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 2wag_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSSHHHHHHM DRYEIKGVDV ASYQGDIDWR ELEKQNMKFA FIKATEGSAF DATA SEQUENCE VDKYFSKNWT NANKTSMRVG AYHFFSFDSK GETQAEQFIR NVPKYKQALP DATA SEQUENCE PVIDVEFYAN KKDNPPKRED VTKELSVMIE MLEKHYGKKV ILYATQEAYD DATA SEQUENCE LYIKDAYPQC DIWIRSVLTK PSLSDERKWT FWQYTNRGKL SGYNGKEKYI DATA SEQUENCE DLNVFYGNEE EFENYGM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.922 174.900 0.037 0.000 0.946 2 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 S N -0.346 115.377 115.700 0.039 0.000 2.478 3 S HA 0.714 5.182 4.470 -0.002 0.000 0.312 3 S C -0.007 174.599 174.600 0.010 0.000 1.094 3 S CA -0.381 57.840 58.200 0.035 0.000 1.081 3 S CB 1.569 64.804 63.200 0.058 0.000 1.007 3 S HN 0.887 nan 8.310 nan 0.000 0.475 4 S N 0.679 116.365 115.700 -0.023 0.000 2.616 4 S HA 0.251 4.719 4.470 -0.002 0.000 0.277 4 S C 1.054 175.570 174.600 -0.140 0.000 1.234 4 S CA -0.429 57.736 58.200 -0.058 0.000 1.028 4 S CB 0.301 63.473 63.200 -0.045 0.000 0.988 4 S HN 0.901 nan 8.310 nan 0.000 0.522 5 H N 1.653 120.592 119.070 -0.218 0.000 2.547 5 H HA 0.263 4.817 4.556 -0.002 0.000 0.272 5 H C 0.450 175.557 175.328 -0.368 0.000 0.989 5 H CA 0.429 56.303 56.048 -0.290 0.000 1.214 5 H CB -0.300 29.316 29.762 -0.244 0.000 1.389 5 H HN 0.522 nan 8.280 nan 0.000 0.577 6 H N 0.804 119.549 119.070 -0.541 0.000 2.615 6 H HA 0.202 4.757 4.556 -0.002 0.000 0.363 6 H C -0.347 174.762 175.328 -0.365 0.000 1.148 6 H CA -0.024 55.818 56.048 -0.344 0.000 1.401 6 H CB 0.646 30.243 29.762 -0.274 0.000 1.461 6 H HN 0.514 nan 8.280 nan 0.000 0.588 7 H N -0.706 118.365 119.070 0.002 0.000 2.621 7 H HA 0.168 4.722 4.556 -0.002 0.000 0.360 7 H C -0.346 174.812 175.328 -0.283 0.000 1.163 7 H CA -0.690 55.264 56.048 -0.156 0.000 1.194 7 H CB 1.165 30.780 29.762 -0.245 0.000 1.649 7 H HN 0.568 nan 8.280 nan 0.000 0.532 8 H N 1.954 120.950 119.070 -0.124 0.000 2.580 8 H HA 0.219 4.773 4.556 -0.002 0.000 0.322 8 H C -0.584 174.675 175.328 -0.115 0.000 1.082 8 H CA -0.145 55.860 56.048 -0.072 0.000 1.383 8 H CB 0.170 29.984 29.762 0.087 0.000 1.450 8 H HN 0.561 nan 8.280 nan 0.000 0.505 9 H N 2.911 121.860 119.070 -0.201 0.000 2.616 9 H HA 0.170 4.724 4.556 -0.002 0.000 0.353 9 H C 0.025 174.951 175.328 -0.670 0.000 1.170 9 H CA -0.737 55.123 56.048 -0.314 0.000 1.212 9 H CB 1.049 30.649 29.762 -0.270 0.000 1.653 9 H HN 0.857 nan 8.280 nan 0.000 0.537 10 H N -0.651 117.858 119.070 -0.935 0.000 2.615 10 H HA 0.253 4.808 4.556 -0.002 0.000 0.363 10 H C 0.078 175.295 175.328 -0.185 0.000 1.148 10 H CA -0.647 54.818 56.048 -0.972 0.000 1.401 10 H CB 0.454 29.397 29.762 -1.365 0.000 1.461 10 H HN 0.359 nan 8.280 nan 0.000 0.588 11 M N 2.249 122.094 119.600 0.408 0.000 2.249 11 M HA -0.060 4.419 4.480 -0.002 0.000 0.340 11 M C 0.619 177.085 176.300 0.276 0.000 1.166 11 M CA 0.153 55.669 55.300 0.361 0.000 1.115 11 M CB 0.492 33.395 32.600 0.504 0.000 1.606 11 M HN 0.729 nan 8.290 nan 0.000 0.448 12 D N 1.708 122.151 120.400 0.073 0.000 2.218 12 D HA -0.149 4.489 4.640 -0.002 0.000 0.204 12 D C 1.864 178.174 176.300 0.016 0.000 0.976 12 D CA 1.227 55.247 54.000 0.033 0.000 0.853 12 D CB -0.153 40.630 40.800 -0.027 0.000 0.939 12 D HN 0.599 nan 8.370 nan 0.000 0.481 13 R N 0.033 120.456 120.500 -0.128 0.000 2.237 13 R HA -0.126 4.213 4.340 -0.002 0.000 0.219 13 R C 0.025 176.131 176.300 -0.323 0.000 1.080 13 R CA 0.606 56.534 56.100 -0.286 0.000 0.995 13 R CB -0.489 29.541 30.300 -0.451 0.000 0.875 13 R HN 0.118 nan 8.270 nan 0.000 0.462 14 Y N 1.820 122.209 120.300 0.147 0.000 2.434 14 Y HA 0.271 4.819 4.550 -0.002 0.000 0.341 14 Y C 0.486 176.360 175.900 -0.043 0.000 0.965 14 Y CA -1.045 57.098 58.100 0.072 0.000 1.205 14 Y CB 1.437 39.994 38.460 0.162 0.000 1.121 14 Y HN 0.052 nan 8.280 nan 0.000 0.507 15 E N 2.425 122.680 120.200 0.091 0.000 2.474 15 E HA 0.140 4.489 4.350 -0.002 0.000 0.195 15 E C -0.230 176.374 176.600 0.006 0.000 1.039 15 E CA 0.233 56.658 56.400 0.042 0.000 0.881 15 E CB 0.617 30.345 29.700 0.047 0.000 0.970 15 E HN 0.406 nan 8.360 nan 0.000 0.486 16 I N 3.302 123.885 120.570 0.022 0.000 2.306 16 I HA 0.152 4.320 4.170 -0.002 0.000 0.288 16 I C 0.177 176.321 176.117 0.045 0.000 1.036 16 I CA -0.311 60.987 61.300 -0.003 0.000 1.221 16 I CB 0.432 38.398 38.000 -0.058 0.000 1.385 16 I HN -0.015 nan 8.210 nan 0.000 0.472 17 K N 4.965 125.335 120.400 -0.049 0.000 2.281 17 K HA 0.953 5.272 4.320 -0.002 0.000 0.242 17 K C -0.365 175.899 176.600 -0.560 0.000 0.971 17 K CA -0.787 55.421 56.287 -0.132 0.000 0.834 17 K CB 2.961 35.404 32.500 -0.096 0.000 1.181 17 K HN 0.555 nan 8.250 nan 0.000 0.435 18 G N 0.103 108.338 108.800 -0.943 0.000 2.600 18 G HA2 0.490 4.449 3.960 -0.002 0.000 0.293 18 G HA3 0.490 4.449 3.960 -0.002 0.000 0.293 18 G C -1.306 173.189 174.900 -0.674 0.000 1.408 18 G CA -0.449 43.771 45.100 -1.466 0.000 0.782 18 G HN 0.803 nan 8.290 nan 0.000 0.482 19 V N -1.721 117.976 119.914 -0.360 0.000 3.019 19 V HA 0.952 5.070 4.120 -0.002 0.000 0.317 19 V C -0.950 175.298 176.094 0.256 0.000 1.094 19 V CA -0.637 61.659 62.300 -0.007 0.000 1.000 19 V CB 1.828 33.669 31.823 0.031 0.000 1.060 19 V HN 1.100 nan 8.190 nan 0.000 0.443 20 D N 0.852 121.458 120.400 0.344 0.000 2.738 20 D HA 0.705 5.344 4.640 -0.002 0.000 0.237 20 D C -0.526 176.022 176.300 0.414 0.000 1.123 20 D CA -0.663 53.647 54.000 0.516 0.000 0.856 20 D CB 2.254 43.439 40.800 0.643 0.000 1.552 20 D HN 1.097 nan 8.370 nan 0.000 0.480 21 V N -1.614 118.600 119.914 0.499 0.000 3.114 21 V HA 1.015 5.134 4.120 -0.002 0.000 0.308 21 V C -0.843 175.484 176.094 0.388 0.000 1.168 21 V CA -0.667 61.864 62.300 0.386 0.000 1.015 21 V CB 1.083 33.100 31.823 0.325 0.000 1.050 21 V HN 1.132 nan 8.190 nan 0.000 0.433 22 A N 1.411 124.392 122.820 0.269 0.000 2.507 22 A HA 0.840 5.159 4.320 -0.002 0.000 0.284 22 A C 1.099 178.671 177.584 -0.020 0.000 1.281 22 A CA 0.051 52.159 52.037 0.117 0.000 0.744 22 A CB 0.947 20.022 19.000 0.126 0.000 1.332 22 A HN 2.149 nan 8.150 nan 0.000 0.454 23 S N -1.090 114.412 115.700 -0.330 0.000 2.419 23 S HA -0.195 4.274 4.470 -0.002 0.000 0.233 23 S C 1.374 175.766 174.600 -0.346 0.000 1.016 23 S CA 2.059 60.026 58.200 -0.388 0.000 0.974 23 S CB -0.828 61.923 63.200 -0.748 0.000 0.786 23 S HN 0.664 nan 8.310 nan 0.000 0.492 24 Y N 1.636 121.987 120.300 0.084 0.000 2.483 24 Y HA 0.105 4.654 4.550 -0.001 0.000 0.291 24 Y C 2.405 178.371 175.900 0.111 0.000 1.143 24 Y CA 0.513 58.655 58.100 0.070 0.000 1.289 24 Y CB -0.896 37.585 38.460 0.035 0.000 0.983 24 Y HN 0.285 nan 8.280 nan 0.000 0.556 25 Q N 0.166 120.076 119.800 0.184 0.000 2.444 25 Q HA 0.230 4.569 4.340 -0.002 0.000 0.206 25 Q C 1.524 177.603 176.000 0.131 0.000 0.948 25 Q CA 0.586 56.482 55.803 0.155 0.000 0.946 25 Q CB -0.235 28.577 28.738 0.122 0.000 1.027 25 Q HN 0.505 nan 8.270 nan 0.000 0.513 26 G N 0.463 109.388 108.800 0.209 0.000 2.562 26 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.250 26 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.250 26 G C -0.999 173.945 174.900 0.073 0.000 1.269 26 G CA -0.340 44.899 45.100 0.231 0.000 0.919 26 G HN 0.231 nan 8.290 nan 0.000 0.574 27 D N 1.265 121.638 120.400 -0.044 0.000 2.338 27 D HA 0.426 5.065 4.640 -0.002 0.000 0.255 27 D C 0.627 176.836 176.300 -0.152 0.000 1.237 27 D CA 0.089 53.992 54.000 -0.162 0.000 0.883 27 D CB 0.664 41.391 40.800 -0.121 0.000 1.087 27 D HN 0.378 nan 8.370 nan 0.000 0.485 28 I N 2.097 122.532 120.570 -0.224 0.000 2.353 28 I HA 0.057 4.225 4.170 -0.002 0.000 0.293 28 I C 0.538 176.400 176.117 -0.425 0.000 0.992 28 I CA -0.512 60.521 61.300 -0.446 0.000 1.268 28 I CB 1.386 38.858 38.000 -0.881 0.000 1.387 28 I HN 0.204 nan 8.210 nan 0.000 0.478 29 D N 5.947 126.146 120.400 -0.334 0.000 2.441 29 D HA 0.068 4.707 4.640 -0.002 0.000 0.221 29 D C 0.705 176.884 176.300 -0.202 0.000 1.156 29 D CA -0.276 53.634 54.000 -0.149 0.000 0.896 29 D CB 0.364 41.161 40.800 -0.006 0.000 1.028 29 D HN 0.372 nan 8.370 nan 0.000 0.509 30 W N 3.392 124.684 121.300 -0.014 0.000 2.402 30 W HA -0.131 4.526 4.660 -0.006 0.000 0.286 30 W C 2.439 178.946 176.519 -0.020 0.000 1.221 30 W CA 0.138 57.467 57.345 -0.026 0.000 1.257 30 W CB 0.063 29.498 29.460 -0.042 0.000 1.120 30 W HN 0.398 nan 8.180 nan 0.000 0.551 31 R N 0.421 121.031 120.500 0.184 0.000 2.096 31 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 31 R C 1.575 177.922 176.300 0.078 0.000 1.127 31 R CA 1.661 57.830 56.100 0.116 0.000 0.968 31 R CB -1.066 29.290 30.300 0.092 0.000 0.861 31 R HN 0.188 nan 8.270 nan 0.000 0.440 32 E N 1.373 121.607 120.200 0.057 0.000 2.106 32 E HA -0.005 4.344 4.350 -0.002 0.000 0.192 32 E C 2.191 178.763 176.600 -0.046 0.000 0.984 32 E CA 0.759 57.165 56.400 0.009 0.000 0.806 32 E CB -0.187 29.484 29.700 -0.048 0.000 0.750 32 E HN 0.337 nan 8.360 nan 0.000 0.458 33 L N 0.379 121.562 121.223 -0.067 0.000 2.046 33 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 33 L C 2.608 179.478 176.870 0.001 0.000 1.077 33 L CA 1.677 56.478 54.840 -0.064 0.000 0.747 33 L CB -0.482 41.518 42.059 -0.099 0.000 0.896 33 L HN 0.270 nan 8.230 nan 0.000 0.432 34 E N 0.860 121.091 120.200 0.053 0.000 2.118 34 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 34 E C 1.973 178.589 176.600 0.026 0.000 0.992 34 E CA 1.303 57.734 56.400 0.052 0.000 0.804 34 E CB 0.102 29.844 29.700 0.071 0.000 0.741 34 E HN 0.381 nan 8.360 nan 0.000 0.458 35 K N -0.140 120.272 120.400 0.021 0.000 2.442 35 K HA -0.104 4.215 4.320 -0.002 0.000 0.198 35 K C 1.279 177.879 176.600 -0.000 0.000 1.042 35 K CA 0.755 57.050 56.287 0.015 0.000 0.958 35 K CB 0.091 32.606 32.500 0.024 0.000 0.766 35 K HN 0.238 nan 8.250 nan 0.000 0.474 36 Q N 0.357 120.149 119.800 -0.014 0.000 2.201 36 Q HA 0.065 4.404 4.340 -0.002 0.000 0.217 36 Q C -0.466 175.525 176.000 -0.014 0.000 0.860 36 Q CA -0.292 55.498 55.803 -0.022 0.000 0.984 36 Q CB 0.344 29.055 28.738 -0.045 0.000 1.095 36 Q HN 0.174 nan 8.270 nan 0.000 0.477 37 N N 0.571 119.268 118.700 -0.005 0.000 2.741 37 N HA -0.148 4.590 4.740 -0.002 0.000 0.250 37 N C -0.977 174.520 175.510 -0.023 0.000 1.115 37 N CA 0.547 53.596 53.050 -0.002 0.000 0.724 37 N CB -0.400 38.091 38.487 0.007 0.000 1.090 37 N HN 0.218 nan 8.380 nan 0.000 0.558 38 M N 0.485 120.063 119.600 -0.037 0.000 2.184 38 M HA 0.079 4.558 4.480 -0.002 0.000 0.351 38 M C 1.472 177.737 176.300 -0.057 0.000 1.395 38 M CA 0.434 55.679 55.300 -0.092 0.000 1.117 38 M CB 0.698 33.247 32.600 -0.085 0.000 1.708 38 M HN 0.082 nan 8.290 nan 0.000 0.468 39 K N 2.727 123.072 120.400 -0.091 0.000 2.352 39 K HA 0.154 4.473 4.320 -0.002 0.000 0.194 39 K C -0.281 176.463 176.600 0.239 0.000 1.038 39 K CA 0.586 56.919 56.287 0.076 0.000 1.023 39 K CB 0.453 33.013 32.500 0.099 0.000 0.840 39 K HN 0.617 nan 8.250 nan 0.000 0.519 40 F N -1.679 118.293 119.950 0.037 0.000 2.686 40 F HA 0.713 5.239 4.527 -0.002 0.000 0.311 40 F C -1.763 174.031 175.800 -0.010 0.000 1.128 40 F CA -1.638 56.375 58.000 0.021 0.000 0.946 40 F CB 1.134 40.188 39.000 0.090 0.000 1.336 40 F HN -0.284 nan 8.300 nan 0.000 0.457 41 A N 1.580 124.465 122.820 0.109 0.000 2.455 41 A HA 0.790 5.109 4.320 -0.002 0.000 0.300 41 A C -2.256 175.333 177.584 0.008 0.000 1.040 41 A CA -0.510 51.608 52.037 0.135 0.000 0.697 41 A CB 0.925 20.058 19.000 0.222 0.000 1.265 41 A HN 0.640 nan 8.150 nan 0.000 0.407 42 F N 1.843 122.040 119.950 0.412 0.000 2.426 42 F HA 0.601 5.126 4.527 -0.002 0.000 0.348 42 F C 0.098 176.250 175.800 0.586 0.000 1.124 42 F CA -0.442 57.844 58.000 0.477 0.000 1.008 42 F CB 1.709 41.009 39.000 0.499 0.000 1.139 42 F HN 0.361 nan 8.300 nan 0.000 0.452 43 I N 3.416 124.405 120.570 0.698 0.000 2.404 43 I HA 0.267 4.436 4.170 -0.002 0.000 0.293 43 I C -0.019 176.271 176.117 0.287 0.000 0.992 43 I CA -1.057 60.571 61.300 0.547 0.000 1.149 43 I CB 1.726 40.035 38.000 0.515 0.000 1.315 43 I HN 0.468 nan 8.210 nan 0.000 0.446 44 K N 4.633 124.953 120.400 -0.133 0.000 2.447 44 K HA 0.257 4.576 4.320 -0.002 0.000 0.281 44 K C 0.449 176.917 176.600 -0.221 0.000 1.031 44 K CA 0.238 56.072 56.287 -0.755 0.000 1.019 44 K CB 0.967 33.077 32.500 -0.649 0.000 0.918 44 K HN 0.837 nan 8.250 nan 0.000 0.476 45 A N 3.462 126.025 122.820 -0.427 0.000 1.944 45 A HA 0.120 4.439 4.320 -0.002 0.000 0.209 45 A C 0.364 177.707 177.584 -0.401 0.000 1.328 45 A CA 1.052 52.591 52.037 -0.830 0.000 0.693 45 A CB -0.002 18.116 19.000 -1.470 0.000 0.994 45 A HN 0.790 nan 8.150 nan 0.000 0.485 46 T N -2.248 112.211 114.554 -0.159 0.000 2.901 46 T HA 0.656 5.005 4.350 -0.002 0.000 0.293 46 T C -1.026 173.667 174.700 -0.012 0.000 1.084 46 T CA -0.611 61.503 62.100 0.023 0.000 1.008 46 T CB 2.186 71.172 68.868 0.197 0.000 1.170 46 T HN 0.350 nan 8.240 nan 0.000 0.509 47 E N -0.222 120.016 120.200 0.063 0.000 2.308 47 E HA 0.521 4.870 4.350 -0.002 0.000 0.275 47 E C 0.626 177.210 176.600 -0.026 0.000 0.890 47 E CA -0.111 56.195 56.400 -0.157 0.000 0.754 47 E CB 1.255 30.841 29.700 -0.189 0.000 1.207 47 E HN 1.285 nan 8.360 nan 0.000 0.426 48 G N 2.408 111.161 108.800 -0.079 0.000 2.574 48 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.282 48 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.282 48 G C 0.852 175.847 174.900 0.159 0.000 1.257 48 G CA 0.621 45.742 45.100 0.035 0.000 0.956 48 G HN 1.031 nan 8.290 nan 0.000 0.560 49 S N -1.127 114.616 115.700 0.073 0.000 2.470 49 S HA 0.502 4.970 4.470 -0.002 0.000 0.225 49 S C 1.797 176.435 174.600 0.064 0.000 1.006 49 S CA 1.577 59.812 58.200 0.058 0.000 0.934 49 S CB 0.396 63.611 63.200 0.025 0.000 0.778 49 S HN 2.241 nan 8.310 nan 0.000 0.517 50 A N -0.416 122.455 122.820 0.085 0.000 2.710 50 A HA 0.492 4.811 4.320 -0.002 0.000 0.212 50 A C -0.102 177.532 177.584 0.082 0.000 1.358 50 A CA -0.488 51.587 52.037 0.065 0.000 1.048 50 A CB -0.071 18.958 19.000 0.049 0.000 1.345 50 A HN 0.450 nan 8.150 nan 0.000 0.583 51 F N 1.244 121.172 119.950 -0.036 0.000 2.385 51 F HA 0.599 5.125 4.527 -0.001 0.000 0.336 51 F C -0.492 175.266 175.800 -0.070 0.000 1.100 51 F CA -0.418 57.546 58.000 -0.059 0.000 1.116 51 F CB 1.493 40.442 39.000 -0.085 0.000 1.166 51 F HN -0.109 nan 8.300 nan 0.000 0.511 52 V N 5.743 125.149 119.914 -0.846 0.000 2.444 52 V HA 0.154 4.273 4.120 -0.002 0.000 0.294 52 V C -0.399 175.180 176.094 -0.857 0.000 1.022 52 V CA -1.142 60.801 62.300 -0.596 0.000 0.850 52 V CB 1.448 33.062 31.823 -0.349 0.000 0.992 52 V HN 0.731 nan 8.190 nan 0.000 0.426 53 D N 4.185 124.361 120.400 -0.373 0.000 2.493 53 D HA -0.007 4.632 4.640 -0.002 0.000 0.240 53 D C 1.199 177.394 176.300 -0.176 0.000 1.142 53 D CA -0.057 53.840 54.000 -0.170 0.000 0.872 53 D CB 1.221 42.023 40.800 0.002 0.000 1.173 53 D HN 0.788 nan 8.370 nan 0.000 0.467 54 K N 3.108 123.360 120.400 -0.247 0.000 2.362 54 K HA -0.163 4.156 4.320 -0.002 0.000 0.200 54 K C 0.601 177.192 176.600 -0.016 0.000 1.046 54 K CA 1.094 57.251 56.287 -0.217 0.000 0.952 54 K CB 0.000 32.301 32.500 -0.332 0.000 0.753 54 K HN 0.379 nan 8.250 nan 0.000 0.466 55 Y N -0.441 119.856 120.300 -0.005 0.000 2.507 55 Y HA 0.184 4.734 4.550 -0.001 0.000 0.254 55 Y C 1.247 177.188 175.900 0.069 0.000 1.171 55 Y CA -1.979 56.140 58.100 0.031 0.000 1.238 55 Y CB -0.358 38.124 38.460 0.037 0.000 1.148 55 Y HN 0.053 nan 8.280 nan 0.000 0.525 56 F N 1.453 121.462 119.950 0.099 0.000 2.069 56 F HA -0.267 4.260 4.527 0.000 0.000 0.298 56 F C 2.495 178.352 175.800 0.094 0.000 1.113 56 F CA 2.013 60.050 58.000 0.061 0.000 1.214 56 F CB -0.510 38.453 39.000 -0.062 0.000 0.978 56 F HN 0.038 nan 8.300 nan 0.000 0.474 57 S N -0.038 115.553 115.700 -0.183 0.000 2.383 57 S HA -0.251 4.218 4.470 -0.002 0.000 0.227 57 S C 2.185 176.693 174.600 -0.154 0.000 1.026 57 S CA 1.270 59.313 58.200 -0.262 0.000 0.981 57 S CB -0.817 62.358 63.200 -0.043 0.000 0.818 57 S HN 0.602 nan 8.310 nan 0.000 0.472 58 K N 1.477 121.848 120.400 -0.049 0.000 2.025 58 K HA -0.098 4.220 4.320 -0.002 0.000 0.207 58 K C 1.899 178.478 176.600 -0.035 0.000 1.049 58 K CA 1.495 57.767 56.287 -0.025 0.000 0.933 58 K CB -0.308 32.184 32.500 -0.013 0.000 0.714 58 K HN 0.271 nan 8.250 nan 0.000 0.438 59 N N 0.609 119.313 118.700 0.006 0.000 2.120 59 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 59 N C 1.418 176.745 175.510 -0.304 0.000 1.024 59 N CA 1.189 54.259 53.050 0.034 0.000 0.852 59 N CB -0.455 38.194 38.487 0.270 0.000 1.003 59 N HN 0.445 nan 8.380 nan 0.000 0.424 60 W N 2.173 123.138 121.300 -0.558 0.000 2.355 60 W HA -0.170 4.487 4.660 -0.005 0.000 0.309 60 W C 1.480 177.769 176.519 -0.383 0.000 1.206 60 W CA 1.514 58.517 57.345 -0.570 0.000 1.284 60 W CB -0.468 28.457 29.460 -0.892 0.000 1.145 60 W HN 0.040 nan 8.180 nan 0.000 0.502 61 T N 1.588 116.048 114.554 -0.156 0.000 2.708 61 T HA -0.220 4.129 4.350 -0.002 0.000 0.266 61 T C 1.435 175.979 174.700 -0.260 0.000 1.037 61 T CA 1.868 63.874 62.100 -0.156 0.000 1.146 61 T CB -0.453 68.385 68.868 -0.050 0.000 0.865 61 T HN 0.086 nan 8.240 nan 0.000 0.435 62 N N 1.329 119.868 118.700 -0.270 0.000 2.216 62 N HA 0.082 4.820 4.740 -0.002 0.000 0.183 62 N C 2.075 177.303 175.510 -0.471 0.000 1.017 62 N CA 1.157 54.065 53.050 -0.236 0.000 0.861 62 N CB -0.590 37.900 38.487 0.006 0.000 0.986 62 N HN 0.406 nan 8.380 nan 0.000 0.428 63 A N 0.972 123.200 122.820 -0.987 0.000 1.930 63 A HA -0.073 4.245 4.320 -0.002 0.000 0.217 63 A C 1.933 179.162 177.584 -0.592 0.000 1.175 63 A CA 1.388 52.775 52.037 -1.084 0.000 0.627 63 A CB -0.729 17.280 19.000 -1.652 0.000 0.815 63 A HN 0.335 nan 8.150 nan 0.000 0.443 64 N N -0.539 117.803 118.700 -0.597 0.000 2.512 64 N HA -0.050 4.689 4.740 -0.002 0.000 0.183 64 N C 1.442 176.775 175.510 -0.295 0.000 1.073 64 N CA 0.825 53.591 53.050 -0.474 0.000 0.911 64 N CB -0.064 38.075 38.487 -0.579 0.000 0.964 64 N HN 0.498 nan 8.380 nan 0.000 0.447 65 K N 0.035 120.290 120.400 -0.242 0.000 2.365 65 K HA -0.021 4.298 4.320 -0.002 0.000 0.199 65 K C 1.068 177.606 176.600 -0.104 0.000 1.045 65 K CA 0.709 56.910 56.287 -0.145 0.000 0.962 65 K CB 0.000 32.440 32.500 -0.101 0.000 0.759 65 K HN 0.327 nan 8.250 nan 0.000 0.469 66 T N -2.622 111.866 114.554 -0.108 0.000 2.814 66 T HA 0.126 4.475 4.350 -0.002 0.000 0.284 66 T C 1.048 175.709 174.700 -0.065 0.000 0.998 66 T CA -0.662 61.407 62.100 -0.052 0.000 0.935 66 T CB 1.436 70.303 68.868 -0.001 0.000 1.167 66 T HN -0.185 nan 8.240 nan 0.000 0.545 67 S N -0.052 115.631 115.700 -0.029 0.000 2.575 67 S HA 0.266 4.735 4.470 -0.002 0.000 0.215 67 S C 0.792 175.386 174.600 -0.010 0.000 0.966 67 S CA -0.337 57.847 58.200 -0.026 0.000 0.911 67 S CB -0.597 62.598 63.200 -0.007 0.000 0.780 67 S HN 0.537 nan 8.310 nan 0.000 0.514 68 M N 1.596 121.192 119.600 -0.007 0.000 2.198 68 M HA 0.204 4.683 4.480 -0.002 0.000 0.315 68 M C 0.515 176.812 176.300 -0.005 0.000 1.134 68 M CA 0.297 55.617 55.300 0.032 0.000 1.171 68 M CB 0.350 32.979 32.600 0.049 0.000 1.413 68 M HN -0.049 nan 8.290 nan 0.000 0.467 69 R N 0.699 121.242 120.500 0.072 0.000 2.308 69 R HA 0.536 4.874 4.340 -0.002 0.000 0.305 69 R C -1.232 175.031 176.300 -0.061 0.000 1.053 69 R CA -0.450 55.644 56.100 -0.010 0.000 0.957 69 R CB 0.757 31.034 30.300 -0.037 0.000 1.022 69 R HN 0.424 nan 8.270 nan 0.000 0.461 70 V N 1.718 121.533 119.914 -0.164 0.000 2.588 70 V HA 0.650 4.769 4.120 -0.002 0.000 0.304 70 V C 0.373 176.403 176.094 -0.107 0.000 1.042 70 V CA -0.729 61.431 62.300 -0.233 0.000 0.877 70 V CB 2.002 33.550 31.823 -0.459 0.000 0.996 70 V HN 1.002 nan 8.190 nan 0.000 0.425 71 G N 2.070 110.861 108.800 -0.015 0.000 2.818 71 G HA2 0.883 4.841 3.960 -0.002 0.000 0.286 71 G HA3 0.883 4.841 3.960 -0.002 0.000 0.286 71 G C -1.206 174.103 174.900 0.682 0.000 1.364 71 G CA -0.292 45.029 45.100 0.369 0.000 0.938 71 G HN 1.104 nan 8.290 nan 0.000 0.490 72 A N -0.827 122.424 122.820 0.718 0.000 2.413 72 A HA 0.851 5.170 4.320 -0.002 0.000 0.307 72 A C -1.170 176.846 177.584 0.720 0.000 1.087 72 A CA -0.716 51.700 52.037 0.632 0.000 0.750 72 A CB 1.330 20.454 19.000 0.207 0.000 1.296 72 A HN 1.619 nan 8.150 nan 0.000 0.423 73 Y N 0.053 120.650 120.300 0.495 0.000 2.524 73 Y HA 0.732 5.281 4.550 -0.001 0.000 0.344 73 Y C -0.379 175.738 175.900 0.361 0.000 1.012 73 Y CA -1.008 57.300 58.100 0.347 0.000 1.068 73 Y CB 1.228 39.808 38.460 0.200 0.000 1.249 73 Y HN 0.777 nan 8.280 nan 0.000 0.468 74 H N 3.985 123.236 119.070 0.302 0.000 2.459 74 H HA 0.311 4.866 4.556 -0.003 0.000 0.332 74 H C -1.850 173.643 175.328 0.275 0.000 1.094 74 H CA -0.897 55.283 56.048 0.220 0.000 1.224 74 H CB 1.226 30.984 29.762 -0.007 0.000 1.449 74 H HN 0.858 nan 8.280 nan 0.000 0.484 75 F N 6.684 126.417 119.950 -0.362 0.000 2.390 75 F HA 0.147 4.673 4.527 -0.002 0.000 0.361 75 F C -0.548 175.000 175.800 -0.420 0.000 1.124 75 F CA -0.688 57.173 58.000 -0.232 0.000 1.149 75 F CB 0.104 39.007 39.000 -0.162 0.000 1.160 75 F HN 0.454 nan 8.300 nan 0.000 0.501 76 F N 5.312 125.003 119.950 -0.432 0.000 2.518 76 F HA 0.216 4.741 4.527 -0.003 0.000 0.359 76 F C 0.253 175.878 175.800 -0.293 0.000 1.118 76 F CA 0.238 58.080 58.000 -0.264 0.000 1.287 76 F CB 0.647 39.410 39.000 -0.395 0.000 1.132 76 F HN 0.343 nan 8.300 nan 0.000 0.587 77 S N 4.985 120.181 115.700 -0.840 0.000 2.475 77 S HA 0.373 4.841 4.470 -0.002 0.000 0.298 77 S C 0.421 174.418 174.600 -1.006 0.000 1.119 77 S CA -0.662 57.160 58.200 -0.629 0.000 1.085 77 S CB 0.376 63.394 63.200 -0.304 0.000 1.028 77 S HN 0.530 nan 8.310 nan 0.000 0.489 78 F N 1.815 121.672 119.950 -0.155 0.000 2.802 78 F HA 0.247 4.773 4.527 -0.002 0.000 0.300 78 F C 1.522 177.272 175.800 -0.084 0.000 1.168 78 F CA 0.121 58.050 58.000 -0.119 0.000 1.433 78 F CB 0.224 39.241 39.000 0.028 0.000 1.115 78 F HN 0.548 nan 8.300 nan 0.000 0.582 79 D N -0.894 119.528 120.400 0.037 0.000 2.513 79 D HA 0.129 4.768 4.640 -0.002 0.000 0.222 79 D C 0.284 176.582 176.300 -0.004 0.000 1.210 79 D CA 0.389 54.419 54.000 0.049 0.000 0.825 79 D CB 0.599 41.454 40.800 0.090 0.000 1.037 79 D HN 0.233 nan 8.370 nan 0.000 0.506 80 S N -0.872 114.787 115.700 -0.069 0.000 2.618 80 S HA 0.478 4.947 4.470 -0.002 0.000 0.277 80 S C -0.316 174.250 174.600 -0.057 0.000 1.138 80 S CA -0.926 57.245 58.200 -0.048 0.000 0.844 80 S CB 2.608 65.784 63.200 -0.040 0.000 1.127 80 S HN -0.197 nan 8.310 nan 0.000 0.474 81 K N 0.165 120.555 120.400 -0.017 0.000 2.355 81 K HA 0.313 4.631 4.320 -0.002 0.000 0.270 81 K C 1.573 178.180 176.600 0.011 0.000 1.003 81 K CA 0.233 56.525 56.287 0.008 0.000 0.957 81 K CB 0.221 32.730 32.500 0.015 0.000 0.939 81 K HN 0.821 nan 8.250 nan 0.000 0.482 82 G N 1.560 110.395 108.800 0.059 0.000 2.442 82 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.219 82 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.219 82 G C 1.278 176.190 174.900 0.021 0.000 1.141 82 G CA 0.817 45.967 45.100 0.082 0.000 0.763 82 G HN 0.852 nan 8.290 nan 0.000 0.554 83 E N -0.218 119.991 120.200 0.016 0.000 2.077 83 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 83 E C 2.465 179.056 176.600 -0.015 0.000 0.989 83 E CA 1.583 57.983 56.400 0.000 0.000 0.800 83 E CB -0.308 29.395 29.700 0.005 0.000 0.746 83 E HN 0.381 nan 8.360 nan 0.000 0.452 84 T N -0.509 114.038 114.554 -0.011 0.000 2.904 84 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 84 T C 1.819 176.506 174.700 -0.022 0.000 1.059 84 T CA 1.382 63.474 62.100 -0.013 0.000 1.137 84 T CB -0.054 68.812 68.868 -0.005 0.000 0.879 84 T HN 0.231 nan 8.240 nan 0.000 0.467 85 Q N 0.252 120.029 119.800 -0.038 0.000 2.079 85 Q HA 0.026 4.364 4.340 -0.002 0.000 0.200 85 Q C 2.730 178.605 176.000 -0.208 0.000 0.974 85 Q CA 1.463 57.207 55.803 -0.099 0.000 0.840 85 Q CB -0.340 28.335 28.738 -0.105 0.000 0.898 85 Q HN 0.661 nan 8.270 nan 0.000 0.430 86 A N 1.439 124.174 122.820 -0.142 0.000 1.902 86 A HA -0.235 4.083 4.320 -0.002 0.000 0.217 86 A C 1.821 179.382 177.584 -0.037 0.000 1.181 86 A CA 1.553 53.530 52.037 -0.100 0.000 0.623 86 A CB -0.431 18.535 19.000 -0.057 0.000 0.818 86 A HN 0.336 nan 8.150 nan 0.000 0.443 87 E N -0.803 119.369 120.200 -0.047 0.000 2.153 87 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 87 E C 2.215 178.789 176.600 -0.042 0.000 0.988 87 E CA 1.419 57.787 56.400 -0.054 0.000 0.811 87 E CB -0.132 29.541 29.700 -0.044 0.000 0.746 87 E HN 0.860 nan 8.360 nan 0.000 0.466 88 Q N 0.287 120.078 119.800 -0.015 0.000 2.046 88 Q HA -0.190 4.149 4.340 -0.002 0.000 0.200 88 Q C 1.942 177.951 176.000 0.015 0.000 0.975 88 Q CA 1.266 57.071 55.803 0.004 0.000 0.836 88 Q CB -0.261 28.511 28.738 0.058 0.000 0.896 88 Q HN 0.290 nan 8.270 nan 0.000 0.428 89 F N 0.779 120.661 119.950 -0.113 0.000 2.102 89 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 89 F C 1.770 177.509 175.800 -0.102 0.000 1.105 89 F CA 1.584 59.518 58.000 -0.109 0.000 1.239 89 F CB -0.109 38.821 39.000 -0.115 0.000 0.991 89 F HN 0.108 nan 8.300 nan 0.000 0.474 90 I N 0.855 121.466 120.570 0.068 0.000 2.286 90 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 90 I C 2.377 178.376 176.117 -0.196 0.000 1.115 90 I CA 1.710 62.938 61.300 -0.120 0.000 1.392 90 I CB -0.495 37.288 38.000 -0.360 0.000 1.065 90 I HN 0.192 nan 8.210 nan 0.000 0.418 91 R N 0.349 120.754 120.500 -0.159 0.000 2.323 91 R HA 0.025 4.363 4.340 -0.002 0.000 0.198 91 R C 1.281 177.486 176.300 -0.159 0.000 0.988 91 R CA 0.785 56.804 56.100 -0.136 0.000 1.041 91 R CB -0.360 29.883 30.300 -0.096 0.000 0.926 91 R HN 0.394 nan 8.270 nan 0.000 0.476 92 N N 0.191 118.738 118.700 -0.256 0.000 2.397 92 N HA 0.082 4.821 4.740 -0.002 0.000 0.190 92 N C -0.617 174.643 175.510 -0.416 0.000 1.099 92 N CA 0.259 53.119 53.050 -0.316 0.000 0.876 92 N CB 1.241 39.470 38.487 -0.430 0.000 1.143 92 N HN -0.053 nan 8.380 nan 0.000 0.468 93 V N 5.015 124.584 119.914 -0.575 0.000 2.328 93 V HA 0.326 4.445 4.120 -0.002 0.000 0.278 93 V C -2.169 173.712 176.094 -0.354 0.000 1.021 93 V CA -1.556 60.315 62.300 -0.716 0.000 0.838 93 V CB 1.723 32.803 31.823 -1.238 0.000 0.999 93 V HN 0.012 nan 8.190 nan 0.000 0.447 94 P HA 0.217 nan 4.420 nan 0.000 0.272 94 P C -0.746 176.531 177.300 -0.038 0.000 1.230 94 P CA -0.496 62.506 63.100 -0.163 0.000 0.788 94 P CB 0.827 32.438 31.700 -0.147 0.000 0.949 95 K N 1.920 122.416 120.400 0.160 0.000 2.284 95 K HA 0.298 4.617 4.320 -0.002 0.000 0.287 95 K C -0.662 176.155 176.600 0.361 0.000 1.081 95 K CA -0.125 56.325 56.287 0.272 0.000 0.910 95 K CB 0.099 32.656 32.500 0.095 0.000 1.088 95 K HN 0.396 nan 8.250 nan 0.000 0.478 96 Y N 1.495 121.969 120.300 0.290 0.000 2.364 96 Y HA 0.182 4.730 4.550 -0.003 0.000 0.340 96 Y C 1.247 177.237 175.900 0.150 0.000 0.975 96 Y CA -1.929 56.290 58.100 0.198 0.000 1.089 96 Y CB 1.482 40.064 38.460 0.204 0.000 1.192 96 Y HN 0.468 nan 8.280 nan 0.000 0.454 97 K N 0.966 121.518 120.400 0.252 0.000 2.103 97 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 97 K C 1.072 177.741 176.600 0.115 0.000 1.048 97 K CA 1.592 57.966 56.287 0.145 0.000 0.930 97 K CB 0.296 32.844 32.500 0.081 0.000 0.716 97 K HN 0.616 nan 8.250 nan 0.000 0.444 98 Q N -0.111 119.758 119.800 0.114 0.000 2.451 98 Q HA 0.144 4.483 4.340 -0.002 0.000 0.206 98 Q C 0.300 176.338 176.000 0.063 0.000 0.947 98 Q CA 0.394 56.227 55.803 0.049 0.000 0.937 98 Q CB 0.332 29.068 28.738 -0.003 0.000 1.025 98 Q HN 0.297 nan 8.270 nan 0.000 0.511 99 A N 0.874 123.794 122.820 0.167 0.000 2.406 99 A HA 0.275 4.593 4.320 -0.002 0.000 0.243 99 A C 0.225 177.868 177.584 0.098 0.000 1.082 99 A CA -0.338 51.795 52.037 0.160 0.000 0.786 99 A CB 0.145 19.329 19.000 0.306 0.000 1.029 99 A HN 0.307 nan 8.150 nan 0.000 0.495 100 L N 1.299 122.572 121.223 0.083 0.000 2.464 100 L HA 0.224 4.563 4.340 -0.002 0.000 0.264 100 L C -1.878 175.131 176.870 0.232 0.000 1.199 100 L CA -1.574 53.347 54.840 0.136 0.000 0.818 100 L CB 0.087 42.189 42.059 0.071 0.000 1.102 100 L HN 0.455 nan 8.230 nan 0.000 0.473 101 P HA 0.078 nan 4.420 nan 0.000 0.270 101 P C -2.500 174.953 177.300 0.255 0.000 1.223 101 P CA -0.916 62.307 63.100 0.205 0.000 0.785 101 P CB -0.226 31.582 31.700 0.180 0.000 0.923 102 P HA 0.054 nan 4.420 nan 0.000 0.271 102 P C -0.830 176.488 177.300 0.030 0.000 1.218 102 P CA 0.308 63.436 63.100 0.047 0.000 0.780 102 P CB 0.420 31.991 31.700 -0.216 0.000 0.901 103 V N 3.938 123.870 119.914 0.030 0.000 2.555 103 V HA 0.404 4.522 4.120 -0.002 0.000 0.302 103 V C 0.419 176.474 176.094 -0.065 0.000 1.038 103 V CA -0.626 61.677 62.300 0.005 0.000 0.887 103 V CB 1.567 33.416 31.823 0.043 0.000 0.991 103 V HN 0.353 nan 8.190 nan 0.000 0.434 104 I N 3.541 124.053 120.570 -0.098 0.000 2.362 104 I HA 0.382 4.551 4.170 -0.002 0.000 0.289 104 I C -0.530 175.501 176.117 -0.143 0.000 0.994 104 I CA -0.334 60.903 61.300 -0.105 0.000 1.158 104 I CB 1.644 39.532 38.000 -0.186 0.000 1.315 104 I HN 0.535 nan 8.210 nan 0.000 0.451 105 D N 7.158 127.459 120.400 -0.166 0.000 2.359 105 D HA 0.288 4.926 4.640 -0.002 0.000 0.230 105 D C -1.015 175.029 176.300 -0.427 0.000 1.118 105 D CA -0.221 53.598 54.000 -0.302 0.000 0.844 105 D CB 1.596 42.100 40.800 -0.494 0.000 1.059 105 D HN 0.135 nan 8.370 nan 0.000 0.493 106 V N 5.661 125.385 119.914 -0.317 0.000 2.350 106 V HA 0.423 4.541 4.120 -0.002 0.000 0.285 106 V C 0.074 176.048 176.094 -0.200 0.000 1.014 106 V CA -0.517 61.588 62.300 -0.325 0.000 0.831 106 V CB 1.015 32.617 31.823 -0.367 0.000 1.000 106 V HN 0.654 nan 8.190 nan 0.000 0.433 107 E N 3.706 123.820 120.200 -0.143 0.000 2.429 107 E HA 0.527 4.875 4.350 -0.002 0.000 0.280 107 E C -1.587 175.146 176.600 0.221 0.000 1.068 107 E CA -0.997 55.401 56.400 -0.003 0.000 0.837 107 E CB 1.229 30.982 29.700 0.089 0.000 1.357 107 E HN 0.188 nan 8.360 nan 0.000 0.455 108 F N 1.066 121.257 119.950 0.401 0.000 2.450 108 F HA 0.402 4.927 4.527 -0.002 0.000 0.339 108 F C 0.195 176.262 175.800 0.445 0.000 1.146 108 F CA 0.514 58.729 58.000 0.358 0.000 1.267 108 F CB 0.340 39.433 39.000 0.155 0.000 1.178 108 F HN 0.471 nan 8.300 nan 0.000 0.585 109 Y N -0.341 120.261 120.300 0.502 0.000 2.725 109 Y HA 0.687 5.236 4.550 -0.001 0.000 0.333 109 Y C 0.115 176.137 175.900 0.202 0.000 1.242 109 Y CA -1.680 56.599 58.100 0.299 0.000 1.059 109 Y CB 0.219 38.843 38.460 0.274 0.000 1.306 109 Y HN 0.924 nan 8.280 nan 0.000 0.454 110 A N 1.572 124.540 122.820 0.245 0.000 5.395 110 A HA -0.442 3.877 4.320 -0.002 0.000 0.332 110 A C 0.555 178.143 177.584 0.006 0.000 1.754 110 A CA 2.397 54.496 52.037 0.105 0.000 0.716 110 A CB -2.048 17.041 19.000 0.147 0.000 1.411 110 A HN 1.065 nan 8.150 nan 0.000 0.398 111 N N -0.158 118.518 118.700 -0.041 0.000 2.203 111 N HA 0.150 4.889 4.740 -0.002 0.000 0.207 111 N C 1.120 176.567 175.510 -0.105 0.000 1.130 111 N CA 0.058 53.071 53.050 -0.062 0.000 0.861 111 N CB 0.306 38.766 38.487 -0.045 0.000 1.005 111 N HN 0.416 nan 8.380 nan 0.000 0.507 112 K N 1.521 121.837 120.400 -0.140 0.000 2.074 112 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 112 K C 1.717 178.219 176.600 -0.163 0.000 1.048 112 K CA 1.224 57.431 56.287 -0.134 0.000 0.926 112 K CB -0.132 32.287 32.500 -0.135 0.000 0.713 112 K HN 0.238 nan 8.250 nan 0.000 0.444 113 K N 0.955 121.169 120.400 -0.309 0.000 2.362 113 K HA -0.120 4.199 4.320 -0.002 0.000 0.200 113 K C 1.061 177.426 176.600 -0.391 0.000 1.046 113 K CA 1.005 56.863 56.287 -0.714 0.000 0.952 113 K CB 0.140 32.077 32.500 -0.939 0.000 0.753 113 K HN 0.043 nan 8.250 nan 0.000 0.466 114 D N 0.588 120.850 120.400 -0.229 0.000 2.219 114 D HA -0.131 4.508 4.640 -0.002 0.000 0.205 114 D C 0.226 176.447 176.300 -0.131 0.000 0.970 114 D CA 1.033 54.939 54.000 -0.155 0.000 0.851 114 D CB 0.039 40.775 40.800 -0.106 0.000 0.943 114 D HN 0.142 nan 8.370 nan 0.000 0.488 115 N N -0.055 118.567 118.700 -0.130 0.000 2.722 115 N HA 0.177 4.915 4.740 -0.002 0.000 0.242 115 N C -2.941 172.522 175.510 -0.078 0.000 1.398 115 N CA -1.458 51.539 53.050 -0.088 0.000 0.755 115 N CB 1.123 39.574 38.487 -0.061 0.000 1.268 115 N HN -0.274 nan 8.380 nan 0.000 0.522 116 P HA 0.204 nan 4.420 nan 0.000 0.268 116 P C -2.451 174.870 177.300 0.037 0.000 1.204 116 P CA -0.569 62.547 63.100 0.027 0.000 0.768 116 P CB 0.165 31.912 31.700 0.078 0.000 0.842 117 P HA 0.011 nan 4.420 nan 0.000 0.268 117 P C -0.201 177.183 177.300 0.140 0.000 1.208 117 P CA 0.286 63.368 63.100 -0.031 0.000 0.777 117 P CB 0.340 31.878 31.700 -0.269 0.000 0.875 118 K N 2.476 122.942 120.400 0.111 0.000 2.270 118 K HA 0.080 4.398 4.320 -0.002 0.000 0.276 118 K C 1.406 178.133 176.600 0.212 0.000 1.023 118 K CA 0.042 56.417 56.287 0.147 0.000 0.955 118 K CB 0.423 32.975 32.500 0.087 0.000 0.975 118 K HN 0.420 nan 8.250 nan 0.000 0.471 119 R N 2.296 122.956 120.500 0.267 0.000 2.103 119 R HA -0.221 4.118 4.340 -0.002 0.000 0.242 119 R C 1.748 178.147 176.300 0.165 0.000 1.142 119 R CA 2.046 58.329 56.100 0.305 0.000 0.960 119 R CB 0.035 30.464 30.300 0.215 0.000 0.858 119 R HN 0.766 nan 8.270 nan 0.000 0.439 120 E N 0.082 120.346 120.200 0.107 0.000 2.085 120 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 120 E C 1.001 177.649 176.600 0.080 0.000 0.994 120 E CA 1.834 58.277 56.400 0.072 0.000 0.801 120 E CB -0.049 29.682 29.700 0.052 0.000 0.743 120 E HN 0.413 nan 8.360 nan 0.000 0.453 121 D N -0.022 120.432 120.400 0.090 0.000 2.183 121 D HA -0.100 4.539 4.640 -0.002 0.000 0.203 121 D C 2.092 178.471 176.300 0.131 0.000 0.969 121 D CA 0.754 54.814 54.000 0.099 0.000 0.842 121 D CB 0.044 40.902 40.800 0.097 0.000 0.957 121 D HN 0.138 nan 8.370 nan 0.000 0.484 122 V N 1.054 121.034 119.914 0.111 0.000 2.358 122 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 122 V C 2.504 178.664 176.094 0.110 0.000 1.047 122 V CA 1.704 64.065 62.300 0.101 0.000 1.035 122 V CB -0.833 30.899 31.823 -0.152 0.000 0.658 122 V HN 0.185 nan 8.190 nan 0.000 0.452 123 T N -0.140 114.489 114.554 0.126 0.000 2.720 123 T HA -0.244 4.104 4.350 -0.002 0.000 0.268 123 T C 1.929 176.691 174.700 0.103 0.000 1.037 123 T CA 1.690 63.868 62.100 0.131 0.000 1.144 123 T CB -0.239 68.650 68.868 0.034 0.000 0.864 123 T HN 0.476 nan 8.240 nan 0.000 0.444 124 K N 0.555 121.007 120.400 0.088 0.000 2.009 124 K HA -0.107 4.212 4.320 -0.002 0.000 0.210 124 K C 2.503 179.162 176.600 0.097 0.000 1.049 124 K CA 1.214 57.548 56.287 0.077 0.000 0.929 124 K CB -0.045 32.497 32.500 0.070 0.000 0.714 124 K HN 0.278 nan 8.250 nan 0.000 0.440 125 E N 0.724 121.008 120.200 0.140 0.000 2.076 125 E HA -0.113 4.235 4.350 -0.002 0.000 0.190 125 E C 2.047 178.749 176.600 0.170 0.000 0.979 125 E CA 0.551 57.057 56.400 0.177 0.000 0.807 125 E CB -0.272 29.585 29.700 0.262 0.000 0.761 125 E HN 0.109 nan 8.360 nan 0.000 0.454 126 L N 1.326 122.601 121.223 0.086 0.000 2.093 126 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 126 L C 2.098 178.974 176.870 0.011 0.000 1.085 126 L CA 1.481 56.246 54.840 -0.125 0.000 0.755 126 L CB -0.497 41.313 42.059 -0.415 0.000 0.904 126 L HN -0.086 nan 8.230 nan 0.000 0.435 127 S N -1.342 114.430 115.700 0.119 0.000 2.383 127 S HA -0.136 4.333 4.470 -0.002 0.000 0.227 127 S C 1.977 176.618 174.600 0.068 0.000 1.026 127 S CA 1.281 59.556 58.200 0.126 0.000 0.981 127 S CB -0.342 62.917 63.200 0.098 0.000 0.818 127 S HN 0.331 nan 8.310 nan 0.000 0.472 128 V N 2.279 122.228 119.914 0.058 0.000 2.295 128 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 128 V C 2.290 178.399 176.094 0.026 0.000 1.049 128 V CA 1.677 64.002 62.300 0.042 0.000 1.024 128 V CB -0.623 31.226 31.823 0.043 0.000 0.648 128 V HN 0.486 nan 8.190 nan 0.000 0.447 129 M N -0.844 118.767 119.600 0.018 0.000 2.080 129 M HA -0.198 4.281 4.480 -0.002 0.000 0.260 129 M C 2.227 178.509 176.300 -0.029 0.000 1.068 129 M CA 2.130 57.416 55.300 -0.023 0.000 1.109 129 M CB -0.561 32.011 32.600 -0.048 0.000 1.342 129 M HN 0.273 nan 8.290 nan 0.000 0.405 130 I N -0.058 120.499 120.570 -0.021 0.000 2.163 130 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 130 I C 2.512 178.650 176.117 0.036 0.000 1.085 130 I CA 1.563 62.863 61.300 -0.000 0.000 1.347 130 I CB -0.521 37.496 38.000 0.028 0.000 1.044 130 I HN 0.394 nan 8.210 nan 0.000 0.408 131 E N 0.976 121.201 120.200 0.041 0.000 2.058 131 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 131 E C 2.350 178.980 176.600 0.051 0.000 0.997 131 E CA 1.544 57.972 56.400 0.046 0.000 0.801 131 E CB -0.040 29.683 29.700 0.039 0.000 0.746 131 E HN 0.422 nan 8.360 nan 0.000 0.450 132 M N 0.237 119.862 119.600 0.041 0.000 2.175 132 M HA -0.123 4.355 4.480 -0.002 0.000 0.264 132 M C 2.331 178.687 176.300 0.093 0.000 1.063 132 M CA 1.088 56.416 55.300 0.046 0.000 1.119 132 M CB -0.105 32.505 32.600 0.017 0.000 1.377 132 M HN 0.191 nan 8.290 nan 0.000 0.415 133 L N -0.426 120.860 121.223 0.106 0.000 2.056 133 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 133 L C 2.423 179.463 176.870 0.283 0.000 1.078 133 L CA 1.396 56.376 54.840 0.233 0.000 0.749 133 L CB -0.850 41.270 42.059 0.101 0.000 0.901 133 L HN 0.379 nan 8.230 nan 0.000 0.433 134 E N 0.910 121.207 120.200 0.162 0.000 2.077 134 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 134 E C 2.262 178.939 176.600 0.127 0.000 0.989 134 E CA 1.339 57.825 56.400 0.144 0.000 0.800 134 E CB 0.113 29.869 29.700 0.094 0.000 0.746 134 E HN 0.286 nan 8.360 nan 0.000 0.452 135 K N -0.613 119.847 120.400 0.101 0.000 2.057 135 K HA -0.245 4.073 4.320 -0.002 0.000 0.206 135 K C 2.215 178.844 176.600 0.048 0.000 1.050 135 K CA 1.782 58.108 56.287 0.066 0.000 0.935 135 K CB -0.249 32.283 32.500 0.054 0.000 0.715 135 K HN 0.197 nan 8.250 nan 0.000 0.439 136 H N -1.045 117.993 119.070 -0.052 0.000 2.326 136 H HA -0.101 4.453 4.556 -0.003 0.000 0.301 136 H C 1.183 176.344 175.328 -0.278 0.000 1.081 136 H CA 2.146 58.065 56.048 -0.215 0.000 1.334 136 H CB 0.034 29.571 29.762 -0.375 0.000 1.385 136 H HN 0.253 nan 8.280 nan 0.000 0.504 137 Y N -0.986 119.377 120.300 0.105 0.000 2.510 137 Y HA 0.211 4.759 4.550 -0.003 0.000 0.273 137 Y C 1.986 177.904 175.900 0.030 0.000 1.119 137 Y CA 0.522 58.660 58.100 0.064 0.000 1.286 137 Y CB 0.334 38.896 38.460 0.170 0.000 1.061 137 Y HN 0.427 nan 8.280 nan 0.000 0.542 138 G N 0.858 109.739 108.800 0.135 0.000 2.160 138 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.251 138 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.251 138 G C -0.020 174.935 174.900 0.092 0.000 1.008 138 G CA 0.235 45.385 45.100 0.083 0.000 0.724 138 G HN 0.352 nan 8.290 nan 0.000 0.514 139 K N -0.551 119.926 120.400 0.128 0.000 2.426 139 K HA 0.479 4.798 4.320 -0.002 0.000 0.251 139 K C 0.077 176.726 176.600 0.082 0.000 0.941 139 K CA -1.007 55.330 56.287 0.083 0.000 0.808 139 K CB 2.008 34.560 32.500 0.087 0.000 1.265 139 K HN 0.127 nan 8.250 nan 0.000 0.432 140 K N 2.097 122.524 120.400 0.044 0.000 2.447 140 K HA 0.064 4.383 4.320 -0.002 0.000 0.281 140 K C -0.438 176.218 176.600 0.094 0.000 1.031 140 K CA -0.218 56.108 56.287 0.064 0.000 1.019 140 K CB 0.474 33.005 32.500 0.051 0.000 0.918 140 K HN 0.289 nan 8.250 nan 0.000 0.476 141 V N 6.322 126.292 119.914 0.093 0.000 2.686 141 V HA 0.143 4.262 4.120 -0.002 0.000 0.295 141 V C 0.522 176.686 176.094 0.117 0.000 1.055 141 V CA -0.312 62.036 62.300 0.081 0.000 1.050 141 V CB 0.967 32.807 31.823 0.028 0.000 0.984 141 V HN 0.637 nan 8.190 nan 0.000 0.482 142 I N 5.124 125.774 120.570 0.133 0.000 2.353 142 I HA 0.365 4.533 4.170 -0.002 0.000 0.293 142 I C -0.352 175.822 176.117 0.095 0.000 0.992 142 I CA -0.226 61.186 61.300 0.187 0.000 1.268 142 I CB 1.183 39.322 38.000 0.231 0.000 1.387 142 I HN 0.343 nan 8.210 nan 0.000 0.478 143 L N 6.809 128.090 121.223 0.095 0.000 2.287 143 L HA 0.376 4.714 4.340 -0.002 0.000 0.287 143 L C -0.728 176.188 176.870 0.077 0.000 1.022 143 L CA -0.723 54.111 54.840 -0.010 0.000 0.814 143 L CB 0.903 42.881 42.059 -0.134 0.000 1.217 143 L HN 0.497 nan 8.230 nan 0.000 0.420 144 Y N 3.714 123.912 120.300 -0.169 0.000 2.308 144 Y HA 0.681 5.230 4.550 -0.001 0.000 0.329 144 Y C -0.222 175.493 175.900 -0.308 0.000 1.111 144 Y CA -0.435 57.456 58.100 -0.349 0.000 1.179 144 Y CB 1.361 39.307 38.460 -0.856 0.000 1.201 144 Y HN 0.639 nan 8.280 nan 0.000 0.483 145 A N 3.510 125.773 122.820 -0.928 0.000 2.572 145 A HA 0.582 4.901 4.320 -0.002 0.000 0.295 145 A C -0.468 176.666 177.584 -0.751 0.000 1.072 145 A CA -0.415 51.242 52.037 -0.634 0.000 0.691 145 A CB 0.655 19.557 19.000 -0.163 0.000 1.291 145 A HN 0.852 nan 8.150 nan 0.000 0.404 146 T N -0.960 113.361 114.554 -0.388 0.000 2.788 146 T HA 0.248 4.596 4.350 -0.002 0.000 0.287 146 T C 1.119 175.774 174.700 -0.075 0.000 1.007 146 T CA 0.209 62.192 62.100 -0.194 0.000 1.005 146 T CB 0.901 69.759 68.868 -0.017 0.000 1.012 146 T HN 0.736 nan 8.240 nan 0.000 0.530 147 Q N 0.630 120.407 119.800 -0.039 0.000 2.077 147 Q HA -0.234 4.104 4.340 -0.002 0.000 0.206 147 Q C 1.848 177.895 176.000 0.079 0.000 0.989 147 Q CA 2.217 58.026 55.803 0.009 0.000 0.853 147 Q CB -0.338 28.396 28.738 -0.008 0.000 0.907 147 Q HN 0.906 nan 8.270 nan 0.000 0.418 148 E N -0.061 120.194 120.200 0.092 0.000 2.072 148 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 148 E C 1.958 178.627 176.600 0.115 0.000 0.985 148 E CA 0.970 57.451 56.400 0.134 0.000 0.801 148 E CB -0.117 29.715 29.700 0.221 0.000 0.750 148 E HN 0.491 nan 8.360 nan 0.000 0.452 149 A N 0.682 123.549 122.820 0.079 0.000 1.930 149 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 149 A C 1.994 179.593 177.584 0.025 0.000 1.175 149 A CA 1.112 53.144 52.037 -0.009 0.000 0.627 149 A CB -0.700 18.262 19.000 -0.063 0.000 0.815 149 A HN 0.368 nan 8.150 nan 0.000 0.443 150 Y N 1.192 121.454 120.300 -0.064 0.000 2.097 150 Y HA -0.249 4.299 4.550 -0.002 0.000 0.282 150 Y C 1.847 177.727 175.900 -0.034 0.000 1.152 150 Y CA 2.233 60.305 58.100 -0.046 0.000 1.136 150 Y CB -0.145 38.276 38.460 -0.065 0.000 0.975 150 Y HN 0.343 nan 8.280 nan 0.000 0.498 151 D N -0.017 120.439 120.400 0.095 0.000 2.178 151 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 151 D C 2.009 178.228 176.300 -0.134 0.000 0.980 151 D CA 1.414 55.420 54.000 0.010 0.000 0.842 151 D CB -0.202 40.629 40.800 0.051 0.000 0.948 151 D HN 0.415 nan 8.370 nan 0.000 0.472 152 L N -1.220 119.854 121.223 -0.247 0.000 2.477 152 L HA -0.014 4.325 4.340 -0.002 0.000 0.220 152 L C 1.106 177.617 176.870 -0.598 0.000 1.106 152 L CA 0.489 55.036 54.840 -0.488 0.000 0.851 152 L CB 0.220 41.849 42.059 -0.718 0.000 0.994 152 L HN 0.027 nan 8.230 nan 0.000 0.462 153 Y N -2.475 117.792 120.300 -0.056 0.000 2.476 153 Y HA 0.252 4.800 4.550 -0.002 0.000 0.274 153 Y C 1.806 177.698 175.900 -0.015 0.000 1.120 153 Y CA -0.495 57.591 58.100 -0.023 0.000 1.214 153 Y CB 0.378 38.832 38.460 -0.010 0.000 1.285 153 Y HN -0.114 nan 8.280 nan 0.000 0.520 154 I N -0.680 119.837 120.570 -0.088 0.000 3.790 154 I HA 0.055 4.224 4.170 -0.002 0.000 0.305 154 I C 0.941 176.787 176.117 -0.453 0.000 1.253 154 I CA 0.002 61.199 61.300 -0.171 0.000 1.355 154 I CB 0.217 38.018 38.000 -0.330 0.000 1.137 154 I HN -0.136 nan 8.210 nan 0.000 0.435 155 K N 2.763 122.702 120.400 -0.768 0.000 2.485 155 K HA -0.122 4.197 4.320 -0.002 0.000 0.277 155 K C -0.225 176.268 176.600 -0.178 0.000 0.990 155 K CA 0.628 56.612 56.287 -0.505 0.000 0.994 155 K CB 0.327 32.663 32.500 -0.273 0.000 0.906 155 K HN 0.154 nan 8.250 nan 0.000 0.488 156 D N 0.201 120.557 120.400 -0.073 0.000 2.708 156 D HA -0.229 4.410 4.640 -0.002 0.000 0.236 156 D C -0.720 175.531 176.300 -0.083 0.000 1.146 156 D CA 1.389 55.361 54.000 -0.048 0.000 0.662 156 D CB -1.049 39.724 40.800 -0.045 0.000 1.059 156 D HN 0.676 nan 8.370 nan 0.000 0.428 157 A N -1.368 121.403 122.820 -0.082 0.000 2.536 157 A HA 0.565 4.884 4.320 -0.002 0.000 0.293 157 A C -0.762 176.778 177.584 -0.073 0.000 1.119 157 A CA -0.572 51.348 52.037 -0.196 0.000 0.654 157 A CB 0.354 19.149 19.000 -0.342 0.000 1.291 157 A HN 0.200 nan 8.150 nan 0.000 0.439 158 Y N -1.732 118.550 120.300 -0.030 0.000 3.001 158 Y HA -0.178 4.371 4.550 -0.002 0.000 0.207 158 Y C -1.470 174.438 175.900 0.014 0.000 1.231 158 Y CA 0.989 59.081 58.100 -0.013 0.000 1.024 158 Y CB -1.806 36.641 38.460 -0.023 0.000 1.267 158 Y HN 0.561 nan 8.280 nan 0.000 0.501 159 P HA -0.197 nan 4.420 nan 0.000 0.226 159 P C 1.275 178.626 177.300 0.085 0.000 1.153 159 P CA 1.598 64.742 63.100 0.072 0.000 0.777 159 P CB 0.270 31.987 31.700 0.028 0.000 0.794 160 Q N -0.886 118.972 119.800 0.096 0.000 2.444 160 Q HA 0.016 4.355 4.340 -0.002 0.000 0.206 160 Q C 0.217 176.285 176.000 0.113 0.000 0.948 160 Q CA 0.437 56.295 55.803 0.092 0.000 0.946 160 Q CB -0.950 27.836 28.738 0.080 0.000 1.027 160 Q HN 0.177 nan 8.270 nan 0.000 0.513 161 C N 1.138 120.523 119.300 0.142 0.000 2.595 161 C HA 0.579 5.037 4.460 -0.002 0.000 0.338 161 C C -0.183 174.907 174.990 0.167 0.000 1.219 161 C CA -0.876 58.227 59.018 0.143 0.000 1.811 161 C CB 1.613 29.425 27.740 0.120 0.000 2.313 161 C HN 0.333 nan 8.230 nan 0.000 0.499 162 D N 0.880 121.405 120.400 0.209 0.000 2.229 162 D HA 0.522 5.161 4.640 -0.002 0.000 0.249 162 D C -0.451 176.020 176.300 0.286 0.000 1.027 162 D CA -0.112 54.042 54.000 0.258 0.000 0.923 162 D CB 0.962 41.993 40.800 0.384 0.000 1.174 162 D HN 0.180 nan 8.370 nan 0.000 0.443 163 I N 1.340 122.089 120.570 0.298 0.000 2.377 163 I HA 0.205 4.374 4.170 -0.002 0.000 0.293 163 I C -0.420 175.979 176.117 0.471 0.000 0.987 163 I CA -0.804 60.690 61.300 0.324 0.000 1.185 163 I CB 1.081 39.246 38.000 0.275 0.000 1.341 163 I HN 0.344 nan 8.210 nan 0.000 0.455 164 W N 8.978 130.403 121.300 0.208 0.000 2.318 164 W HA 0.533 5.191 4.660 -0.003 0.000 0.315 164 W C -1.486 175.047 176.519 0.023 0.000 1.033 164 W CA -1.576 55.921 57.345 0.254 0.000 1.275 164 W CB 0.991 30.596 29.460 0.241 0.000 1.250 164 W HN 0.306 nan 8.180 nan 0.000 0.421 165 I N 6.224 126.955 120.570 0.269 0.000 2.412 165 I HA 0.439 4.608 4.170 -0.002 0.000 0.296 165 I C 0.049 176.140 176.117 -0.043 0.000 0.987 165 I CA -0.919 60.311 61.300 -0.117 0.000 1.180 165 I CB 1.254 39.120 38.000 -0.223 0.000 1.340 165 I HN 0.463 nan 8.210 nan 0.000 0.455 166 R N 4.904 125.255 120.500 -0.248 0.000 2.298 166 R HA 0.476 4.815 4.340 -0.002 0.000 0.310 166 R C -0.920 175.419 176.300 0.065 0.000 1.068 166 R CA 0.031 56.128 56.100 -0.006 0.000 0.957 166 R CB 0.663 30.921 30.300 -0.069 0.000 1.003 166 R HN 0.672 nan 8.270 nan 0.000 0.454 167 S N 4.371 120.238 115.700 0.277 0.000 2.356 167 S HA 0.098 4.566 4.470 -0.002 0.000 0.171 167 S C 0.203 175.060 174.600 0.428 0.000 1.399 167 S CA -0.738 57.615 58.200 0.255 0.000 1.225 167 S CB 0.821 64.066 63.200 0.074 0.000 1.271 167 S HN 0.566 nan 8.310 nan 0.000 0.427 168 V N 2.864 122.885 119.914 0.177 0.000 3.649 168 V HA 0.459 4.578 4.120 -0.002 0.000 0.275 168 V C 0.813 176.669 176.094 -0.398 0.000 1.281 168 V CA 0.600 62.952 62.300 0.086 0.000 1.143 168 V CB -0.414 31.463 31.823 0.090 0.000 0.892 168 V HN 0.702 nan 8.190 nan 0.000 0.441 169 L N 0.857 121.857 121.223 -0.372 0.000 2.878 169 L HA 0.380 4.718 4.340 -0.002 0.000 0.253 169 L C 0.901 177.590 176.870 -0.302 0.000 1.135 169 L CA 0.832 55.416 54.840 -0.426 0.000 0.943 169 L CB 0.870 42.837 42.059 -0.154 0.000 1.307 169 L HN 0.609 nan 8.230 nan 0.000 0.545 170 T N -3.614 110.877 114.554 -0.105 0.000 2.841 170 T HA 0.387 4.736 4.350 -0.002 0.000 0.296 170 T C -0.489 174.352 174.700 0.235 0.000 1.166 170 T CA -0.936 61.222 62.100 0.096 0.000 1.007 170 T CB 2.042 70.918 68.868 0.014 0.000 1.253 170 T HN -0.142 nan 8.240 nan 0.000 0.511 171 K N 1.803 122.280 120.400 0.128 0.000 2.380 171 K HA 0.282 4.601 4.320 -0.002 0.000 0.267 171 K C -2.264 174.119 176.600 -0.362 0.000 0.990 171 K CA -1.245 54.981 56.287 -0.102 0.000 0.946 171 K CB 0.092 32.567 32.500 -0.041 0.000 0.937 171 K HN 0.472 nan 8.250 nan 0.000 0.491 172 P HA 0.078 nan 4.420 nan 0.000 0.285 172 P C -0.969 176.103 177.300 -0.380 0.000 1.259 172 P CA -0.262 62.306 63.100 -0.887 0.000 0.794 172 P CB 1.532 32.117 31.700 -1.858 0.000 0.940 173 S N 2.319 117.857 115.700 -0.271 0.000 2.550 173 S HA 0.628 5.097 4.470 -0.002 0.000 0.270 173 S C -1.369 173.138 174.600 -0.154 0.000 1.145 173 S CA -0.719 57.414 58.200 -0.111 0.000 0.852 173 S CB 0.671 63.824 63.200 -0.079 0.000 1.119 173 S HN 0.258 nan 8.310 nan 0.000 0.465 174 L N 3.149 124.308 121.223 -0.107 0.000 2.346 174 L HA 0.466 4.805 4.340 -0.002 0.000 0.276 174 L C 1.422 178.281 176.870 -0.017 0.000 1.006 174 L CA -0.666 54.055 54.840 -0.198 0.000 0.817 174 L CB 2.111 44.012 42.059 -0.263 0.000 1.272 174 L HN 0.889 nan 8.230 nan 0.000 0.421 175 S N -0.808 114.933 115.700 0.069 0.000 2.447 175 S HA -0.137 4.331 4.470 -0.002 0.000 0.233 175 S C 0.895 175.559 174.600 0.106 0.000 1.006 175 S CA 0.966 59.222 58.200 0.094 0.000 0.957 175 S CB -0.317 62.953 63.200 0.116 0.000 0.773 175 S HN 0.820 nan 8.310 nan 0.000 0.507 176 D N 0.793 121.292 120.400 0.165 0.000 2.342 176 D HA 0.108 4.747 4.640 -0.002 0.000 0.221 176 D C 0.295 176.645 176.300 0.084 0.000 1.101 176 D CA 0.040 54.111 54.000 0.117 0.000 0.837 176 D CB -0.835 40.045 40.800 0.133 0.000 0.938 176 D HN 0.575 nan 8.370 nan 0.000 0.508 177 E N -0.886 119.354 120.200 0.067 0.000 3.496 177 E HA -0.280 4.069 4.350 -0.002 0.000 0.300 177 E C 0.249 176.869 176.600 0.033 0.000 0.877 177 E CA 0.402 56.824 56.400 0.037 0.000 1.050 177 E CB -1.289 28.425 29.700 0.022 0.000 1.532 177 E HN 0.422 nan 8.360 nan 0.000 0.447 178 R N 1.848 122.388 120.500 0.065 0.000 2.643 178 R HA 0.104 4.443 4.340 -0.002 0.000 0.270 178 R C -0.076 176.230 176.300 0.011 0.000 1.061 178 R CA 0.208 56.343 56.100 0.058 0.000 1.107 178 R CB 0.594 30.982 30.300 0.146 0.000 0.999 178 R HN -0.071 nan 8.270 nan 0.000 0.460 179 K N 4.823 125.189 120.400 -0.056 0.000 2.249 179 K HA 0.097 4.415 4.320 -0.002 0.000 0.280 179 K C -0.281 176.235 176.600 -0.140 0.000 1.033 179 K CA -0.318 55.858 56.287 -0.185 0.000 0.946 179 K CB 0.619 32.941 32.500 -0.297 0.000 1.005 179 K HN 0.530 nan 8.250 nan 0.000 0.469 180 W N 2.013 123.231 121.300 -0.137 0.000 2.283 180 W HA 0.221 4.880 4.660 -0.003 0.000 0.341 180 W C -0.227 176.189 176.519 -0.171 0.000 1.206 180 W CA -0.699 56.585 57.345 -0.102 0.000 1.294 180 W CB 0.105 29.519 29.460 -0.076 0.000 1.154 180 W HN 0.432 nan 8.180 nan 0.000 0.613 181 T N 0.845 115.534 114.554 0.224 0.000 3.038 181 T HA 0.164 4.513 4.350 -0.002 0.000 0.244 181 T C -0.334 174.359 174.700 -0.010 0.000 1.016 181 T CA 0.658 62.722 62.100 -0.060 0.000 1.098 181 T CB 0.002 68.887 68.868 0.029 0.000 0.954 181 T HN 0.249 nan 8.240 nan 0.000 0.469 182 F N -0.121 120.132 119.950 0.505 0.000 2.577 182 F HA 0.606 5.132 4.527 -0.002 0.000 0.318 182 F C -1.270 174.787 175.800 0.428 0.000 1.065 182 F CA -1.577 56.636 58.000 0.355 0.000 0.929 182 F CB 1.844 40.651 39.000 -0.322 0.000 1.237 182 F HN 0.086 nan 8.300 nan 0.000 0.468 183 W N 4.148 125.543 121.300 0.159 0.000 2.647 183 W HA 0.441 5.101 4.660 -0.001 0.000 0.328 183 W C -1.487 175.214 176.519 0.304 0.000 1.018 183 W CA -1.474 55.784 57.345 -0.145 0.000 1.245 183 W CB 1.220 30.053 29.460 -1.045 0.000 1.356 183 W HN 0.545 nan 8.180 nan 0.000 0.443 184 Q N 5.105 125.270 119.800 0.609 0.000 2.337 184 Q HA 0.087 4.425 4.340 -0.002 0.000 0.255 184 Q C 0.075 176.134 176.000 0.098 0.000 0.997 184 Q CA -0.112 55.916 55.803 0.373 0.000 0.925 184 Q CB 0.607 29.633 28.738 0.480 0.000 1.212 184 Q HN 0.690 nan 8.270 nan 0.000 0.436 185 Y N 1.207 121.347 120.300 -0.267 0.000 2.458 185 Y HA 0.441 4.990 4.550 -0.002 0.000 0.254 185 Y C 0.112 176.090 175.900 0.131 0.000 1.120 185 Y CA -0.273 57.680 58.100 -0.245 0.000 1.282 185 Y CB 0.842 38.734 38.460 -0.947 0.000 1.109 185 Y HN 0.405 nan 8.280 nan 0.000 0.526 186 T N 0.204 114.602 114.554 -0.260 0.000 2.885 186 T HA 0.302 4.651 4.350 -0.002 0.000 0.322 186 T C -0.704 173.952 174.700 -0.072 0.000 1.387 186 T CA -0.746 61.307 62.100 -0.079 0.000 1.041 186 T CB 1.091 69.908 68.868 -0.085 0.000 1.287 186 T HN 0.216 nan 8.240 nan 0.000 0.491 187 N N 1.812 120.530 118.700 0.030 0.000 2.203 187 N HA 0.200 4.939 4.740 -0.002 0.000 0.207 187 N C 0.062 175.631 175.510 0.100 0.000 1.130 187 N CA -0.017 53.081 53.050 0.081 0.000 0.861 187 N CB 0.676 39.242 38.487 0.132 0.000 1.005 187 N HN 0.521 nan 8.380 nan 0.000 0.507 188 R N -0.014 120.498 120.500 0.020 0.000 2.515 188 R HA 0.542 4.880 4.340 -0.002 0.000 0.278 188 R C -1.264 175.046 176.300 0.015 0.000 1.107 188 R CA -0.534 55.519 56.100 -0.078 0.000 0.945 188 R CB 1.291 31.449 30.300 -0.238 0.000 1.219 188 R HN 0.016 nan 8.270 nan 0.000 0.434 189 G N 2.288 111.064 108.800 -0.040 0.000 2.571 189 G HA2 0.354 4.313 3.960 -0.002 0.000 0.304 189 G HA3 0.354 4.313 3.960 -0.002 0.000 0.304 189 G C -1.495 173.336 174.900 -0.115 0.000 1.314 189 G CA -0.710 44.350 45.100 -0.068 0.000 0.975 189 G HN 0.425 nan 8.290 nan 0.000 0.485 190 K N 2.256 122.485 120.400 -0.286 0.000 2.219 190 K HA 0.367 4.685 4.320 -0.002 0.000 0.280 190 K C 0.034 176.547 176.600 -0.146 0.000 1.104 190 K CA -0.355 55.812 56.287 -0.201 0.000 0.925 190 K CB -0.225 32.101 32.500 -0.289 0.000 1.261 190 K HN 0.304 nan 8.250 nan 0.000 0.445 191 L N 3.509 124.662 121.223 -0.116 0.000 2.397 191 L HA 0.229 4.568 4.340 -0.002 0.000 0.271 191 L C 0.877 177.683 176.870 -0.106 0.000 1.148 191 L CA -0.402 54.369 54.840 -0.115 0.000 0.825 191 L CB 1.202 43.179 42.059 -0.137 0.000 1.117 191 L HN 0.835 nan 8.230 nan 0.000 0.456 192 S N 1.540 117.183 115.700 -0.095 0.000 2.521 192 S HA 0.841 5.310 4.470 -0.002 0.000 0.278 192 S C 0.427 174.962 174.600 -0.107 0.000 1.140 192 S CA -0.030 58.121 58.200 -0.081 0.000 1.028 192 S CB 1.249 64.417 63.200 -0.053 0.000 1.203 192 S HN 1.099 nan 8.310 nan 0.000 0.491 193 G N 0.276 109.032 108.800 -0.073 0.000 2.698 193 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.233 193 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.233 193 G C 0.176 175.023 174.900 -0.090 0.000 1.352 193 G CA 0.582 45.640 45.100 -0.070 0.000 0.879 193 G HN 1.777 nan 8.290 nan 0.000 0.567 194 Y N -0.140 120.144 120.300 -0.025 0.000 2.200 194 Y HA 0.049 4.599 4.550 -0.001 0.000 0.290 194 Y C 2.146 178.031 175.900 -0.025 0.000 1.137 194 Y CA 1.886 59.973 58.100 -0.023 0.000 1.163 194 Y CB -0.199 38.248 38.460 -0.021 0.000 0.988 194 Y HN 0.501 nan 8.280 nan 0.000 0.518 195 N N 0.910 119.079 118.700 -0.886 0.000 2.276 195 N HA 0.177 4.915 4.740 -0.002 0.000 0.212 195 N C 0.499 175.860 175.510 -0.249 0.000 1.127 195 N CA 0.111 52.966 53.050 -0.325 0.000 0.834 195 N CB -0.151 38.077 38.487 -0.433 0.000 1.014 195 N HN 0.472 nan 8.380 nan 0.000 0.491 196 G N 1.579 110.241 108.800 -0.230 0.000 2.272 196 G HA2 0.127 4.086 3.960 -0.002 0.000 0.247 196 G HA3 0.127 4.086 3.960 -0.002 0.000 0.247 196 G C -0.445 174.398 174.900 -0.096 0.000 1.272 196 G CA 0.110 45.111 45.100 -0.165 0.000 0.921 196 G HN 0.445 nan 8.290 nan 0.000 0.495 197 K N 1.253 121.598 120.400 -0.092 0.000 2.614 197 K HA 0.358 4.677 4.320 -0.002 0.000 0.293 197 K C -1.036 175.527 176.600 -0.061 0.000 1.045 197 K CA -1.084 55.168 56.287 -0.058 0.000 0.880 197 K CB 1.234 33.708 32.500 -0.042 0.000 1.552 197 K HN 0.280 nan 8.250 nan 0.000 0.404 198 E N 1.609 121.784 120.200 -0.041 0.000 2.366 198 E HA 0.051 4.400 4.350 -0.002 0.000 0.266 198 E C -0.879 175.659 176.600 -0.103 0.000 1.015 198 E CA 0.390 56.758 56.400 -0.054 0.000 0.906 198 E CB 1.092 30.770 29.700 -0.036 0.000 0.979 198 E HN 0.341 nan 8.360 nan 0.000 0.443 199 K N 3.017 123.334 120.400 -0.138 0.000 2.422 199 K HA 0.222 4.541 4.320 -0.002 0.000 0.251 199 K C -1.206 175.285 176.600 -0.183 0.000 0.933 199 K CA -0.724 55.493 56.287 -0.117 0.000 0.798 199 K CB 0.933 33.391 32.500 -0.070 0.000 1.238 199 K HN 0.306 nan 8.250 nan 0.000 0.428 200 Y N 4.320 124.637 120.300 0.028 0.000 2.594 200 Y HA 0.279 4.828 4.550 -0.003 0.000 0.344 200 Y C -0.198 175.725 175.900 0.039 0.000 1.185 200 Y CA 0.046 58.169 58.100 0.038 0.000 1.565 200 Y CB 0.007 38.496 38.460 0.047 0.000 1.415 200 Y HN 0.242 nan 8.280 nan 0.000 0.488 201 I N 2.375 123.002 120.570 0.095 0.000 2.607 201 I HA 0.190 4.359 4.170 -0.002 0.000 0.290 201 I C -0.980 175.157 176.117 0.034 0.000 1.129 201 I CA -1.059 60.280 61.300 0.064 0.000 1.042 201 I CB 1.935 39.930 38.000 -0.009 0.000 1.242 201 I HN 0.254 nan 8.210 nan 0.000 0.421 202 D N 7.021 127.460 120.400 0.065 0.000 2.390 202 D HA 0.434 5.072 4.640 -0.002 0.000 0.249 202 D C -0.423 175.854 176.300 -0.037 0.000 1.144 202 D CA 0.286 54.303 54.000 0.029 0.000 0.880 202 D CB 1.235 42.096 40.800 0.102 0.000 1.182 202 D HN 0.238 nan 8.370 nan 0.000 0.451 203 L N 2.535 123.625 121.223 -0.221 0.000 2.342 203 L HA 0.493 4.832 4.340 -0.002 0.000 0.271 203 L C 0.271 176.858 176.870 -0.470 0.000 1.008 203 L CA -0.909 53.707 54.840 -0.373 0.000 0.818 203 L CB 1.520 43.259 42.059 -0.534 0.000 1.296 203 L HN 0.181 nan 8.230 nan 0.000 0.427 204 N N 0.844 119.488 118.700 -0.093 0.000 2.416 204 N HA 0.637 5.376 4.740 -0.002 0.000 0.276 204 N C -1.362 174.377 175.510 0.381 0.000 1.261 204 N CA -0.421 52.771 53.050 0.237 0.000 0.790 204 N CB 3.259 42.026 38.487 0.467 0.000 1.554 204 N HN 0.350 nan 8.380 nan 0.000 0.481 205 V N -1.599 118.536 119.914 0.368 0.000 2.864 205 V HA 0.638 4.757 4.120 -0.002 0.000 0.314 205 V C -0.452 175.919 176.094 0.461 0.000 1.073 205 V CA -0.950 61.541 62.300 0.319 0.000 0.956 205 V CB 1.702 33.532 31.823 0.013 0.000 1.023 205 V HN 0.573 nan 8.190 nan 0.000 0.435 206 F N 3.760 123.772 119.950 0.103 0.000 2.382 206 F HA 0.457 4.983 4.527 -0.002 0.000 0.331 206 F C 1.096 176.821 175.800 -0.125 0.000 1.121 206 F CA -0.688 57.111 58.000 -0.335 0.000 1.183 206 F CB 1.406 40.000 39.000 -0.677 0.000 1.207 206 F HN 0.761 nan 8.300 nan 0.000 0.555 207 Y N 2.048 121.795 120.300 -0.922 0.000 2.373 207 Y HA 0.348 4.896 4.550 -0.002 0.000 0.293 207 Y C 0.963 176.577 175.900 -0.477 0.000 1.129 207 Y CA 0.475 58.087 58.100 -0.814 0.000 1.226 207 Y CB -0.852 36.914 38.460 -1.157 0.000 1.000 207 Y HN 0.454 nan 8.280 nan 0.000 0.549 208 G N 0.633 108.318 108.800 -1.859 0.000 2.990 208 G HA2 0.359 4.318 3.960 -0.002 0.000 0.208 208 G HA3 0.359 4.318 3.960 -0.002 0.000 0.208 208 G C -1.087 173.671 174.900 -0.236 0.000 1.334 208 G CA -0.700 43.707 45.100 -1.155 0.000 1.024 208 G HN 0.467 nan 8.290 nan 0.000 0.574 209 N N -1.511 117.155 118.700 -0.058 0.000 2.604 209 N HA 0.233 4.972 4.740 -0.002 0.000 0.297 209 N C 0.864 176.467 175.510 0.155 0.000 1.266 209 N CA -0.226 52.858 53.050 0.058 0.000 0.961 209 N CB 1.214 39.718 38.487 0.028 0.000 1.166 209 N HN 0.532 nan 8.380 nan 0.000 0.601 210 E N -0.504 119.766 120.200 0.117 0.000 2.077 210 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 210 E C 1.448 178.133 176.600 0.141 0.000 0.989 210 E CA 1.526 58.008 56.400 0.136 0.000 0.800 210 E CB -0.135 29.620 29.700 0.092 0.000 0.746 210 E HN 0.746 nan 8.360 nan 0.000 0.452 211 E N 0.158 120.422 120.200 0.108 0.000 2.047 211 E HA -0.246 4.102 4.350 -0.002 0.000 0.191 211 E C 1.941 178.615 176.600 0.122 0.000 0.987 211 E CA 1.385 57.840 56.400 0.092 0.000 0.799 211 E CB -0.062 29.680 29.700 0.070 0.000 0.752 211 E HN 0.404 nan 8.360 nan 0.000 0.449 212 E N -0.317 119.986 120.200 0.171 0.000 2.085 212 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 212 E C 1.826 178.601 176.600 0.292 0.000 0.994 212 E CA 1.168 57.725 56.400 0.261 0.000 0.801 212 E CB -0.224 29.641 29.700 0.276 0.000 0.743 212 E HN 0.283 nan 8.360 nan 0.000 0.453 213 F N 1.850 121.801 119.950 0.001 0.000 2.234 213 F HA -0.090 4.435 4.527 -0.003 0.000 0.299 213 F C 1.872 177.582 175.800 -0.149 0.000 1.087 213 F CA 1.259 59.007 58.000 -0.420 0.000 1.340 213 F CB 0.082 38.708 39.000 -0.622 0.000 1.031 213 F HN -0.077 nan 8.300 nan 0.000 0.500 214 E N -0.374 119.791 120.200 -0.058 0.000 2.153 214 E HA -0.187 4.161 4.350 -0.002 0.000 0.194 214 E C 1.321 177.858 176.600 -0.106 0.000 0.988 214 E CA 1.086 57.423 56.400 -0.105 0.000 0.811 214 E CB -0.147 29.549 29.700 -0.007 0.000 0.746 214 E HN 0.346 nan 8.360 nan 0.000 0.466 215 N N -0.140 118.545 118.700 -0.026 0.000 2.336 215 N HA -0.054 4.685 4.740 -0.002 0.000 0.189 215 N C -0.440 175.082 175.510 0.020 0.000 1.113 215 N CA 0.080 53.133 53.050 0.006 0.000 0.858 215 N CB 0.121 38.641 38.487 0.056 0.000 0.970 215 N HN 0.136 nan 8.380 nan 0.000 0.471 216 Y N 1.447 121.662 120.300 -0.143 0.000 2.544 216 Y HA 0.274 4.822 4.550 -0.003 0.000 0.330 216 Y C 1.540 177.415 175.900 -0.043 0.000 1.136 216 Y CA 0.666 58.727 58.100 -0.065 0.000 1.417 216 Y CB 0.114 38.452 38.460 -0.204 0.000 1.229 216 Y HN 0.333 nan 8.280 nan 0.000 0.532 217 G N 4.900 113.302 108.800 -0.663 0.000 2.189 217 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.267 217 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.267 217 G C 0.035 174.836 174.900 -0.165 0.000 0.975 217 G CA 0.497 45.339 45.100 -0.431 0.000 0.644 217 G HN 0.524 nan 8.290 nan 0.000 0.537 218 M N 0.000 119.531 119.600 -0.115 0.000 2.572 218 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 218 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 218 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 218 M HN 0.000 nan 8.290 nan 0.000 0.411