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 3cne_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKVAVLAVNP VNGCGLFQYL EAFFENGISY KVFAVSDTKE IKTNSGXVLI DATA SEQUENCE VDDVIANLKG HEDEFDALVF SCGDAVPVFQ QYANQPYNVD LXEVIKTFGE DATA SEQUENCE KGKXXIGHCA GAXXFDFTGI TKGKKVAVHP LAKPAIQNGI ATDEKSEIDG DATA SEQUENCE NFFTAQDENT IWTXLPKVIE ALK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.583 176.600 -0.029 0.000 0.988 3 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 4 K N 1.075 121.475 120.400 0.000 0.000 2.471 4 K HA 0.542 4.857 4.320 -0.008 0.000 0.252 4 K C -1.440 175.308 176.600 0.245 0.000 0.938 4 K CA -0.825 55.500 56.287 0.063 0.000 0.796 4 K CB 1.818 34.274 32.500 -0.073 0.000 1.161 4 K HN 0.391 nan 8.250 nan 0.000 0.425 5 V N 2.809 122.851 119.914 0.214 0.000 2.459 5 V HA 0.894 5.009 4.120 -0.008 0.000 0.295 5 V C -0.809 175.411 176.094 0.211 0.000 1.029 5 V CA -0.403 61.979 62.300 0.138 0.000 0.874 5 V CB 1.259 32.918 31.823 -0.272 0.000 0.985 5 V HN 0.886 nan 8.190 nan 0.000 0.438 6 A N 6.282 129.040 122.820 -0.103 0.000 2.252 6 A HA 0.714 5.029 4.320 -0.008 0.000 0.309 6 A C -0.362 177.111 177.584 -0.184 0.000 1.285 6 A CA -0.449 51.350 52.037 -0.398 0.000 0.900 6 A CB 0.665 19.010 19.000 -1.092 0.000 1.157 6 A HN 1.195 nan 8.150 nan 0.000 0.536 7 V N 4.668 124.593 119.914 0.019 0.000 2.407 7 V HA 0.287 4.402 4.120 -0.008 0.000 0.278 7 V C -0.030 176.065 176.094 0.003 0.000 1.037 7 V CA -0.190 62.096 62.300 -0.024 0.000 0.900 7 V CB 1.047 32.873 31.823 0.006 0.000 0.983 7 V HN 0.731 nan 8.190 nan 0.000 0.459 8 L N 4.839 126.010 121.223 -0.087 0.000 2.272 8 L HA 0.767 5.102 4.340 -0.008 0.000 0.289 8 L C 0.298 177.039 176.870 -0.215 0.000 1.032 8 L CA -0.390 54.403 54.840 -0.079 0.000 0.810 8 L CB 1.450 43.489 42.059 -0.033 0.000 1.205 8 L HN 0.704 nan 8.230 nan 0.000 0.422 9 A N 3.977 126.706 122.820 -0.151 0.000 2.287 9 A HA 0.694 5.009 4.320 -0.008 0.000 0.317 9 A C -0.038 177.446 177.584 -0.168 0.000 1.220 9 A CA -0.602 51.318 52.037 -0.194 0.000 0.835 9 A CB 1.161 20.081 19.000 -0.133 0.000 1.180 9 A HN 0.528 nan 8.150 nan 0.000 0.500 10 V N 0.616 120.399 119.914 -0.219 0.000 3.441 10 V HA 0.593 4.708 4.120 -0.008 0.000 0.300 10 V C 0.144 176.200 176.094 -0.064 0.000 1.062 10 V CA -0.810 61.430 62.300 -0.100 0.000 1.064 10 V CB 1.102 32.893 31.823 -0.054 0.000 1.197 10 V HN 0.827 nan 8.190 nan 0.000 0.451 11 N N 1.847 120.535 118.700 -0.021 0.000 2.576 11 N HA 0.540 5.275 4.740 -0.008 0.000 0.269 11 N C -2.805 172.721 175.510 0.026 0.000 1.058 11 N CA -1.661 51.374 53.050 -0.025 0.000 0.860 11 N CB 1.551 39.988 38.487 -0.085 0.000 1.249 11 N HN 0.743 nan 8.380 nan 0.000 0.525 12 P HA 0.207 nan 4.420 nan 0.000 0.282 12 P C -0.687 176.614 177.300 0.000 0.000 1.249 12 P CA -0.492 62.616 63.100 0.013 0.000 0.806 12 P CB 1.768 33.483 31.700 0.025 0.000 0.984 13 V N 2.563 122.468 119.914 -0.014 0.000 2.612 13 V HA 0.264 4.379 4.120 -0.008 0.000 0.301 13 V C 0.262 176.362 176.094 0.010 0.000 1.046 13 V CA -0.937 61.343 62.300 -0.032 0.000 0.946 13 V CB 1.159 32.945 31.823 -0.061 0.000 1.003 13 V HN 0.626 nan 8.190 nan 0.000 0.459 14 N N 4.263 122.978 118.700 0.024 0.000 2.405 14 N HA 0.164 4.899 4.740 -0.008 0.000 0.260 14 N C 0.983 176.540 175.510 0.079 0.000 1.152 14 N CA 0.826 53.913 53.050 0.062 0.000 0.948 14 N CB 1.632 40.178 38.487 0.097 0.000 1.111 14 N HN 0.870 nan 8.380 nan 0.000 0.485 15 G N 2.530 111.389 108.800 0.099 0.000 2.484 15 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.218 15 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.218 15 G C 1.726 176.753 174.900 0.213 0.000 1.130 15 G CA 0.430 45.647 45.100 0.194 0.000 0.784 15 G HN 0.709 nan 8.290 nan 0.000 0.543 16 C N 0.835 120.194 119.300 0.098 0.000 2.466 16 C HA 0.191 4.646 4.460 -0.008 0.000 0.278 16 C C 3.158 178.125 174.990 -0.038 0.000 1.288 16 C CA 1.439 60.482 59.018 0.042 0.000 1.722 16 C CB -1.016 26.727 27.740 0.006 0.000 2.017 16 C HN 0.386 nan 8.230 nan 0.000 0.488 17 G N 0.883 109.647 108.800 -0.060 0.000 2.459 17 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.217 17 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.217 17 G C 1.498 176.299 174.900 -0.165 0.000 1.183 17 G CA 1.214 46.173 45.100 -0.236 0.000 0.776 17 G HN 0.546 nan 8.290 nan 0.000 0.552 18 L N -0.328 120.899 121.223 0.006 0.000 1.990 18 L HA -0.008 4.327 4.340 -0.008 0.000 0.213 18 L C 2.544 179.263 176.870 -0.252 0.000 1.072 18 L CA 1.859 56.651 54.840 -0.081 0.000 0.755 18 L CB -0.689 41.218 42.059 -0.254 0.000 0.889 18 L HN 0.201 nan 8.230 nan 0.000 0.432 19 F N -0.656 119.246 119.950 -0.079 0.000 2.456 19 F HA -0.069 4.454 4.527 -0.007 0.000 0.298 19 F C 2.526 178.226 175.800 -0.168 0.000 1.104 19 F CA 0.871 58.807 58.000 -0.107 0.000 1.435 19 F CB -0.474 38.477 39.000 -0.082 0.000 1.078 19 F HN 0.208 nan 8.300 nan 0.000 0.546 20 Q N -0.793 118.941 119.800 -0.110 0.000 2.061 20 Q HA -0.239 4.097 4.340 -0.008 0.000 0.204 20 Q C 2.000 177.787 176.000 -0.355 0.000 0.984 20 Q CA 1.993 57.648 55.803 -0.248 0.000 0.846 20 Q CB -0.424 28.086 28.738 -0.381 0.000 0.902 20 Q HN 0.434 nan 8.270 nan 0.000 0.421 21 Y N 0.485 120.566 120.300 -0.365 0.000 2.133 21 Y HA -0.192 4.353 4.550 -0.008 0.000 0.287 21 Y C 2.140 177.462 175.900 -0.963 0.000 1.134 21 Y CA 0.972 58.634 58.100 -0.730 0.000 1.133 21 Y CB -0.485 37.631 38.460 -0.573 0.000 0.987 21 Y HN 0.056 nan 8.280 nan 0.000 0.502 22 L N -0.277 120.696 121.223 -0.416 0.000 2.093 22 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 22 L C 2.438 179.250 176.870 -0.096 0.000 1.085 22 L CA 1.623 56.223 54.840 -0.401 0.000 0.755 22 L CB -0.584 41.239 42.059 -0.394 0.000 0.904 22 L HN 0.284 nan 8.230 nan 0.000 0.435 23 E N 0.888 121.080 120.200 -0.015 0.000 2.077 23 E HA -0.241 4.104 4.350 -0.008 0.000 0.193 23 E C 2.242 178.893 176.600 0.086 0.000 0.989 23 E CA 1.272 57.730 56.400 0.096 0.000 0.800 23 E CB 0.052 29.795 29.700 0.072 0.000 0.746 23 E HN 0.437 nan 8.360 nan 0.000 0.452 24 A N 0.595 123.372 122.820 -0.072 0.000 1.877 24 A HA -0.162 4.153 4.320 -0.008 0.000 0.216 24 A C 1.888 179.527 177.584 0.092 0.000 1.186 24 A CA 1.424 53.431 52.037 -0.050 0.000 0.620 24 A CB -0.850 18.047 19.000 -0.172 0.000 0.822 24 A HN 0.321 nan 8.150 nan 0.000 0.443 25 F N -1.315 118.704 119.950 0.115 0.000 2.102 25 F HA -0.070 4.452 4.527 -0.008 0.000 0.298 25 F C 2.062 178.017 175.800 0.259 0.000 1.105 25 F CA 0.688 58.785 58.000 0.161 0.000 1.239 25 F CB -1.396 37.681 39.000 0.129 0.000 0.991 25 F HN 0.313 nan 8.300 nan 0.000 0.474 26 F N 1.233 121.409 119.950 0.376 0.000 2.134 26 F HA -0.152 4.370 4.527 -0.008 0.000 0.299 26 F C 2.279 178.196 175.800 0.196 0.000 1.097 26 F CA 1.640 59.835 58.000 0.326 0.000 1.264 26 F CB -0.446 38.735 39.000 0.302 0.000 1.001 26 F HN 0.014 nan 8.300 nan 0.000 0.479 27 E N -0.597 119.730 120.200 0.211 0.000 2.274 27 E HA -0.137 4.208 4.350 -0.008 0.000 0.194 27 E C 1.145 177.767 176.600 0.036 0.000 0.996 27 E CA 0.659 57.113 56.400 0.090 0.000 0.840 27 E CB -0.215 29.562 29.700 0.128 0.000 0.772 27 E HN 0.499 nan 8.360 nan 0.000 0.491 28 N N -0.092 118.658 118.700 0.084 0.000 2.270 28 N HA 0.016 4.751 4.740 -0.008 0.000 0.198 28 N C 0.743 176.278 175.510 0.042 0.000 1.117 28 N CA 0.616 53.709 53.050 0.073 0.000 0.845 28 N CB 1.377 39.938 38.487 0.124 0.000 0.980 28 N HN 0.174 nan 8.380 nan 0.000 0.486 29 G N 1.666 110.459 108.800 -0.011 0.000 2.179 29 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.257 29 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.257 29 G C 0.058 174.976 174.900 0.030 0.000 1.010 29 G CA -0.017 45.058 45.100 -0.042 0.000 0.736 29 G HN 0.330 nan 8.290 nan 0.000 0.513 30 I N 1.853 122.497 120.570 0.125 0.000 2.371 30 I HA 0.358 4.523 4.170 -0.008 0.000 0.290 30 I C 1.204 177.403 176.117 0.136 0.000 1.028 30 I CA -0.020 61.340 61.300 0.100 0.000 1.345 30 I CB 1.413 39.473 38.000 0.099 0.000 1.407 30 I HN 0.341 nan 8.210 nan 0.000 0.501 31 S N 7.131 122.856 115.700 0.041 0.000 2.565 31 S HA 0.520 4.985 4.470 -0.008 0.000 0.274 31 S C -0.720 173.930 174.600 0.084 0.000 1.309 31 S CA -0.322 57.890 58.200 0.020 0.000 1.043 31 S CB 0.777 63.957 63.200 -0.034 0.000 0.939 31 S HN 0.539 nan 8.310 nan 0.000 0.504 32 Y N -0.633 119.702 120.300 0.058 0.000 2.625 32 Y HA 0.783 5.328 4.550 -0.009 0.000 0.338 32 Y C -0.947 175.030 175.900 0.128 0.000 1.123 32 Y CA -1.325 56.821 58.100 0.076 0.000 1.046 32 Y CB 1.342 39.818 38.460 0.028 0.000 1.299 32 Y HN 0.823 nan 8.280 nan 0.000 0.464 33 K N 1.665 122.255 120.400 0.316 0.000 2.482 33 K HA 0.717 5.032 4.320 -0.008 0.000 0.251 33 K C -2.225 174.380 176.600 0.008 0.000 0.936 33 K CA -0.848 55.490 56.287 0.086 0.000 0.791 33 K CB 2.376 34.948 32.500 0.120 0.000 1.213 33 K HN 0.716 nan 8.250 nan 0.000 0.428 34 V N 4.987 124.829 119.914 -0.120 0.000 2.370 34 V HA 0.454 4.569 4.120 -0.008 0.000 0.279 34 V C -0.831 175.078 176.094 -0.308 0.000 1.029 34 V CA -0.564 61.679 62.300 -0.095 0.000 0.870 34 V CB 0.520 32.333 31.823 -0.017 0.000 0.984 34 V HN 0.576 nan 8.190 nan 0.000 0.451 35 F N 2.803 122.716 119.950 -0.062 0.000 2.444 35 F HA 0.705 5.227 4.527 -0.007 0.000 0.342 35 F C 0.679 176.433 175.800 -0.076 0.000 1.121 35 F CA -0.610 57.352 58.000 -0.063 0.000 0.997 35 F CB 1.583 40.534 39.000 -0.081 0.000 1.130 35 F HN 0.548 nan 8.300 nan 0.000 0.454 36 A N 2.810 125.674 122.820 0.072 0.000 2.409 36 A HA 0.476 4.791 4.320 -0.008 0.000 0.267 36 A C -0.169 177.412 177.584 -0.006 0.000 1.127 36 A CA -0.507 51.522 52.037 -0.012 0.000 0.795 36 A CB 0.197 19.156 19.000 -0.068 0.000 1.061 36 A HN 0.605 nan 8.150 nan 0.000 0.502 37 V N 3.555 123.450 119.914 -0.032 0.000 2.149 37 V HA 0.396 4.511 4.120 -0.008 0.000 0.245 37 V C 0.648 176.541 176.094 -0.335 0.000 1.349 37 V CA 0.825 63.127 62.300 0.003 0.000 1.289 37 V CB -1.224 30.680 31.823 0.134 0.000 1.401 37 V HN 0.938 nan 8.190 nan 0.000 0.501 38 S N 1.337 116.664 115.700 -0.622 0.000 2.655 38 S HA 0.255 4.720 4.470 -0.008 0.000 0.266 38 S C 0.292 174.471 174.600 -0.703 0.000 1.149 38 S CA -0.017 57.438 58.200 -1.242 0.000 0.818 38 S CB 1.786 64.644 63.200 -0.570 0.000 1.130 38 S HN 0.677 nan 8.310 nan 0.000 0.476 39 D N 0.507 120.652 120.400 -0.425 0.000 2.333 39 D HA 0.098 4.733 4.640 -0.008 0.000 0.208 39 D C 0.860 177.146 176.300 -0.022 0.000 0.984 39 D CA 0.892 54.888 54.000 -0.006 0.000 0.873 39 D CB -0.136 40.746 40.800 0.137 0.000 0.935 39 D HN 0.596 nan 8.370 nan 0.000 0.521 40 T N -3.197 111.311 114.554 -0.077 0.000 2.865 40 T HA 0.384 4.729 4.350 -0.008 0.000 0.294 40 T C 0.523 175.188 174.700 -0.059 0.000 1.119 40 T CA -0.903 61.172 62.100 -0.043 0.000 1.007 40 T CB 2.417 71.267 68.868 -0.030 0.000 1.225 40 T HN -0.234 nan 8.240 nan 0.000 0.515 41 K N -0.119 120.258 120.400 -0.039 0.000 2.439 41 K HA 0.062 4.377 4.320 -0.008 0.000 0.197 41 K C 0.772 177.345 176.600 -0.045 0.000 1.041 41 K CA 0.472 56.733 56.287 -0.044 0.000 0.970 41 K CB 0.112 32.588 32.500 -0.040 0.000 0.773 41 K HN 0.621 nan 8.250 nan 0.000 0.479 42 E N 2.098 122.273 120.200 -0.042 0.000 2.194 42 E HA 0.171 4.516 4.350 -0.008 0.000 0.284 42 E C -0.570 176.003 176.600 -0.046 0.000 1.035 42 E CA -0.329 56.051 56.400 -0.034 0.000 0.836 42 E CB 0.465 30.150 29.700 -0.025 0.000 1.070 42 E HN 0.177 nan 8.360 nan 0.000 0.401 43 I N 0.497 121.045 120.570 -0.036 0.000 3.145 43 I HA 0.576 4.742 4.170 -0.008 0.000 0.313 43 I C -0.960 175.148 176.117 -0.015 0.000 1.122 43 I CA -1.238 60.037 61.300 -0.040 0.000 0.987 43 I CB 2.086 40.053 38.000 -0.054 0.000 1.236 43 I HN 0.206 nan 8.210 nan 0.000 0.453 44 K N 1.024 121.418 120.400 -0.011 0.000 2.221 44 K HA 0.538 4.854 4.320 -0.008 0.000 0.243 44 K C -0.485 176.124 176.600 0.014 0.000 0.968 44 K CA -0.740 55.550 56.287 0.005 0.000 0.846 44 K CB 2.165 34.669 32.500 0.006 0.000 1.141 44 K HN 0.838 nan 8.250 nan 0.000 0.434 45 T N -1.371 113.200 114.554 0.028 0.000 2.902 45 T HA 0.146 4.491 4.350 -0.008 0.000 0.280 45 T C 0.979 175.695 174.700 0.028 0.000 0.992 45 T CA -0.746 61.375 62.100 0.036 0.000 1.015 45 T CB 0.744 69.646 68.868 0.057 0.000 1.044 45 T HN 0.365 nan 8.240 nan 0.000 0.520 46 N N 1.301 120.019 118.700 0.030 0.000 2.094 46 N HA -0.146 4.589 4.740 -0.008 0.000 0.191 46 N C 2.006 177.530 175.510 0.024 0.000 1.023 46 N CA 1.841 54.907 53.050 0.027 0.000 0.857 46 N CB -0.699 37.805 38.487 0.028 0.000 1.013 46 N HN 0.850 nan 8.380 nan 0.000 0.426 47 S N -0.875 114.839 115.700 0.023 0.000 2.607 47 S HA 0.324 4.789 4.470 -0.008 0.000 0.224 47 S C 1.051 175.658 174.600 0.012 0.000 0.969 47 S CA 0.298 58.508 58.200 0.016 0.000 0.927 47 S CB -0.332 62.875 63.200 0.012 0.000 0.772 47 S HN 0.587 nan 8.310 nan 0.000 0.533 51 L N 5.111 126.354 121.223 0.034 0.000 2.329 51 L HA 0.663 4.998 4.340 -0.008 0.000 0.279 51 L C -0.215 176.666 176.870 0.019 0.000 1.014 51 L CA -0.406 54.465 54.840 0.051 0.000 0.814 51 L CB 1.715 43.823 42.059 0.080 0.000 1.257 51 L HN 0.512 nan 8.230 nan 0.000 0.424 52 I N 4.269 124.849 120.570 0.017 0.000 2.328 52 I HA 0.351 4.517 4.170 -0.008 0.000 0.287 52 I C 0.473 176.585 176.117 -0.009 0.000 1.012 52 I CA -0.748 60.550 61.300 -0.004 0.000 1.195 52 I CB 1.390 39.386 38.000 -0.006 0.000 1.350 52 I HN 0.411 nan 8.210 nan 0.000 0.464 53 V N 2.479 122.375 119.914 -0.030 0.000 3.613 53 V HA 0.396 4.511 4.120 -0.008 0.000 0.283 53 V C 0.739 176.784 176.094 -0.082 0.000 1.052 53 V CA -0.038 62.232 62.300 -0.051 0.000 0.937 53 V CB 0.984 32.767 31.823 -0.067 0.000 1.241 53 V HN 0.576 nan 8.190 nan 0.000 0.429 54 D N -0.316 119.999 120.400 -0.142 0.000 2.213 54 D HA 0.190 4.825 4.640 -0.008 0.000 0.205 54 D C 0.263 176.436 176.300 -0.212 0.000 0.961 54 D CA 1.379 55.266 54.000 -0.188 0.000 0.853 54 D CB 0.280 40.919 40.800 -0.269 0.000 0.967 54 D HN 0.746 nan 8.370 nan 0.000 0.496 55 D N -1.390 118.865 120.400 -0.242 0.000 2.769 55 D HA 0.111 4.746 4.640 -0.008 0.000 0.309 55 D C -1.403 174.887 176.300 -0.017 0.000 1.315 55 D CA -0.568 53.340 54.000 -0.153 0.000 0.780 55 D CB 1.613 42.254 40.800 -0.264 0.000 1.312 55 D HN -0.147 nan 8.370 nan 0.000 0.437 56 V N -0.085 119.903 119.914 0.123 0.000 2.769 56 V HA 0.531 4.647 4.120 -0.008 0.000 0.312 56 V C 1.552 177.827 176.094 0.302 0.000 1.058 56 V CA -0.694 61.702 62.300 0.160 0.000 0.952 56 V CB 1.531 33.404 31.823 0.084 0.000 1.019 56 V HN 0.768 nan 8.190 nan 0.000 0.445 57 I N 2.428 123.131 120.570 0.220 0.000 2.454 57 I HA -0.100 4.065 4.170 -0.008 0.000 0.254 57 I C 2.426 178.608 176.117 0.108 0.000 1.156 57 I CA 1.989 63.371 61.300 0.138 0.000 1.433 57 I CB -0.120 37.947 38.000 0.112 0.000 1.082 57 I HN 0.941 nan 8.210 nan 0.000 0.432 58 A N 0.886 123.793 122.820 0.145 0.000 1.948 58 A HA -0.255 4.061 4.320 -0.008 0.000 0.220 58 A C 1.866 179.529 177.584 0.132 0.000 1.177 58 A CA 2.090 54.206 52.037 0.131 0.000 0.636 58 A CB -0.726 18.351 19.000 0.130 0.000 0.815 58 A HN 0.552 nan 8.150 nan 0.000 0.449 59 N N -0.749 118.046 118.700 0.159 0.000 2.515 59 N HA -0.016 4.719 4.740 -0.008 0.000 0.185 59 N C 1.252 176.851 175.510 0.149 0.000 1.109 59 N CA 0.586 53.734 53.050 0.164 0.000 0.903 59 N CB -0.003 38.586 38.487 0.170 0.000 0.969 59 N HN 0.441 nan 8.380 nan 0.000 0.450 60 L N 0.941 122.182 121.223 0.030 0.000 2.270 60 L HA 0.149 4.484 4.340 -0.008 0.000 0.210 60 L C 0.282 177.209 176.870 0.095 0.000 1.104 60 L CA 0.870 55.615 54.840 -0.158 0.000 0.804 60 L CB -0.250 41.342 42.059 -0.778 0.000 0.937 60 L HN -0.180 nan 8.230 nan 0.000 0.450 61 K N -0.077 120.393 120.400 0.115 0.000 2.484 61 K HA 0.302 4.618 4.320 -0.008 0.000 0.280 61 K C 1.153 177.850 176.600 0.162 0.000 1.013 61 K CA 0.893 57.256 56.287 0.127 0.000 1.029 61 K CB -0.123 32.439 32.500 0.104 0.000 0.902 61 K HN 0.400 nan 8.250 nan 0.000 0.481 62 G N 2.507 111.339 108.800 0.053 0.000 2.205 62 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.261 62 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.261 62 G C 0.329 175.082 174.900 -0.245 0.000 0.980 62 G CA 0.096 45.142 45.100 -0.091 0.000 0.632 62 G HN 0.832 nan 8.290 nan 0.000 0.533 63 H N -0.156 118.946 119.070 0.054 0.000 2.674 63 H HA 0.253 4.803 4.556 -0.009 0.000 0.274 63 H C 1.780 177.179 175.328 0.119 0.000 1.121 63 H CA 0.495 56.600 56.048 0.095 0.000 1.132 63 H CB 0.602 30.472 29.762 0.181 0.000 1.606 63 H HN 0.500 nan 8.280 nan 0.000 0.558 64 E N 0.766 120.997 120.200 0.051 0.000 2.204 64 E HA -0.126 4.219 4.350 -0.008 0.000 0.195 64 E C 1.300 177.681 176.600 -0.366 0.000 0.990 64 E CA 0.797 57.026 56.400 -0.285 0.000 0.821 64 E CB 0.117 29.512 29.700 -0.508 0.000 0.750 64 E HN 0.369 nan 8.360 nan 0.000 0.477 65 D N 0.565 120.862 120.400 -0.172 0.000 2.350 65 D HA -0.113 4.522 4.640 -0.008 0.000 0.216 65 D C 0.835 177.077 176.300 -0.096 0.000 0.968 65 D CA 0.688 54.602 54.000 -0.145 0.000 0.894 65 D CB 0.050 40.783 40.800 -0.112 0.000 0.909 65 D HN 0.374 nan 8.370 nan 0.000 0.520 66 E N -0.854 119.319 120.200 -0.045 0.000 2.479 66 E HA 0.080 4.426 4.350 -0.008 0.000 0.193 66 E C -0.166 176.140 176.600 -0.489 0.000 1.049 66 E CA 0.017 56.279 56.400 -0.230 0.000 0.870 66 E CB 0.373 29.928 29.700 -0.242 0.000 0.944 66 E HN 0.135 nan 8.360 nan 0.000 0.492 67 F N -0.600 119.352 119.950 0.003 0.000 2.598 67 F HA 0.284 4.806 4.527 -0.008 0.000 0.327 67 F C 1.068 176.881 175.800 0.020 0.000 1.057 67 F CA -0.933 57.115 58.000 0.081 0.000 0.957 67 F CB 1.489 40.667 39.000 0.297 0.000 1.278 67 F HN -0.225 nan 8.300 nan 0.000 0.484 68 D N 0.567 121.105 120.400 0.229 0.000 2.423 68 D HA 0.324 4.959 4.640 -0.008 0.000 0.208 68 D C -0.074 176.304 176.300 0.129 0.000 1.068 68 D CA 0.561 54.623 54.000 0.104 0.000 0.860 68 D CB 1.019 41.839 40.800 0.033 0.000 0.992 68 D HN 0.406 nan 8.370 nan 0.000 0.504 69 A N 0.726 123.677 122.820 0.217 0.000 2.574 69 A HA 0.577 4.892 4.320 -0.008 0.000 0.297 69 A C -1.953 175.662 177.584 0.051 0.000 1.062 69 A CA -0.556 51.533 52.037 0.088 0.000 0.686 69 A CB 1.885 20.849 19.000 -0.060 0.000 1.285 69 A HN 0.051 nan 8.150 nan 0.000 0.403 70 L N 1.750 122.890 121.223 -0.138 0.000 2.385 70 L HA 0.766 5.101 4.340 -0.008 0.000 0.273 70 L C -1.236 175.526 176.870 -0.179 0.000 0.990 70 L CA -0.439 54.168 54.840 -0.389 0.000 0.821 70 L CB 2.077 43.648 42.059 -0.813 0.000 1.279 70 L HN 0.497 nan 8.230 nan 0.000 0.412 71 V N 5.226 125.040 119.914 -0.166 0.000 2.417 71 V HA 0.387 4.502 4.120 -0.008 0.000 0.291 71 V C -0.779 175.276 176.094 -0.064 0.000 1.024 71 V CA -0.466 61.744 62.300 -0.149 0.000 0.861 71 V CB 1.409 33.029 31.823 -0.338 0.000 0.985 71 V HN 0.613 nan 8.190 nan 0.000 0.436 72 F N 4.174 124.070 119.950 -0.089 0.000 2.361 72 F HA 0.529 5.051 4.527 -0.009 0.000 0.364 72 F C 0.517 176.225 175.800 -0.153 0.000 1.120 72 F CA 0.033 57.958 58.000 -0.125 0.000 1.102 72 F CB 1.456 40.341 39.000 -0.191 0.000 1.183 72 F HN 0.423 nan 8.300 nan 0.000 0.476 73 S N 7.099 122.418 115.700 -0.635 0.000 2.404 73 S HA 0.287 4.752 4.470 -0.008 0.000 0.309 73 S C -0.060 174.157 174.600 -0.639 0.000 1.076 73 S CA -0.581 57.412 58.200 -0.345 0.000 1.095 73 S CB -0.247 62.886 63.200 -0.112 0.000 0.972 73 S HN 0.871 nan 8.310 nan 0.000 0.484 74 C N 4.328 123.278 119.300 -0.584 0.000 2.639 74 C HA 0.839 5.295 4.460 -0.008 0.000 0.360 74 C C 1.128 176.013 174.990 -0.176 0.000 1.351 74 C CA 0.719 59.501 59.018 -0.394 0.000 2.408 74 C CB -0.225 27.328 27.740 -0.312 0.000 2.517 74 C HN 1.021 nan 8.230 nan 0.000 0.696 75 G N 1.687 110.437 108.800 -0.083 0.000 2.428 75 G HA2 0.261 4.216 3.960 -0.008 0.000 0.304 75 G HA3 0.261 4.216 3.960 -0.008 0.000 0.304 75 G C -0.592 174.315 174.900 0.011 0.000 1.303 75 G CA -0.131 44.956 45.100 -0.021 0.000 0.825 75 G HN 0.458 nan 8.290 nan 0.000 0.484 76 D N 0.170 120.586 120.400 0.026 0.000 2.348 76 D HA 0.103 4.738 4.640 -0.008 0.000 0.216 76 D C 2.461 178.813 176.300 0.086 0.000 0.970 76 D CA 1.132 55.158 54.000 0.043 0.000 0.889 76 D CB 0.029 40.853 40.800 0.039 0.000 0.912 76 D HN 0.521 nan 8.370 nan 0.000 0.524 77 A N 0.347 123.229 122.820 0.103 0.000 1.978 77 A HA -0.150 4.165 4.320 -0.008 0.000 0.220 77 A C 2.388 180.112 177.584 0.233 0.000 1.170 77 A CA 0.985 53.127 52.037 0.176 0.000 0.636 77 A CB -0.490 18.612 19.000 0.171 0.000 0.810 77 A HN 0.173 nan 8.150 nan 0.000 0.448 78 V N 0.195 120.219 119.914 0.183 0.000 2.307 78 V HA -0.131 3.984 4.120 -0.008 0.000 0.245 78 V C -0.253 175.960 176.094 0.198 0.000 1.045 78 V CA 2.188 64.611 62.300 0.205 0.000 1.024 78 V CB -1.520 30.384 31.823 0.134 0.000 0.651 78 V HN 0.388 nan 8.190 nan 0.000 0.449 79 P HA -0.076 nan 4.420 nan 0.000 0.231 79 P C 1.295 178.662 177.300 0.111 0.000 1.158 79 P CA 1.127 64.288 63.100 0.102 0.000 0.763 79 P CB -0.103 31.627 31.700 0.050 0.000 0.805 80 V N -6.282 113.724 119.914 0.153 0.000 3.578 80 V HA 0.152 4.267 4.120 -0.008 0.000 0.290 80 V C 1.772 177.954 176.094 0.146 0.000 1.376 80 V CA -0.142 62.210 62.300 0.086 0.000 1.083 80 V CB -1.604 30.285 31.823 0.111 0.000 0.911 80 V HN -0.056 nan 8.190 nan 0.000 0.433 81 F N 2.093 122.126 119.950 0.138 0.000 2.087 81 F HA -0.245 4.281 4.527 -0.003 0.000 0.299 81 F C 2.449 178.294 175.800 0.076 0.000 1.100 81 F CA 2.686 60.787 58.000 0.167 0.000 1.226 81 F CB -0.130 38.986 39.000 0.195 0.000 0.983 81 F HN 0.178 nan 8.300 nan 0.000 0.479 82 Q N -0.373 119.506 119.800 0.131 0.000 2.170 82 Q HA -0.249 4.086 4.340 -0.008 0.000 0.203 82 Q C 2.209 178.098 176.000 -0.186 0.000 0.976 82 Q CA 1.820 57.595 55.803 -0.047 0.000 0.858 82 Q CB -0.226 28.536 28.738 0.040 0.000 0.907 82 Q HN 0.643 nan 8.270 nan 0.000 0.433 83 Q N -0.683 118.971 119.800 -0.244 0.000 2.167 83 Q HA -0.127 4.208 4.340 -0.008 0.000 0.202 83 Q C -0.011 175.760 176.000 -0.382 0.000 0.970 83 Q CA 0.795 56.367 55.803 -0.386 0.000 0.855 83 Q CB 0.213 28.545 28.738 -0.676 0.000 0.911 83 Q HN 0.352 nan 8.270 nan 0.000 0.438 84 Y N -0.381 119.818 120.300 -0.168 0.000 2.827 84 Y HA 0.350 4.892 4.550 -0.012 0.000 0.373 84 Y C 0.842 176.563 175.900 -0.299 0.000 1.198 84 Y CA -0.828 57.156 58.100 -0.194 0.000 1.589 84 Y CB -0.257 38.119 38.460 -0.140 0.000 1.682 84 Y HN 0.062 nan 8.280 nan 0.000 0.506 85 A N 0.408 123.147 122.820 -0.134 0.000 2.015 85 A HA -0.178 4.137 4.320 -0.008 0.000 0.219 85 A C 1.600 179.095 177.584 -0.149 0.000 1.163 85 A CA 1.393 53.316 52.037 -0.190 0.000 0.646 85 A CB -0.328 18.582 19.000 -0.150 0.000 0.806 85 A HN 0.659 nan 8.150 nan 0.000 0.448 86 N N -0.285 118.354 118.700 -0.101 0.000 2.314 86 N HA 0.085 4.820 4.740 -0.008 0.000 0.200 86 N C -0.286 175.119 175.510 -0.175 0.000 1.135 86 N CA -0.056 52.931 53.050 -0.106 0.000 0.835 86 N CB 0.283 38.735 38.487 -0.058 0.000 0.989 86 N HN 0.528 nan 8.380 nan 0.000 0.478 87 Q N 0.722 120.352 119.800 -0.284 0.000 2.377 87 Q HA 0.150 4.485 4.340 -0.008 0.000 0.249 87 Q C -1.764 173.905 176.000 -0.550 0.000 1.005 87 Q CA -1.912 53.545 55.803 -0.576 0.000 0.912 87 Q CB 1.321 29.531 28.738 -0.881 0.000 1.223 87 Q HN 0.121 nan 8.270 nan 0.000 0.459 88 P HA -0.209 nan 4.420 nan 0.000 0.219 88 P C 0.411 177.666 177.300 -0.075 0.000 1.146 88 P CA 1.264 64.271 63.100 -0.155 0.000 0.808 88 P CB -0.017 31.655 31.700 -0.045 0.000 0.779 89 Y N -1.683 118.649 120.300 0.054 0.000 2.421 89 Y HA -0.035 4.516 4.550 0.000 0.000 0.292 89 Y C 1.776 177.762 175.900 0.143 0.000 1.136 89 Y CA 0.564 58.717 58.100 0.089 0.000 1.255 89 Y CB -2.013 36.497 38.460 0.084 0.000 0.991 89 Y HN -0.088 nan 8.280 nan 0.000 0.552 90 N N 0.767 119.506 118.700 0.064 0.000 2.250 90 N HA -0.086 4.649 4.740 -0.008 0.000 0.181 90 N C 1.913 177.556 175.510 0.221 0.000 1.017 90 N CA 1.427 54.610 53.050 0.222 0.000 0.866 90 N CB -0.472 37.940 38.487 -0.124 0.000 0.985 90 N HN 0.351 nan 8.380 nan 0.000 0.429 91 V N 2.131 122.078 119.914 0.055 0.000 2.261 91 V HA -0.208 3.907 4.120 -0.008 0.000 0.246 91 V C 1.652 177.820 176.094 0.124 0.000 1.047 91 V CA 1.705 64.049 62.300 0.073 0.000 1.015 91 V CB -0.555 31.273 31.823 0.008 0.000 0.642 91 V HN 0.185 nan 8.190 nan 0.000 0.446 92 D N -0.054 120.422 120.400 0.126 0.000 2.133 92 D HA -0.096 4.539 4.640 -0.008 0.000 0.195 92 D C 1.211 177.607 176.300 0.161 0.000 0.997 92 D CA 0.760 54.842 54.000 0.136 0.000 0.840 92 D CB -0.452 40.434 40.800 0.143 0.000 0.947 92 D HN 0.327 nan 8.370 nan 0.000 0.452 96 V N 2.045 122.033 119.914 0.125 0.000 2.358 96 V HA -0.179 3.937 4.120 -0.008 0.000 0.246 96 V C 2.383 178.599 176.094 0.203 0.000 1.047 96 V CA 1.939 64.337 62.300 0.164 0.000 1.035 96 V CB -0.367 31.506 31.823 0.083 0.000 0.658 96 V HN 0.325 nan 8.190 nan 0.000 0.452 97 I N -0.266 120.373 120.570 0.116 0.000 2.226 97 I HA -0.276 3.890 4.170 -0.008 0.000 0.245 97 I C 2.553 178.730 176.117 0.101 0.000 1.100 97 I CA 1.796 63.146 61.300 0.084 0.000 1.374 97 I CB -0.349 37.718 38.000 0.113 0.000 1.057 97 I HN 0.267 nan 8.210 nan 0.000 0.413 98 K N 0.489 120.955 120.400 0.110 0.000 2.026 98 K HA -0.173 4.142 4.320 -0.008 0.000 0.208 98 K C 2.081 178.732 176.600 0.085 0.000 1.048 98 K CA 1.987 58.329 56.287 0.092 0.000 0.929 98 K CB -0.086 32.464 32.500 0.084 0.000 0.713 98 K HN 0.195 nan 8.250 nan 0.000 0.439 99 T N 0.633 115.247 114.554 0.100 0.000 2.708 99 T HA -0.130 4.215 4.350 -0.008 0.000 0.266 99 T C 1.519 176.234 174.700 0.025 0.000 1.037 99 T CA 1.596 63.728 62.100 0.054 0.000 1.146 99 T CB -0.405 68.489 68.868 0.044 0.000 0.865 99 T HN 0.136 nan 8.240 nan 0.000 0.435 100 F N 1.565 121.481 119.950 -0.056 0.000 2.091 100 F HA -0.067 4.454 4.527 -0.010 0.000 0.299 100 F C 2.672 178.402 175.800 -0.116 0.000 1.103 100 F CA 1.422 59.369 58.000 -0.089 0.000 1.228 100 F CB -1.087 37.838 39.000 -0.126 0.000 0.984 100 F HN 0.238 nan 8.300 nan 0.000 0.477 101 G N -0.741 108.095 108.800 0.061 0.000 2.433 101 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.216 101 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.216 101 G C 1.513 176.417 174.900 0.006 0.000 1.186 101 G CA 0.871 45.962 45.100 -0.015 0.000 0.779 101 G HN 0.362 nan 8.290 nan 0.000 0.543 102 E N 0.238 120.450 120.200 0.019 0.000 2.171 102 E HA -0.140 4.205 4.350 -0.008 0.000 0.197 102 E C 2.099 178.688 176.600 -0.018 0.000 0.997 102 E CA 0.984 57.389 56.400 0.008 0.000 0.810 102 E CB -0.056 29.649 29.700 0.007 0.000 0.738 102 E HN 0.350 nan 8.360 nan 0.000 0.467 103 K N -0.759 119.613 120.400 -0.047 0.000 2.458 103 K HA 0.078 4.393 4.320 -0.008 0.000 0.194 103 K C 0.698 177.259 176.600 -0.065 0.000 1.024 103 K CA 0.397 56.639 56.287 -0.074 0.000 1.108 103 K CB 0.692 33.110 32.500 -0.137 0.000 0.846 103 K HN 0.228 nan 8.250 nan 0.000 0.518 104 G N 1.833 110.604 108.800 -0.048 0.000 2.160 104 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.251 104 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.251 104 G C -0.020 174.846 174.900 -0.057 0.000 1.008 104 G CA 0.112 45.186 45.100 -0.043 0.000 0.724 104 G HN 0.110 nan 8.290 nan 0.000 0.514 109 G N 3.403 112.438 108.800 0.392 0.000 2.601 109 G HA2 0.716 4.671 3.960 -0.008 0.000 0.291 109 G HA3 0.716 4.671 3.960 -0.008 0.000 0.291 109 G C -2.011 173.080 174.900 0.318 0.000 1.456 109 G CA -0.574 44.678 45.100 0.253 0.000 0.804 109 G HN 0.886 nan 8.290 nan 0.000 0.499 110 H N -1.853 117.330 119.070 0.188 0.000 2.960 110 H HA 0.724 5.276 4.556 -0.007 0.000 0.338 110 H C 0.869 176.251 175.328 0.090 0.000 1.261 110 H CA -0.179 55.952 56.048 0.137 0.000 1.136 110 H CB 1.179 31.031 29.762 0.151 0.000 1.875 110 H HN 1.531 nan 8.280 nan 0.000 0.550 111 C N 0.312 119.696 119.300 0.139 0.000 1.976 111 C HA -0.361 4.094 4.460 -0.008 0.000 0.111 111 C C 2.412 177.394 174.990 -0.013 0.000 0.830 111 C CA 3.145 62.215 59.018 0.088 0.000 0.873 111 C CB -1.739 26.025 27.740 0.041 0.000 3.215 111 C HN 1.187 nan 8.230 nan 0.000 1.057 112 A N 0.898 123.665 122.820 -0.090 0.000 2.379 112 A HA 0.497 4.812 4.320 -0.008 0.000 0.236 112 A C 1.834 179.228 177.584 -0.317 0.000 1.272 112 A CA 1.790 53.730 52.037 -0.161 0.000 0.886 112 A CB -0.791 18.126 19.000 -0.138 0.000 0.962 112 A HN 1.890 nan 8.150 nan 0.000 0.504 113 G N 0.810 109.434 108.800 -0.293 0.000 2.476 113 G HA2 0.079 4.034 3.960 -0.008 0.000 0.218 113 G HA3 0.079 4.034 3.960 -0.008 0.000 0.218 113 G C 1.106 175.418 174.900 -0.981 0.000 1.164 113 G CA 0.958 45.692 45.100 -0.610 0.000 0.768 113 G HN 0.833 nan 8.290 nan 0.000 0.560 118 D N 0.513 120.907 120.400 -0.010 0.000 2.178 118 D HA -0.128 4.507 4.640 -0.008 0.000 0.201 118 D C 2.094 178.447 176.300 0.089 0.000 0.980 118 D CA 1.448 55.426 54.000 -0.037 0.000 0.842 118 D CB -0.048 40.671 40.800 -0.136 0.000 0.948 118 D HN 0.046 nan 8.370 nan 0.000 0.472 119 F N 0.303 120.240 119.950 -0.022 0.000 2.250 119 F HA -0.103 4.422 4.527 -0.003 0.000 0.301 119 F C 2.641 178.456 175.800 0.024 0.000 1.077 119 F CA 1.452 59.449 58.000 -0.006 0.000 1.348 119 F CB -1.302 37.680 39.000 -0.030 0.000 1.040 119 F HN 0.117 nan 8.300 nan 0.000 0.509 120 T N -3.859 110.827 114.554 0.220 0.000 3.060 120 T HA 0.373 4.718 4.350 -0.008 0.000 0.249 120 T C 1.795 176.561 174.700 0.109 0.000 1.079 120 T CA 0.618 62.808 62.100 0.150 0.000 1.013 120 T CB 0.013 68.964 68.868 0.138 0.000 0.975 120 T HN 0.411 nan 8.240 nan 0.000 0.518 121 G N 2.437 111.297 108.800 0.100 0.000 2.168 121 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.263 121 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.263 121 G C 0.800 175.728 174.900 0.046 0.000 0.977 121 G CA 0.466 45.601 45.100 0.059 0.000 0.659 121 G HN 0.954 nan 8.290 nan 0.000 0.533 122 I N -1.225 119.391 120.570 0.076 0.000 2.916 122 I HA 0.135 4.300 4.170 -0.008 0.000 0.267 122 I C 1.947 178.094 176.117 0.050 0.000 1.263 122 I CA 1.685 63.056 61.300 0.119 0.000 1.471 122 I CB -0.333 37.788 38.000 0.202 0.000 1.089 122 I HN 0.225 nan 8.210 nan 0.000 0.468 123 T N -1.585 112.885 114.554 -0.140 0.000 3.273 123 T HA 0.184 4.530 4.350 -0.008 0.000 0.254 123 T C 0.602 175.151 174.700 -0.251 0.000 1.002 123 T CA -0.556 61.269 62.100 -0.459 0.000 0.913 123 T CB -0.346 68.248 68.868 -0.457 0.000 1.056 123 T HN 0.272 nan 8.240 nan 0.000 0.576 124 K N 1.616 121.945 120.400 -0.118 0.000 2.447 124 K HA 0.277 4.592 4.320 -0.008 0.000 0.281 124 K C 1.299 177.853 176.600 -0.076 0.000 1.031 124 K CA 0.982 57.226 56.287 -0.071 0.000 1.019 124 K CB -0.254 32.231 32.500 -0.026 0.000 0.918 124 K HN 0.547 nan 8.250 nan 0.000 0.476 125 G N 3.217 111.974 108.800 -0.071 0.000 2.203 125 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.263 125 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.263 125 G C -0.267 174.585 174.900 -0.080 0.000 1.012 125 G CA 0.523 45.587 45.100 -0.060 0.000 0.749 125 G HN 0.519 nan 8.290 nan 0.000 0.512 126 K N 0.381 120.697 120.400 -0.139 0.000 2.185 126 K HA 0.523 4.838 4.320 -0.008 0.000 0.269 126 K C 0.549 177.059 176.600 -0.149 0.000 0.987 126 K CA -0.580 55.600 56.287 -0.178 0.000 0.865 126 K CB 0.860 33.118 32.500 -0.402 0.000 1.090 126 K HN 0.203 nan 8.250 nan 0.000 0.450 127 K N 1.950 122.291 120.400 -0.099 0.000 2.379 127 K HA 0.200 4.515 4.320 -0.008 0.000 0.284 127 K C -0.309 176.248 176.600 -0.073 0.000 1.044 127 K CA -0.367 55.874 56.287 -0.075 0.000 0.974 127 K CB 0.473 32.941 32.500 -0.054 0.000 0.962 127 K HN 0.442 nan 8.250 nan 0.000 0.474 128 V N -0.566 119.308 119.914 -0.066 0.000 2.876 128 V HA 0.807 4.922 4.120 -0.008 0.000 0.312 128 V C -0.714 175.366 176.094 -0.023 0.000 1.085 128 V CA -1.141 61.139 62.300 -0.034 0.000 0.945 128 V CB 1.813 33.604 31.823 -0.053 0.000 1.017 128 V HN 0.732 nan 8.190 nan 0.000 0.428 129 A N 2.748 125.570 122.820 0.004 0.000 2.305 129 A HA 0.923 5.239 4.320 -0.008 0.000 0.322 129 A C -0.512 177.076 177.584 0.006 0.000 1.187 129 A CA -0.541 51.496 52.037 0.000 0.000 0.825 129 A CB 1.448 20.453 19.000 0.008 0.000 1.164 129 A HN 1.964 nan 8.150 nan 0.000 0.498 130 V N 2.088 121.999 119.914 -0.005 0.000 3.147 130 V HA 0.389 4.504 4.120 -0.008 0.000 0.306 130 V C -0.533 175.581 176.094 0.033 0.000 1.209 130 V CA -0.741 61.561 62.300 0.002 0.000 1.023 130 V CB 2.062 33.862 31.823 -0.038 0.000 1.059 130 V HN 1.154 nan 8.190 nan 0.000 0.435 131 H N 6.235 125.292 119.070 -0.022 0.000 2.964 131 H HA 0.232 4.784 4.556 -0.008 0.000 0.328 131 H C -1.853 173.467 175.328 -0.013 0.000 1.030 131 H CA -0.117 55.928 56.048 -0.005 0.000 1.445 131 H CB 1.640 31.403 29.762 0.001 0.000 1.449 131 H HN 0.434 nan 8.280 nan 0.000 0.581 132 P HA -0.235 nan 4.420 nan 0.000 0.217 132 P C 1.127 178.460 177.300 0.056 0.000 1.151 132 P CA 1.158 64.200 63.100 -0.096 0.000 0.849 132 P CB 0.187 31.779 31.700 -0.179 0.000 0.787 133 L N -1.562 119.813 121.223 0.253 0.000 2.291 133 L HA -0.017 4.318 4.340 -0.008 0.000 0.214 133 L C 2.261 179.201 176.870 0.116 0.000 1.120 133 L CA 1.557 56.514 54.840 0.195 0.000 0.799 133 L CB -1.542 40.652 42.059 0.225 0.000 0.925 133 L HN -0.084 nan 8.230 nan 0.000 0.446 134 A N -1.508 121.384 122.820 0.119 0.000 2.195 134 A HA -0.038 4.277 4.320 -0.008 0.000 0.210 134 A C 2.281 179.863 177.584 -0.004 0.000 1.165 134 A CA 0.276 52.329 52.037 0.027 0.000 0.806 134 A CB -0.283 18.708 19.000 -0.016 0.000 0.847 134 A HN 0.264 nan 8.150 nan 0.000 0.482 135 K N 0.494 120.901 120.400 0.013 0.000 2.063 135 K HA -0.137 4.178 4.320 -0.008 0.000 0.208 135 K C -1.017 175.576 176.600 -0.012 0.000 1.048 135 K CA 1.804 58.084 56.287 -0.012 0.000 0.928 135 K CB -0.774 31.718 32.500 -0.012 0.000 0.713 135 K HN 0.308 nan 8.250 nan 0.000 0.442 136 P HA -0.126 nan 4.420 nan 0.000 0.221 136 P C 0.471 177.779 177.300 0.014 0.000 1.145 136 P CA 1.364 64.469 63.100 0.009 0.000 0.795 136 P CB 0.030 31.742 31.700 0.020 0.000 0.775 137 A N -1.054 121.772 122.820 0.010 0.000 2.169 137 A HA 0.017 4.332 4.320 -0.008 0.000 0.212 137 A C 0.978 178.560 177.584 -0.003 0.000 1.153 137 A CA 0.333 52.388 52.037 0.030 0.000 0.756 137 A CB -0.732 18.289 19.000 0.035 0.000 0.813 137 A HN 0.025 nan 8.150 nan 0.000 0.471 138 I N 0.792 121.338 120.570 -0.041 0.000 2.436 138 I HA 0.120 4.285 4.170 -0.008 0.000 0.289 138 I C 0.777 176.882 176.117 -0.021 0.000 1.083 138 I CA 0.621 61.887 61.300 -0.058 0.000 1.372 138 I CB 0.472 38.427 38.000 -0.074 0.000 1.408 138 I HN 0.429 nan 8.210 nan 0.000 0.516 139 Q N 3.405 123.202 119.800 -0.005 0.000 2.384 139 Q HA 0.105 4.440 4.340 -0.008 0.000 0.264 139 Q C 1.189 177.187 176.000 -0.002 0.000 0.825 139 Q CA 0.268 56.077 55.803 0.009 0.000 0.984 139 Q CB 0.563 29.325 28.738 0.040 0.000 1.183 139 Q HN 0.635 nan 8.270 nan 0.000 0.537 140 N N 0.434 119.128 118.700 -0.010 0.000 2.305 140 N HA 0.000 4.736 4.740 -0.008 0.000 0.179 140 N C 0.685 176.161 175.510 -0.057 0.000 1.019 140 N CA 1.039 54.075 53.050 -0.024 0.000 0.869 140 N CB 0.234 38.712 38.487 -0.016 0.000 1.000 140 N HN 0.097 nan 8.380 nan 0.000 0.431 141 G N -0.139 108.611 108.800 -0.084 0.000 2.557 141 G HA2 0.604 4.559 3.960 -0.008 0.000 0.302 141 G HA3 0.604 4.559 3.960 -0.008 0.000 0.302 141 G C -0.769 174.081 174.900 -0.082 0.000 1.311 141 G CA -0.576 44.456 45.100 -0.114 0.000 1.030 141 G HN 0.049 nan 8.290 nan 0.000 0.509 142 I N 1.190 121.709 120.570 -0.085 0.000 2.359 142 I HA 0.415 4.581 4.170 -0.008 0.000 0.284 142 I C 0.574 176.654 176.117 -0.060 0.000 1.018 142 I CA -0.425 60.838 61.300 -0.061 0.000 1.173 142 I CB 1.572 39.539 38.000 -0.054 0.000 1.326 142 I HN 0.436 nan 8.210 nan 0.000 0.462 143 A N 5.010 127.799 122.820 -0.052 0.000 2.354 143 A HA 0.589 4.905 4.320 -0.008 0.000 0.281 143 A C 0.517 178.077 177.584 -0.039 0.000 1.174 143 A CA -0.218 51.790 52.037 -0.048 0.000 0.828 143 A CB 0.103 19.076 19.000 -0.045 0.000 1.099 143 A HN 0.722 nan 8.150 nan 0.000 0.516 144 T N -0.960 113.571 114.554 -0.038 0.000 2.889 144 T HA 0.500 4.846 4.350 -0.008 0.000 0.278 144 T C -0.178 174.501 174.700 -0.034 0.000 0.995 144 T CA -0.459 61.620 62.100 -0.035 0.000 0.966 144 T CB 1.194 70.041 68.868 -0.035 0.000 1.237 144 T HN 0.377 nan 8.240 nan 0.000 0.591 145 D N 0.212 120.592 120.400 -0.034 0.000 2.424 145 D HA 0.203 4.839 4.640 -0.008 0.000 0.220 145 D C 0.015 176.292 176.300 -0.038 0.000 1.150 145 D CA -0.145 53.833 54.000 -0.036 0.000 0.831 145 D CB 0.345 41.126 40.800 -0.032 0.000 0.981 145 D HN 0.466 nan 8.370 nan 0.000 0.500 146 E N 0.602 120.778 120.200 -0.039 0.000 2.349 146 E HA 0.137 4.482 4.350 -0.008 0.000 0.265 146 E C 1.194 177.762 176.600 -0.053 0.000 1.064 146 E CA -0.187 56.186 56.400 -0.046 0.000 0.886 146 E CB 1.531 31.202 29.700 -0.048 0.000 1.036 146 E HN -0.025 nan 8.360 nan 0.000 0.413 147 K N 0.408 120.764 120.400 -0.073 0.000 2.057 147 K HA -0.068 4.247 4.320 -0.008 0.000 0.207 147 K C 0.748 177.291 176.600 -0.094 0.000 1.049 147 K CA 1.181 57.411 56.287 -0.095 0.000 0.931 147 K CB 0.084 32.488 32.500 -0.159 0.000 0.714 147 K HN 0.539 nan 8.250 nan 0.000 0.440 148 S N -0.177 115.465 115.700 -0.096 0.000 2.579 148 S HA 0.425 4.890 4.470 -0.008 0.000 0.272 148 S C -1.340 173.233 174.600 -0.045 0.000 1.141 148 S CA -1.201 56.967 58.200 -0.053 0.000 0.843 148 S CB 2.528 65.687 63.200 -0.068 0.000 1.122 148 S HN -0.088 nan 8.310 nan 0.000 0.468 149 E N 0.829 121.018 120.200 -0.018 0.000 2.256 149 E HA 0.484 4.829 4.350 -0.008 0.000 0.268 149 E C -1.288 175.266 176.600 -0.077 0.000 0.877 149 E CA -0.392 55.983 56.400 -0.043 0.000 0.757 149 E CB 2.276 31.959 29.700 -0.028 0.000 1.183 149 E HN 0.678 nan 8.360 nan 0.000 0.418 150 I N 2.082 122.549 120.570 -0.172 0.000 2.359 150 I HA 0.204 4.369 4.170 -0.008 0.000 0.284 150 I C -0.406 175.554 176.117 -0.261 0.000 1.018 150 I CA -0.435 60.625 61.300 -0.399 0.000 1.173 150 I CB 1.110 38.780 38.000 -0.550 0.000 1.326 150 I HN 0.179 nan 8.210 nan 0.000 0.462 151 D N 5.524 125.821 120.400 -0.173 0.000 2.389 151 D HA 0.453 5.088 4.640 -0.008 0.000 0.256 151 D C 0.650 176.970 176.300 0.033 0.000 1.239 151 D CA 0.574 54.543 54.000 -0.052 0.000 0.925 151 D CB 1.292 42.084 40.800 -0.012 0.000 1.145 151 D HN 0.731 nan 8.370 nan 0.000 0.542 152 G N 4.724 113.518 108.800 -0.010 0.000 2.677 152 G HA2 -0.438 3.517 3.960 -0.008 0.000 0.321 152 G HA3 -0.438 3.517 3.960 -0.008 0.000 0.321 152 G C 1.096 176.051 174.900 0.091 0.000 1.181 152 G CA 0.633 45.767 45.100 0.056 0.000 0.965 152 G HN 0.540 nan 8.290 nan 0.000 0.548 153 N N 0.273 119.047 118.700 0.122 0.000 2.422 153 N HA 0.305 5.040 4.740 -0.008 0.000 0.181 153 N C 0.084 175.595 175.510 0.001 0.000 1.080 153 N CA 0.072 53.143 53.050 0.034 0.000 0.893 153 N CB 0.096 38.472 38.487 -0.185 0.000 0.973 153 N HN 0.284 nan 8.380 nan 0.000 0.456 154 F N 0.436 120.462 119.950 0.128 0.000 2.391 154 F HA 0.341 4.863 4.527 -0.009 0.000 0.359 154 F C -0.575 175.278 175.800 0.088 0.000 1.122 154 F CA -0.622 57.473 58.000 0.159 0.000 1.120 154 F CB 0.396 39.442 39.000 0.077 0.000 1.142 154 F HN -0.161 nan 8.300 nan 0.000 0.483 155 F N 2.134 122.222 119.950 0.231 0.000 2.366 155 F HA 0.406 4.927 4.527 -0.009 0.000 0.366 155 F C 0.121 176.071 175.800 0.250 0.000 1.096 155 F CA -0.812 57.306 58.000 0.197 0.000 1.060 155 F CB 1.336 40.428 39.000 0.153 0.000 1.282 155 F HN 0.339 nan 8.300 nan 0.000 0.450 156 T N 0.167 114.912 114.554 0.319 0.000 2.863 156 T HA 0.896 5.242 4.350 -0.008 0.000 0.285 156 T C -0.556 174.249 174.700 0.175 0.000 1.009 156 T CA -0.910 61.351 62.100 0.268 0.000 0.989 156 T CB 2.081 71.080 68.868 0.218 0.000 1.004 156 T HN 0.560 nan 8.240 nan 0.000 0.455 157 A N 1.629 124.561 122.820 0.186 0.000 2.355 157 A HA 0.583 4.899 4.320 -0.008 0.000 0.324 157 A C 1.117 178.772 177.584 0.119 0.000 1.117 157 A CA -0.885 51.222 52.037 0.116 0.000 0.785 157 A CB 1.679 20.744 19.000 0.108 0.000 1.254 157 A HN 1.009 nan 8.150 nan 0.000 0.453 158 Q N -0.040 119.796 119.800 0.060 0.000 2.061 158 Q HA -0.149 4.186 4.340 -0.008 0.000 0.204 158 Q C 0.156 176.237 176.000 0.136 0.000 0.984 158 Q CA 2.344 58.181 55.803 0.057 0.000 0.846 158 Q CB 0.065 28.802 28.738 -0.002 0.000 0.902 158 Q HN 0.940 nan 8.270 nan 0.000 0.421 159 D N -3.423 117.069 120.400 0.154 0.000 2.992 159 D HA 0.008 4.643 4.640 -0.008 0.000 0.349 159 D C 0.083 176.454 176.300 0.119 0.000 1.393 159 D CA -0.319 53.831 54.000 0.251 0.000 0.887 159 D CB -0.066 40.910 40.800 0.295 0.000 1.447 159 D HN -0.123 nan 8.370 nan 0.000 0.524 160 E N -0.335 119.915 120.200 0.085 0.000 2.160 160 E HA -0.127 4.218 4.350 -0.008 0.000 0.195 160 E C 1.379 177.945 176.600 -0.056 0.000 0.991 160 E CA 1.839 58.150 56.400 -0.148 0.000 0.810 160 E CB -0.377 29.280 29.700 -0.073 0.000 0.742 160 E HN 0.527 nan 8.360 nan 0.000 0.466 161 N N -0.327 118.401 118.700 0.048 0.000 2.467 161 N HA -0.070 4.665 4.740 -0.008 0.000 0.184 161 N C 0.956 176.611 175.510 0.242 0.000 1.106 161 N CA 1.429 54.552 53.050 0.121 0.000 0.892 161 N CB -0.204 38.346 38.487 0.105 0.000 0.969 161 N HN 0.216 nan 8.380 nan 0.000 0.454 162 T N -3.440 111.174 114.554 0.100 0.000 3.040 162 T HA 0.354 4.699 4.350 -0.008 0.000 0.266 162 T C 1.652 176.230 174.700 -0.204 0.000 1.005 162 T CA -0.407 61.654 62.100 -0.065 0.000 0.906 162 T CB -0.413 68.398 68.868 -0.096 0.000 1.082 162 T HN 0.033 nan 8.240 nan 0.000 0.531 163 I N 1.755 122.267 120.570 -0.097 0.000 2.145 163 I HA -0.194 3.971 4.170 -0.008 0.000 0.244 163 I C 2.808 178.862 176.117 -0.104 0.000 1.075 163 I CA 1.989 63.201 61.300 -0.148 0.000 1.332 163 I CB -0.430 37.362 38.000 -0.347 0.000 1.033 163 I HN 0.549 nan 8.210 nan 0.000 0.410 164 W N 2.352 123.593 121.300 -0.098 0.000 2.321 164 W HA -0.188 4.467 4.660 -0.008 0.000 0.285 164 W C 1.455 177.967 176.519 -0.013 0.000 1.213 164 W CA 1.217 58.526 57.345 -0.059 0.000 1.205 164 W CB -2.077 27.350 29.460 -0.056 0.000 1.134 164 W HN 0.215 nan 8.180 nan 0.000 0.549 168 P HA -0.121 nan 4.420 nan 0.000 0.216 168 P C 1.145 178.520 177.300 0.124 0.000 1.150 168 P CA 1.519 64.684 63.100 0.108 0.000 0.837 168 P CB 0.059 31.819 31.700 0.101 0.000 0.786 169 K N -0.621 119.869 120.400 0.151 0.000 2.155 169 K HA -0.016 4.299 4.320 -0.008 0.000 0.203 169 K C 1.998 178.746 176.600 0.247 0.000 1.052 169 K CA 0.900 57.313 56.287 0.210 0.000 0.948 169 K CB -1.012 31.637 32.500 0.249 0.000 0.728 169 K HN 0.105 nan 8.250 nan 0.000 0.448 170 V N 1.667 121.704 119.914 0.204 0.000 2.307 170 V HA -0.209 3.906 4.120 -0.008 0.000 0.245 170 V C 2.332 178.452 176.094 0.043 0.000 1.045 170 V CA 1.396 63.705 62.300 0.015 0.000 1.024 170 V CB -0.342 31.540 31.823 0.098 0.000 0.651 170 V HN 0.155 nan 8.190 nan 0.000 0.449 171 I N -0.042 120.604 120.570 0.127 0.000 2.179 171 I HA -0.243 3.922 4.170 -0.008 0.000 0.242 171 I C 2.586 178.760 176.117 0.096 0.000 1.088 171 I CA 1.674 63.060 61.300 0.142 0.000 1.357 171 I CB -0.303 37.782 38.000 0.141 0.000 1.051 171 I HN 0.313 nan 8.210 nan 0.000 0.409 172 E N 1.169 121.425 120.200 0.093 0.000 2.085 172 E HA -0.242 4.103 4.350 -0.008 0.000 0.194 172 E C 2.133 178.773 176.600 0.065 0.000 0.994 172 E CA 1.762 58.210 56.400 0.081 0.000 0.801 172 E CB -0.213 29.542 29.700 0.092 0.000 0.743 172 E HN 0.455 nan 8.360 nan 0.000 0.453 173 A N -0.239 122.617 122.820 0.059 0.000 2.015 173 A HA -0.058 4.258 4.320 -0.008 0.000 0.219 173 A C 2.076 179.648 177.584 -0.020 0.000 1.163 173 A CA 1.042 53.095 52.037 0.027 0.000 0.646 173 A CB -0.346 18.647 19.000 -0.011 0.000 0.806 173 A HN 0.328 nan 8.150 nan 0.000 0.448 174 L N -1.369 119.839 121.223 -0.025 0.000 2.567 174 L HA 0.088 4.423 4.340 -0.008 0.000 0.225 174 L C 0.734 177.604 176.870 0.000 0.000 1.119 174 L CA 0.503 55.323 54.840 -0.033 0.000 0.871 174 L CB -0.205 41.825 42.059 -0.047 0.000 1.036 174 L HN 0.644 nan 8.230 nan 0.000 0.459 175 K N 0.000 120.414 120.400 0.023 0.000 2.780 175 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 175 K CA 0.000 56.304 56.287 0.028 0.000 0.838 175 K CB 0.000 32.511 32.500 0.018 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543