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 3cx5_1_D DATA FIRST_RESID 62 DATA SEQUENCE MTAAEHGLHA PAYAWSHNGP FETFDHASIR RGYQVYREVC AACHSLDRVA DATA SEQUENCE WRTLVGVSHT NEEVRNMAEE FEYDDEPDEQ GNPKKRPGKL SDYIPGPYPN DATA SEQUENCE EQAARAANQG ALPPDLSLIV KARHGGCDYI FSLLTGYPDE PPAGVALPPG DATA SEQUENCE SNYNPYFPGG SIAMARVLFD DMVEYEDGTP ATTSQMAKDV TTFLNWCAEP DATA SEQUENCE EHDERKRLGL KTVIILSSLY LLSIWVKKFK WAGIKTRKFV FNPPKPRK 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.313 176.300 0.022 0.000 1.140 62 M CA 0.000 55.313 55.300 0.021 0.000 0.988 62 M CB 0.000 32.626 32.600 0.043 0.000 1.302 63 T N 1.471 116.042 114.554 0.028 0.000 2.766 63 T HA 0.572 4.922 4.350 0.000 0.000 0.295 63 T C 1.108 175.837 174.700 0.049 0.000 1.024 63 T CA 0.085 62.202 62.100 0.028 0.000 1.018 63 T CB 1.141 70.027 68.868 0.030 0.000 1.002 63 T HN 0.840 nan 8.240 nan 0.000 0.532 64 A N 1.227 124.071 122.820 0.039 0.000 1.902 64 A HA 0.180 4.501 4.320 0.000 0.000 0.217 64 A C 2.692 180.329 177.584 0.087 0.000 1.181 64 A CA 1.838 53.908 52.037 0.054 0.000 0.623 64 A CB -1.580 17.441 19.000 0.034 0.000 0.818 64 A HN 1.258 nan 8.150 nan 0.000 0.443 65 A N -0.197 122.667 122.820 0.073 0.000 1.902 65 A HA -0.191 4.129 4.320 0.000 0.000 0.217 65 A C 1.920 179.537 177.584 0.054 0.000 1.181 65 A CA 1.760 53.844 52.037 0.078 0.000 0.623 65 A CB -0.562 18.493 19.000 0.092 0.000 0.818 65 A HN 0.633 nan 8.150 nan 0.000 0.443 66 E N -1.574 118.655 120.200 0.049 0.000 2.106 66 E HA -0.196 4.154 4.350 0.000 0.000 0.192 66 E C 2.067 178.668 176.600 0.001 0.000 0.984 66 E CA 1.050 57.460 56.400 0.016 0.000 0.806 66 E CB -0.250 29.462 29.700 0.019 0.000 0.750 66 E HN 0.791 nan 8.360 nan 0.000 0.458 67 H N 0.124 119.173 119.070 -0.034 0.000 2.372 67 H HA 0.028 4.584 4.556 0.000 0.000 0.301 67 H C 0.699 176.010 175.328 -0.028 0.000 1.065 67 H CA 1.643 57.670 56.048 -0.036 0.000 1.364 67 H CB 0.312 30.068 29.762 -0.011 0.000 1.406 67 H HN 0.176 nan 8.280 nan 0.000 0.521 68 G N 0.615 109.487 108.800 0.119 0.000 2.697 68 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 68 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 68 G C -0.762 174.259 174.900 0.201 0.000 1.179 68 G CA -0.127 45.022 45.100 0.082 0.000 0.765 68 G HN 0.398 nan 8.290 nan 0.000 0.649 69 L N 3.021 124.289 121.223 0.075 0.000 2.455 69 L HA 0.182 4.522 4.340 0.000 0.000 0.272 69 L C 1.447 178.478 176.870 0.268 0.000 1.174 69 L CA -0.637 54.233 54.840 0.049 0.000 0.869 69 L CB 0.529 42.387 42.059 -0.336 0.000 1.130 69 L HN 0.839 nan 8.230 nan 0.000 0.474 70 H N 4.594 123.801 119.070 0.227 0.000 3.034 70 H HA 0.067 4.623 4.556 0.000 0.000 0.324 70 H C -0.453 175.109 175.328 0.390 0.000 1.015 70 H CA -0.059 56.166 56.048 0.295 0.000 1.429 70 H CB 1.047 30.928 29.762 0.198 0.000 1.429 70 H HN 0.735 nan 8.280 nan 0.000 0.585 71 A N 8.370 131.089 122.820 -0.168 0.000 2.354 71 A HA 0.291 4.612 4.320 0.000 0.000 0.281 71 A C -2.106 175.322 177.584 -0.259 0.000 1.174 71 A CA -1.416 50.607 52.037 -0.023 0.000 0.828 71 A CB 0.118 19.162 19.000 0.073 0.000 1.099 71 A HN 0.627 nan 8.150 nan 0.000 0.516 72 P HA 0.276 nan 4.420 nan 0.000 0.272 72 P C -0.363 176.873 177.300 -0.107 0.000 1.240 72 P CA -0.131 62.950 63.100 -0.033 0.000 0.791 72 P CB 0.916 32.554 31.700 -0.103 0.000 0.978 73 A N 2.170 124.922 122.820 -0.113 0.000 2.316 73 A HA 0.397 4.717 4.320 0.000 0.000 0.311 73 A C -0.532 176.905 177.584 -0.245 0.000 1.339 73 A CA -0.376 51.624 52.037 -0.060 0.000 0.960 73 A CB -0.762 18.251 19.000 0.021 0.000 1.152 73 A HN 0.403 nan 8.150 nan 0.000 0.547 74 Y N 1.109 121.350 120.300 -0.098 0.000 2.326 74 Y HA 0.404 4.955 4.550 0.000 0.000 0.324 74 Y C 1.167 176.814 175.900 -0.422 0.000 1.291 74 Y CA 0.166 58.024 58.100 -0.404 0.000 1.348 74 Y CB 1.302 39.237 38.460 -0.875 0.000 1.294 74 Y HN 0.692 nan 8.280 nan 0.000 0.525 75 A N 2.293 124.939 122.820 -0.289 0.000 3.118 75 A HA 0.174 4.494 4.320 0.000 0.000 0.256 75 A C -1.087 176.339 177.584 -0.264 0.000 1.667 75 A CA -0.629 51.283 52.037 -0.208 0.000 1.338 75 A CB -1.449 17.470 19.000 -0.135 0.000 1.127 75 A HN 0.720 nan 8.150 nan 0.000 0.634 76 W N 0.677 121.884 121.300 -0.154 0.000 2.295 76 W HA 0.101 4.762 4.660 0.001 0.000 0.335 76 W C 1.509 177.862 176.519 -0.275 0.000 1.351 76 W CA 0.603 57.762 57.345 -0.309 0.000 1.273 76 W CB 0.416 29.523 29.460 -0.589 0.000 1.214 76 W HN 0.701 nan 8.180 nan 0.000 0.563 77 S N 0.736 116.459 115.700 0.038 0.000 2.547 77 S HA -0.238 4.232 4.470 0.000 0.000 0.235 77 S C 1.047 175.738 174.600 0.151 0.000 0.980 77 S CA 1.311 59.564 58.200 0.089 0.000 0.941 77 S CB -0.715 62.561 63.200 0.127 0.000 0.763 77 S HN 0.730 nan 8.310 nan 0.000 0.532 78 H N -0.588 118.631 119.070 0.248 0.000 2.551 78 H HA 0.432 4.988 4.556 0.000 0.000 0.271 78 H C 0.202 175.625 175.328 0.159 0.000 0.984 78 H CA -0.666 55.490 56.048 0.180 0.000 1.164 78 H CB -0.782 29.029 29.762 0.083 0.000 1.437 78 H HN 0.350 nan 8.280 nan 0.000 0.550 79 N N 1.171 119.897 118.700 0.043 0.000 2.513 79 N HA 0.374 5.114 4.740 0.000 0.000 0.268 79 N C -0.228 175.314 175.510 0.054 0.000 1.180 79 N CA 0.532 53.626 53.050 0.073 0.000 0.948 79 N CB 0.759 39.288 38.487 0.070 0.000 1.083 79 N HN 0.665 nan 8.380 nan 0.000 0.455 80 G N 2.390 111.198 108.800 0.013 0.000 2.841 80 G HA2 -0.113 3.848 3.960 0.000 0.000 0.684 80 G HA3 -0.113 3.848 3.960 0.000 0.000 0.684 80 G C -2.098 172.717 174.900 -0.141 0.000 1.273 80 G CA -0.985 44.080 45.100 -0.059 0.000 0.811 80 G HN 0.364 nan 8.290 nan 0.000 0.631 81 P HA -0.074 nan 4.420 nan 0.000 0.218 81 P C 1.222 178.273 177.300 -0.415 0.000 1.148 81 P CA 1.382 64.193 63.100 -0.480 0.000 0.822 81 P CB -0.033 31.204 31.700 -0.771 0.000 0.784 82 F N -0.536 119.409 119.950 -0.008 0.000 2.664 82 F HA 0.197 4.724 4.527 0.000 0.000 0.303 82 F C 0.947 176.755 175.800 0.012 0.000 1.092 82 F CA -0.448 57.549 58.000 -0.005 0.000 1.305 82 F CB 0.004 39.007 39.000 0.005 0.000 1.054 82 F HN -0.233 nan 8.300 nan 0.000 0.565 83 E N 1.501 121.780 120.200 0.132 0.000 2.197 83 E HA 0.225 4.576 4.350 0.000 0.000 0.281 83 E C 0.329 177.028 176.600 0.164 0.000 0.995 83 E CA -0.240 56.251 56.400 0.152 0.000 0.808 83 E CB 1.383 31.177 29.700 0.156 0.000 1.093 83 E HN 0.092 nan 8.360 nan 0.000 0.394 84 T N -0.680 113.989 114.554 0.191 0.000 2.862 84 T HA 0.507 4.857 4.350 0.000 0.000 0.276 84 T C 0.492 175.364 174.700 0.286 0.000 0.974 84 T CA -0.632 61.607 62.100 0.232 0.000 0.966 84 T CB 0.402 69.420 68.868 0.251 0.000 1.072 84 T HN 0.255 nan 8.240 nan 0.000 0.538 85 F N 0.691 120.805 119.950 0.272 0.000 2.444 85 F HA 0.220 4.747 4.527 0.000 0.000 0.331 85 F C 1.346 177.228 175.800 0.137 0.000 1.167 85 F CA -0.650 57.384 58.000 0.056 0.000 1.262 85 F CB 0.569 39.415 39.000 -0.257 0.000 1.196 85 F HN 0.588 nan 8.300 nan 0.000 0.583 86 D N 1.774 122.377 120.400 0.338 0.000 2.365 86 D HA 0.029 4.670 4.640 0.000 0.000 0.237 86 D C 0.956 177.321 176.300 0.110 0.000 1.190 86 D CA 0.070 54.209 54.000 0.231 0.000 0.867 86 D CB 0.191 41.102 40.800 0.185 0.000 1.050 86 D HN 0.520 nan 8.370 nan 0.000 0.491 87 H N 2.513 121.622 119.070 0.064 0.000 2.491 87 H HA -0.071 4.485 4.556 0.000 0.000 0.290 87 H C 1.511 176.793 175.328 -0.077 0.000 1.050 87 H CA 0.981 57.012 56.048 -0.028 0.000 1.309 87 H CB 0.543 30.282 29.762 -0.039 0.000 1.392 87 H HN 0.524 nan 8.280 nan 0.000 0.554 88 A N 0.244 123.088 122.820 0.041 0.000 1.968 88 A HA -0.114 4.206 4.320 0.000 0.000 0.217 88 A C 2.596 180.131 177.584 -0.082 0.000 1.169 88 A CA 1.341 53.355 52.037 -0.039 0.000 0.638 88 A CB -0.332 18.650 19.000 -0.030 0.000 0.812 88 A HN 0.296 nan 8.150 nan 0.000 0.446 89 S N -0.494 115.181 115.700 -0.042 0.000 2.387 89 S HA -0.035 4.436 4.470 0.000 0.000 0.226 89 S C 1.867 176.443 174.600 -0.039 0.000 1.026 89 S CA 1.008 59.186 58.200 -0.036 0.000 0.972 89 S CB -0.476 62.752 63.200 0.047 0.000 0.814 89 S HN 0.495 nan 8.310 nan 0.000 0.477 90 I N 1.199 121.717 120.570 -0.086 0.000 2.179 90 I HA -0.174 3.996 4.170 0.000 0.000 0.242 90 I C 2.777 178.881 176.117 -0.022 0.000 1.088 90 I CA 1.395 62.653 61.300 -0.071 0.000 1.357 90 I CB -0.358 37.449 38.000 -0.322 0.000 1.051 90 I HN 0.309 nan 8.210 nan 0.000 0.409 91 R N 1.188 121.612 120.500 -0.127 0.000 2.083 91 R HA -0.175 4.165 4.340 0.000 0.000 0.237 91 R C 2.479 178.729 176.300 -0.083 0.000 1.137 91 R CA 1.612 57.604 56.100 -0.179 0.000 0.951 91 R CB -0.126 30.009 30.300 -0.274 0.000 0.851 91 R HN 0.251 nan 8.270 nan 0.000 0.434 92 R N -0.726 119.692 120.500 -0.136 0.000 2.092 92 R HA -0.045 4.295 4.340 0.000 0.000 0.231 92 R C 2.357 178.662 176.300 0.010 0.000 1.119 92 R CA 1.166 57.164 56.100 -0.171 0.000 0.970 92 R CB -0.403 29.533 30.300 -0.606 0.000 0.864 92 R HN 0.417 nan 8.270 nan 0.000 0.440 93 G N 0.177 108.972 108.800 -0.008 0.000 2.422 93 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 93 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 93 G C 1.228 175.948 174.900 -0.299 0.000 1.146 93 G CA 0.591 45.705 45.100 0.023 0.000 0.769 93 G HN 0.361 nan 8.290 nan 0.000 0.547 94 Y N 0.940 120.827 120.300 -0.689 0.000 2.181 94 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 94 Y C 2.916 178.665 175.900 -0.251 0.000 1.146 94 Y CA 2.293 59.815 58.100 -0.964 0.000 1.164 94 Y CB -0.292 37.861 38.460 -0.511 0.000 0.982 94 Y HN 0.343 nan 8.280 nan 0.000 0.515 95 Q N -0.399 119.380 119.800 -0.034 0.000 2.084 95 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 95 Q C 2.074 178.035 176.000 -0.064 0.000 0.978 95 Q CA 2.331 58.148 55.803 0.023 0.000 0.844 95 Q CB -0.227 28.631 28.738 0.201 0.000 0.898 95 Q HN 0.442 nan 8.270 nan 0.000 0.426 96 V N 0.421 120.330 119.914 -0.009 0.000 2.358 96 V HA -0.254 3.866 4.120 0.000 0.000 0.246 96 V C 2.031 178.063 176.094 -0.104 0.000 1.047 96 V CA 1.967 64.255 62.300 -0.020 0.000 1.035 96 V CB -0.930 30.932 31.823 0.064 0.000 0.658 96 V HN 0.511 nan 8.190 nan 0.000 0.452 97 Y N 1.860 122.019 120.300 -0.235 0.000 2.097 97 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 97 Y C 2.716 178.472 175.900 -0.240 0.000 1.152 97 Y CA 2.441 60.410 58.100 -0.219 0.000 1.136 97 Y CB -0.324 37.973 38.460 -0.272 0.000 0.975 97 Y HN 0.146 nan 8.280 nan 0.000 0.498 98 R N 0.909 121.049 120.500 -0.601 0.000 2.073 98 R HA -0.130 4.210 4.340 0.000 0.000 0.234 98 R C 1.961 178.082 176.300 -0.297 0.000 1.134 98 R CA 2.372 58.181 56.100 -0.485 0.000 0.952 98 R CB -0.589 29.507 30.300 -0.341 0.000 0.850 98 R HN 0.570 nan 8.270 nan 0.000 0.433 99 E N -0.971 119.104 120.200 -0.209 0.000 2.371 99 E HA -0.008 4.342 4.350 0.000 0.000 0.194 99 E C 1.191 177.712 176.600 -0.132 0.000 1.012 99 E CA 0.935 57.256 56.400 -0.131 0.000 0.860 99 E CB 0.505 30.155 29.700 -0.084 0.000 0.811 99 E HN 0.206 nan 8.360 nan 0.000 0.502 100 V N -0.787 119.025 119.914 -0.170 0.000 3.278 100 V HA -0.103 4.017 4.120 0.000 0.000 0.215 100 V C 2.125 178.137 176.094 -0.136 0.000 1.287 100 V CA 0.324 62.551 62.300 -0.122 0.000 1.302 100 V CB -0.193 31.580 31.823 -0.084 0.000 1.228 100 V HN 0.312 nan 8.190 nan 0.000 0.523 101 C N 1.869 121.062 119.300 -0.179 0.000 2.429 101 C HA 0.027 4.488 4.460 0.000 0.000 0.277 101 C C 3.068 177.945 174.990 -0.189 0.000 1.262 101 C CA 0.785 59.742 59.018 -0.102 0.000 1.733 101 C CB -1.379 26.353 27.740 -0.012 0.000 2.010 101 C HN 0.616 nan 8.230 nan 0.000 0.483 102 A N 0.842 123.290 122.820 -0.619 0.000 2.139 102 A HA 0.060 4.380 4.320 0.000 0.000 0.221 102 A C 2.290 179.736 177.584 -0.231 0.000 1.159 102 A CA 1.846 53.560 52.037 -0.538 0.000 0.662 102 A CB -0.625 17.963 19.000 -0.686 0.000 0.796 102 A HN 0.639 nan 8.150 nan 0.000 0.463 103 A N -1.920 120.794 122.820 -0.178 0.000 2.015 103 A HA -0.037 4.283 4.320 0.000 0.000 0.219 103 A C 1.872 179.356 177.584 -0.166 0.000 1.163 103 A CA 1.680 53.629 52.037 -0.147 0.000 0.646 103 A CB -0.583 18.367 19.000 -0.083 0.000 0.806 103 A HN 0.658 nan 8.150 nan 0.000 0.448 104 C N -2.220 117.032 119.300 -0.080 0.000 3.730 104 C HA 0.336 4.796 4.460 0.000 0.000 0.397 104 C C 0.403 175.351 174.990 -0.070 0.000 1.468 104 C CA -0.690 58.320 59.018 -0.014 0.000 1.931 104 C CB -0.614 27.103 27.740 -0.038 0.000 2.773 104 C HN 0.532 nan 8.230 nan 0.000 0.692 105 H N 1.626 120.733 119.070 0.060 0.000 2.489 105 H HA 0.430 4.986 4.556 0.000 0.000 0.343 105 H C -0.123 175.308 175.328 0.172 0.000 1.086 105 H CA 0.320 56.451 56.048 0.138 0.000 1.198 105 H CB 1.981 31.853 29.762 0.183 0.000 1.490 105 H HN 0.345 nan 8.280 nan 0.000 0.504 106 S N 2.225 118.082 115.700 0.261 0.000 2.672 106 S HA 0.376 4.846 4.470 0.000 0.000 0.276 106 S C 0.088 174.778 174.600 0.150 0.000 1.207 106 S CA -0.837 57.471 58.200 0.179 0.000 1.002 106 S CB 1.599 64.859 63.200 0.099 0.000 0.998 106 S HN 0.404 nan 8.310 nan 0.000 0.542 107 L N 1.347 122.597 121.223 0.045 0.000 2.861 107 L HA 0.397 4.737 4.340 0.000 0.000 0.290 107 L C 0.125 176.949 176.870 -0.078 0.000 1.346 107 L CA 0.003 54.789 54.840 -0.091 0.000 0.779 107 L CB 0.380 42.266 42.059 -0.289 0.000 1.143 107 L HN 0.707 nan 8.230 nan 0.000 0.548 108 D N 0.105 120.480 120.400 -0.042 0.000 2.271 108 D HA -0.152 4.488 4.640 0.000 0.000 0.207 108 D C 1.387 177.647 176.300 -0.066 0.000 0.983 108 D CA 1.128 55.098 54.000 -0.049 0.000 0.878 108 D CB 0.273 41.035 40.800 -0.063 0.000 0.920 108 D HN 0.483 nan 8.370 nan 0.000 0.479 109 R N 0.012 120.475 120.500 -0.062 0.000 2.317 109 R HA 0.152 4.492 4.340 0.000 0.000 0.208 109 R C 0.021 176.375 176.300 0.091 0.000 0.914 109 R CA -0.007 56.071 56.100 -0.038 0.000 1.060 109 R CB 0.991 31.233 30.300 -0.096 0.000 1.015 109 R HN -0.025 nan 8.270 nan 0.000 0.498 110 V N 1.882 121.829 119.914 0.054 0.000 2.333 110 V HA 0.373 4.493 4.120 0.000 0.000 0.274 110 V C 0.259 176.291 176.094 -0.104 0.000 1.028 110 V CA -0.903 61.374 62.300 -0.039 0.000 0.851 110 V CB 1.178 32.926 31.823 -0.124 0.000 1.000 110 V HN 0.176 nan 8.190 nan 0.000 0.456 111 A N 3.980 126.652 122.820 -0.246 0.000 2.354 111 A HA 0.411 4.732 4.320 0.000 0.000 0.269 111 A C 0.571 178.024 177.584 -0.218 0.000 1.109 111 A CA -0.351 51.348 52.037 -0.564 0.000 0.800 111 A CB 0.207 18.763 19.000 -0.740 0.000 1.045 111 A HN 0.935 nan 8.150 nan 0.000 0.489 112 W N 1.233 122.450 121.300 -0.139 0.000 2.304 112 W HA -0.324 4.336 4.660 0.000 0.000 0.315 112 W C 2.514 179.008 176.519 -0.041 0.000 1.233 112 W CA 1.992 59.304 57.345 -0.055 0.000 1.261 112 W CB -0.118 29.306 29.460 -0.060 0.000 1.150 112 W HN 0.872 nan 8.180 nan 0.000 0.494 113 R N 0.015 120.612 120.500 0.162 0.000 2.139 113 R HA -0.185 4.155 4.340 0.000 0.000 0.243 113 R C 1.833 178.205 176.300 0.120 0.000 1.145 113 R CA 1.952 58.110 56.100 0.097 0.000 0.976 113 R CB -1.958 28.361 30.300 0.031 0.000 0.866 113 R HN 0.271 nan 8.270 nan 0.000 0.449 114 T N -0.810 113.833 114.554 0.147 0.000 2.962 114 T HA 0.014 4.364 4.350 0.000 0.000 0.270 114 T C 1.677 176.595 174.700 0.363 0.000 1.088 114 T CA 0.598 62.858 62.100 0.266 0.000 1.127 114 T CB -0.064 68.963 68.868 0.265 0.000 0.883 114 T HN 0.058 nan 8.240 nan 0.000 0.493 115 L N 1.266 122.638 121.223 0.249 0.000 2.217 115 L HA 0.231 4.571 4.340 0.000 0.000 0.211 115 L C 1.048 177.961 176.870 0.071 0.000 1.107 115 L CA 0.334 55.228 54.840 0.090 0.000 0.783 115 L CB -0.669 41.435 42.059 0.075 0.000 0.919 115 L HN 0.161 nan 8.230 nan 0.000 0.442 116 V N 1.038 121.011 119.914 0.099 0.000 2.493 116 V HA 0.298 4.418 4.120 0.000 0.000 0.292 116 V C 1.495 177.626 176.094 0.062 0.000 1.016 116 V CA 0.783 63.126 62.300 0.073 0.000 1.097 116 V CB -0.181 31.679 31.823 0.063 0.000 0.947 116 V HN 0.660 nan 8.190 nan 0.000 0.479 117 G N 3.541 112.363 108.800 0.036 0.000 2.162 117 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 117 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 117 G C 0.389 175.296 174.900 0.013 0.000 0.976 117 G CA 0.383 45.494 45.100 0.019 0.000 0.655 117 G HN 0.675 nan 8.290 nan 0.000 0.533 118 V N -0.079 119.837 119.914 0.003 0.000 2.948 118 V HA 0.244 4.364 4.120 0.000 0.000 0.234 118 V C 2.159 178.233 176.094 -0.033 0.000 1.205 118 V CA 2.401 64.702 62.300 0.001 0.000 1.234 118 V CB 0.732 32.432 31.823 -0.205 0.000 1.020 118 V HN 0.974 nan 8.190 nan 0.000 0.491 119 S N -1.797 113.805 115.700 -0.163 0.000 2.679 119 S HA 0.341 4.811 4.470 0.000 0.000 0.258 119 S C 0.208 174.500 174.600 -0.514 0.000 1.068 119 S CA -0.230 57.797 58.200 -0.288 0.000 1.115 119 S CB 0.354 63.369 63.200 -0.308 0.000 1.078 119 S HN 0.618 nan 8.310 nan 0.000 0.603 120 H N 1.147 120.155 119.070 -0.104 0.000 2.966 120 H HA 0.631 5.187 4.556 0.000 0.000 0.330 120 H C -0.344 174.954 175.328 -0.051 0.000 1.292 120 H CA -0.303 55.698 56.048 -0.079 0.000 1.127 120 H CB 1.165 30.864 29.762 -0.105 0.000 1.863 120 H HN 0.228 nan 8.280 nan 0.000 0.543 121 T N -1.972 112.644 114.554 0.103 0.000 2.881 121 T HA 0.079 4.430 4.350 0.000 0.000 0.278 121 T C 1.229 175.951 174.700 0.036 0.000 0.982 121 T CA -0.717 61.410 62.100 0.045 0.000 0.989 121 T CB 1.085 69.968 68.868 0.024 0.000 1.058 121 T HN 0.704 nan 8.240 nan 0.000 0.529 122 N N 0.598 119.308 118.700 0.017 0.000 2.104 122 N HA -0.186 4.554 4.740 0.000 0.000 0.190 122 N C 1.398 176.899 175.510 -0.015 0.000 1.024 122 N CA 1.789 54.842 53.050 0.004 0.000 0.853 122 N CB -0.209 38.279 38.487 0.002 0.000 1.008 122 N HN 0.677 nan 8.380 nan 0.000 0.424 123 E N 1.032 121.224 120.200 -0.013 0.000 2.051 123 E HA -0.135 4.216 4.350 0.000 0.000 0.192 123 E C 1.957 178.536 176.600 -0.036 0.000 0.991 123 E CA 1.240 57.626 56.400 -0.024 0.000 0.799 123 E CB -0.310 29.382 29.700 -0.014 0.000 0.748 123 E HN 0.531 nan 8.360 nan 0.000 0.449 124 E N 0.095 120.285 120.200 -0.017 0.000 2.077 124 E HA -0.145 4.205 4.350 0.000 0.000 0.193 124 E C 2.097 178.632 176.600 -0.108 0.000 0.989 124 E CA 1.304 57.689 56.400 -0.026 0.000 0.800 124 E CB -0.049 29.685 29.700 0.057 0.000 0.746 124 E HN 0.068 nan 8.360 nan 0.000 0.452 125 V N 1.194 121.042 119.914 -0.109 0.000 2.427 125 V HA -0.239 3.882 4.120 0.000 0.000 0.248 125 V C 2.415 178.366 176.094 -0.237 0.000 1.051 125 V CA 1.818 64.019 62.300 -0.166 0.000 1.048 125 V CB -0.512 31.284 31.823 -0.045 0.000 0.666 125 V HN 0.203 nan 8.190 nan 0.000 0.456 126 R N 0.649 121.052 120.500 -0.161 0.000 2.081 126 R HA -0.189 4.151 4.340 0.000 0.000 0.235 126 R C 2.082 178.261 176.300 -0.202 0.000 1.131 126 R CA 2.283 58.278 56.100 -0.175 0.000 0.960 126 R CB -0.364 29.875 30.300 -0.102 0.000 0.856 126 R HN 0.670 nan 8.270 nan 0.000 0.436 127 N N -0.351 118.253 118.700 -0.159 0.000 2.188 127 N HA -0.131 4.610 4.740 0.000 0.000 0.184 127 N C 1.837 177.236 175.510 -0.186 0.000 1.018 127 N CA 1.482 54.450 53.050 -0.138 0.000 0.858 127 N CB -0.035 38.399 38.487 -0.088 0.000 0.989 127 N HN 0.244 nan 8.380 nan 0.000 0.426 128 M N 0.518 119.963 119.600 -0.258 0.000 2.132 128 M HA -0.045 4.435 4.480 0.000 0.000 0.263 128 M C 2.420 178.403 176.300 -0.529 0.000 1.065 128 M CA 1.031 56.153 55.300 -0.297 0.000 1.122 128 M CB -0.238 32.191 32.600 -0.285 0.000 1.365 128 M HN 0.227 nan 8.290 nan 0.000 0.411 129 A N 0.520 122.791 122.820 -0.915 0.000 1.902 129 A HA -0.166 4.154 4.320 0.000 0.000 0.217 129 A C 1.824 179.273 177.584 -0.225 0.000 1.181 129 A CA 1.613 53.023 52.037 -1.045 0.000 0.623 129 A CB -0.713 17.630 19.000 -1.096 0.000 0.818 129 A HN 0.538 nan 8.150 nan 0.000 0.443 130 E N -0.093 119.995 120.200 -0.187 0.000 2.472 130 E HA -0.136 4.214 4.350 0.000 0.000 0.200 130 E C 1.419 177.992 176.600 -0.046 0.000 1.046 130 E CA 0.730 57.093 56.400 -0.062 0.000 0.871 130 E CB -0.096 29.556 29.700 -0.080 0.000 0.806 130 E HN 0.720 nan 8.360 nan 0.000 0.533 131 E N -0.269 119.866 120.200 -0.109 0.000 2.427 131 E HA -0.021 4.329 4.350 0.000 0.000 0.196 131 E C -0.177 176.196 176.600 -0.378 0.000 1.028 131 E CA 0.300 56.543 56.400 -0.262 0.000 0.864 131 E CB 0.213 29.682 29.700 -0.385 0.000 0.813 131 E HN 0.111 nan 8.360 nan 0.000 0.514 132 F N 0.797 120.780 119.950 0.055 0.000 2.523 132 F HA 0.318 4.846 4.527 0.000 0.000 0.329 132 F C 0.547 176.393 175.800 0.077 0.000 1.061 132 F CA -0.948 57.088 58.000 0.060 0.000 0.967 132 F CB 1.374 40.440 39.000 0.110 0.000 1.218 132 F HN -0.301 nan 8.300 nan 0.000 0.480 133 E N 0.975 121.273 120.200 0.163 0.000 2.191 133 E HA 0.408 4.759 4.350 0.000 0.000 0.274 133 E C -1.646 174.959 176.600 0.008 0.000 0.948 133 E CA -0.684 55.798 56.400 0.136 0.000 0.802 133 E CB 1.942 31.688 29.700 0.077 0.000 1.137 133 E HN 0.492 nan 8.360 nan 0.000 0.397 134 Y N 0.362 120.738 120.300 0.127 0.000 2.570 134 Y HA 0.184 4.734 4.550 0.000 0.000 0.345 134 Y C -0.053 175.898 175.900 0.085 0.000 1.014 134 Y CA -1.232 56.938 58.100 0.116 0.000 1.063 134 Y CB 1.415 39.952 38.460 0.128 0.000 1.272 134 Y HN 0.383 nan 8.280 nan 0.000 0.477 135 D N 1.643 122.187 120.400 0.239 0.000 2.425 135 D HA 0.047 4.687 4.640 0.000 0.000 0.247 135 D C -0.617 175.767 176.300 0.141 0.000 1.147 135 D CA 0.570 54.660 54.000 0.150 0.000 0.879 135 D CB 0.879 41.750 40.800 0.118 0.000 1.179 135 D HN 0.462 nan 8.370 nan 0.000 0.456 136 D N 0.578 121.039 120.400 0.101 0.000 2.506 136 D HA 0.191 4.832 4.640 0.000 0.000 0.254 136 D C -0.487 175.849 176.300 0.060 0.000 1.089 136 D CA -0.580 53.467 54.000 0.078 0.000 1.050 136 D CB 1.143 41.984 40.800 0.068 0.000 1.221 136 D HN 0.155 nan 8.370 nan 0.000 0.589 137 E N 1.056 121.284 120.200 0.047 0.000 2.392 137 E HA 0.206 4.556 4.350 0.000 0.000 0.264 137 E C -1.783 174.837 176.600 0.035 0.000 1.024 137 E CA -1.195 55.227 56.400 0.038 0.000 0.903 137 E CB 0.497 30.215 29.700 0.031 0.000 0.963 137 E HN 0.280 nan 8.360 nan 0.000 0.432 138 P HA -0.069 nan 4.420 nan 0.000 0.269 138 P C -0.615 176.699 177.300 0.023 0.000 1.215 138 P CA -0.256 62.861 63.100 0.027 0.000 0.780 138 P CB 0.530 32.245 31.700 0.025 0.000 0.898 139 D N 1.122 121.535 120.400 0.022 0.000 2.346 139 D HA -0.050 4.590 4.640 0.000 0.000 0.249 139 D C 1.024 177.333 176.300 0.016 0.000 1.308 139 D CA -0.069 53.942 54.000 0.018 0.000 0.987 139 D CB 0.067 40.877 40.800 0.017 0.000 1.114 139 D HN 0.258 nan 8.370 nan 0.000 0.529 140 E N -0.874 119.334 120.200 0.014 0.000 2.333 140 E HA -0.167 4.184 4.350 0.000 0.000 0.198 140 E C 1.611 178.217 176.600 0.011 0.000 1.007 140 E CA 0.989 57.396 56.400 0.012 0.000 0.845 140 E CB -0.104 29.602 29.700 0.010 0.000 0.766 140 E HN 0.439 nan 8.360 nan 0.000 0.507 141 Q N -1.036 118.771 119.800 0.012 0.000 2.408 141 Q HA 0.162 4.502 4.340 0.000 0.000 0.205 141 Q C 1.249 177.256 176.000 0.012 0.000 0.919 141 Q CA 0.839 56.649 55.803 0.011 0.000 0.932 141 Q CB 0.689 29.433 28.738 0.011 0.000 1.058 141 Q HN 0.372 nan 8.270 nan 0.000 0.517 142 G N 0.094 108.903 108.800 0.014 0.000 2.176 142 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 142 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 142 G C -0.202 174.708 174.900 0.017 0.000 0.986 142 G CA -0.116 44.993 45.100 0.015 0.000 0.643 142 G HN 0.409 nan 8.290 nan 0.000 0.522 143 N N 2.861 121.571 118.700 0.017 0.000 2.513 143 N HA 0.452 5.192 4.740 0.000 0.000 0.268 143 N C -2.113 173.410 175.510 0.022 0.000 1.180 143 N CA -0.830 52.231 53.050 0.018 0.000 0.948 143 N CB 1.251 39.748 38.487 0.016 0.000 1.083 143 N HN 0.192 nan 8.380 nan 0.000 0.455 144 P HA 0.054 nan 4.420 nan 0.000 0.271 144 P C -1.194 176.124 177.300 0.031 0.000 1.218 144 P CA 0.078 63.195 63.100 0.029 0.000 0.780 144 P CB 0.781 32.498 31.700 0.029 0.000 0.901 145 K N 0.508 120.930 120.400 0.038 0.000 2.536 145 K HA 0.585 4.905 4.320 0.000 0.000 0.269 145 K C -0.786 175.846 176.600 0.054 0.000 0.965 145 K CA -1.212 55.099 56.287 0.040 0.000 0.860 145 K CB 1.777 34.298 32.500 0.035 0.000 1.423 145 K HN 0.078 nan 8.250 nan 0.000 0.438 146 K N 1.298 121.732 120.400 0.056 0.000 2.185 146 K HA 0.508 4.828 4.320 0.000 0.000 0.240 146 K C -0.481 176.168 176.600 0.081 0.000 0.983 146 K CA -0.788 55.544 56.287 0.076 0.000 0.873 146 K CB 1.850 34.391 32.500 0.067 0.000 1.118 146 K HN 0.901 nan 8.250 nan 0.000 0.441 147 R N -0.635 119.934 120.500 0.115 0.000 2.710 147 R HA 0.481 4.821 4.340 0.000 0.000 0.270 147 R C -2.928 173.467 176.300 0.158 0.000 1.021 147 R CA -1.663 54.501 56.100 0.108 0.000 0.889 147 R CB 1.381 31.736 30.300 0.091 0.000 1.243 147 R HN 0.254 nan 8.270 nan 0.000 0.464 148 P HA 0.109 nan 4.420 nan 0.000 0.274 148 P C -0.066 177.341 177.300 0.177 0.000 1.231 148 P CA -0.015 63.171 63.100 0.143 0.000 0.790 148 P CB 0.862 32.596 31.700 0.056 0.000 0.951 149 G N 1.952 110.926 108.800 0.289 0.000 2.636 149 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 149 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 149 G C -0.213 174.621 174.900 -0.110 0.000 1.216 149 G CA -0.437 44.724 45.100 0.103 0.000 0.854 149 G HN 0.665 nan 8.290 nan 0.000 0.572 150 K N -0.290 119.984 120.400 -0.210 0.000 2.409 150 K HA 0.460 4.780 4.320 0.000 0.000 0.252 150 K C 0.862 177.396 176.600 -0.110 0.000 1.036 150 K CA -1.046 55.150 56.287 -0.152 0.000 0.871 150 K CB 1.281 33.719 32.500 -0.103 0.000 1.374 150 K HN 0.220 nan 8.250 nan 0.000 0.459 151 L N 0.958 122.142 121.223 -0.065 0.000 2.127 151 L HA -0.204 4.136 4.340 0.000 0.000 0.211 151 L C 2.354 179.239 176.870 0.025 0.000 1.089 151 L CA 1.943 56.792 54.840 0.016 0.000 0.757 151 L CB -0.616 41.444 42.059 0.001 0.000 0.899 151 L HN 0.887 nan 8.230 nan 0.000 0.434 152 S N -2.434 113.243 115.700 -0.037 0.000 2.489 152 S HA -0.021 4.449 4.470 0.000 0.000 0.228 152 S C 0.706 175.215 174.600 -0.152 0.000 0.995 152 S CA -0.103 58.046 58.200 -0.085 0.000 0.934 152 S CB -0.319 62.848 63.200 -0.055 0.000 0.771 152 S HN 0.272 nan 8.310 nan 0.000 0.522 153 D N 1.033 121.375 120.400 -0.097 0.000 2.357 153 D HA 0.267 4.907 4.640 0.000 0.000 0.242 153 D C -0.690 175.540 176.300 -0.117 0.000 1.153 153 D CA 0.118 54.049 54.000 -0.116 0.000 0.918 153 D CB 0.334 40.853 40.800 -0.469 0.000 1.181 153 D HN 0.300 nan 8.370 nan 0.000 0.435 154 Y N 0.072 120.385 120.300 0.022 0.000 2.352 154 Y HA 0.286 4.836 4.550 0.000 0.000 0.326 154 Y C 0.905 176.678 175.900 -0.211 0.000 1.166 154 Y CA -0.741 57.289 58.100 -0.116 0.000 1.182 154 Y CB 0.785 39.212 38.460 -0.055 0.000 1.216 154 Y HN 0.132 nan 8.280 nan 0.000 0.474 155 I N 6.485 126.751 120.570 -0.508 0.000 2.742 155 I HA -0.048 4.123 4.170 0.000 0.000 0.287 155 I C -1.878 174.111 176.117 -0.214 0.000 1.186 155 I CA -1.292 59.605 61.300 -0.672 0.000 1.417 155 I CB 0.180 37.753 38.000 -0.711 0.000 1.377 155 I HN 0.318 nan 8.210 nan 0.000 0.556 156 P HA 0.144 nan 4.420 nan 0.000 0.275 156 P C -0.121 177.091 177.300 -0.147 0.000 1.228 156 P CA -0.249 62.736 63.100 -0.191 0.000 0.786 156 P CB 1.034 32.507 31.700 -0.379 0.000 0.927 157 G N 2.326 111.083 108.800 -0.071 0.000 2.477 157 G HA2 0.384 4.345 3.960 0.000 0.000 0.304 157 G HA3 0.384 4.345 3.960 0.000 0.000 0.304 157 G C -1.292 173.544 174.900 -0.107 0.000 1.175 157 G CA -1.199 43.875 45.100 -0.044 0.000 0.907 157 G HN 0.363 nan 8.290 nan 0.000 0.509 158 P HA 0.019 nan 4.420 nan 0.000 0.225 158 P C -0.583 176.394 177.300 -0.539 0.000 1.156 158 P CA 0.821 63.648 63.100 -0.456 0.000 0.787 158 P CB 0.203 31.460 31.700 -0.740 0.000 0.802 159 Y N 0.266 120.570 120.300 0.006 0.000 2.429 159 Y HA 0.353 4.903 4.550 0.000 0.000 0.342 159 Y C -0.864 175.036 175.900 0.000 0.000 1.004 159 Y CA -2.314 55.785 58.100 -0.000 0.000 1.075 159 Y CB 0.947 39.401 38.460 -0.010 0.000 1.214 159 Y HN -0.232 nan 8.280 nan 0.000 0.455 160 P HA -0.016 nan 4.420 nan 0.000 0.227 160 P C -0.960 176.386 177.300 0.076 0.000 1.161 160 P CA 1.003 64.155 63.100 0.087 0.000 0.788 160 P CB 0.449 32.190 31.700 0.069 0.000 0.822 161 N N -2.185 116.567 118.700 0.087 0.000 3.046 161 N HA 0.051 4.791 4.740 0.000 0.000 0.243 161 N C 0.493 176.014 175.510 0.019 0.000 1.452 161 N CA -0.828 52.249 53.050 0.045 0.000 0.882 161 N CB 0.575 39.076 38.487 0.023 0.000 1.425 161 N HN -0.302 nan 8.380 nan 0.000 0.517 162 E N -0.557 119.640 120.200 -0.004 0.000 2.085 162 E HA -0.275 4.075 4.350 0.000 0.000 0.194 162 E C 0.847 177.400 176.600 -0.079 0.000 0.994 162 E CA 1.687 58.064 56.400 -0.038 0.000 0.801 162 E CB 0.038 29.724 29.700 -0.024 0.000 0.743 162 E HN 0.579 nan 8.360 nan 0.000 0.453 163 Q N 0.192 119.959 119.800 -0.056 0.000 2.096 163 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 163 Q C 1.958 177.897 176.000 -0.102 0.000 0.982 163 Q CA 1.856 57.620 55.803 -0.065 0.000 0.850 163 Q CB -0.390 28.326 28.738 -0.036 0.000 0.901 163 Q HN 0.394 nan 8.270 nan 0.000 0.422 164 A N 0.308 123.069 122.820 -0.099 0.000 1.930 164 A HA -0.012 4.308 4.320 0.000 0.000 0.217 164 A C 2.237 179.581 177.584 -0.400 0.000 1.175 164 A CA 1.532 53.492 52.037 -0.128 0.000 0.627 164 A CB -0.892 18.109 19.000 0.002 0.000 0.815 164 A HN 0.369 nan 8.150 nan 0.000 0.443 165 A N -0.012 122.467 122.820 -0.569 0.000 1.902 165 A HA -0.160 4.160 4.320 0.000 0.000 0.217 165 A C 2.256 179.477 177.584 -0.605 0.000 1.181 165 A CA 1.518 52.903 52.037 -1.087 0.000 0.623 165 A CB -0.453 18.209 19.000 -0.563 0.000 0.818 165 A HN 0.540 nan 8.150 nan 0.000 0.443 166 R N -0.613 119.696 120.500 -0.318 0.000 2.092 166 R HA -0.030 4.310 4.340 0.000 0.000 0.231 166 R C 2.443 178.642 176.300 -0.168 0.000 1.119 166 R CA 1.082 57.066 56.100 -0.194 0.000 0.970 166 R CB -0.447 29.782 30.300 -0.119 0.000 0.864 166 R HN 0.505 nan 8.270 nan 0.000 0.440 167 A N 1.161 123.879 122.820 -0.170 0.000 1.972 167 A HA -0.074 4.246 4.320 0.000 0.000 0.219 167 A C 2.146 179.664 177.584 -0.110 0.000 1.169 167 A CA 1.690 53.658 52.037 -0.114 0.000 0.635 167 A CB -0.339 18.608 19.000 -0.089 0.000 0.810 167 A HN 0.381 nan 8.150 nan 0.000 0.446 168 A N -1.175 121.540 122.820 -0.175 0.000 2.275 168 A HA 0.161 4.481 4.320 0.000 0.000 0.212 168 A C 0.864 178.399 177.584 -0.082 0.000 1.201 168 A CA 0.229 52.206 52.037 -0.101 0.000 0.843 168 A CB -0.101 18.870 19.000 -0.048 0.000 0.873 168 A HN 0.490 nan 8.150 nan 0.000 0.492 169 N N 0.470 119.099 118.700 -0.118 0.000 2.588 169 N HA 0.111 4.851 4.740 0.000 0.000 0.298 169 N C -0.963 174.510 175.510 -0.061 0.000 1.718 169 N CA -0.090 52.912 53.050 -0.080 0.000 0.888 169 N CB 0.570 38.996 38.487 -0.101 0.000 1.389 169 N HN 0.437 nan 8.380 nan 0.000 0.491 170 Q N -0.193 119.577 119.800 -0.050 0.000 2.451 170 Q HA -0.248 4.092 4.340 0.000 0.000 0.305 170 Q C 0.850 176.829 176.000 -0.035 0.000 1.345 170 Q CA 0.733 56.516 55.803 -0.034 0.000 0.854 170 Q CB -1.767 26.960 28.738 -0.019 0.000 1.162 170 Q HN 0.714 nan 8.270 nan 0.000 0.440 171 G N -1.983 106.787 108.800 -0.051 0.000 2.234 171 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 171 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 171 G C 0.283 175.155 174.900 -0.046 0.000 0.987 171 G CA 0.244 45.316 45.100 -0.045 0.000 0.625 171 G HN 1.154 nan 8.290 nan 0.000 0.532 172 A N -0.351 122.439 122.820 -0.050 0.000 2.302 172 A HA 0.802 5.123 4.320 0.000 0.000 0.285 172 A C -0.164 177.379 177.584 -0.069 0.000 1.105 172 A CA -0.084 51.929 52.037 -0.041 0.000 0.816 172 A CB 1.243 20.226 19.000 -0.028 0.000 1.067 172 A HN 1.415 nan 8.150 nan 0.000 0.489 173 L N 3.317 124.512 121.223 -0.046 0.000 2.294 173 L HA 0.544 4.885 4.340 0.000 0.000 0.283 173 L C -2.430 174.420 176.870 -0.034 0.000 1.015 173 L CA -1.776 53.030 54.840 -0.057 0.000 0.831 173 L CB 1.136 43.175 42.059 -0.033 0.000 1.217 173 L HN 0.367 nan 8.230 nan 0.000 0.420 174 P HA 0.248 nan 4.420 nan 0.000 0.271 174 P C -2.501 174.810 177.300 0.018 0.000 1.233 174 P CA -0.767 62.249 63.100 -0.140 0.000 0.764 174 P CB 0.013 31.443 31.700 -0.451 0.000 0.825 175 P HA 0.070 nan 4.420 nan 0.000 0.272 175 P C -0.371 177.084 177.300 0.259 0.000 1.230 175 P CA -0.123 63.084 63.100 0.178 0.000 0.788 175 P CB 0.761 32.559 31.700 0.162 0.000 0.949 176 D N 0.316 120.806 120.400 0.150 0.000 2.414 176 D HA 0.046 4.686 4.640 0.000 0.000 0.242 176 D C 0.742 177.096 176.300 0.089 0.000 1.129 176 D CA 0.011 54.084 54.000 0.122 0.000 0.885 176 D CB 0.214 41.042 40.800 0.046 0.000 1.198 176 D HN 0.232 nan 8.370 nan 0.000 0.437 177 L N 2.443 123.698 121.223 0.053 0.000 2.667 177 L HA 0.104 4.444 4.340 0.000 0.000 0.232 177 L C 1.834 178.638 176.870 -0.111 0.000 1.138 177 L CA -0.157 54.664 54.840 -0.033 0.000 0.921 177 L CB 0.078 42.099 42.059 -0.063 0.000 1.180 177 L HN 0.365 nan 8.230 nan 0.000 0.487 178 S N 0.700 116.329 115.700 -0.118 0.000 2.400 178 S HA -0.060 4.410 4.470 0.000 0.000 0.232 178 S C 1.574 176.064 174.600 -0.184 0.000 1.025 178 S CA 1.249 59.340 58.200 -0.182 0.000 0.993 178 S CB 0.002 63.110 63.200 -0.153 0.000 0.808 178 S HN 0.410 nan 8.310 nan 0.000 0.478 179 L N -0.135 121.014 121.223 -0.123 0.000 3.016 179 L HA 0.364 4.704 4.340 0.000 0.000 0.267 179 L C 1.320 178.144 176.870 -0.077 0.000 1.182 179 L CA -0.111 54.663 54.840 -0.110 0.000 0.997 179 L CB 0.045 42.053 42.059 -0.085 0.000 1.354 179 L HN 0.133 nan 8.230 nan 0.000 0.569 180 I N 0.249 120.780 120.570 -0.065 0.000 2.248 180 I HA -0.283 3.887 4.170 0.000 0.000 0.248 180 I C 2.230 178.339 176.117 -0.014 0.000 1.107 180 I CA 1.624 62.912 61.300 -0.021 0.000 1.373 180 I CB 0.029 38.023 38.000 -0.010 0.000 1.055 180 I HN 0.024 nan 8.210 nan 0.000 0.418 181 V N 0.094 119.973 119.914 -0.058 0.000 2.427 181 V HA -0.269 3.852 4.120 0.000 0.000 0.248 181 V C 2.355 178.420 176.094 -0.047 0.000 1.051 181 V CA 1.811 64.076 62.300 -0.059 0.000 1.048 181 V CB -0.683 31.069 31.823 -0.119 0.000 0.666 181 V HN 0.399 nan 8.190 nan 0.000 0.456 182 K N -0.189 120.178 120.400 -0.055 0.000 2.361 182 K HA 0.199 4.519 4.320 0.000 0.000 0.196 182 K C 1.805 178.386 176.600 -0.031 0.000 1.039 182 K CA 0.832 57.093 56.287 -0.044 0.000 1.001 182 K CB 0.049 32.517 32.500 -0.053 0.000 0.795 182 K HN 0.426 nan 8.250 nan 0.000 0.495 183 A N 1.332 124.137 122.820 -0.026 0.000 2.278 183 A HA 0.078 4.399 4.320 0.000 0.000 0.212 183 A C 0.227 177.799 177.584 -0.021 0.000 1.213 183 A CA 0.162 52.188 52.037 -0.019 0.000 0.840 183 A CB 0.158 19.150 19.000 -0.012 0.000 0.866 183 A HN -0.023 nan 8.150 nan 0.000 0.489 184 R N 0.069 120.553 120.500 -0.026 0.000 2.628 184 R HA 0.235 4.576 4.340 0.000 0.000 0.288 184 R C -0.964 175.288 176.300 -0.079 0.000 0.980 184 R CA -0.610 55.439 56.100 -0.085 0.000 0.891 184 R CB 0.700 30.949 30.300 -0.085 0.000 1.188 184 R HN 0.549 nan 8.270 nan 0.000 0.450 185 H N 0.717 119.668 119.070 -0.199 0.000 2.886 185 H HA 0.140 4.696 4.556 0.000 0.000 0.329 185 H C 0.811 176.072 175.328 -0.112 0.000 1.044 185 H CA 2.236 58.207 56.048 -0.129 0.000 1.456 185 H CB 0.674 30.357 29.762 -0.131 0.000 1.464 185 H HN 0.878 nan 8.280 nan 0.000 0.573 186 G N 3.086 111.578 108.800 -0.514 0.000 2.259 186 G HA2 -0.235 3.726 3.960 0.000 0.000 0.217 186 G HA3 -0.235 3.726 3.960 0.000 0.000 0.217 186 G C 0.964 175.832 174.900 -0.054 0.000 1.001 186 G CA 0.512 45.448 45.100 -0.273 0.000 0.627 186 G HN 1.404 nan 8.290 nan 0.000 0.501 187 G N -0.348 108.432 108.800 -0.034 0.000 2.652 187 G HA2 -0.371 3.590 3.960 0.000 0.000 0.318 187 G HA3 -0.371 3.590 3.960 0.000 0.000 0.318 187 G C 1.584 176.476 174.900 -0.012 0.000 1.295 187 G CA 2.098 47.184 45.100 -0.023 0.000 0.999 187 G HN 1.436 nan 8.290 nan 0.000 0.548 188 C N 0.201 119.397 119.300 -0.173 0.000 2.401 188 C HA -0.028 4.432 4.460 0.000 0.000 0.276 188 C C 2.619 177.621 174.990 0.021 0.000 1.233 188 C CA 1.697 60.490 59.018 -0.375 0.000 1.753 188 C CB -1.418 25.597 27.740 -1.209 0.000 2.029 188 C HN 0.667 nan 8.230 nan 0.000 0.478 189 D N -0.793 119.735 120.400 0.214 0.000 2.123 189 D HA -0.155 4.485 4.640 0.000 0.000 0.196 189 D C 1.702 178.177 176.300 0.291 0.000 0.992 189 D CA 1.460 55.728 54.000 0.447 0.000 0.833 189 D CB -0.528 40.478 40.800 0.344 0.000 0.954 189 D HN 0.680 nan 8.370 nan 0.000 0.455 190 Y N 1.584 121.928 120.300 0.073 0.000 2.163 190 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 190 Y C 2.144 178.062 175.900 0.030 0.000 1.136 190 Y CA 1.131 59.247 58.100 0.026 0.000 1.147 190 Y CB -0.276 38.188 38.460 0.007 0.000 0.987 190 Y HN -0.157 nan 8.280 nan 0.000 0.509 191 I N -0.099 120.411 120.570 -0.100 0.000 2.127 191 I HA -0.325 3.846 4.170 0.000 0.000 0.241 191 I C 2.428 178.454 176.117 -0.152 0.000 1.075 191 I CA 1.712 62.904 61.300 -0.179 0.000 1.334 191 I CB -1.821 36.169 38.000 -0.018 0.000 1.040 191 I HN 0.323 nan 8.210 nan 0.000 0.405 192 F N 1.995 121.886 119.950 -0.098 0.000 2.069 192 F HA -0.241 4.286 4.527 0.000 0.000 0.298 192 F C 2.782 178.433 175.800 -0.249 0.000 1.113 192 F CA 2.040 59.989 58.000 -0.085 0.000 1.214 192 F CB -0.269 38.772 39.000 0.068 0.000 0.978 192 F HN -0.036 nan 8.300 nan 0.000 0.474 193 S N 0.665 116.247 115.700 -0.196 0.000 2.383 193 S HA -0.194 4.276 4.470 0.000 0.000 0.229 193 S C 1.839 175.975 174.600 -0.774 0.000 1.030 193 S CA 1.351 59.179 58.200 -0.620 0.000 1.002 193 S CB -0.668 61.997 63.200 -0.892 0.000 0.829 193 S HN 0.398 nan 8.310 nan 0.000 0.467 194 L N 1.817 122.665 121.223 -0.625 0.000 2.005 194 L HA 0.032 4.372 4.340 0.000 0.000 0.207 194 L C 1.968 178.633 176.870 -0.341 0.000 1.072 194 L CA 1.617 56.167 54.840 -0.484 0.000 0.744 194 L CB -0.606 41.098 42.059 -0.592 0.000 0.895 194 L HN 0.269 nan 8.230 nan 0.000 0.433 195 L N -0.888 120.157 121.223 -0.297 0.000 2.131 195 L HA -0.169 4.171 4.340 0.000 0.000 0.210 195 L C 1.922 178.671 176.870 -0.203 0.000 1.092 195 L CA 1.700 56.432 54.840 -0.179 0.000 0.759 195 L CB -0.992 40.926 42.059 -0.234 0.000 0.903 195 L HN 0.538 nan 8.230 nan 0.000 0.435 196 T N -4.985 109.337 114.554 -0.387 0.000 3.092 196 T HA 0.176 4.527 4.350 0.000 0.000 0.258 196 T C 1.235 175.858 174.700 -0.127 0.000 1.031 196 T CA 0.324 62.229 62.100 -0.325 0.000 0.925 196 T CB 0.487 68.998 68.868 -0.596 0.000 1.036 196 T HN 0.249 nan 8.240 nan 0.000 0.544 197 G N 0.210 108.957 108.800 -0.089 0.000 3.605 197 G HA2 0.307 4.267 3.960 0.000 0.000 0.277 197 G HA3 0.307 4.267 3.960 0.000 0.000 0.277 197 G C -0.538 174.400 174.900 0.063 0.000 1.093 197 G CA -0.548 44.620 45.100 0.113 0.000 0.821 197 G HN 0.514 nan 8.290 nan 0.000 0.532 198 Y N 1.719 122.045 120.300 0.043 0.000 2.404 198 Y HA 0.340 4.890 4.550 0.000 0.000 0.344 198 Y C -1.737 174.219 175.900 0.094 0.000 0.995 198 Y CA -1.877 56.259 58.100 0.060 0.000 1.201 198 Y CB 1.122 39.582 38.460 0.001 0.000 1.151 198 Y HN 0.074 nan 8.280 nan 0.000 0.517 199 P HA 0.134 nan 4.420 nan 0.000 0.276 199 P C 0.015 177.428 177.300 0.189 0.000 1.252 199 P CA -0.396 62.828 63.100 0.206 0.000 0.802 199 P CB 1.065 32.886 31.700 0.201 0.000 1.035 200 D N -0.258 120.221 120.400 0.133 0.000 2.178 200 D HA -0.073 4.568 4.640 0.000 0.000 0.201 200 D C 0.081 176.439 176.300 0.096 0.000 0.980 200 D CA 1.488 55.553 54.000 0.109 0.000 0.842 200 D CB 0.227 41.074 40.800 0.080 0.000 0.948 200 D HN 0.525 nan 8.370 nan 0.000 0.472 201 E N -0.442 119.805 120.200 0.079 0.000 2.383 201 E HA 0.327 4.678 4.350 0.000 0.000 0.275 201 E C -2.481 174.110 176.600 -0.014 0.000 0.918 201 E CA -1.759 54.665 56.400 0.041 0.000 0.764 201 E CB 2.909 32.616 29.700 0.011 0.000 1.252 201 E HN -0.093 nan 8.360 nan 0.000 0.449 202 P HA 0.178 nan 4.420 nan 0.000 0.274 202 P C -2.474 174.606 177.300 -0.368 0.000 1.237 202 P CA -1.204 61.657 63.100 -0.397 0.000 0.793 202 P CB -0.165 31.369 31.700 -0.278 0.000 0.977 203 P HA 0.055 nan 4.420 nan 0.000 0.269 203 P C -0.236 176.957 177.300 -0.178 0.000 1.215 203 P CA -0.077 62.861 63.100 -0.272 0.000 0.780 203 P CB 0.233 31.778 31.700 -0.259 0.000 0.898 204 A N 1.641 124.400 122.820 -0.101 0.000 2.567 204 A HA 0.366 4.686 4.320 0.000 0.000 0.240 204 A C 1.530 179.081 177.584 -0.055 0.000 1.053 204 A CA 0.855 52.854 52.037 -0.064 0.000 0.755 204 A CB -1.441 17.535 19.000 -0.040 0.000 0.978 204 A HN 0.958 nan 8.150 nan 0.000 0.507 205 G N 0.995 109.770 108.800 -0.041 0.000 2.195 205 G HA2 -0.182 3.778 3.960 0.000 0.000 0.246 205 G HA3 -0.182 3.778 3.960 0.000 0.000 0.246 205 G C 0.255 175.142 174.900 -0.022 0.000 0.984 205 G CA 0.095 45.180 45.100 -0.025 0.000 0.633 205 G HN 1.474 nan 8.290 nan 0.000 0.525 206 V N 2.009 121.895 119.914 -0.046 0.000 2.405 206 V HA 0.580 4.700 4.120 0.000 0.000 0.264 206 V C 0.968 177.063 176.094 0.002 0.000 1.048 206 V CA 0.208 62.492 62.300 -0.027 0.000 0.966 206 V CB 0.977 32.740 31.823 -0.099 0.000 1.015 206 V HN 1.066 nan 8.190 nan 0.000 0.477 207 A N 6.843 129.680 122.820 0.028 0.000 2.343 207 A HA 0.590 4.910 4.320 0.000 0.000 0.305 207 A C -0.599 177.021 177.584 0.060 0.000 1.308 207 A CA -0.269 51.789 52.037 0.035 0.000 0.949 207 A CB -0.034 18.985 19.000 0.031 0.000 1.148 207 A HN 0.681 nan 8.150 nan 0.000 0.545 208 L N 5.160 126.421 121.223 0.064 0.000 2.272 208 L HA 0.500 4.840 4.340 0.000 0.000 0.289 208 L C -2.101 174.811 176.870 0.069 0.000 1.032 208 L CA -1.649 53.245 54.840 0.090 0.000 0.810 208 L CB 1.018 43.144 42.059 0.112 0.000 1.205 208 L HN 0.449 nan 8.230 nan 0.000 0.422 209 P HA 0.172 nan 4.420 nan 0.000 0.266 209 P C -2.519 174.810 177.300 0.048 0.000 1.195 209 P CA -0.781 62.351 63.100 0.053 0.000 0.768 209 P CB -0.140 31.593 31.700 0.055 0.000 0.838 210 P HA 0.090 nan 4.420 nan 0.000 0.264 210 P C 0.940 178.257 177.300 0.028 0.000 1.193 210 P CA 1.168 64.285 63.100 0.030 0.000 0.763 210 P CB 0.207 31.920 31.700 0.022 0.000 0.810 211 G N 1.403 110.220 108.800 0.028 0.000 2.175 211 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 211 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 211 G C 0.450 175.368 174.900 0.030 0.000 0.982 211 G CA 0.188 45.301 45.100 0.022 0.000 0.641 211 G HN 0.741 nan 8.290 nan 0.000 0.527 212 S N 0.138 115.866 115.700 0.047 0.000 2.681 212 S HA 0.750 5.221 4.470 0.000 0.000 0.299 212 S C -0.145 174.509 174.600 0.090 0.000 1.113 212 S CA -0.498 57.740 58.200 0.063 0.000 1.013 212 S CB 0.848 64.094 63.200 0.077 0.000 1.076 212 S HN 0.423 nan 8.310 nan 0.000 0.534 213 N N 1.004 119.772 118.700 0.113 0.000 2.262 213 N HA 0.248 4.988 4.740 0.000 0.000 0.295 213 N C -1.908 173.734 175.510 0.221 0.000 1.161 213 N CA -0.419 52.739 53.050 0.181 0.000 0.767 213 N CB 1.576 40.187 38.487 0.207 0.000 1.499 213 N HN 0.642 nan 8.380 nan 0.000 0.476 214 Y N 1.358 121.753 120.300 0.158 0.000 2.313 214 Y HA 0.313 4.863 4.550 0.000 0.000 0.332 214 Y C -0.495 175.447 175.900 0.070 0.000 1.071 214 Y CA -0.161 58.007 58.100 0.113 0.000 1.169 214 Y CB 0.657 39.170 38.460 0.088 0.000 1.192 214 Y HN 0.446 nan 8.280 nan 0.000 0.487 215 N N 8.271 126.511 118.700 -0.766 0.000 2.549 215 N HA 0.206 4.947 4.740 0.000 0.000 0.290 215 N C -2.481 172.618 175.510 -0.685 0.000 1.122 215 N CA -1.743 50.923 53.050 -0.640 0.000 0.885 215 N CB 2.447 40.512 38.487 -0.705 0.000 1.455 215 N HN 0.365 nan 8.380 nan 0.000 0.521 216 P HA -0.131 nan 4.420 nan 0.000 0.218 216 P C 0.795 177.922 177.300 -0.288 0.000 1.148 216 P CA 1.262 64.121 63.100 -0.402 0.000 0.822 216 P CB 0.137 31.672 31.700 -0.276 0.000 0.784 217 Y N -1.823 118.454 120.300 -0.039 0.000 2.571 217 Y HA 0.078 4.628 4.550 0.000 0.000 0.294 217 Y C 1.398 177.438 175.900 0.234 0.000 1.141 217 Y CA -0.065 58.091 58.100 0.093 0.000 1.308 217 Y CB -0.681 37.803 38.460 0.039 0.000 1.002 217 Y HN -0.122 nan 8.280 nan 0.000 0.551 218 F N 2.425 122.421 119.950 0.076 0.000 2.404 218 F HA 0.426 4.953 4.527 0.000 0.000 0.345 218 F C -2.486 173.319 175.800 0.008 0.000 1.110 218 F CA -4.061 53.992 58.000 0.088 0.000 1.130 218 F CB 0.810 39.807 39.000 -0.005 0.000 1.129 218 F HN -0.265 nan 8.300 nan 0.000 0.500 219 P HA 0.171 nan 4.420 nan 0.000 0.261 219 P C 0.401 177.495 177.300 -0.343 0.000 1.183 219 P CA 1.600 64.438 63.100 -0.436 0.000 0.761 219 P CB 0.482 31.862 31.700 -0.532 0.000 0.785 220 G N 3.263 111.993 108.800 -0.117 0.000 2.253 220 G HA2 -0.218 3.742 3.960 0.000 0.000 0.251 220 G HA3 -0.218 3.742 3.960 0.000 0.000 0.251 220 G C 1.057 175.999 174.900 0.069 0.000 0.998 220 G CA 0.320 45.414 45.100 -0.009 0.000 0.621 220 G HN 0.977 nan 8.290 nan 0.000 0.524 221 G N -0.986 107.842 108.800 0.046 0.000 2.257 221 G HA2 -0.077 3.883 3.960 0.000 0.000 0.267 221 G HA3 -0.077 3.883 3.960 0.000 0.000 0.267 221 G C 0.600 175.479 174.900 -0.035 0.000 0.984 221 G CA 1.628 46.666 45.100 -0.103 0.000 0.626 221 G HN 2.189 nan 8.290 nan 0.000 0.540 222 S N 0.277 116.094 115.700 0.195 0.000 2.461 222 S HA 0.716 5.186 4.470 0.000 0.000 0.322 222 S C -0.173 174.548 174.600 0.201 0.000 1.063 222 S CA -0.608 57.705 58.200 0.188 0.000 1.120 222 S CB 0.377 63.685 63.200 0.180 0.000 0.968 222 S HN 0.652 nan 8.310 nan 0.000 0.467 223 I N 4.401 124.960 120.570 -0.018 0.000 2.530 223 I HA 0.569 4.740 4.170 0.000 0.000 0.297 223 I C 0.880 176.922 176.117 -0.125 0.000 1.011 223 I CA -0.703 60.398 61.300 -0.332 0.000 1.107 223 I CB 1.821 39.345 38.000 -0.793 0.000 1.285 223 I HN 0.692 nan 8.210 nan 0.000 0.436 224 A N 7.268 130.012 122.820 -0.127 0.000 2.167 224 A HA 0.054 4.375 4.320 0.000 0.000 0.214 224 A C 0.932 178.496 177.584 -0.035 0.000 1.151 224 A CA 0.501 52.511 52.037 -0.044 0.000 0.735 224 A CB -0.167 18.817 19.000 -0.027 0.000 0.802 224 A HN 0.725 nan 8.150 nan 0.000 0.467 225 M N 0.622 120.197 119.600 -0.042 0.000 2.209 225 M HA 0.593 5.074 4.480 0.000 0.000 0.355 225 M C -0.090 176.206 176.300 -0.006 0.000 1.171 225 M CA -0.448 54.850 55.300 -0.002 0.000 1.069 225 M CB 1.184 33.812 32.600 0.046 0.000 1.622 225 M HN 0.227 nan 8.290 nan 0.000 0.459 226 A N 4.809 127.556 122.820 -0.123 0.000 2.246 226 A HA 0.490 4.810 4.320 0.000 0.000 0.291 226 A C -0.250 176.904 177.584 -0.718 0.000 1.103 226 A CA -0.741 51.105 52.037 -0.318 0.000 0.844 226 A CB 0.474 19.382 19.000 -0.154 0.000 1.136 226 A HN 0.960 nan 8.150 nan 0.000 0.500 227 R N -0.453 119.417 120.500 -1.049 0.000 2.537 227 R HA 0.241 4.581 4.340 0.000 0.000 0.280 227 R C 0.505 176.497 176.300 -0.513 0.000 1.058 227 R CA 0.728 56.214 56.100 -1.022 0.000 1.057 227 R CB 0.383 30.254 30.300 -0.715 0.000 0.973 227 R HN 0.811 nan 8.270 nan 0.000 0.438 228 V N 2.632 122.253 119.914 -0.488 0.000 3.562 228 V HA 0.270 4.390 4.120 0.000 0.000 0.270 228 V C 0.305 176.135 176.094 -0.441 0.000 1.418 228 V CA -0.134 61.992 62.300 -0.289 0.000 1.033 228 V CB 0.152 31.901 31.823 -0.124 0.000 0.820 228 V HN 0.489 nan 8.190 nan 0.000 0.441 229 L N 2.049 122.897 121.223 -0.625 0.000 2.265 229 L HA 0.620 4.960 4.340 0.000 0.000 0.288 229 L C -0.999 175.379 176.870 -0.820 0.000 1.058 229 L CA -0.089 54.448 54.840 -0.505 0.000 0.809 229 L CB 0.947 42.824 42.059 -0.304 0.000 1.179 229 L HN 0.184 nan 8.230 nan 0.000 0.429 230 F N 0.411 120.320 119.950 -0.068 0.000 2.578 230 F HA 0.292 4.819 4.527 0.000 0.000 0.311 230 F C 0.198 175.963 175.800 -0.059 0.000 1.094 230 F CA -1.250 56.715 58.000 -0.058 0.000 0.923 230 F CB 1.441 40.407 39.000 -0.057 0.000 1.230 230 F HN 0.372 nan 8.300 nan 0.000 0.450 231 D N 2.703 123.176 120.400 0.122 0.000 2.648 231 D HA -0.042 4.598 4.640 0.000 0.000 0.229 231 D C 0.357 176.673 176.300 0.026 0.000 1.119 231 D CA 1.356 55.385 54.000 0.048 0.000 0.850 231 D CB 0.254 41.082 40.800 0.047 0.000 1.169 231 D HN 0.572 nan 8.370 nan 0.000 0.489 232 D N 0.641 121.027 120.400 -0.025 0.000 3.059 232 D HA -0.254 4.386 4.640 0.000 0.000 0.220 232 D C 1.538 177.803 176.300 -0.057 0.000 1.169 232 D CA 0.832 54.800 54.000 -0.053 0.000 0.902 232 D CB -1.146 39.637 40.800 -0.029 0.000 1.116 232 D HN 0.651 nan 8.370 nan 0.000 0.417 233 M N -2.264 117.311 119.600 -0.042 0.000 2.476 233 M HA 0.050 4.530 4.480 0.000 0.000 0.262 233 M C 0.459 176.709 176.300 -0.083 0.000 1.079 233 M CA 0.964 56.246 55.300 -0.030 0.000 1.104 233 M CB 0.382 33.000 32.600 0.030 0.000 1.409 233 M HN -0.129 nan 8.290 nan 0.000 0.467 234 V N 1.024 120.842 119.914 -0.159 0.000 2.769 234 V HA 0.350 4.470 4.120 0.000 0.000 0.312 234 V C -0.824 175.113 176.094 -0.261 0.000 1.061 234 V CA -0.767 61.400 62.300 -0.221 0.000 0.931 234 V CB 2.042 33.658 31.823 -0.345 0.000 1.010 234 V HN 0.273 nan 8.190 nan 0.000 0.433 235 E N 2.721 122.820 120.200 -0.169 0.000 2.149 235 E HA 0.350 4.700 4.350 0.000 0.000 0.255 235 E C -1.324 175.269 176.600 -0.011 0.000 0.888 235 E CA -0.487 55.855 56.400 -0.097 0.000 0.742 235 E CB 0.716 30.396 29.700 -0.033 0.000 1.164 235 E HN 0.678 nan 8.360 nan 0.000 0.422 236 Y N 2.556 122.864 120.300 0.013 0.000 2.526 236 Y HA -0.085 4.465 4.550 0.000 0.000 0.330 236 Y C 1.741 177.650 175.900 0.015 0.000 1.156 236 Y CA -0.035 58.074 58.100 0.015 0.000 1.419 236 Y CB 0.814 39.283 38.460 0.015 0.000 1.250 236 Y HN 0.695 nan 8.280 nan 0.000 0.540 237 E N 1.917 122.240 120.200 0.205 0.000 2.085 237 E HA -0.281 4.069 4.350 0.000 0.000 0.194 237 E C 1.263 177.908 176.600 0.075 0.000 0.994 237 E CA 1.725 58.189 56.400 0.107 0.000 0.801 237 E CB 0.050 29.801 29.700 0.084 0.000 0.743 237 E HN 0.871 nan 8.360 nan 0.000 0.453 238 D N -1.420 119.016 120.400 0.060 0.000 2.349 238 D HA 0.009 4.649 4.640 0.000 0.000 0.224 238 D C 1.246 177.574 176.300 0.047 0.000 1.029 238 D CA 0.896 54.912 54.000 0.027 0.000 0.879 238 D CB 0.219 41.005 40.800 -0.022 0.000 0.906 238 D HN 0.355 nan 8.370 nan 0.000 0.528 239 G N -0.431 108.424 108.800 0.091 0.000 2.175 239 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 239 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 239 G C 0.363 175.329 174.900 0.109 0.000 0.982 239 G CA 0.256 45.408 45.100 0.087 0.000 0.641 239 G HN 0.449 nan 8.290 nan 0.000 0.527 240 T N 2.884 117.527 114.554 0.148 0.000 2.888 240 T HA 0.428 4.778 4.350 0.000 0.000 0.301 240 T C -2.024 172.832 174.700 0.262 0.000 1.001 240 T CA -0.133 62.069 62.100 0.170 0.000 1.147 240 T CB 1.223 70.149 68.868 0.096 0.000 0.931 240 T HN 0.089 nan 8.240 nan 0.000 0.541 241 P HA 0.202 nan 4.420 nan 0.000 0.265 241 P C -0.528 176.850 177.300 0.130 0.000 1.222 241 P CA -0.195 62.973 63.100 0.112 0.000 0.767 241 P CB 0.275 32.020 31.700 0.075 0.000 0.801 242 A N 3.340 126.171 122.820 0.018 0.000 3.029 242 A HA 0.205 4.525 4.320 0.000 0.000 0.251 242 A C 0.937 178.493 177.584 -0.046 0.000 1.749 242 A CA -0.125 51.841 52.037 -0.118 0.000 1.386 242 A CB -1.299 17.463 19.000 -0.395 0.000 1.043 242 A HN 0.535 nan 8.150 nan 0.000 0.638 243 T N -2.497 112.074 114.554 0.027 0.000 2.813 243 T HA 0.234 4.584 4.350 0.000 0.000 0.297 243 T C 1.598 176.302 174.700 0.007 0.000 1.036 243 T CA 0.334 62.447 62.100 0.022 0.000 1.044 243 T CB 0.690 69.583 68.868 0.042 0.000 0.993 243 T HN 0.767 nan 8.240 nan 0.000 0.535 244 T N -0.930 113.614 114.554 -0.017 0.000 2.746 244 T HA -0.188 4.162 4.350 0.000 0.000 0.267 244 T C 2.172 176.834 174.700 -0.063 0.000 1.039 244 T CA 1.578 63.637 62.100 -0.069 0.000 1.142 244 T CB -1.174 67.623 68.868 -0.118 0.000 0.866 244 T HN 0.797 nan 8.240 nan 0.000 0.444 245 S N 1.083 116.773 115.700 -0.017 0.000 2.406 245 S HA -0.122 4.348 4.470 0.000 0.000 0.228 245 S C 2.240 176.941 174.600 0.168 0.000 1.020 245 S CA 1.051 59.282 58.200 0.052 0.000 0.965 245 S CB -0.613 62.661 63.200 0.123 0.000 0.798 245 S HN 0.539 nan 8.310 nan 0.000 0.488 246 Q N 1.425 121.301 119.800 0.126 0.000 2.079 246 Q HA 0.110 4.451 4.340 0.000 0.000 0.200 246 Q C 2.122 178.252 176.000 0.217 0.000 0.974 246 Q CA 1.705 57.607 55.803 0.164 0.000 0.840 246 Q CB -0.564 28.284 28.738 0.182 0.000 0.898 246 Q HN 0.659 nan 8.270 nan 0.000 0.430 247 M N -0.716 118.991 119.600 0.179 0.000 2.132 247 M HA -0.097 4.383 4.480 0.000 0.000 0.263 247 M C 2.162 178.554 176.300 0.154 0.000 1.065 247 M CA 1.463 56.873 55.300 0.184 0.000 1.122 247 M CB -0.364 32.264 32.600 0.046 0.000 1.365 247 M HN 0.346 nan 8.290 nan 0.000 0.411 248 A N 0.304 123.181 122.820 0.095 0.000 1.933 248 A HA -0.177 4.143 4.320 0.000 0.000 0.218 248 A C 2.242 180.055 177.584 0.383 0.000 1.175 248 A CA 1.612 53.702 52.037 0.089 0.000 0.628 248 A CB -0.615 18.227 19.000 -0.264 0.000 0.814 248 A HN 0.350 nan 8.150 nan 0.000 0.444 249 K N -0.150 120.526 120.400 0.460 0.000 2.057 249 K HA -0.181 4.140 4.320 0.000 0.000 0.206 249 K C 1.182 178.002 176.600 0.367 0.000 1.050 249 K CA 1.783 58.314 56.287 0.408 0.000 0.935 249 K CB -0.350 32.215 32.500 0.108 0.000 0.715 249 K HN 0.420 nan 8.250 nan 0.000 0.439 250 D N 0.611 121.163 120.400 0.253 0.000 2.097 250 D HA -0.130 4.510 4.640 0.000 0.000 0.197 250 D C 2.005 178.431 176.300 0.211 0.000 0.984 250 D CA 1.576 55.690 54.000 0.191 0.000 0.826 250 D CB -0.211 40.667 40.800 0.130 0.000 0.973 250 D HN 0.196 nan 8.370 nan 0.000 0.460 251 V N -0.121 119.923 119.914 0.217 0.000 2.427 251 V HA -0.168 3.952 4.120 0.000 0.000 0.248 251 V C 2.327 178.553 176.094 0.220 0.000 1.051 251 V CA 1.688 64.129 62.300 0.235 0.000 1.048 251 V CB -1.451 30.480 31.823 0.180 0.000 0.666 251 V HN 0.037 nan 8.190 nan 0.000 0.456 252 T N 0.508 115.177 114.554 0.192 0.000 2.821 252 T HA -0.151 4.199 4.350 0.000 0.000 0.267 252 T C 1.976 176.647 174.700 -0.048 0.000 1.046 252 T CA 2.175 64.322 62.100 0.078 0.000 1.139 252 T CB -0.496 68.468 68.868 0.160 0.000 0.871 252 T HN 0.643 nan 8.240 nan 0.000 0.454 253 T N 1.847 116.439 114.554 0.062 0.000 2.777 253 T HA -0.020 4.331 4.350 0.000 0.000 0.266 253 T C 1.553 176.108 174.700 -0.243 0.000 1.040 253 T CA 0.911 62.966 62.100 -0.075 0.000 1.141 253 T CB -0.473 68.458 68.868 0.105 0.000 0.868 253 T HN 0.394 nan 8.240 nan 0.000 0.444 254 F N 1.915 121.768 119.950 -0.162 0.000 2.102 254 F HA 0.002 4.530 4.527 0.000 0.000 0.298 254 F C 1.861 177.621 175.800 -0.068 0.000 1.105 254 F CA 1.090 59.028 58.000 -0.104 0.000 1.239 254 F CB -0.574 38.434 39.000 0.013 0.000 0.991 254 F HN 0.039 nan 8.300 nan 0.000 0.474 255 L N 0.136 121.220 121.223 -0.232 0.000 2.141 255 L HA -0.226 4.114 4.340 0.000 0.000 0.209 255 L C 2.278 178.930 176.870 -0.362 0.000 1.094 255 L CA 1.696 56.332 54.840 -0.340 0.000 0.763 255 L CB -0.926 41.053 42.059 -0.134 0.000 0.908 255 L HN 0.342 nan 8.230 nan 0.000 0.437 256 N N -0.553 117.924 118.700 -0.370 0.000 2.188 256 N HA -0.250 4.490 4.740 0.000 0.000 0.184 256 N C 1.903 177.170 175.510 -0.405 0.000 1.018 256 N CA 0.980 53.813 53.050 -0.361 0.000 0.858 256 N CB -0.121 38.120 38.487 -0.410 0.000 0.989 256 N HN 0.352 nan 8.380 nan 0.000 0.426 257 W N 1.223 121.999 121.300 -0.874 0.000 2.388 257 W HA -0.104 4.556 4.660 0.000 0.000 0.294 257 W C 2.103 178.368 176.519 -0.424 0.000 1.212 257 W CA 0.650 57.553 57.345 -0.736 0.000 1.271 257 W CB -0.622 28.302 29.460 -0.894 0.000 1.126 257 W HN 0.076 nan 8.180 nan 0.000 0.535 258 C N 0.733 119.609 119.300 -0.707 0.000 2.413 258 C HA -0.111 4.349 4.460 0.000 0.000 0.277 258 C C 3.035 177.657 174.990 -0.614 0.000 1.265 258 C CA 1.759 60.285 59.018 -0.821 0.000 1.752 258 C CB -1.709 25.630 27.740 -0.667 0.000 1.998 258 C HN 0.506 nan 8.230 nan 0.000 0.489 259 A N -0.144 122.414 122.820 -0.437 0.000 1.970 259 A HA -0.010 4.310 4.320 0.000 0.000 0.216 259 A C 1.012 178.445 177.584 -0.252 0.000 1.170 259 A CA 0.917 52.781 52.037 -0.289 0.000 0.645 259 A CB -0.151 18.728 19.000 -0.201 0.000 0.816 259 A HN 0.743 nan 8.150 nan 0.000 0.447 260 E N -0.292 119.756 120.200 -0.253 0.000 3.386 260 E HA 0.140 4.491 4.350 0.000 0.000 0.236 260 E C -2.297 174.217 176.600 -0.143 0.000 1.227 260 E CA -1.656 54.668 56.400 -0.127 0.000 0.970 260 E CB 1.115 30.835 29.700 0.033 0.000 1.343 260 E HN 0.332 nan 8.360 nan 0.000 0.397 261 P HA -0.199 nan 4.420 nan 0.000 0.226 261 P C 1.063 178.387 177.300 0.039 0.000 1.153 261 P CA 1.093 63.930 63.100 -0.438 0.000 0.777 261 P CB 0.389 31.694 31.700 -0.659 0.000 0.794 262 E N -0.271 119.942 120.200 0.023 0.000 2.478 262 E HA -0.178 4.172 4.350 0.000 0.000 0.194 262 E C 1.797 178.447 176.600 0.084 0.000 1.045 262 E CA 0.263 56.699 56.400 0.061 0.000 0.868 262 E CB -1.406 28.297 29.700 0.006 0.000 0.885 262 E HN 0.349 nan 8.360 nan 0.000 0.505 263 H N 2.262 121.333 119.070 0.001 0.000 2.266 263 H HA -0.220 4.336 4.556 0.000 0.000 0.286 263 H C 0.750 176.007 175.328 -0.119 0.000 1.102 263 H CA 2.782 58.758 56.048 -0.121 0.000 1.182 263 H CB 0.043 29.601 29.762 -0.339 0.000 1.345 263 H HN 0.168 nan 8.280 nan 0.000 0.485 264 D N -0.096 120.363 120.400 0.099 0.000 2.117 264 D HA -0.131 4.509 4.640 0.000 0.000 0.197 264 D C 2.329 178.636 176.300 0.013 0.000 0.987 264 D CA 1.452 55.496 54.000 0.073 0.000 0.829 264 D CB -0.431 40.525 40.800 0.261 0.000 0.961 264 D HN 0.477 nan 8.370 nan 0.000 0.460 265 E N 0.826 121.054 120.200 0.046 0.000 2.107 265 E HA -0.121 4.229 4.350 0.000 0.000 0.191 265 E C 2.009 178.599 176.600 -0.017 0.000 0.982 265 E CA 0.817 57.232 56.400 0.026 0.000 0.809 265 E CB -0.026 29.703 29.700 0.048 0.000 0.756 265 E HN 0.163 nan 8.360 nan 0.000 0.459 266 R N 0.451 120.921 120.500 -0.050 0.000 2.081 266 R HA -0.125 4.216 4.340 0.000 0.000 0.235 266 R C 2.042 178.282 176.300 -0.100 0.000 1.131 266 R CA 1.800 57.855 56.100 -0.075 0.000 0.960 266 R CB -0.081 30.161 30.300 -0.097 0.000 0.856 266 R HN 0.038 nan 8.270 nan 0.000 0.436 267 K N -0.090 120.212 120.400 -0.162 0.000 2.097 267 K HA -0.134 4.186 4.320 0.000 0.000 0.205 267 K C 2.305 178.879 176.600 -0.043 0.000 1.050 267 K CA 1.214 57.415 56.287 -0.143 0.000 0.938 267 K CB -0.142 32.218 32.500 -0.233 0.000 0.718 267 K HN 0.181 nan 8.250 nan 0.000 0.442 268 R N 1.281 121.767 120.500 -0.024 0.000 2.075 268 R HA -0.078 4.262 4.340 0.000 0.000 0.232 268 R C 2.149 178.458 176.300 0.014 0.000 1.126 268 R CA 1.084 57.193 56.100 0.015 0.000 0.963 268 R CB -0.177 30.133 30.300 0.017 0.000 0.858 268 R HN 0.139 nan 8.270 nan 0.000 0.435 269 L N -0.262 120.960 121.223 -0.001 0.000 2.141 269 L HA -0.050 4.290 4.340 0.000 0.000 0.209 269 L C 2.542 179.412 176.870 0.001 0.000 1.094 269 L CA 1.208 56.048 54.840 0.000 0.000 0.763 269 L CB -0.668 41.388 42.059 -0.006 0.000 0.908 269 L HN 0.444 nan 8.230 nan 0.000 0.437 270 G N 0.253 109.048 108.800 -0.009 0.000 2.422 270 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 270 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 270 G C 1.572 176.485 174.900 0.022 0.000 1.146 270 G CA 0.553 45.647 45.100 -0.009 0.000 0.769 270 G HN 0.207 nan 8.290 nan 0.000 0.547 271 L N 0.603 121.858 121.223 0.052 0.000 2.056 271 L HA 0.090 4.430 4.340 0.000 0.000 0.207 271 L C 2.719 179.625 176.870 0.060 0.000 1.078 271 L CA 1.876 56.775 54.840 0.098 0.000 0.749 271 L CB -0.487 41.653 42.059 0.136 0.000 0.901 271 L HN 0.139 nan 8.230 nan 0.000 0.433 272 K N -1.298 119.124 120.400 0.037 0.000 2.026 272 K HA -0.127 4.193 4.320 0.000 0.000 0.208 272 K C 1.872 178.486 176.600 0.023 0.000 1.048 272 K CA 1.927 58.228 56.287 0.024 0.000 0.929 272 K CB -0.502 32.007 32.500 0.016 0.000 0.713 272 K HN 0.381 nan 8.250 nan 0.000 0.439 273 T N 1.141 115.707 114.554 0.019 0.000 2.746 273 T HA -0.096 4.254 4.350 0.000 0.000 0.267 273 T C 2.079 176.791 174.700 0.019 0.000 1.039 273 T CA 1.160 63.269 62.100 0.015 0.000 1.142 273 T CB -0.179 68.692 68.868 0.005 0.000 0.866 273 T HN -0.054 nan 8.240 nan 0.000 0.444 274 V N 1.150 121.078 119.914 0.025 0.000 2.427 274 V HA -0.065 4.055 4.120 0.000 0.000 0.248 274 V C 2.353 178.472 176.094 0.043 0.000 1.051 274 V CA 1.164 63.482 62.300 0.029 0.000 1.048 274 V CB -0.577 31.266 31.823 0.033 0.000 0.666 274 V HN 0.470 nan 8.190 nan 0.000 0.456 275 I N -0.344 120.254 120.570 0.046 0.000 2.202 275 I HA -0.244 3.927 4.170 0.000 0.000 0.242 275 I C 2.288 178.428 176.117 0.039 0.000 1.091 275 I CA 1.819 63.145 61.300 0.044 0.000 1.368 275 I CB -0.280 37.741 38.000 0.035 0.000 1.058 275 I HN 0.216 nan 8.210 nan 0.000 0.410 276 I N 0.465 121.054 120.570 0.032 0.000 2.179 276 I HA -0.308 3.863 4.170 0.000 0.000 0.242 276 I C 2.448 178.590 176.117 0.043 0.000 1.088 276 I CA 1.527 62.846 61.300 0.030 0.000 1.357 276 I CB -0.265 37.748 38.000 0.023 0.000 1.051 276 I HN 0.211 nan 8.210 nan 0.000 0.409 277 L N -0.325 120.924 121.223 0.044 0.000 2.093 277 L HA -0.168 4.172 4.340 0.000 0.000 0.208 277 L C 2.657 179.583 176.870 0.094 0.000 1.085 277 L CA 1.021 55.894 54.840 0.055 0.000 0.755 277 L CB -0.439 41.637 42.059 0.029 0.000 0.904 277 L HN 0.166 nan 8.230 nan 0.000 0.435 278 S N -0.699 115.055 115.700 0.089 0.000 2.368 278 S HA -0.152 4.318 4.470 0.000 0.000 0.224 278 S C 2.204 176.891 174.600 0.146 0.000 1.029 278 S CA 1.488 59.770 58.200 0.136 0.000 0.988 278 S CB -0.060 63.200 63.200 0.101 0.000 0.838 278 S HN 0.364 nan 8.310 nan 0.000 0.462 279 S N 1.601 117.355 115.700 0.089 0.000 2.368 279 S HA 0.004 4.475 4.470 0.000 0.000 0.224 279 S C 1.749 176.389 174.600 0.066 0.000 1.029 279 S CA 0.719 58.955 58.200 0.059 0.000 0.988 279 S CB -0.378 62.841 63.200 0.032 0.000 0.838 279 S HN 0.202 nan 8.310 nan 0.000 0.462 280 L N 0.682 121.955 121.223 0.083 0.000 2.042 280 L HA -0.071 4.269 4.340 0.000 0.000 0.210 280 L C 2.105 179.054 176.870 0.133 0.000 1.076 280 L CA 1.691 56.584 54.840 0.088 0.000 0.749 280 L CB -1.461 40.648 42.059 0.084 0.000 0.893 280 L HN 0.375 nan 8.230 nan 0.000 0.432 281 Y N -0.067 120.252 120.300 0.031 0.000 2.145 281 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 281 Y C 2.396 178.325 175.900 0.049 0.000 1.145 281 Y CA 1.586 59.708 58.100 0.035 0.000 1.148 281 Y CB -0.444 38.032 38.460 0.026 0.000 0.981 281 Y HN 0.111 nan 8.280 nan 0.000 0.507 282 L N -1.041 120.114 121.223 -0.114 0.000 2.056 282 L HA -0.221 4.119 4.340 0.000 0.000 0.207 282 L C 2.350 179.186 176.870 -0.057 0.000 1.078 282 L CA 0.672 55.406 54.840 -0.177 0.000 0.749 282 L CB -0.720 41.312 42.059 -0.044 0.000 0.901 282 L HN 0.245 nan 8.230 nan 0.000 0.433 283 L N 0.075 121.299 121.223 0.000 0.000 2.046 283 L HA -0.198 4.142 4.340 0.000 0.000 0.208 283 L C 2.964 179.888 176.870 0.090 0.000 1.077 283 L CA 2.199 57.063 54.840 0.040 0.000 0.747 283 L CB -1.107 40.962 42.059 0.017 0.000 0.896 283 L HN 0.399 nan 8.230 nan 0.000 0.432 284 S N -1.133 114.599 115.700 0.054 0.000 2.399 284 S HA -0.158 4.312 4.470 0.000 0.000 0.231 284 S C 2.085 176.717 174.600 0.053 0.000 1.022 284 S CA 1.161 59.404 58.200 0.073 0.000 0.983 284 S CB -0.736 62.514 63.200 0.083 0.000 0.803 284 S HN 0.412 nan 8.310 nan 0.000 0.480 285 I N -0.401 120.146 120.570 -0.038 0.000 2.202 285 I HA -0.099 4.071 4.170 0.000 0.000 0.242 285 I C 2.451 178.586 176.117 0.029 0.000 1.091 285 I CA 1.567 62.823 61.300 -0.073 0.000 1.368 285 I CB -0.360 37.514 38.000 -0.209 0.000 1.058 285 I HN 0.395 nan 8.210 nan 0.000 0.410 286 W N 1.049 122.316 121.300 -0.054 0.000 2.355 286 W HA -0.208 4.452 4.660 0.000 0.000 0.309 286 W C 2.460 179.016 176.519 0.061 0.000 1.206 286 W CA 1.519 58.863 57.345 -0.002 0.000 1.284 286 W CB -0.181 29.268 29.460 -0.019 0.000 1.145 286 W HN -0.181 nan 8.180 nan 0.000 0.502 287 V N 1.326 121.523 119.914 0.471 0.000 2.343 287 V HA -0.345 3.775 4.120 0.000 0.000 0.247 287 V C 2.613 178.876 176.094 0.283 0.000 1.051 287 V CA 2.227 64.769 62.300 0.403 0.000 1.036 287 V CB -1.032 30.949 31.823 0.263 0.000 0.654 287 V HN 0.143 nan 8.190 nan 0.000 0.451 288 K N 0.851 121.361 120.400 0.183 0.000 2.026 288 K HA -0.215 4.105 4.320 0.000 0.000 0.208 288 K C 2.171 178.860 176.600 0.148 0.000 1.048 288 K CA 1.791 58.181 56.287 0.172 0.000 0.929 288 K CB -0.258 32.269 32.500 0.044 0.000 0.713 288 K HN 0.440 nan 8.250 nan 0.000 0.439 289 K N -0.424 119.965 120.400 -0.018 0.000 2.063 289 K HA -0.157 4.163 4.320 0.000 0.000 0.208 289 K C 2.161 178.718 176.600 -0.072 0.000 1.048 289 K CA 1.637 57.860 56.287 -0.106 0.000 0.928 289 K CB -0.323 32.010 32.500 -0.278 0.000 0.713 289 K HN 0.134 nan 8.250 nan 0.000 0.442 290 F N 2.293 122.090 119.950 -0.255 0.000 2.102 290 F HA -0.190 4.337 4.527 0.000 0.000 0.298 290 F C 1.854 177.653 175.800 -0.002 0.000 1.105 290 F CA 1.544 59.433 58.000 -0.186 0.000 1.239 290 F CB 0.070 39.002 39.000 -0.113 0.000 0.991 290 F HN -0.175 nan 8.300 nan 0.000 0.474 291 K N -1.174 119.331 120.400 0.176 0.000 2.209 291 K HA -0.206 4.114 4.320 0.000 0.000 0.204 291 K C 1.461 178.033 176.600 -0.047 0.000 1.048 291 K CA 1.621 57.947 56.287 0.065 0.000 0.940 291 K CB -0.392 32.226 32.500 0.197 0.000 0.729 291 K HN 0.385 nan 8.250 nan 0.000 0.451 292 W N 0.089 121.315 121.300 -0.123 0.000 3.211 292 W HA 0.214 4.874 4.660 0.000 0.000 0.292 292 W C 1.970 178.399 176.519 -0.149 0.000 1.268 292 W CA 0.074 57.353 57.345 -0.111 0.000 1.702 292 W CB 0.047 29.462 29.460 -0.074 0.000 1.092 292 W HN 0.026 nan 8.180 nan 0.000 0.643 293 A N 0.393 123.190 122.820 -0.038 0.000 1.948 293 A HA -0.144 4.176 4.320 0.000 0.000 0.220 293 A C 2.286 179.806 177.584 -0.107 0.000 1.177 293 A CA 2.136 54.108 52.037 -0.108 0.000 0.636 293 A CB -1.250 17.609 19.000 -0.235 0.000 0.815 293 A HN 0.303 nan 8.150 nan 0.000 0.449 294 G N -0.315 108.393 108.800 -0.153 0.000 2.402 294 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 294 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 294 G C 1.368 176.210 174.900 -0.097 0.000 1.162 294 G CA 1.037 46.054 45.100 -0.138 0.000 0.777 294 G HN 0.372 nan 8.290 nan 0.000 0.539 295 I N 0.791 121.312 120.570 -0.082 0.000 2.286 295 I HA -0.016 4.154 4.170 0.000 0.000 0.245 295 I C 2.517 178.677 176.117 0.072 0.000 1.104 295 I CA 0.889 62.172 61.300 -0.029 0.000 1.397 295 I CB -0.716 37.223 38.000 -0.101 0.000 1.072 295 I HN 0.086 nan 8.210 nan 0.000 0.417 296 K N 0.652 121.123 120.400 0.118 0.000 2.097 296 K HA -0.115 4.205 4.320 0.000 0.000 0.206 296 K C 1.723 178.354 176.600 0.052 0.000 1.049 296 K CA 1.804 58.159 56.287 0.114 0.000 0.933 296 K CB -0.479 32.081 32.500 0.101 0.000 0.717 296 K HN 0.487 nan 8.250 nan 0.000 0.442 297 T N -1.959 112.600 114.554 0.009 0.000 3.105 297 T HA 0.135 4.486 4.350 0.000 0.000 0.253 297 T C 0.704 175.383 174.700 -0.035 0.000 1.047 297 T CA -0.428 61.665 62.100 -0.012 0.000 0.944 297 T CB 0.153 69.002 68.868 -0.032 0.000 1.016 297 T HN -0.005 nan 8.240 nan 0.000 0.544 298 R N 1.532 122.007 120.500 -0.042 0.000 2.585 298 R HA 0.257 4.598 4.340 0.000 0.000 0.275 298 R C -0.612 175.595 176.300 -0.154 0.000 1.018 298 R CA 0.390 56.407 56.100 -0.137 0.000 1.072 298 R CB 0.314 30.537 30.300 -0.128 0.000 0.953 298 R HN 0.253 nan 8.270 nan 0.000 0.419 299 K N 3.190 123.417 120.400 -0.289 0.000 2.324 299 K HA 0.359 4.679 4.320 0.000 0.000 0.253 299 K C -1.406 174.972 176.600 -0.369 0.000 0.932 299 K CA -0.461 55.712 56.287 -0.189 0.000 0.799 299 K CB 1.444 33.895 32.500 -0.082 0.000 1.154 299 K HN 0.289 nan 8.250 nan 0.000 0.425 300 F N 1.586 121.546 119.950 0.017 0.000 2.522 300 F HA 0.551 5.078 4.527 0.000 0.000 0.324 300 F C -0.207 175.622 175.800 0.048 0.000 1.077 300 F CA -1.006 57.012 58.000 0.030 0.000 0.944 300 F CB 1.863 40.877 39.000 0.024 0.000 1.175 300 F HN 0.132 nan 8.300 nan 0.000 0.468 301 V N 0.234 120.297 119.914 0.249 0.000 2.841 301 V HA 0.648 4.768 4.120 0.000 0.000 0.310 301 V C -1.732 174.524 176.094 0.270 0.000 1.090 301 V CA -0.923 61.495 62.300 0.196 0.000 0.930 301 V CB 1.958 33.842 31.823 0.103 0.000 1.014 301 V HN 0.622 nan 8.190 nan 0.000 0.425 302 F N 3.838 123.824 119.950 0.061 0.000 2.467 302 F HA 0.681 5.208 4.527 0.000 0.000 0.336 302 F C -0.268 175.549 175.800 0.028 0.000 1.123 302 F CA -0.995 57.031 58.000 0.044 0.000 0.964 302 F CB 1.911 40.930 39.000 0.031 0.000 1.136 302 F HN 0.666 nan 8.300 nan 0.000 0.447 303 N N 7.246 125.604 118.700 -0.571 0.000 2.573 303 N HA 0.269 5.009 4.740 0.000 0.000 0.262 303 N C -2.787 172.234 175.510 -0.815 0.000 1.029 303 N CA -1.311 51.428 53.050 -0.519 0.000 0.882 303 N CB 1.719 40.068 38.487 -0.230 0.000 1.204 303 N HN 0.292 nan 8.380 nan 0.000 0.519 304 P HA 0.064 nan 4.420 nan 0.000 0.256 304 P C -2.158 174.967 177.300 -0.292 0.000 1.173 304 P CA -0.277 62.449 63.100 -0.624 0.000 0.768 304 P CB -0.116 31.412 31.700 -0.287 0.000 0.758 305 P HA 0.047 nan 4.420 nan 0.000 0.268 305 P C -0.259 177.008 177.300 -0.055 0.000 1.208 305 P CA 0.047 63.096 63.100 -0.085 0.000 0.777 305 P CB 0.533 32.221 31.700 -0.020 0.000 0.875 306 K N 2.869 123.244 120.400 -0.041 0.000 2.368 306 K HA 0.159 4.479 4.320 0.000 0.000 0.282 306 K C -2.014 174.578 176.600 -0.013 0.000 1.035 306 K CA -1.167 55.103 56.287 -0.028 0.000 0.973 306 K CB -0.412 32.073 32.500 -0.024 0.000 0.957 306 K HN 0.335 nan 8.250 nan 0.000 0.474 307 P HA 0.068 nan 4.420 nan 0.000 0.263 307 P C -1.130 176.170 177.300 -0.000 0.000 1.345 307 P CA 0.320 63.419 63.100 -0.000 0.000 1.119 307 P CB 0.317 32.017 31.700 0.000 0.000 1.363 308 R N 2.586 123.087 120.500 0.002 0.000 3.072 308 R HA 0.340 4.681 4.340 0.000 0.000 0.293 308 R C -0.878 175.425 176.300 0.004 0.000 1.210 308 R CA -0.607 55.494 56.100 0.002 0.000 1.121 308 R CB 0.955 31.254 30.300 -0.001 0.000 1.286 308 R HN 0.191 nan 8.270 nan 0.000 0.393 309 K N 0.000 120.403 120.400 0.005 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.291 56.287 0.007 0.000 0.838 309 K CB 0.000 32.506 32.500 0.010 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543