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 2ibz_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 FNPPK 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 0.000 176.252 176.300 -0.080 0.000 1.140 62 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 62 M CB 0.000 32.310 32.600 -0.483 0.000 1.302 63 T N 1.014 115.502 114.554 -0.110 0.000 2.932 63 T HA 0.435 4.798 4.350 0.023 0.000 0.312 63 T C 1.064 175.767 174.700 0.005 0.000 1.071 63 T CA 0.178 62.259 62.100 -0.032 0.000 1.128 63 T CB 1.067 69.916 68.868 -0.031 0.000 0.984 63 T HN 0.832 nan 8.240 nan 0.000 0.549 64 A N 2.608 125.469 122.820 0.068 0.000 1.940 64 A HA 0.116 4.449 4.320 0.023 0.000 0.219 64 A C 2.670 180.296 177.584 0.070 0.000 1.176 64 A CA 1.893 53.990 52.037 0.100 0.000 0.631 64 A CB -1.478 17.564 19.000 0.070 0.000 0.814 64 A HN 1.289 nan 8.150 nan 0.000 0.446 65 A N -0.313 122.531 122.820 0.039 0.000 1.877 65 A HA -0.169 4.165 4.320 0.023 0.000 0.216 65 A C 1.927 179.509 177.584 -0.002 0.000 1.186 65 A CA 1.665 53.726 52.037 0.039 0.000 0.620 65 A CB -0.526 18.509 19.000 0.057 0.000 0.822 65 A HN 0.626 nan 8.150 nan 0.000 0.443 66 E N -1.238 118.929 120.200 -0.055 0.000 2.106 66 E HA -0.176 4.187 4.350 0.023 0.000 0.192 66 E C 1.973 178.487 176.600 -0.144 0.000 0.984 66 E CA 1.078 57.404 56.400 -0.124 0.000 0.806 66 E CB -0.193 29.393 29.700 -0.189 0.000 0.750 66 E HN 0.673 nan 8.360 nan 0.000 0.458 67 H N -0.462 118.580 119.070 -0.046 0.000 2.363 67 H HA 0.094 4.664 4.556 0.023 0.000 0.301 67 H C 1.110 176.404 175.328 -0.055 0.000 1.074 67 H CA 1.379 57.394 56.048 -0.056 0.000 1.354 67 H CB 0.141 29.880 29.762 -0.038 0.000 1.397 67 H HN 0.229 nan 8.280 nan 0.000 0.516 68 G N 0.106 108.962 108.800 0.094 0.000 2.675 68 G HA2 -0.190 3.783 3.960 0.023 0.000 0.686 68 G HA3 -0.190 3.783 3.960 0.023 0.000 0.686 68 G C -0.610 174.339 174.900 0.081 0.000 1.215 68 G CA -0.318 44.813 45.100 0.052 0.000 0.777 68 G HN 0.302 nan 8.290 nan 0.000 0.638 69 L N 2.650 123.884 121.223 0.019 0.000 2.455 69 L HA 0.213 4.567 4.340 0.023 0.000 0.272 69 L C 1.396 178.396 176.870 0.216 0.000 1.174 69 L CA -0.675 54.174 54.840 0.014 0.000 0.869 69 L CB 0.615 42.484 42.059 -0.317 0.000 1.130 69 L HN 0.838 nan 8.230 nan 0.000 0.474 70 H N 4.895 124.045 119.070 0.133 0.000 2.929 70 H HA 0.140 4.709 4.556 0.023 0.000 0.317 70 H C -0.425 175.077 175.328 0.290 0.000 1.031 70 H CA -0.309 55.838 56.048 0.165 0.000 1.466 70 H CB 1.113 30.920 29.762 0.076 0.000 1.482 70 H HN 0.746 nan 8.280 nan 0.000 0.561 71 A N 7.965 130.671 122.820 -0.191 0.000 2.401 71 A HA 0.295 4.628 4.320 0.023 0.000 0.259 71 A C -2.124 175.192 177.584 -0.446 0.000 1.103 71 A CA -1.284 50.676 52.037 -0.129 0.000 0.789 71 A CB 0.132 19.141 19.000 0.014 0.000 1.035 71 A HN 0.674 nan 8.150 nan 0.000 0.491 72 P HA 0.380 nan 4.420 nan 0.000 0.276 72 P C -0.598 176.531 177.300 -0.287 0.000 1.261 72 P CA -0.323 62.635 63.100 -0.237 0.000 0.800 72 P CB 1.133 32.677 31.700 -0.260 0.000 1.066 73 A N 1.681 124.365 122.820 -0.226 0.000 2.391 73 A HA 0.388 4.722 4.320 0.023 0.000 0.316 73 A C -0.541 176.884 177.584 -0.266 0.000 1.381 73 A CA -0.382 51.574 52.037 -0.135 0.000 0.998 73 A CB -0.948 18.044 19.000 -0.014 0.000 1.147 73 A HN 0.369 nan 8.150 nan 0.000 0.545 74 Y N 1.071 121.328 120.300 -0.072 0.000 2.301 74 Y HA 0.361 4.924 4.550 0.023 0.000 0.328 74 Y C 1.156 176.833 175.900 -0.371 0.000 1.242 74 Y CA 0.152 58.040 58.100 -0.354 0.000 1.323 74 Y CB 1.132 39.127 38.460 -0.775 0.000 1.266 74 Y HN 0.703 nan 8.280 nan 0.000 0.527 75 A N 3.299 125.984 122.820 -0.224 0.000 3.056 75 A HA 0.196 4.529 4.320 0.023 0.000 0.274 75 A C -1.036 176.414 177.584 -0.223 0.000 1.661 75 A CA -0.632 51.310 52.037 -0.158 0.000 1.363 75 A CB -1.334 17.606 19.000 -0.100 0.000 1.139 75 A HN 0.720 nan 8.150 nan 0.000 0.598 76 W N 0.886 122.107 121.300 -0.132 0.000 2.223 76 W HA 0.178 4.852 4.660 0.023 0.000 0.334 76 W C 1.548 177.949 176.519 -0.197 0.000 1.334 76 W CA 0.508 57.702 57.345 -0.252 0.000 1.246 76 W CB 0.548 29.679 29.460 -0.549 0.000 1.184 76 W HN 0.728 nan 8.180 nan 0.000 0.563 77 S N 0.521 116.305 115.700 0.140 0.000 2.447 77 S HA -0.259 4.224 4.470 0.023 0.000 0.233 77 S C 1.187 175.922 174.600 0.226 0.000 1.006 77 S CA 1.448 59.745 58.200 0.162 0.000 0.957 77 S CB -0.770 62.540 63.200 0.184 0.000 0.773 77 S HN 0.738 nan 8.310 nan 0.000 0.507 78 H N 0.100 119.335 119.070 0.275 0.000 2.539 78 H HA 0.392 4.962 4.556 0.023 0.000 0.267 78 H C 0.373 175.812 175.328 0.185 0.000 0.982 78 H CA -0.315 55.866 56.048 0.222 0.000 1.146 78 H CB -0.718 29.147 29.762 0.171 0.000 1.382 78 H HN 0.377 nan 8.280 nan 0.000 0.577 79 N N 1.054 119.786 118.700 0.054 0.000 2.518 79 N HA 0.356 5.110 4.740 0.023 0.000 0.266 79 N C -0.196 175.352 175.510 0.063 0.000 1.196 79 N CA 0.486 53.573 53.050 0.062 0.000 0.947 79 N CB 0.812 39.335 38.487 0.061 0.000 1.098 79 N HN 0.641 nan 8.380 nan 0.000 0.450 80 G N 2.025 110.836 108.800 0.019 0.000 2.885 80 G HA2 -0.112 3.861 3.960 0.023 0.000 0.685 80 G HA3 -0.112 3.861 3.960 0.023 0.000 0.685 80 G C -2.134 172.692 174.900 -0.123 0.000 1.216 80 G CA -0.983 44.090 45.100 -0.045 0.000 0.790 80 G HN 0.364 nan 8.290 nan 0.000 0.631 81 P HA -0.060 nan 4.420 nan 0.000 0.218 81 P C 1.319 178.399 177.300 -0.368 0.000 1.148 81 P CA 1.344 64.181 63.100 -0.440 0.000 0.822 81 P CB -0.030 31.251 31.700 -0.698 0.000 0.784 82 F N -0.415 119.532 119.950 -0.005 0.000 2.727 82 F HA 0.160 4.701 4.527 0.023 0.000 0.302 82 F C 1.025 176.832 175.800 0.012 0.000 1.097 82 F CA -0.344 57.654 58.000 -0.004 0.000 1.330 82 F CB -0.077 38.928 39.000 0.008 0.000 1.084 82 F HN -0.224 nan 8.300 nan 0.000 0.578 83 E N 1.589 121.872 120.200 0.139 0.000 2.174 83 E HA 0.196 4.560 4.350 0.023 0.000 0.282 83 E C 0.368 177.065 176.600 0.161 0.000 0.992 83 E CA -0.191 56.304 56.400 0.159 0.000 0.803 83 E CB 1.258 31.063 29.700 0.174 0.000 1.090 83 E HN 0.092 nan 8.360 nan 0.000 0.396 84 T N -0.507 114.161 114.554 0.190 0.000 2.824 84 T HA 0.485 4.848 4.350 0.023 0.000 0.277 84 T C 0.559 175.451 174.700 0.320 0.000 0.975 84 T CA -0.629 61.605 62.100 0.224 0.000 0.966 84 T CB 0.418 69.433 68.868 0.245 0.000 1.054 84 T HN 0.257 nan 8.240 nan 0.000 0.533 85 F N 0.520 120.643 119.950 0.288 0.000 2.440 85 F HA 0.208 4.749 4.527 0.023 0.000 0.323 85 F C 1.439 177.295 175.800 0.094 0.000 1.192 85 F CA -0.613 57.407 58.000 0.034 0.000 1.252 85 F CB 0.534 39.378 39.000 -0.259 0.000 1.214 85 F HN 0.591 nan 8.300 nan 0.000 0.578 86 D N 1.213 121.790 120.400 0.296 0.000 2.396 86 D HA 0.048 4.702 4.640 0.023 0.000 0.225 86 D C 0.851 177.202 176.300 0.085 0.000 1.121 86 D CA -0.083 54.046 54.000 0.215 0.000 0.853 86 D CB 0.343 41.256 40.800 0.188 0.000 1.043 86 D HN 0.556 nan 8.370 nan 0.000 0.500 87 H N 2.469 121.587 119.070 0.080 0.000 2.491 87 H HA -0.089 4.481 4.556 0.023 0.000 0.290 87 H C 1.600 176.896 175.328 -0.052 0.000 1.050 87 H CA 1.071 57.117 56.048 -0.004 0.000 1.309 87 H CB 0.543 30.300 29.762 -0.009 0.000 1.392 87 H HN 0.530 nan 8.280 nan 0.000 0.554 88 A N 0.351 123.206 122.820 0.058 0.000 1.898 88 A HA -0.143 4.191 4.320 0.023 0.000 0.216 88 A C 2.653 180.196 177.584 -0.067 0.000 1.181 88 A CA 1.491 53.513 52.037 -0.025 0.000 0.620 88 A CB -0.567 18.419 19.000 -0.023 0.000 0.819 88 A HN 0.306 nan 8.150 nan 0.000 0.442 89 S N -0.450 115.232 115.700 -0.031 0.000 2.382 89 S HA -0.098 4.386 4.470 0.023 0.000 0.228 89 S C 1.865 176.449 174.600 -0.027 0.000 1.027 89 S CA 1.314 59.498 58.200 -0.027 0.000 0.991 89 S CB -0.538 62.692 63.200 0.050 0.000 0.823 89 S HN 0.493 nan 8.310 nan 0.000 0.469 90 I N 0.920 121.450 120.570 -0.067 0.000 2.179 90 I HA -0.170 4.013 4.170 0.023 0.000 0.242 90 I C 2.745 178.857 176.117 -0.009 0.000 1.088 90 I CA 1.349 62.617 61.300 -0.053 0.000 1.357 90 I CB -0.423 37.413 38.000 -0.273 0.000 1.051 90 I HN 0.297 nan 8.210 nan 0.000 0.409 91 R N 1.239 121.696 120.500 -0.071 0.000 2.096 91 R HA -0.202 4.152 4.340 0.023 0.000 0.240 91 R C 2.507 178.778 176.300 -0.047 0.000 1.139 91 R CA 1.748 57.790 56.100 -0.097 0.000 0.952 91 R CB -0.151 30.025 30.300 -0.207 0.000 0.854 91 R HN 0.242 nan 8.270 nan 0.000 0.436 92 R N -0.805 119.623 120.500 -0.120 0.000 2.081 92 R HA -0.067 4.287 4.340 0.023 0.000 0.235 92 R C 2.396 178.693 176.300 -0.005 0.000 1.131 92 R CA 1.318 57.315 56.100 -0.172 0.000 0.960 92 R CB -0.536 29.442 30.300 -0.537 0.000 0.856 92 R HN 0.445 nan 8.270 nan 0.000 0.436 93 G N 0.106 108.904 108.800 -0.004 0.000 2.442 93 G HA2 -0.344 3.630 3.960 0.023 0.000 0.219 93 G HA3 -0.344 3.630 3.960 0.023 0.000 0.219 93 G C 1.239 175.960 174.900 -0.298 0.000 1.141 93 G CA 0.823 45.943 45.100 0.033 0.000 0.763 93 G HN 0.385 nan 8.290 nan 0.000 0.554 94 Y N 0.872 120.746 120.300 -0.711 0.000 2.165 94 Y HA -0.184 4.379 4.550 0.021 0.000 0.286 94 Y C 2.895 178.656 175.900 -0.231 0.000 1.155 94 Y CA 2.323 59.852 58.100 -0.952 0.000 1.164 94 Y CB -0.264 37.852 38.460 -0.572 0.000 0.978 94 Y HN 0.339 nan 8.280 nan 0.000 0.513 95 Q N -0.532 119.218 119.800 -0.083 0.000 2.084 95 Q HA -0.165 4.189 4.340 0.023 0.000 0.202 95 Q C 2.173 178.133 176.000 -0.067 0.000 0.978 95 Q CA 2.211 58.011 55.803 -0.004 0.000 0.844 95 Q CB -0.198 28.650 28.738 0.184 0.000 0.898 95 Q HN 0.437 nan 8.270 nan 0.000 0.426 96 V N 0.456 120.376 119.914 0.010 0.000 2.343 96 V HA -0.269 3.865 4.120 0.023 0.000 0.247 96 V C 2.016 178.074 176.094 -0.059 0.000 1.051 96 V CA 2.025 64.332 62.300 0.012 0.000 1.036 96 V CB -0.858 31.026 31.823 0.102 0.000 0.654 96 V HN 0.503 nan 8.190 nan 0.000 0.451 97 Y N 1.680 121.862 120.300 -0.197 0.000 2.145 97 Y HA -0.247 4.316 4.550 0.021 0.000 0.286 97 Y C 2.694 178.472 175.900 -0.203 0.000 1.145 97 Y CA 2.288 60.287 58.100 -0.167 0.000 1.148 97 Y CB -0.277 38.069 38.460 -0.190 0.000 0.981 97 Y HN 0.138 nan 8.280 nan 0.000 0.507 98 R N 0.960 121.136 120.500 -0.539 0.000 2.073 98 R HA -0.135 4.219 4.340 0.023 0.000 0.234 98 R C 1.949 178.087 176.300 -0.271 0.000 1.134 98 R CA 2.383 58.221 56.100 -0.436 0.000 0.952 98 R CB -0.614 29.499 30.300 -0.312 0.000 0.850 98 R HN 0.546 nan 8.270 nan 0.000 0.433 99 E N -1.090 118.997 120.200 -0.188 0.000 2.299 99 E HA -0.002 4.362 4.350 0.023 0.000 0.193 99 E C 1.297 177.828 176.600 -0.115 0.000 0.998 99 E CA 0.900 57.231 56.400 -0.115 0.000 0.851 99 E CB 0.465 30.123 29.700 -0.069 0.000 0.795 99 E HN 0.173 nan 8.360 nan 0.000 0.492 100 V N -0.692 119.138 119.914 -0.140 0.000 3.240 100 V HA -0.116 4.018 4.120 0.023 0.000 0.218 100 V C 2.171 178.195 176.094 -0.116 0.000 1.190 100 V CA 0.432 62.675 62.300 -0.096 0.000 1.280 100 V CB -0.397 31.394 31.823 -0.055 0.000 1.244 100 V HN 0.338 nan 8.190 nan 0.000 0.512 101 C N 1.905 121.129 119.300 -0.127 0.000 2.413 101 C HA -0.078 4.396 4.460 0.023 0.000 0.276 101 C C 3.075 177.961 174.990 -0.172 0.000 1.236 101 C CA 0.847 59.836 59.018 -0.048 0.000 1.735 101 C CB -1.542 26.267 27.740 0.114 0.000 2.031 101 C HN 0.640 nan 8.230 nan 0.000 0.474 102 A N 0.757 123.222 122.820 -0.592 0.000 2.139 102 A HA 0.041 4.375 4.320 0.023 0.000 0.221 102 A C 2.272 179.727 177.584 -0.216 0.000 1.159 102 A CA 1.919 53.651 52.037 -0.508 0.000 0.662 102 A CB -0.646 17.959 19.000 -0.658 0.000 0.796 102 A HN 0.684 nan 8.150 nan 0.000 0.463 103 A N -1.908 120.806 122.820 -0.177 0.000 2.066 103 A HA -0.012 4.322 4.320 0.023 0.000 0.218 103 A C 1.869 179.361 177.584 -0.154 0.000 1.157 103 A CA 1.639 53.587 52.037 -0.148 0.000 0.670 103 A CB -0.580 18.363 19.000 -0.096 0.000 0.804 103 A HN 0.694 nan 8.150 nan 0.000 0.453 104 C N -2.263 116.978 119.300 -0.097 0.000 3.637 104 C HA 0.334 4.808 4.460 0.023 0.000 0.439 104 C C 0.340 175.313 174.990 -0.028 0.000 1.443 104 C CA -0.736 58.282 59.018 -0.000 0.000 2.037 104 C CB -0.628 27.035 27.740 -0.129 0.000 2.957 104 C HN 0.521 nan 8.230 nan 0.000 0.669 105 H N 2.164 121.307 119.070 0.122 0.000 2.476 105 H HA 0.429 4.999 4.556 0.023 0.000 0.328 105 H C 0.164 175.613 175.328 0.201 0.000 1.073 105 H CA 0.241 56.394 56.048 0.174 0.000 1.229 105 H CB 1.699 31.587 29.762 0.210 0.000 1.432 105 H HN 0.386 nan 8.280 nan 0.000 0.477 106 S N 2.349 118.226 115.700 0.295 0.000 2.645 106 S HA 0.326 4.809 4.470 0.023 0.000 0.266 106 S C 0.295 174.994 174.600 0.166 0.000 1.258 106 S CA -0.760 57.558 58.200 0.197 0.000 0.990 106 S CB 1.301 64.576 63.200 0.126 0.000 0.967 106 S HN 0.415 nan 8.310 nan 0.000 0.556 107 L N 0.885 122.147 121.223 0.065 0.000 2.745 107 L HA 0.379 4.733 4.340 0.023 0.000 0.296 107 L C 0.063 176.893 176.870 -0.067 0.000 1.362 107 L CA 0.003 54.807 54.840 -0.061 0.000 0.724 107 L CB 0.298 42.235 42.059 -0.204 0.000 1.069 107 L HN 0.668 nan 8.230 nan 0.000 0.535 108 D N 0.299 120.673 120.400 -0.042 0.000 2.203 108 D HA -0.175 4.479 4.640 0.023 0.000 0.199 108 D C 1.439 177.682 176.300 -0.094 0.000 0.997 108 D CA 1.359 55.323 54.000 -0.060 0.000 0.863 108 D CB 0.254 41.011 40.800 -0.072 0.000 0.928 108 D HN 0.522 nan 8.370 nan 0.000 0.458 109 R N 0.015 120.460 120.500 -0.092 0.000 2.310 109 R HA 0.145 4.499 4.340 0.023 0.000 0.202 109 R C 0.104 176.445 176.300 0.068 0.000 0.933 109 R CA 0.024 56.076 56.100 -0.080 0.000 1.054 109 R CB 0.649 30.877 30.300 -0.119 0.000 0.985 109 R HN -0.002 nan 8.270 nan 0.000 0.489 110 V N 1.960 121.901 119.914 0.044 0.000 2.350 110 V HA 0.397 4.530 4.120 0.023 0.000 0.276 110 V C 0.305 176.362 176.094 -0.061 0.000 1.028 110 V CA -0.872 61.416 62.300 -0.019 0.000 0.860 110 V CB 1.161 32.919 31.823 -0.109 0.000 0.990 110 V HN 0.208 nan 8.190 nan 0.000 0.453 111 A N 3.940 126.653 122.820 -0.178 0.000 2.310 111 A HA 0.479 4.812 4.320 0.023 0.000 0.299 111 A C 0.490 177.939 177.584 -0.225 0.000 1.147 111 A CA -0.478 51.263 52.037 -0.494 0.000 0.818 111 A CB 0.288 18.832 19.000 -0.760 0.000 1.096 111 A HN 0.919 nan 8.150 nan 0.000 0.495 112 W N 1.193 122.419 121.300 -0.123 0.000 2.304 112 W HA -0.333 4.337 4.660 0.018 0.000 0.315 112 W C 2.489 178.976 176.519 -0.053 0.000 1.233 112 W CA 2.061 59.368 57.345 -0.064 0.000 1.261 112 W CB -0.151 29.267 29.460 -0.069 0.000 1.150 112 W HN 0.871 nan 8.180 nan 0.000 0.494 113 R N 0.060 120.651 120.500 0.151 0.000 2.170 113 R HA -0.176 4.178 4.340 0.023 0.000 0.242 113 R C 1.847 178.213 176.300 0.110 0.000 1.145 113 R CA 1.922 58.077 56.100 0.091 0.000 0.984 113 R CB -1.940 28.379 30.300 0.031 0.000 0.869 113 R HN 0.280 nan 8.270 nan 0.000 0.455 114 T N -1.028 113.608 114.554 0.136 0.000 3.007 114 T HA 0.008 4.371 4.350 0.023 0.000 0.270 114 T C 1.692 176.595 174.700 0.339 0.000 1.107 114 T CA 0.560 62.813 62.100 0.254 0.000 1.118 114 T CB -0.060 68.971 68.868 0.273 0.000 0.889 114 T HN 0.056 nan 8.240 nan 0.000 0.506 115 L N 1.284 122.630 121.223 0.205 0.000 2.156 115 L HA 0.229 4.582 4.340 0.023 0.000 0.208 115 L C 1.126 178.023 176.870 0.044 0.000 1.095 115 L CA 0.499 55.361 54.840 0.036 0.000 0.770 115 L CB -0.623 41.401 42.059 -0.059 0.000 0.914 115 L HN 0.161 nan 8.230 nan 0.000 0.439 116 V N 0.984 120.944 119.914 0.077 0.000 2.509 116 V HA 0.264 4.398 4.120 0.023 0.000 0.297 116 V C 1.486 177.619 176.094 0.064 0.000 1.014 116 V CA 0.944 63.283 62.300 0.065 0.000 1.127 116 V CB -0.229 31.628 31.823 0.057 0.000 0.925 116 V HN 0.688 nan 8.190 nan 0.000 0.480 117 G N 3.519 112.344 108.800 0.042 0.000 2.179 117 G HA2 -0.236 3.737 3.960 0.023 0.000 0.260 117 G HA3 -0.236 3.737 3.960 0.023 0.000 0.260 117 G C 0.424 175.339 174.900 0.025 0.000 0.977 117 G CA 0.389 45.505 45.100 0.026 0.000 0.641 117 G HN 0.657 nan 8.290 nan 0.000 0.533 118 V N 0.294 120.229 119.914 0.036 0.000 2.721 118 V HA 0.245 4.379 4.120 0.023 0.000 0.236 118 V C 2.271 178.398 176.094 0.055 0.000 1.116 118 V CA 2.554 64.886 62.300 0.052 0.000 1.148 118 V CB 0.605 32.343 31.823 -0.142 0.000 0.886 118 V HN 0.991 nan 8.190 nan 0.000 0.490 119 S N -1.938 113.740 115.700 -0.036 0.000 2.651 119 S HA 0.315 4.799 4.470 0.023 0.000 0.259 119 S C 0.272 174.791 174.600 -0.136 0.000 1.073 119 S CA -0.255 57.921 58.200 -0.041 0.000 1.090 119 S CB 0.335 63.519 63.200 -0.027 0.000 1.042 119 S HN 0.594 nan 8.310 nan 0.000 0.581 120 H N 1.534 120.542 119.070 -0.103 0.000 2.941 120 H HA 0.680 5.250 4.556 0.024 0.000 0.344 120 H C -0.154 175.144 175.328 -0.050 0.000 1.235 120 H CA -0.177 55.824 56.048 -0.079 0.000 1.149 120 H CB 1.199 30.897 29.762 -0.107 0.000 1.885 120 H HN 0.249 nan 8.280 nan 0.000 0.558 121 T N -1.940 112.667 114.554 0.089 0.000 2.902 121 T HA 0.086 4.450 4.350 0.023 0.000 0.280 121 T C 1.263 175.986 174.700 0.038 0.000 0.992 121 T CA -0.773 61.350 62.100 0.039 0.000 1.015 121 T CB 1.039 69.916 68.868 0.015 0.000 1.044 121 T HN 0.655 nan 8.240 nan 0.000 0.520 122 N N 0.560 119.272 118.700 0.020 0.000 2.149 122 N HA -0.178 4.575 4.740 0.023 0.000 0.188 122 N C 1.398 176.905 175.510 -0.004 0.000 1.019 122 N CA 1.708 54.764 53.050 0.010 0.000 0.857 122 N CB -0.158 38.332 38.487 0.005 0.000 0.997 122 N HN 0.683 nan 8.380 nan 0.000 0.426 123 E N 0.923 121.120 120.200 -0.004 0.000 2.047 123 E HA -0.088 4.275 4.350 0.023 0.000 0.191 123 E C 1.932 178.521 176.600 -0.017 0.000 0.987 123 E CA 1.023 57.415 56.400 -0.014 0.000 0.799 123 E CB -0.255 29.440 29.700 -0.009 0.000 0.752 123 E HN 0.482 nan 8.360 nan 0.000 0.449 124 E N 0.202 120.406 120.200 0.007 0.000 2.085 124 E HA -0.170 4.194 4.350 0.023 0.000 0.194 124 E C 2.092 178.673 176.600 -0.032 0.000 0.994 124 E CA 1.394 57.808 56.400 0.024 0.000 0.801 124 E CB -0.086 29.679 29.700 0.109 0.000 0.743 124 E HN 0.072 nan 8.360 nan 0.000 0.453 125 V N 1.085 120.971 119.914 -0.046 0.000 2.358 125 V HA -0.242 3.892 4.120 0.023 0.000 0.246 125 V C 2.412 178.389 176.094 -0.195 0.000 1.047 125 V CA 1.841 64.074 62.300 -0.112 0.000 1.035 125 V CB -0.501 31.308 31.823 -0.023 0.000 0.658 125 V HN 0.191 nan 8.190 nan 0.000 0.452 126 R N 0.486 120.907 120.500 -0.131 0.000 2.081 126 R HA -0.185 4.169 4.340 0.023 0.000 0.235 126 R C 2.129 178.320 176.300 -0.181 0.000 1.131 126 R CA 2.224 58.232 56.100 -0.153 0.000 0.960 126 R CB -0.355 29.892 30.300 -0.089 0.000 0.856 126 R HN 0.671 nan 8.270 nan 0.000 0.436 127 N N -0.357 118.261 118.700 -0.137 0.000 2.120 127 N HA -0.160 4.594 4.740 0.023 0.000 0.188 127 N C 1.870 177.277 175.510 -0.171 0.000 1.024 127 N CA 1.640 54.618 53.050 -0.120 0.000 0.852 127 N CB -0.073 38.373 38.487 -0.069 0.000 1.003 127 N HN 0.229 nan 8.380 nan 0.000 0.424 128 M N 0.627 120.091 119.600 -0.225 0.000 2.117 128 M HA -0.115 4.379 4.480 0.023 0.000 0.262 128 M C 2.408 178.392 176.300 -0.527 0.000 1.065 128 M CA 1.206 56.337 55.300 -0.283 0.000 1.114 128 M CB -0.304 32.136 32.600 -0.267 0.000 1.361 128 M HN 0.243 nan 8.290 nan 0.000 0.408 129 A N 0.240 122.533 122.820 -0.879 0.000 1.898 129 A HA -0.148 4.186 4.320 0.023 0.000 0.216 129 A C 1.866 179.324 177.584 -0.210 0.000 1.181 129 A CA 1.474 52.920 52.037 -0.985 0.000 0.620 129 A CB -0.651 17.710 19.000 -1.064 0.000 0.819 129 A HN 0.522 nan 8.150 nan 0.000 0.442 130 E N -0.125 119.966 120.200 -0.182 0.000 2.338 130 E HA -0.153 4.211 4.350 0.023 0.000 0.197 130 E C 1.416 177.989 176.600 -0.045 0.000 1.007 130 E CA 0.786 57.148 56.400 -0.064 0.000 0.849 130 E CB -0.111 29.541 29.700 -0.081 0.000 0.774 130 E HN 0.714 nan 8.360 nan 0.000 0.506 131 E N -0.338 119.791 120.200 -0.119 0.000 2.478 131 E HA -0.035 4.329 4.350 0.023 0.000 0.198 131 E C -0.303 176.043 176.600 -0.424 0.000 1.046 131 E CA 0.311 56.542 56.400 -0.282 0.000 0.870 131 E CB 0.188 29.641 29.700 -0.411 0.000 0.818 131 E HN 0.089 nan 8.360 nan 0.000 0.527 132 F N 0.664 120.660 119.950 0.076 0.000 2.522 132 F HA 0.308 4.845 4.527 0.018 0.000 0.324 132 F C 0.367 176.259 175.800 0.153 0.000 1.077 132 F CA -1.014 57.048 58.000 0.103 0.000 0.944 132 F CB 1.553 40.652 39.000 0.164 0.000 1.175 132 F HN -0.289 nan 8.300 nan 0.000 0.468 133 E N 1.644 121.973 120.200 0.216 0.000 2.204 133 E HA 0.421 4.785 4.350 0.023 0.000 0.276 133 E C -1.595 175.068 176.600 0.105 0.000 0.974 133 E CA -0.621 55.897 56.400 0.197 0.000 0.815 133 E CB 1.637 31.397 29.700 0.100 0.000 1.119 133 E HN 0.498 nan 8.360 nan 0.000 0.393 134 Y N 0.442 120.819 120.300 0.128 0.000 2.536 134 Y HA 0.187 4.752 4.550 0.023 0.000 0.347 134 Y C -0.028 175.923 175.900 0.086 0.000 1.000 134 Y CA -1.351 56.820 58.100 0.118 0.000 1.051 134 Y CB 1.483 40.021 38.460 0.130 0.000 1.259 134 Y HN 0.390 nan 8.280 nan 0.000 0.468 135 D N 1.798 122.334 120.400 0.227 0.000 2.455 135 D HA 0.017 4.671 4.640 0.023 0.000 0.241 135 D C -0.594 175.790 176.300 0.140 0.000 1.138 135 D CA 0.703 54.791 54.000 0.146 0.000 0.877 135 D CB 0.955 41.822 40.800 0.113 0.000 1.187 135 D HN 0.499 nan 8.370 nan 0.000 0.451 136 D N 0.473 120.933 120.400 0.101 0.000 2.506 136 D HA 0.207 4.860 4.640 0.023 0.000 0.254 136 D C -0.586 175.750 176.300 0.060 0.000 1.089 136 D CA -0.564 53.483 54.000 0.079 0.000 1.050 136 D CB 1.088 41.929 40.800 0.068 0.000 1.221 136 D HN 0.145 nan 8.370 nan 0.000 0.589 137 E N 0.966 121.194 120.200 0.048 0.000 2.373 137 E HA 0.252 4.616 4.350 0.023 0.000 0.267 137 E C -1.819 174.801 176.600 0.034 0.000 1.032 137 E CA -1.320 55.103 56.400 0.039 0.000 0.889 137 E CB 0.598 30.317 29.700 0.032 0.000 0.984 137 E HN 0.264 nan 8.360 nan 0.000 0.425 138 P HA -0.079 nan 4.420 nan 0.000 0.267 138 P C -0.689 176.625 177.300 0.023 0.000 1.200 138 P CA -0.209 62.907 63.100 0.027 0.000 0.772 138 P CB 0.530 32.244 31.700 0.024 0.000 0.855 139 D N 1.500 121.913 120.400 0.021 0.000 2.346 139 D HA -0.060 4.594 4.640 0.023 0.000 0.249 139 D C 1.237 177.547 176.300 0.016 0.000 1.308 139 D CA -0.152 53.859 54.000 0.018 0.000 0.987 139 D CB -0.005 40.805 40.800 0.017 0.000 1.114 139 D HN 0.318 nan 8.370 nan 0.000 0.529 140 E N -0.500 119.708 120.200 0.014 0.000 2.171 140 E HA -0.255 4.108 4.350 0.023 0.000 0.197 140 E C 1.630 178.237 176.600 0.011 0.000 0.997 140 E CA 1.394 57.801 56.400 0.012 0.000 0.810 140 E CB -0.299 29.407 29.700 0.010 0.000 0.738 140 E HN 0.612 nan 8.360 nan 0.000 0.467 141 Q N -1.002 118.805 119.800 0.012 0.000 2.319 141 Q HA 0.182 4.536 4.340 0.023 0.000 0.202 141 Q C 1.053 177.060 176.000 0.012 0.000 0.896 141 Q CA 0.421 56.231 55.803 0.011 0.000 0.942 141 Q CB 0.959 29.703 28.738 0.011 0.000 1.083 141 Q HN 0.418 nan 8.270 nan 0.000 0.510 142 G N 1.115 109.923 108.800 0.014 0.000 2.194 142 G HA2 -0.253 3.721 3.960 0.023 0.000 0.236 142 G HA3 -0.253 3.721 3.960 0.023 0.000 0.236 142 G C -0.169 174.741 174.900 0.017 0.000 0.987 142 G CA -0.122 44.988 45.100 0.015 0.000 0.635 142 G HN 0.378 nan 8.290 nan 0.000 0.520 143 N N 2.827 121.537 118.700 0.017 0.000 2.530 143 N HA 0.488 5.242 4.740 0.023 0.000 0.273 143 N C -2.038 173.485 175.510 0.022 0.000 1.173 143 N CA -0.767 52.294 53.050 0.018 0.000 0.967 143 N CB 1.222 39.719 38.487 0.016 0.000 1.109 143 N HN 0.205 nan 8.380 nan 0.000 0.453 144 P HA 0.065 nan 4.420 nan 0.000 0.272 144 P C -1.239 176.080 177.300 0.031 0.000 1.223 144 P CA 0.037 63.155 63.100 0.029 0.000 0.784 144 P CB 0.674 32.392 31.700 0.030 0.000 0.923 145 K N 0.022 120.445 120.400 0.038 0.000 2.546 145 K HA 0.486 4.820 4.320 0.023 0.000 0.264 145 K C -0.652 175.980 176.600 0.053 0.000 0.937 145 K CA -1.208 55.103 56.287 0.040 0.000 0.833 145 K CB 1.566 34.087 32.500 0.034 0.000 1.378 145 K HN 0.044 nan 8.250 nan 0.000 0.432 146 K N 1.505 121.938 120.400 0.056 0.000 2.362 146 K HA 0.443 4.776 4.320 0.023 0.000 0.245 146 K C -0.330 176.320 176.600 0.083 0.000 1.040 146 K CA -0.617 55.716 56.287 0.076 0.000 0.961 146 K CB 0.821 33.363 32.500 0.071 0.000 1.252 146 K HN 0.834 nan 8.250 nan 0.000 0.503 147 R N 0.369 120.938 120.500 0.115 0.000 2.644 147 R HA 0.242 4.596 4.340 0.023 0.000 0.257 147 R C -2.962 173.433 176.300 0.158 0.000 1.082 147 R CA -1.155 55.011 56.100 0.109 0.000 0.927 147 R CB 1.990 32.347 30.300 0.095 0.000 1.258 147 R HN 0.316 nan 8.270 nan 0.000 0.459 148 P HA 0.136 nan 4.420 nan 0.000 0.272 148 P C -0.120 177.266 177.300 0.144 0.000 1.230 148 P CA -0.018 63.162 63.100 0.133 0.000 0.788 148 P CB 0.706 32.437 31.700 0.051 0.000 0.949 149 G N 1.487 110.410 108.800 0.205 0.000 2.527 149 G HA2 0.397 4.371 3.960 0.023 0.000 0.248 149 G HA3 0.397 4.371 3.960 0.023 0.000 0.248 149 G C -0.227 174.579 174.900 -0.157 0.000 1.231 149 G CA -0.539 44.545 45.100 -0.027 0.000 0.838 149 G HN 0.569 nan 8.290 nan 0.000 0.570 150 K N 0.535 120.794 120.400 -0.235 0.000 2.346 150 K HA 0.481 4.815 4.320 0.023 0.000 0.238 150 K C 0.869 177.399 176.600 -0.116 0.000 1.039 150 K CA -1.051 55.143 56.287 -0.156 0.000 0.861 150 K CB 1.608 34.043 32.500 -0.108 0.000 1.278 150 K HN 0.225 nan 8.250 nan 0.000 0.460 151 L N 0.957 122.141 121.223 -0.065 0.000 2.191 151 L HA -0.159 4.195 4.340 0.023 0.000 0.212 151 L C 2.341 179.220 176.870 0.016 0.000 1.103 151 L CA 1.638 56.487 54.840 0.015 0.000 0.769 151 L CB -0.592 41.470 42.059 0.005 0.000 0.908 151 L HN 0.887 nan 8.230 nan 0.000 0.438 152 S N -2.175 113.497 115.700 -0.046 0.000 2.515 152 S HA -0.036 4.447 4.470 0.023 0.000 0.231 152 S C 0.680 175.180 174.600 -0.165 0.000 0.987 152 S CA -0.053 58.091 58.200 -0.093 0.000 0.936 152 S CB -0.337 62.826 63.200 -0.063 0.000 0.766 152 S HN 0.275 nan 8.310 nan 0.000 0.528 153 D N 0.774 121.111 120.400 -0.105 0.000 2.358 153 D HA 0.307 4.960 4.640 0.023 0.000 0.244 153 D C -0.771 175.430 176.300 -0.164 0.000 1.163 153 D CA -0.022 53.910 54.000 -0.113 0.000 0.945 153 D CB 0.380 40.949 40.800 -0.384 0.000 1.152 153 D HN 0.290 nan 8.370 nan 0.000 0.451 154 Y N 0.060 120.389 120.300 0.048 0.000 2.334 154 Y HA 0.301 4.863 4.550 0.021 0.000 0.328 154 Y C 0.808 176.595 175.900 -0.188 0.000 1.130 154 Y CA -0.740 57.296 58.100 -0.106 0.000 1.163 154 Y CB 0.807 39.241 38.460 -0.044 0.000 1.207 154 Y HN 0.130 nan 8.280 nan 0.000 0.471 155 I N 6.748 127.028 120.570 -0.483 0.000 2.845 155 I HA -0.077 4.107 4.170 0.023 0.000 0.290 155 I C -1.836 174.166 176.117 -0.193 0.000 1.202 155 I CA -1.136 59.786 61.300 -0.631 0.000 1.406 155 I CB 0.043 37.645 38.000 -0.664 0.000 1.383 155 I HN 0.327 nan 8.210 nan 0.000 0.549 156 P HA 0.136 nan 4.420 nan 0.000 0.274 156 P C -0.115 177.106 177.300 -0.132 0.000 1.231 156 P CA -0.243 62.746 63.100 -0.185 0.000 0.790 156 P CB 0.974 32.442 31.700 -0.386 0.000 0.951 157 G N 1.792 110.554 108.800 -0.064 0.000 2.462 157 G HA2 0.422 4.395 3.960 0.023 0.000 0.319 157 G HA3 0.422 4.395 3.960 0.023 0.000 0.319 157 G C -1.312 173.535 174.900 -0.087 0.000 1.171 157 G CA -1.262 43.823 45.100 -0.025 0.000 0.920 157 G HN 0.340 nan 8.290 nan 0.000 0.499 158 P HA -0.026 nan 4.420 nan 0.000 0.221 158 P C -0.518 176.429 177.300 -0.590 0.000 1.150 158 P CA 0.985 63.813 63.100 -0.453 0.000 0.800 158 P CB 0.162 31.433 31.700 -0.715 0.000 0.787 159 Y N -0.112 120.195 120.300 0.012 0.000 2.468 159 Y HA 0.346 4.907 4.550 0.018 0.000 0.342 159 Y C -0.826 175.078 175.900 0.006 0.000 1.021 159 Y CA -2.283 55.821 58.100 0.006 0.000 1.079 159 Y CB 0.694 39.154 38.460 0.001 0.000 1.226 159 Y HN -0.227 nan 8.280 nan 0.000 0.460 160 P HA -0.020 nan 4.420 nan 0.000 0.222 160 P C -0.930 176.418 177.300 0.080 0.000 1.153 160 P CA 1.064 64.217 63.100 0.088 0.000 0.798 160 P CB 0.488 32.230 31.700 0.070 0.000 0.796 161 N N -2.289 116.467 118.700 0.094 0.000 3.020 161 N HA 0.062 4.815 4.740 0.023 0.000 0.248 161 N C 0.567 176.097 175.510 0.034 0.000 1.480 161 N CA -0.845 52.237 53.050 0.055 0.000 0.874 161 N CB 0.650 39.157 38.487 0.033 0.000 1.433 161 N HN -0.312 nan 8.380 nan 0.000 0.530 162 E N -0.459 119.746 120.200 0.009 0.000 2.058 162 E HA -0.303 4.061 4.350 0.023 0.000 0.194 162 E C 0.916 177.479 176.600 -0.061 0.000 0.997 162 E CA 1.818 58.204 56.400 -0.024 0.000 0.801 162 E CB 0.003 29.695 29.700 -0.013 0.000 0.746 162 E HN 0.589 nan 8.360 nan 0.000 0.450 163 Q N 0.019 119.796 119.800 -0.039 0.000 2.135 163 Q HA -0.121 4.233 4.340 0.023 0.000 0.204 163 Q C 1.874 177.832 176.000 -0.071 0.000 0.981 163 Q CA 1.805 57.581 55.803 -0.046 0.000 0.856 163 Q CB -0.310 28.415 28.738 -0.022 0.000 0.902 163 Q HN 0.388 nan 8.270 nan 0.000 0.425 164 A N -0.130 122.654 122.820 -0.059 0.000 2.016 164 A HA 0.122 4.456 4.320 0.023 0.000 0.217 164 A C 2.130 179.553 177.584 -0.269 0.000 1.162 164 A CA 1.250 53.251 52.037 -0.060 0.000 0.662 164 A CB -0.538 18.496 19.000 0.058 0.000 0.812 164 A HN 0.347 nan 8.150 nan 0.000 0.450 165 A N -0.132 122.418 122.820 -0.450 0.000 1.930 165 A HA -0.034 4.299 4.320 0.023 0.000 0.215 165 A C 2.227 179.465 177.584 -0.576 0.000 1.176 165 A CA 1.095 52.522 52.037 -1.017 0.000 0.632 165 A CB -0.342 18.263 19.000 -0.659 0.000 0.819 165 A HN 0.488 nan 8.150 nan 0.000 0.445 166 R N -0.459 119.864 120.500 -0.294 0.000 2.075 166 R HA -0.031 4.322 4.340 0.023 0.000 0.232 166 R C 2.477 178.687 176.300 -0.149 0.000 1.126 166 R CA 1.098 57.092 56.100 -0.178 0.000 0.963 166 R CB -0.436 29.802 30.300 -0.104 0.000 0.858 166 R HN 0.488 nan 8.270 nan 0.000 0.435 167 A N 1.300 124.037 122.820 -0.138 0.000 1.940 167 A HA -0.119 4.215 4.320 0.023 0.000 0.219 167 A C 2.180 179.715 177.584 -0.083 0.000 1.176 167 A CA 1.788 53.773 52.037 -0.087 0.000 0.631 167 A CB -0.443 18.521 19.000 -0.059 0.000 0.814 167 A HN 0.392 nan 8.150 nan 0.000 0.446 168 A N -1.117 121.622 122.820 -0.133 0.000 2.238 168 A HA 0.116 4.450 4.320 0.023 0.000 0.208 168 A C 0.863 178.404 177.584 -0.072 0.000 1.177 168 A CA 0.425 52.420 52.037 -0.070 0.000 0.804 168 A CB -0.200 18.803 19.000 0.005 0.000 0.823 168 A HN 0.522 nan 8.150 nan 0.000 0.482 169 N N 0.509 119.146 118.700 -0.106 0.000 2.588 169 N HA 0.067 4.821 4.740 0.023 0.000 0.298 169 N C -0.768 174.708 175.510 -0.056 0.000 1.718 169 N CA -0.137 52.867 53.050 -0.078 0.000 0.888 169 N CB 0.726 39.150 38.487 -0.106 0.000 1.389 169 N HN 0.252 nan 8.380 nan 0.000 0.491 170 Q N -0.485 119.290 119.800 -0.043 0.000 2.480 170 Q HA -0.222 4.132 4.340 0.023 0.000 0.265 170 Q C 0.888 176.871 176.000 -0.028 0.000 1.072 170 Q CA 1.275 57.062 55.803 -0.027 0.000 1.018 170 Q CB -1.955 26.773 28.738 -0.016 0.000 1.433 170 Q HN 0.792 nan 8.270 nan 0.000 0.513 171 G N -1.953 106.820 108.800 -0.045 0.000 2.175 171 G HA2 -0.219 3.755 3.960 0.023 0.000 0.244 171 G HA3 -0.219 3.755 3.960 0.023 0.000 0.244 171 G C 0.286 175.163 174.900 -0.039 0.000 0.982 171 G CA 0.395 45.471 45.100 -0.040 0.000 0.641 171 G HN 1.136 nan 8.290 nan 0.000 0.527 172 A N -0.496 122.298 122.820 -0.044 0.000 2.286 172 A HA 0.841 5.174 4.320 0.023 0.000 0.286 172 A C -0.234 177.315 177.584 -0.057 0.000 1.097 172 A CA -0.218 51.800 52.037 -0.032 0.000 0.821 172 A CB 1.283 20.270 19.000 -0.021 0.000 1.076 172 A HN 1.325 nan 8.150 nan 0.000 0.490 173 L N 2.355 123.562 121.223 -0.027 0.000 2.318 173 L HA 0.525 4.878 4.340 0.023 0.000 0.277 173 L C -2.435 174.446 176.870 0.017 0.000 1.008 173 L CA -1.782 53.040 54.840 -0.031 0.000 0.846 173 L CB 1.269 43.321 42.059 -0.011 0.000 1.220 173 L HN 0.369 nan 8.230 nan 0.000 0.423 174 P HA 0.255 nan 4.420 nan 0.000 0.270 174 P C -2.480 174.955 177.300 0.225 0.000 1.242 174 P CA -0.794 62.348 63.100 0.071 0.000 0.768 174 P CB 0.013 31.591 31.700 -0.203 0.000 0.820 175 P HA 0.012 nan 4.420 nan 0.000 0.272 175 P C -0.279 177.157 177.300 0.227 0.000 1.230 175 P CA -0.066 63.150 63.100 0.193 0.000 0.788 175 P CB 0.948 32.728 31.700 0.134 0.000 0.949 176 D N 1.025 121.500 120.400 0.124 0.000 2.399 176 D HA 0.034 4.688 4.640 0.023 0.000 0.241 176 D C 0.678 176.982 176.300 0.007 0.000 1.133 176 D CA -0.053 53.998 54.000 0.085 0.000 0.890 176 D CB 0.723 41.542 40.800 0.032 0.000 1.201 176 D HN 0.284 nan 8.370 nan 0.000 0.432 177 L N 2.613 123.814 121.223 -0.037 0.000 2.667 177 L HA 0.020 4.374 4.340 0.023 0.000 0.232 177 L C 2.206 178.981 176.870 -0.158 0.000 1.138 177 L CA -0.198 54.573 54.840 -0.116 0.000 0.921 177 L CB 0.142 42.114 42.059 -0.145 0.000 1.180 177 L HN 0.281 nan 8.230 nan 0.000 0.487 178 S N 0.616 116.227 115.700 -0.149 0.000 2.400 178 S HA -0.070 4.414 4.470 0.023 0.000 0.232 178 S C 1.637 176.118 174.600 -0.198 0.000 1.025 178 S CA 1.305 59.387 58.200 -0.196 0.000 0.993 178 S CB 0.027 63.131 63.200 -0.161 0.000 0.808 178 S HN 0.413 nan 8.310 nan 0.000 0.478 179 L N -0.437 120.699 121.223 -0.145 0.000 2.966 179 L HA 0.351 4.705 4.340 0.023 0.000 0.262 179 L C 1.389 178.196 176.870 -0.104 0.000 1.165 179 L CA -0.090 54.671 54.840 -0.131 0.000 0.978 179 L CB 0.018 42.013 42.059 -0.106 0.000 1.337 179 L HN 0.129 nan 8.230 nan 0.000 0.563 180 I N 0.298 120.812 120.570 -0.093 0.000 2.229 180 I HA -0.328 3.855 4.170 0.023 0.000 0.250 180 I C 2.241 178.337 176.117 -0.035 0.000 1.096 180 I CA 1.648 62.917 61.300 -0.051 0.000 1.358 180 I CB -0.033 37.938 38.000 -0.049 0.000 1.047 180 I HN 0.015 nan 8.210 nan 0.000 0.422 181 V N -0.105 119.765 119.914 -0.072 0.000 2.427 181 V HA -0.257 3.876 4.120 0.023 0.000 0.248 181 V C 2.346 178.403 176.094 -0.062 0.000 1.051 181 V CA 1.778 64.041 62.300 -0.062 0.000 1.048 181 V CB -0.624 31.131 31.823 -0.113 0.000 0.666 181 V HN 0.398 nan 8.190 nan 0.000 0.456 182 K N -0.058 120.292 120.400 -0.083 0.000 2.314 182 K HA 0.193 4.527 4.320 0.023 0.000 0.198 182 K C 1.649 178.187 176.600 -0.103 0.000 1.045 182 K CA 0.821 57.054 56.287 -0.089 0.000 0.988 182 K CB 0.043 32.488 32.500 -0.091 0.000 0.783 182 K HN 0.410 nan 8.250 nan 0.000 0.484 183 A N 1.716 124.482 122.820 -0.089 0.000 2.359 183 A HA 0.096 4.430 4.320 0.023 0.000 0.240 183 A C -0.088 177.429 177.584 -0.111 0.000 1.306 183 A CA 0.027 52.007 52.037 -0.095 0.000 0.898 183 A CB 0.050 19.013 19.000 -0.062 0.000 0.956 183 A HN -0.007 nan 8.150 nan 0.000 0.497 184 R N -0.306 120.111 120.500 -0.137 0.000 2.566 184 R HA 0.267 4.620 4.340 0.023 0.000 0.271 184 R C -1.579 174.599 176.300 -0.204 0.000 1.071 184 R CA -0.642 55.349 56.100 -0.183 0.000 0.915 184 R CB 0.536 30.765 30.300 -0.117 0.000 1.228 184 R HN 0.500 nan 8.270 nan 0.000 0.449 185 H N -0.125 118.843 119.070 -0.170 0.000 2.848 185 H HA 0.284 4.853 4.556 0.023 0.000 0.341 185 H C 1.487 176.763 175.328 -0.086 0.000 1.060 185 H CA 2.159 58.143 56.048 -0.106 0.000 1.444 185 H CB 0.698 30.400 29.762 -0.100 0.000 1.446 185 H HN 0.934 nan 8.280 nan 0.000 0.583 186 G N 1.320 110.192 108.800 0.120 0.000 2.254 186 G HA2 -0.199 3.775 3.960 0.023 0.000 0.225 186 G HA3 -0.199 3.775 3.960 0.023 0.000 0.225 186 G C 1.051 176.035 174.900 0.141 0.000 1.003 186 G CA 0.286 45.474 45.100 0.146 0.000 0.622 186 G HN 1.322 nan 8.290 nan 0.000 0.507 187 G N -0.421 108.437 108.800 0.097 0.000 2.651 187 G HA2 -0.371 3.602 3.960 0.023 0.000 0.315 187 G HA3 -0.371 3.602 3.960 0.023 0.000 0.315 187 G C 1.573 176.503 174.900 0.049 0.000 1.258 187 G CA 2.172 47.298 45.100 0.043 0.000 1.002 187 G HN 1.453 nan 8.290 nan 0.000 0.551 188 C N 0.330 119.562 119.300 -0.114 0.000 2.413 188 C HA 0.002 4.476 4.460 0.023 0.000 0.276 188 C C 2.622 177.696 174.990 0.140 0.000 1.248 188 C CA 1.655 60.505 59.018 -0.279 0.000 1.742 188 C CB -1.429 25.619 27.740 -1.153 0.000 2.017 188 C HN 0.667 nan 8.230 nan 0.000 0.481 189 D N -0.595 119.981 120.400 0.293 0.000 2.133 189 D HA -0.170 4.484 4.640 0.023 0.000 0.195 189 D C 1.673 178.171 176.300 0.330 0.000 0.997 189 D CA 1.553 55.840 54.000 0.478 0.000 0.840 189 D CB -0.523 40.465 40.800 0.314 0.000 0.947 189 D HN 0.677 nan 8.370 nan 0.000 0.452 190 Y N 1.655 122.034 120.300 0.130 0.000 2.109 190 Y HA -0.169 4.394 4.550 0.022 0.000 0.285 190 Y C 2.210 178.154 175.900 0.074 0.000 1.131 190 Y CA 1.154 59.297 58.100 0.073 0.000 1.121 190 Y CB -0.382 38.122 38.460 0.073 0.000 0.987 190 Y HN -0.167 nan 8.280 nan 0.000 0.495 191 I N -0.035 120.483 120.570 -0.087 0.000 2.151 191 I HA -0.336 3.847 4.170 0.023 0.000 0.243 191 I C 2.440 178.500 176.117 -0.094 0.000 1.080 191 I CA 1.810 63.016 61.300 -0.156 0.000 1.339 191 I CB -1.779 36.231 38.000 0.016 0.000 1.039 191 I HN 0.329 nan 8.210 nan 0.000 0.409 192 F N 1.975 121.912 119.950 -0.022 0.000 2.075 192 F HA -0.234 4.307 4.527 0.023 0.000 0.297 192 F C 2.834 178.542 175.800 -0.152 0.000 1.113 192 F CA 2.081 60.084 58.000 0.005 0.000 1.218 192 F CB -0.328 38.783 39.000 0.186 0.000 0.984 192 F HN -0.050 nan 8.300 nan 0.000 0.472 193 S N 0.748 116.406 115.700 -0.070 0.000 2.370 193 S HA -0.227 4.257 4.470 0.023 0.000 0.226 193 S C 1.888 176.119 174.600 -0.616 0.000 1.033 193 S CA 1.476 59.401 58.200 -0.459 0.000 1.011 193 S CB -0.761 61.980 63.200 -0.765 0.000 0.852 193 S HN 0.433 nan 8.310 nan 0.000 0.457 194 L N 1.666 122.568 121.223 -0.535 0.000 2.017 194 L HA -0.020 4.334 4.340 0.023 0.000 0.208 194 L C 1.967 178.653 176.870 -0.307 0.000 1.073 194 L CA 1.647 56.239 54.840 -0.413 0.000 0.745 194 L CB -0.480 41.264 42.059 -0.525 0.000 0.894 194 L HN 0.276 nan 8.230 nan 0.000 0.432 195 L N -0.908 120.153 121.223 -0.269 0.000 2.191 195 L HA -0.139 4.214 4.340 0.023 0.000 0.212 195 L C 1.871 178.636 176.870 -0.176 0.000 1.103 195 L CA 1.573 56.319 54.840 -0.157 0.000 0.769 195 L CB -0.870 41.064 42.059 -0.207 0.000 0.908 195 L HN 0.540 nan 8.230 nan 0.000 0.438 196 T N -5.131 109.221 114.554 -0.336 0.000 3.092 196 T HA 0.180 4.544 4.350 0.023 0.000 0.258 196 T C 1.235 175.888 174.700 -0.079 0.000 1.031 196 T CA 0.315 62.250 62.100 -0.274 0.000 0.925 196 T CB 0.509 69.066 68.868 -0.518 0.000 1.036 196 T HN 0.233 nan 8.240 nan 0.000 0.544 197 G N 0.208 108.984 108.800 -0.040 0.000 3.502 197 G HA2 0.303 4.276 3.960 0.023 0.000 0.267 197 G HA3 0.303 4.276 3.960 0.023 0.000 0.267 197 G C -0.497 174.439 174.900 0.061 0.000 1.090 197 G CA -0.554 44.626 45.100 0.132 0.000 0.795 197 G HN 0.512 nan 8.290 nan 0.000 0.535 198 Y N 1.661 121.988 120.300 0.044 0.000 2.436 198 Y HA 0.332 4.895 4.550 0.022 0.000 0.343 198 Y C -1.788 174.165 175.900 0.088 0.000 1.008 198 Y CA -1.844 56.290 58.100 0.056 0.000 1.241 198 Y CB 1.054 39.513 38.460 -0.002 0.000 1.153 198 Y HN 0.054 nan 8.280 nan 0.000 0.521 199 P HA 0.107 nan 4.420 nan 0.000 0.281 199 P C 0.182 177.591 177.300 0.182 0.000 1.249 199 P CA -0.419 62.801 63.100 0.199 0.000 0.810 199 P CB 1.044 32.861 31.700 0.195 0.000 1.008 200 D N 0.633 121.111 120.400 0.129 0.000 2.218 200 D HA -0.103 4.551 4.640 0.023 0.000 0.204 200 D C -0.017 176.336 176.300 0.088 0.000 0.976 200 D CA 1.520 55.584 54.000 0.106 0.000 0.853 200 D CB 0.469 41.317 40.800 0.081 0.000 0.939 200 D HN 0.550 nan 8.370 nan 0.000 0.481 201 E N 0.069 120.311 120.200 0.070 0.000 2.308 201 E HA 0.264 4.627 4.350 0.023 0.000 0.275 201 E C -2.467 174.121 176.600 -0.020 0.000 0.890 201 E CA -1.646 54.772 56.400 0.031 0.000 0.754 201 E CB 3.031 32.737 29.700 0.010 0.000 1.207 201 E HN -0.083 nan 8.360 nan 0.000 0.426 202 P HA 0.140 nan 4.420 nan 0.000 0.272 202 P C -2.426 174.679 177.300 -0.325 0.000 1.223 202 P CA -1.097 61.788 63.100 -0.358 0.000 0.784 202 P CB -0.206 31.301 31.700 -0.321 0.000 0.923 203 P HA 0.031 nan 4.420 nan 0.000 0.267 203 P C -0.184 177.013 177.300 -0.171 0.000 1.200 203 P CA -0.028 62.929 63.100 -0.238 0.000 0.772 203 P CB 0.246 31.810 31.700 -0.226 0.000 0.855 204 A N 2.105 124.866 122.820 -0.098 0.000 2.584 204 A HA 0.351 4.684 4.320 0.023 0.000 0.239 204 A C 1.548 179.097 177.584 -0.058 0.000 1.043 204 A CA 0.912 52.910 52.037 -0.065 0.000 0.756 204 A CB -1.395 17.581 19.000 -0.041 0.000 0.963 204 A HN 0.974 nan 8.150 nan 0.000 0.511 205 G N 1.096 109.868 108.800 -0.047 0.000 2.234 205 G HA2 -0.188 3.786 3.960 0.023 0.000 0.235 205 G HA3 -0.188 3.786 3.960 0.023 0.000 0.235 205 G C 0.282 175.163 174.900 -0.031 0.000 0.997 205 G CA 0.001 45.082 45.100 -0.032 0.000 0.623 205 G HN 1.526 nan 8.290 nan 0.000 0.514 206 V N 2.194 122.073 119.914 -0.058 0.000 2.421 206 V HA 0.520 4.653 4.120 0.023 0.000 0.271 206 V C 1.023 177.107 176.094 -0.016 0.000 1.031 206 V CA 0.416 62.690 62.300 -0.044 0.000 1.032 206 V CB 0.967 32.718 31.823 -0.120 0.000 1.009 206 V HN 1.160 nan 8.190 nan 0.000 0.477 207 A N 6.806 129.633 122.820 0.012 0.000 2.650 207 A HA 0.539 4.872 4.320 0.023 0.000 0.320 207 A C -0.449 177.161 177.584 0.045 0.000 1.466 207 A CA -0.348 51.702 52.037 0.021 0.000 1.099 207 A CB -0.200 18.812 19.000 0.020 0.000 1.136 207 A HN 0.715 nan 8.150 nan 0.000 0.532 208 L N 4.717 125.971 121.223 0.052 0.000 2.313 208 L HA 0.425 4.779 4.340 0.023 0.000 0.282 208 L C -2.002 174.906 176.870 0.064 0.000 1.092 208 L CA -1.452 53.437 54.840 0.081 0.000 0.831 208 L CB 0.410 42.529 42.059 0.100 0.000 1.159 208 L HN 0.424 nan 8.230 nan 0.000 0.442 209 P HA 0.136 nan 4.420 nan 0.000 0.268 209 P C -2.539 174.788 177.300 0.046 0.000 1.208 209 P CA -0.719 62.411 63.100 0.050 0.000 0.777 209 P CB -0.204 31.528 31.700 0.053 0.000 0.875 210 P HA 0.100 nan 4.420 nan 0.000 0.268 210 P C 0.946 178.263 177.300 0.028 0.000 1.204 210 P CA 1.114 64.231 63.100 0.028 0.000 0.768 210 P CB 0.230 31.942 31.700 0.020 0.000 0.842 211 G N 1.610 110.426 108.800 0.027 0.000 2.225 211 G HA2 -0.237 3.736 3.960 0.023 0.000 0.254 211 G HA3 -0.237 3.736 3.960 0.023 0.000 0.254 211 G C 0.498 175.416 174.900 0.031 0.000 0.988 211 G CA 0.147 45.261 45.100 0.023 0.000 0.625 211 G HN 0.579 nan 8.290 nan 0.000 0.527 212 S N 0.577 116.306 115.700 0.047 0.000 2.693 212 S HA 0.693 5.177 4.470 0.023 0.000 0.276 212 S C 0.085 174.737 174.600 0.088 0.000 1.192 212 S CA -0.602 57.636 58.200 0.063 0.000 0.994 212 S CB 1.165 64.413 63.200 0.079 0.000 1.012 212 S HN 0.468 nan 8.310 nan 0.000 0.550 213 N N -0.058 118.710 118.700 0.112 0.000 2.262 213 N HA 0.295 5.049 4.740 0.023 0.000 0.295 213 N C -1.761 173.880 175.510 0.218 0.000 1.161 213 N CA -0.444 52.714 53.050 0.180 0.000 0.767 213 N CB 1.980 40.594 38.487 0.211 0.000 1.499 213 N HN 0.599 nan 8.380 nan 0.000 0.476 214 Y N 1.267 121.654 120.300 0.145 0.000 2.323 214 Y HA 0.380 4.943 4.550 0.023 0.000 0.331 214 Y C -0.542 175.392 175.900 0.057 0.000 1.092 214 Y CA -0.229 57.931 58.100 0.100 0.000 1.150 214 Y CB 0.861 39.367 38.460 0.078 0.000 1.200 214 Y HN 0.437 nan 8.280 nan 0.000 0.472 215 N N 7.331 125.582 118.700 -0.749 0.000 2.542 215 N HA 0.203 4.957 4.740 0.023 0.000 0.288 215 N C -2.571 172.503 175.510 -0.727 0.000 1.115 215 N CA -1.633 51.049 53.050 -0.613 0.000 0.924 215 N CB 2.618 40.740 38.487 -0.608 0.000 1.526 215 N HN 0.378 nan 8.380 nan 0.000 0.515 216 P HA -0.084 nan 4.420 nan 0.000 0.220 216 P C 0.751 177.824 177.300 -0.378 0.000 1.148 216 P CA 1.150 63.970 63.100 -0.467 0.000 0.803 216 P CB 0.193 31.672 31.700 -0.369 0.000 0.782 217 Y N -1.718 118.553 120.300 -0.049 0.000 2.516 217 Y HA 0.101 4.665 4.550 0.022 0.000 0.291 217 Y C 1.442 177.480 175.900 0.230 0.000 1.131 217 Y CA -0.167 57.984 58.100 0.085 0.000 1.281 217 Y CB -0.609 37.880 38.460 0.048 0.000 1.013 217 Y HN -0.142 nan 8.280 nan 0.000 0.554 218 F N 2.682 122.683 119.950 0.085 0.000 2.396 218 F HA 0.383 4.924 4.527 0.023 0.000 0.343 218 F C -2.448 173.371 175.800 0.032 0.000 1.104 218 F CA -4.035 54.029 58.000 0.105 0.000 1.161 218 F CB 0.706 39.708 39.000 0.003 0.000 1.146 218 F HN -0.252 nan 8.300 nan 0.000 0.522 219 P HA 0.198 nan 4.420 nan 0.000 0.263 219 P C 0.323 177.447 177.300 -0.293 0.000 1.195 219 P CA 1.365 64.254 63.100 -0.353 0.000 0.762 219 P CB 0.531 31.980 31.700 -0.420 0.000 0.799 220 G N 3.245 111.981 108.800 -0.107 0.000 2.199 220 G HA2 -0.209 3.765 3.960 0.023 0.000 0.254 220 G HA3 -0.209 3.765 3.960 0.023 0.000 0.254 220 G C 1.073 176.011 174.900 0.062 0.000 0.982 220 G CA 0.332 45.421 45.100 -0.018 0.000 0.632 220 G HN 0.951 nan 8.290 nan 0.000 0.529 221 G N -0.870 107.951 108.800 0.036 0.000 2.382 221 G HA2 -0.126 3.847 3.960 0.023 0.000 0.259 221 G HA3 -0.126 3.847 3.960 0.023 0.000 0.259 221 G C 0.767 175.659 174.900 -0.014 0.000 1.009 221 G CA 1.732 46.765 45.100 -0.112 0.000 0.625 221 G HN 2.261 nan 8.290 nan 0.000 0.541 222 S N 0.494 116.309 115.700 0.191 0.000 2.415 222 S HA 0.675 5.159 4.470 0.023 0.000 0.313 222 S C -0.028 174.684 174.600 0.186 0.000 1.067 222 S CA -0.551 57.760 58.200 0.184 0.000 1.099 222 S CB 0.174 63.477 63.200 0.172 0.000 0.991 222 S HN 0.673 nan 8.310 nan 0.000 0.491 223 I N 4.575 125.129 120.570 -0.027 0.000 2.493 223 I HA 0.577 4.761 4.170 0.023 0.000 0.298 223 I C 0.866 176.902 176.117 -0.136 0.000 0.998 223 I CA -0.684 60.404 61.300 -0.353 0.000 1.137 223 I CB 1.696 39.245 38.000 -0.752 0.000 1.310 223 I HN 0.684 nan 8.210 nan 0.000 0.445 224 A N 7.467 130.205 122.820 -0.138 0.000 2.235 224 A HA 0.105 4.439 4.320 0.023 0.000 0.208 224 A C 0.777 178.339 177.584 -0.037 0.000 1.172 224 A CA 0.287 52.295 52.037 -0.048 0.000 0.786 224 A CB -0.245 18.739 19.000 -0.026 0.000 0.804 224 A HN 0.731 nan 8.150 nan 0.000 0.479 225 M N 0.681 120.257 119.600 -0.041 0.000 2.205 225 M HA 0.630 5.123 4.480 0.023 0.000 0.344 225 M C -0.176 176.138 176.300 0.023 0.000 1.085 225 M CA -0.493 54.807 55.300 0.000 0.000 1.001 225 M CB 1.267 33.891 32.600 0.039 0.000 1.626 225 M HN 0.204 nan 8.290 nan 0.000 0.442 226 A N 4.712 127.481 122.820 -0.086 0.000 2.272 226 A HA 0.459 4.792 4.320 0.023 0.000 0.275 226 A C -0.176 177.039 177.584 -0.615 0.000 1.096 226 A CA -0.681 51.203 52.037 -0.255 0.000 0.822 226 A CB 0.444 19.364 19.000 -0.134 0.000 1.088 226 A HN 0.966 nan 8.150 nan 0.000 0.495 227 R N -0.181 119.670 120.500 -1.082 0.000 2.522 227 R HA 0.208 4.561 4.340 0.023 0.000 0.284 227 R C 0.460 176.438 176.300 -0.537 0.000 1.032 227 R CA 0.805 56.229 56.100 -1.127 0.000 1.049 227 R CB 0.281 30.039 30.300 -0.903 0.000 0.956 227 R HN 0.840 nan 8.270 nan 0.000 0.422 228 V N 2.608 122.244 119.914 -0.463 0.000 3.502 228 V HA 0.280 4.414 4.120 0.023 0.000 0.288 228 V C 0.194 176.087 176.094 -0.335 0.000 1.461 228 V CA -0.208 61.945 62.300 -0.245 0.000 1.029 228 V CB 0.156 31.923 31.823 -0.094 0.000 0.843 228 V HN 0.485 nan 8.190 nan 0.000 0.438 229 L N 1.811 122.701 121.223 -0.556 0.000 2.275 229 L HA 0.665 5.018 4.340 0.023 0.000 0.288 229 L C -0.958 175.465 176.870 -0.746 0.000 1.046 229 L CA -0.187 54.395 54.840 -0.431 0.000 0.805 229 L CB 1.277 43.173 42.059 -0.272 0.000 1.193 229 L HN 0.163 nan 8.230 nan 0.000 0.426 230 F N 0.342 120.253 119.950 -0.065 0.000 2.588 230 F HA 0.290 4.830 4.527 0.022 0.000 0.310 230 F C 0.267 176.033 175.800 -0.058 0.000 1.082 230 F CA -1.114 56.852 58.000 -0.057 0.000 0.929 230 F CB 1.608 40.574 39.000 -0.058 0.000 1.254 230 F HN 0.404 nan 8.300 nan 0.000 0.455 231 D N 2.641 123.122 120.400 0.134 0.000 2.525 231 D HA -0.062 4.592 4.640 0.023 0.000 0.235 231 D C -0.005 176.311 176.300 0.027 0.000 1.137 231 D CA 1.279 55.310 54.000 0.052 0.000 0.868 231 D CB 0.448 41.276 40.800 0.047 0.000 1.180 231 D HN 0.604 nan 8.370 nan 0.000 0.465 232 D N 1.242 121.628 120.400 -0.024 0.000 2.811 232 D HA -0.231 4.423 4.640 0.023 0.000 0.231 232 D C 1.410 177.679 176.300 -0.052 0.000 1.157 232 D CA 0.543 54.511 54.000 -0.052 0.000 0.716 232 D CB -0.983 39.799 40.800 -0.030 0.000 1.077 232 D HN 0.624 nan 8.370 nan 0.000 0.428 233 M N -2.742 116.831 119.600 -0.045 0.000 2.561 233 M HA 0.191 4.685 4.480 0.023 0.000 0.238 233 M C 0.049 176.303 176.300 -0.077 0.000 1.131 233 M CA 0.387 55.668 55.300 -0.031 0.000 1.046 233 M CB 0.772 33.390 32.600 0.030 0.000 1.532 233 M HN -0.148 nan 8.290 nan 0.000 0.497 234 V N 0.933 120.759 119.914 -0.147 0.000 2.841 234 V HA 0.334 4.468 4.120 0.023 0.000 0.310 234 V C -1.083 174.868 176.094 -0.238 0.000 1.090 234 V CA -0.673 61.509 62.300 -0.198 0.000 0.930 234 V CB 2.244 33.890 31.823 -0.294 0.000 1.014 234 V HN 0.291 nan 8.190 nan 0.000 0.425 235 E N 3.005 123.121 120.200 -0.140 0.000 2.103 235 E HA 0.342 4.706 4.350 0.023 0.000 0.254 235 E C -1.104 175.503 176.600 0.013 0.000 0.940 235 E CA -0.470 55.886 56.400 -0.074 0.000 0.771 235 E CB 0.521 30.207 29.700 -0.023 0.000 1.153 235 E HN 0.665 nan 8.360 nan 0.000 0.428 236 Y N 2.544 122.851 120.300 0.012 0.000 2.721 236 Y HA -0.125 4.438 4.550 0.022 0.000 0.329 236 Y C 1.723 177.629 175.900 0.010 0.000 1.211 236 Y CA 0.043 58.151 58.100 0.012 0.000 1.512 236 Y CB 0.685 39.153 38.460 0.013 0.000 1.249 236 Y HN 0.674 nan 8.280 nan 0.000 0.549 237 E N 2.347 122.671 120.200 0.205 0.000 2.209 237 E HA -0.258 4.106 4.350 0.023 0.000 0.196 237 E C 0.977 177.614 176.600 0.061 0.000 0.993 237 E CA 1.464 57.923 56.400 0.099 0.000 0.819 237 E CB 0.074 29.817 29.700 0.071 0.000 0.745 237 E HN 0.830 nan 8.360 nan 0.000 0.477 238 D N -1.529 118.902 120.400 0.051 0.000 2.342 238 D HA 0.056 4.709 4.640 0.023 0.000 0.221 238 D C 1.193 177.517 176.300 0.041 0.000 1.101 238 D CA 0.679 54.688 54.000 0.015 0.000 0.837 238 D CB 0.352 41.128 40.800 -0.040 0.000 0.938 238 D HN 0.294 nan 8.370 nan 0.000 0.508 239 G N 0.234 109.086 108.800 0.085 0.000 2.205 239 G HA2 -0.298 3.676 3.960 0.023 0.000 0.261 239 G HA3 -0.298 3.676 3.960 0.023 0.000 0.261 239 G C 0.531 175.498 174.900 0.111 0.000 0.980 239 G CA 0.472 45.623 45.100 0.085 0.000 0.632 239 G HN 0.461 nan 8.290 nan 0.000 0.533 240 T N 3.240 117.881 114.554 0.146 0.000 2.934 240 T HA 0.405 4.769 4.350 0.023 0.000 0.306 240 T C -2.008 172.843 174.700 0.252 0.000 1.042 240 T CA 0.109 62.314 62.100 0.174 0.000 1.145 240 T CB 1.063 70.000 68.868 0.116 0.000 0.982 240 T HN 0.141 nan 8.240 nan 0.000 0.544 241 P HA 0.230 nan 4.420 nan 0.000 0.265 241 P C -0.564 176.808 177.300 0.120 0.000 1.222 241 P CA -0.244 62.919 63.100 0.104 0.000 0.767 241 P CB 0.222 31.964 31.700 0.071 0.000 0.801 242 A N 3.391 126.213 122.820 0.003 0.000 3.051 242 A HA 0.222 4.555 4.320 0.023 0.000 0.257 242 A C 0.930 178.477 177.584 -0.062 0.000 1.785 242 A CA -0.139 51.809 52.037 -0.147 0.000 1.420 242 A CB -1.302 17.415 19.000 -0.472 0.000 1.063 242 A HN 0.534 nan 8.150 nan 0.000 0.630 243 T N -2.330 112.236 114.554 0.021 0.000 2.813 243 T HA 0.242 4.605 4.350 0.023 0.000 0.297 243 T C 1.583 176.289 174.700 0.010 0.000 1.036 243 T CA 0.321 62.432 62.100 0.019 0.000 1.044 243 T CB 0.816 69.707 68.868 0.038 0.000 0.993 243 T HN 0.783 nan 8.240 nan 0.000 0.535 244 T N -0.949 113.599 114.554 -0.011 0.000 2.746 244 T HA -0.190 4.174 4.350 0.023 0.000 0.267 244 T C 2.190 176.859 174.700 -0.051 0.000 1.039 244 T CA 1.682 63.748 62.100 -0.055 0.000 1.142 244 T CB -1.140 67.665 68.868 -0.104 0.000 0.866 244 T HN 0.824 nan 8.240 nan 0.000 0.444 245 S N 0.726 116.419 115.700 -0.012 0.000 2.428 245 S HA -0.118 4.366 4.470 0.023 0.000 0.230 245 S C 2.248 176.958 174.600 0.183 0.000 1.014 245 S CA 1.140 59.372 58.200 0.054 0.000 0.957 245 S CB -0.565 62.703 63.200 0.114 0.000 0.784 245 S HN 0.606 nan 8.310 nan 0.000 0.499 246 Q N 1.207 121.086 119.800 0.131 0.000 2.083 246 Q HA 0.155 4.508 4.340 0.023 0.000 0.198 246 Q C 2.115 178.253 176.000 0.230 0.000 0.969 246 Q CA 1.618 57.523 55.803 0.169 0.000 0.838 246 Q CB -0.498 28.346 28.738 0.177 0.000 0.900 246 Q HN 0.654 nan 8.270 nan 0.000 0.436 247 M N -0.539 119.176 119.600 0.191 0.000 2.175 247 M HA -0.061 4.433 4.480 0.023 0.000 0.264 247 M C 2.164 178.572 176.300 0.180 0.000 1.063 247 M CA 1.344 56.768 55.300 0.206 0.000 1.119 247 M CB -0.316 32.324 32.600 0.067 0.000 1.377 247 M HN 0.361 nan 8.290 nan 0.000 0.415 248 A N 0.493 123.385 122.820 0.119 0.000 1.877 248 A HA -0.184 4.150 4.320 0.023 0.000 0.216 248 A C 2.242 180.079 177.584 0.422 0.000 1.186 248 A CA 1.654 53.751 52.037 0.101 0.000 0.620 248 A CB -0.651 18.154 19.000 -0.325 0.000 0.822 248 A HN 0.318 nan 8.150 nan 0.000 0.443 249 K N -0.112 120.618 120.400 0.551 0.000 2.063 249 K HA -0.211 4.123 4.320 0.023 0.000 0.208 249 K C 1.235 178.071 176.600 0.394 0.000 1.048 249 K CA 2.002 58.552 56.287 0.439 0.000 0.928 249 K CB -0.409 32.153 32.500 0.103 0.000 0.713 249 K HN 0.448 nan 8.250 nan 0.000 0.442 250 D N 0.340 120.909 120.400 0.282 0.000 2.091 250 D HA -0.126 4.528 4.640 0.023 0.000 0.199 250 D C 2.038 178.482 176.300 0.240 0.000 0.980 250 D CA 1.638 55.767 54.000 0.216 0.000 0.831 250 D CB -0.345 40.547 40.800 0.154 0.000 0.987 250 D HN 0.186 nan 8.370 nan 0.000 0.460 251 V N -0.059 120.007 119.914 0.252 0.000 2.343 251 V HA -0.206 3.928 4.120 0.023 0.000 0.247 251 V C 2.345 178.595 176.094 0.260 0.000 1.051 251 V CA 1.886 64.358 62.300 0.287 0.000 1.036 251 V CB -1.536 30.431 31.823 0.240 0.000 0.654 251 V HN 0.047 nan 8.190 nan 0.000 0.451 252 T N 0.548 115.241 114.554 0.232 0.000 2.720 252 T HA -0.182 4.181 4.350 0.023 0.000 0.268 252 T C 1.972 176.671 174.700 -0.000 0.000 1.037 252 T CA 2.354 64.535 62.100 0.135 0.000 1.144 252 T CB -0.574 68.459 68.868 0.275 0.000 0.864 252 T HN 0.668 nan 8.240 nan 0.000 0.444 253 T N 1.708 116.322 114.554 0.100 0.000 2.821 253 T HA -0.033 4.330 4.350 0.023 0.000 0.267 253 T C 1.539 176.106 174.700 -0.222 0.000 1.046 253 T CA 0.908 62.966 62.100 -0.069 0.000 1.139 253 T CB -0.445 68.480 68.868 0.094 0.000 0.871 253 T HN 0.406 nan 8.240 nan 0.000 0.454 254 F N 1.828 121.695 119.950 -0.139 0.000 2.134 254 F HA 0.055 4.595 4.527 0.021 0.000 0.299 254 F C 1.794 177.568 175.800 -0.043 0.000 1.097 254 F CA 0.982 58.932 58.000 -0.083 0.000 1.264 254 F CB -0.526 38.488 39.000 0.024 0.000 1.001 254 F HN 0.049 nan 8.300 nan 0.000 0.479 255 L N 0.045 121.099 121.223 -0.281 0.000 2.217 255 L HA -0.187 4.166 4.340 0.023 0.000 0.211 255 L C 2.255 178.908 176.870 -0.362 0.000 1.107 255 L CA 1.526 56.137 54.840 -0.381 0.000 0.783 255 L CB -0.924 41.033 42.059 -0.171 0.000 0.919 255 L HN 0.310 nan 8.230 nan 0.000 0.442 256 N N -0.420 118.069 118.700 -0.352 0.000 2.188 256 N HA -0.253 4.501 4.740 0.023 0.000 0.184 256 N C 1.905 177.202 175.510 -0.355 0.000 1.018 256 N CA 1.033 53.883 53.050 -0.333 0.000 0.858 256 N CB -0.110 38.151 38.487 -0.375 0.000 0.989 256 N HN 0.360 nan 8.380 nan 0.000 0.426 257 W N 1.177 122.014 121.300 -0.770 0.000 2.388 257 W HA -0.090 4.583 4.660 0.021 0.000 0.294 257 W C 2.118 178.418 176.519 -0.365 0.000 1.212 257 W CA 0.614 57.587 57.345 -0.620 0.000 1.271 257 W CB -0.603 28.379 29.460 -0.797 0.000 1.126 257 W HN 0.075 nan 8.180 nan 0.000 0.535 258 C N 0.740 119.633 119.300 -0.678 0.000 2.413 258 C HA -0.119 4.355 4.460 0.023 0.000 0.276 258 C C 3.055 177.673 174.990 -0.620 0.000 1.248 258 C CA 1.833 60.363 59.018 -0.813 0.000 1.742 258 C CB -1.680 25.675 27.740 -0.641 0.000 2.017 258 C HN 0.506 nan 8.230 nan 0.000 0.481 259 A N -0.189 122.369 122.820 -0.437 0.000 1.970 259 A HA -0.028 4.305 4.320 0.023 0.000 0.216 259 A C 1.135 178.566 177.584 -0.255 0.000 1.170 259 A CA 0.973 52.833 52.037 -0.296 0.000 0.645 259 A CB -0.195 18.677 19.000 -0.214 0.000 0.816 259 A HN 0.741 nan 8.150 nan 0.000 0.447 260 E N -0.228 119.824 120.200 -0.247 0.000 3.568 260 E HA 0.134 4.498 4.350 0.023 0.000 0.213 260 E C -2.178 174.340 176.600 -0.137 0.000 1.197 260 E CA -1.684 54.643 56.400 -0.121 0.000 1.126 260 E CB 0.935 30.652 29.700 0.028 0.000 1.285 260 E HN 0.370 nan 8.360 nan 0.000 0.418 261 P HA -0.216 nan 4.420 nan 0.000 0.222 261 P C 1.122 178.423 177.300 0.001 0.000 1.147 261 P CA 1.209 64.040 63.100 -0.448 0.000 0.790 261 P CB 0.356 31.697 31.700 -0.598 0.000 0.780 262 E N -0.297 119.904 120.200 0.002 0.000 2.489 262 E HA -0.169 4.195 4.350 0.023 0.000 0.193 262 E C 1.792 178.425 176.600 0.055 0.000 1.057 262 E CA 0.182 56.608 56.400 0.043 0.000 0.866 262 E CB -1.363 28.334 29.700 -0.005 0.000 0.916 262 E HN 0.362 nan 8.360 nan 0.000 0.500 263 H N 2.268 121.314 119.070 -0.040 0.000 2.260 263 H HA -0.217 4.353 4.556 0.023 0.000 0.288 263 H C 0.734 175.960 175.328 -0.169 0.000 1.094 263 H CA 2.748 58.686 56.048 -0.183 0.000 1.197 263 H CB 0.101 29.561 29.762 -0.503 0.000 1.346 263 H HN 0.168 nan 8.280 nan 0.000 0.486 264 D N -0.025 120.347 120.400 -0.047 0.000 2.097 264 D HA -0.137 4.516 4.640 0.023 0.000 0.195 264 D C 2.316 178.588 176.300 -0.046 0.000 0.989 264 D CA 1.447 55.425 54.000 -0.037 0.000 0.827 264 D CB -0.475 40.447 40.800 0.203 0.000 0.966 264 D HN 0.465 nan 8.370 nan 0.000 0.456 265 E N 0.972 121.178 120.200 0.011 0.000 2.106 265 E HA -0.148 4.216 4.350 0.023 0.000 0.192 265 E C 2.027 178.605 176.600 -0.036 0.000 0.984 265 E CA 0.940 57.343 56.400 0.005 0.000 0.806 265 E CB -0.077 29.645 29.700 0.036 0.000 0.750 265 E HN 0.184 nan 8.360 nan 0.000 0.458 266 R N 0.491 120.950 120.500 -0.069 0.000 2.091 266 R HA -0.134 4.220 4.340 0.023 0.000 0.238 266 R C 1.999 178.235 176.300 -0.106 0.000 1.136 266 R CA 1.856 57.905 56.100 -0.085 0.000 0.959 266 R CB -0.104 30.137 30.300 -0.099 0.000 0.856 266 R HN 0.044 nan 8.270 nan 0.000 0.437 267 K N -0.091 120.206 120.400 -0.172 0.000 2.217 267 K HA -0.115 4.218 4.320 0.023 0.000 0.202 267 K C 2.265 178.832 176.600 -0.056 0.000 1.051 267 K CA 0.930 57.128 56.287 -0.148 0.000 0.952 267 K CB -0.121 32.237 32.500 -0.238 0.000 0.736 267 K HN 0.219 nan 8.250 nan 0.000 0.453 268 R N 1.272 121.749 120.500 -0.039 0.000 2.075 268 R HA -0.033 4.320 4.340 0.023 0.000 0.232 268 R C 2.223 178.525 176.300 0.004 0.000 1.126 268 R CA 0.889 56.990 56.100 0.002 0.000 0.963 268 R CB -0.115 30.187 30.300 0.004 0.000 0.858 268 R HN 0.133 nan 8.270 nan 0.000 0.435 269 L N -0.473 120.743 121.223 -0.010 0.000 2.093 269 L HA -0.065 4.288 4.340 0.023 0.000 0.208 269 L C 2.533 179.399 176.870 -0.006 0.000 1.085 269 L CA 1.319 56.155 54.840 -0.007 0.000 0.755 269 L CB -0.754 41.298 42.059 -0.013 0.000 0.904 269 L HN 0.425 nan 8.230 nan 0.000 0.435 270 G N 0.329 109.119 108.800 -0.017 0.000 2.418 270 G HA2 -0.290 3.684 3.960 0.023 0.000 0.217 270 G HA3 -0.290 3.684 3.960 0.023 0.000 0.217 270 G C 1.573 176.479 174.900 0.010 0.000 1.158 270 G CA 0.656 45.747 45.100 -0.016 0.000 0.771 270 G HN 0.210 nan 8.290 nan 0.000 0.545 271 L N 0.714 121.958 121.223 0.034 0.000 2.012 271 L HA -0.001 4.352 4.340 0.023 0.000 0.210 271 L C 2.706 179.607 176.870 0.052 0.000 1.073 271 L CA 2.060 56.947 54.840 0.078 0.000 0.748 271 L CB -0.561 41.568 42.059 0.115 0.000 0.891 271 L HN 0.193 nan 8.230 nan 0.000 0.431 272 K N -1.486 118.933 120.400 0.031 0.000 2.025 272 K HA -0.092 4.241 4.320 0.023 0.000 0.207 272 K C 1.890 178.501 176.600 0.019 0.000 1.049 272 K CA 1.778 58.078 56.287 0.021 0.000 0.933 272 K CB -0.496 32.012 32.500 0.013 0.000 0.714 272 K HN 0.346 nan 8.250 nan 0.000 0.438 273 T N 1.172 115.734 114.554 0.014 0.000 2.684 273 T HA -0.118 4.245 4.350 0.023 0.000 0.267 273 T C 2.034 176.742 174.700 0.014 0.000 1.036 273 T CA 1.281 63.386 62.100 0.010 0.000 1.148 273 T CB -0.213 68.656 68.868 0.000 0.000 0.863 273 T HN -0.055 nan 8.240 nan 0.000 0.436 274 V N 1.053 120.978 119.914 0.018 0.000 2.515 274 V HA -0.076 4.057 4.120 0.023 0.000 0.250 274 V C 2.323 178.439 176.094 0.037 0.000 1.058 274 V CA 1.204 63.518 62.300 0.023 0.000 1.064 274 V CB -0.552 31.285 31.823 0.023 0.000 0.675 274 V HN 0.480 nan 8.190 nan 0.000 0.461 275 I N -0.488 120.106 120.570 0.040 0.000 2.202 275 I HA -0.220 3.963 4.170 0.023 0.000 0.242 275 I C 2.247 178.385 176.117 0.036 0.000 1.091 275 I CA 1.707 63.032 61.300 0.041 0.000 1.368 275 I CB -0.221 37.799 38.000 0.034 0.000 1.058 275 I HN 0.223 nan 8.210 nan 0.000 0.410 276 I N 0.471 121.058 120.570 0.029 0.000 2.179 276 I HA -0.308 3.875 4.170 0.023 0.000 0.242 276 I C 2.436 178.577 176.117 0.040 0.000 1.088 276 I CA 1.517 62.833 61.300 0.027 0.000 1.357 276 I CB -0.280 37.732 38.000 0.020 0.000 1.051 276 I HN 0.179 nan 8.210 nan 0.000 0.409 277 L N -0.305 120.942 121.223 0.040 0.000 2.083 277 L HA -0.196 4.157 4.340 0.023 0.000 0.209 277 L C 2.687 179.611 176.870 0.091 0.000 1.083 277 L CA 1.092 55.963 54.840 0.052 0.000 0.752 277 L CB -0.511 41.563 42.059 0.025 0.000 0.899 277 L HN 0.172 nan 8.230 nan 0.000 0.433 278 S N -0.645 115.106 115.700 0.086 0.000 2.359 278 S HA -0.183 4.300 4.470 0.023 0.000 0.224 278 S C 2.215 176.902 174.600 0.146 0.000 1.035 278 S CA 1.646 59.925 58.200 0.132 0.000 1.018 278 S CB -0.124 63.133 63.200 0.097 0.000 0.876 278 S HN 0.379 nan 8.310 nan 0.000 0.448 279 S N 1.504 117.256 115.700 0.086 0.000 2.356 279 S HA -0.031 4.453 4.470 0.023 0.000 0.223 279 S C 1.764 176.400 174.600 0.060 0.000 1.032 279 S CA 0.842 59.075 58.200 0.055 0.000 1.005 279 S CB -0.439 62.777 63.200 0.028 0.000 0.867 279 S HN 0.202 nan 8.310 nan 0.000 0.449 280 L N 0.600 121.869 121.223 0.077 0.000 2.079 280 L HA -0.078 4.275 4.340 0.023 0.000 0.210 280 L C 2.073 179.020 176.870 0.128 0.000 1.081 280 L CA 1.630 56.519 54.840 0.082 0.000 0.752 280 L CB -1.349 40.758 42.059 0.079 0.000 0.896 280 L HN 0.377 nan 8.230 nan 0.000 0.433 281 Y N -0.188 120.129 120.300 0.029 0.000 2.114 281 Y HA -0.223 4.341 4.550 0.023 0.000 0.284 281 Y C 2.400 178.329 175.900 0.049 0.000 1.143 281 Y CA 1.554 59.675 58.100 0.035 0.000 1.135 281 Y CB -0.500 37.976 38.460 0.026 0.000 0.980 281 Y HN 0.089 nan 8.280 nan 0.000 0.499 282 L N -0.849 120.301 121.223 -0.122 0.000 2.042 282 L HA -0.250 4.104 4.340 0.023 0.000 0.210 282 L C 2.406 179.232 176.870 -0.074 0.000 1.076 282 L CA 0.896 55.627 54.840 -0.182 0.000 0.749 282 L CB -0.765 41.271 42.059 -0.039 0.000 0.893 282 L HN 0.269 nan 8.230 nan 0.000 0.432 283 L N -0.040 121.174 121.223 -0.015 0.000 2.046 283 L HA -0.189 4.164 4.340 0.023 0.000 0.208 283 L C 2.944 179.864 176.870 0.082 0.000 1.077 283 L CA 2.205 57.058 54.840 0.022 0.000 0.747 283 L CB -0.980 41.078 42.059 -0.003 0.000 0.896 283 L HN 0.412 nan 8.230 nan 0.000 0.432 284 S N -1.233 114.496 115.700 0.050 0.000 2.402 284 S HA -0.154 4.330 4.470 0.023 0.000 0.229 284 S C 2.112 176.752 174.600 0.066 0.000 1.021 284 S CA 1.095 59.342 58.200 0.078 0.000 0.974 284 S CB -0.732 62.519 63.200 0.086 0.000 0.800 284 S HN 0.411 nan 8.310 nan 0.000 0.484 285 I N -0.174 120.379 120.570 -0.030 0.000 2.142 285 I HA -0.154 4.030 4.170 0.023 0.000 0.240 285 I C 2.454 178.602 176.117 0.052 0.000 1.078 285 I CA 1.791 63.054 61.300 -0.061 0.000 1.343 285 I CB -0.381 37.499 38.000 -0.200 0.000 1.046 285 I HN 0.404 nan 8.210 nan 0.000 0.405 286 W N 0.933 122.201 121.300 -0.053 0.000 2.335 286 W HA -0.230 4.443 4.660 0.023 0.000 0.311 286 W C 2.494 179.051 176.519 0.063 0.000 1.213 286 W CA 1.620 58.964 57.345 -0.001 0.000 1.274 286 W CB -0.234 29.212 29.460 -0.023 0.000 1.148 286 W HN -0.168 nan 8.180 nan 0.000 0.498 287 V N 1.239 121.449 119.914 0.494 0.000 2.407 287 V HA -0.328 3.805 4.120 0.023 0.000 0.248 287 V C 2.586 178.870 176.094 0.316 0.000 1.055 287 V CA 2.195 64.748 62.300 0.422 0.000 1.049 287 V CB -0.969 31.019 31.823 0.275 0.000 0.662 287 V HN 0.150 nan 8.190 nan 0.000 0.455 288 K N 0.838 121.367 120.400 0.216 0.000 2.026 288 K HA -0.199 4.134 4.320 0.023 0.000 0.208 288 K C 2.172 178.893 176.600 0.201 0.000 1.048 288 K CA 1.714 58.130 56.287 0.214 0.000 0.929 288 K CB -0.235 32.315 32.500 0.083 0.000 0.713 288 K HN 0.421 nan 8.250 nan 0.000 0.439 289 K N -0.337 120.087 120.400 0.040 0.000 2.063 289 K HA -0.163 4.171 4.320 0.023 0.000 0.208 289 K C 2.160 178.755 176.600 -0.008 0.000 1.048 289 K CA 1.681 57.943 56.287 -0.041 0.000 0.928 289 K CB -0.329 32.050 32.500 -0.202 0.000 0.713 289 K HN 0.142 nan 8.250 nan 0.000 0.442 290 F N 2.269 122.113 119.950 -0.176 0.000 2.102 290 F HA -0.180 4.361 4.527 0.023 0.000 0.298 290 F C 1.833 177.641 175.800 0.013 0.000 1.105 290 F CA 1.523 59.440 58.000 -0.139 0.000 1.239 290 F CB 0.066 39.013 39.000 -0.089 0.000 0.991 290 F HN -0.180 nan 8.300 nan 0.000 0.474 291 K N -1.200 119.306 120.400 0.177 0.000 2.280 291 K HA -0.194 4.139 4.320 0.023 0.000 0.202 291 K C 1.345 177.902 176.600 -0.072 0.000 1.047 291 K CA 1.461 57.778 56.287 0.049 0.000 0.942 291 K CB -0.351 32.263 32.500 0.190 0.000 0.739 291 K HN 0.392 nan 8.250 nan 0.000 0.457 292 W N -0.068 121.164 121.300 -0.114 0.000 3.177 292 W HA 0.232 4.905 4.660 0.023 0.000 0.309 292 W C 1.959 178.396 176.519 -0.137 0.000 1.224 292 W CA 0.001 57.285 57.345 -0.102 0.000 1.718 292 W CB 0.055 29.477 29.460 -0.063 0.000 1.078 292 W HN 0.007 nan 8.180 nan 0.000 0.618 293 A N 0.484 123.286 122.820 -0.030 0.000 1.948 293 A HA -0.166 4.167 4.320 0.023 0.000 0.220 293 A C 2.296 179.825 177.584 -0.092 0.000 1.177 293 A CA 2.216 54.199 52.037 -0.089 0.000 0.636 293 A CB -1.309 17.577 19.000 -0.191 0.000 0.815 293 A HN 0.301 nan 8.150 nan 0.000 0.449 294 G N -0.419 108.293 108.800 -0.146 0.000 2.422 294 G HA2 -0.114 3.859 3.960 0.023 0.000 0.218 294 G HA3 -0.114 3.859 3.960 0.023 0.000 0.218 294 G C 1.373 176.219 174.900 -0.089 0.000 1.146 294 G CA 1.080 46.102 45.100 -0.130 0.000 0.769 294 G HN 0.387 nan 8.290 nan 0.000 0.547 295 I N 0.623 121.150 120.570 -0.072 0.000 2.333 295 I HA -0.006 4.178 4.170 0.023 0.000 0.246 295 I C 2.522 178.691 176.117 0.086 0.000 1.106 295 I CA 0.901 62.193 61.300 -0.015 0.000 1.411 295 I CB -0.668 37.281 38.000 -0.085 0.000 1.082 295 I HN 0.088 nan 8.210 nan 0.000 0.420 296 K N 0.660 121.136 120.400 0.127 0.000 2.097 296 K HA -0.110 4.223 4.320 0.023 0.000 0.206 296 K C 1.774 178.409 176.600 0.057 0.000 1.049 296 K CA 1.847 58.204 56.287 0.116 0.000 0.933 296 K CB -0.532 32.029 32.500 0.102 0.000 0.717 296 K HN 0.469 nan 8.250 nan 0.000 0.442 297 T N -1.558 113.007 114.554 0.018 0.000 3.086 297 T HA 0.094 4.458 4.350 0.023 0.000 0.250 297 T C 0.813 175.503 174.700 -0.017 0.000 1.074 297 T CA -0.388 61.712 62.100 -0.001 0.000 0.988 297 T CB 0.115 68.970 68.868 -0.022 0.000 0.988 297 T HN 0.044 nan 8.240 nan 0.000 0.530 298 R N 1.827 122.315 120.500 -0.020 0.000 2.640 298 R HA 0.173 4.527 4.340 0.023 0.000 0.270 298 R C -0.558 175.698 176.300 -0.073 0.000 1.024 298 R CA 0.415 56.462 56.100 -0.088 0.000 1.085 298 R CB 0.330 30.580 30.300 -0.084 0.000 0.963 298 R HN 0.296 nan 8.270 nan 0.000 0.426 299 K N 3.589 123.875 120.400 -0.189 0.000 2.378 299 K HA 0.329 4.663 4.320 0.023 0.000 0.252 299 K C -1.289 175.160 176.600 -0.252 0.000 0.931 299 K CA -0.609 55.621 56.287 -0.095 0.000 0.794 299 K CB 1.688 34.164 32.500 -0.039 0.000 1.181 299 K HN 0.297 nan 8.250 nan 0.000 0.425 300 F N 0.917 120.876 119.950 0.014 0.000 2.507 300 F HA 0.513 5.053 4.527 0.023 0.000 0.327 300 F C 0.016 175.843 175.800 0.045 0.000 1.068 300 F CA -0.926 57.089 58.000 0.025 0.000 0.965 300 F CB 1.976 40.986 39.000 0.018 0.000 1.192 300 F HN 0.167 nan 8.300 nan 0.000 0.476 301 V N 0.189 120.255 119.914 0.254 0.000 2.808 301 V HA 0.613 4.747 4.120 0.023 0.000 0.308 301 V C -1.745 174.516 176.094 0.279 0.000 1.099 301 V CA -0.879 61.541 62.300 0.201 0.000 0.920 301 V CB 1.750 33.638 31.823 0.108 0.000 1.014 301 V HN 0.615 nan 8.190 nan 0.000 0.425 302 F N 4.148 124.138 119.950 0.066 0.000 2.444 302 F HA 0.736 5.277 4.527 0.023 0.000 0.342 302 F C -0.310 175.508 175.800 0.030 0.000 1.121 302 F CA -1.091 56.938 58.000 0.048 0.000 0.997 302 F CB 1.979 41.000 39.000 0.035 0.000 1.130 302 F HN 0.656 nan 8.300 nan 0.000 0.454 303 N N 7.442 125.882 118.700 -0.433 0.000 2.623 303 N HA 0.255 5.008 4.740 0.023 0.000 0.256 303 N C -2.824 172.249 175.510 -0.727 0.000 1.045 303 N CA -1.225 51.549 53.050 -0.460 0.000 0.863 303 N CB 1.465 39.840 38.487 -0.186 0.000 1.182 303 N HN 0.338 nan 8.380 nan 0.000 0.523 304 P HA 0.109 nan 4.420 nan 0.000 0.261 304 P C -2.349 174.782 177.300 -0.282 0.000 1.183 304 P CA -0.500 62.170 63.100 -0.716 0.000 0.761 304 P CB -0.253 31.169 31.700 -0.462 0.000 0.785 305 P HA 0.131 nan 4.420 nan 0.000 0.265 305 P C -0.191 177.082 177.300 -0.044 0.000 1.193 305 P CA 0.013 63.078 63.100 -0.058 0.000 0.765 305 P CB 0.482 32.183 31.700 0.002 0.000 0.823 306 K N 0.000 120.377 120.400 -0.038 0.000 2.780 306 K HA 0.000 4.334 4.320 0.023 0.000 0.191 306 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 306 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543