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_O 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 0.000 176.304 176.300 0.007 0.000 1.140 62 M CA 0.000 55.302 55.300 0.004 0.000 0.988 62 M CB 0.000 32.610 32.600 0.016 0.000 1.302 63 T N 1.544 116.110 114.554 0.021 0.000 2.813 63 T HA 0.569 4.920 4.350 0.001 0.000 0.297 63 T C 1.133 175.861 174.700 0.047 0.000 1.036 63 T CA 0.083 62.198 62.100 0.026 0.000 1.044 63 T CB 1.214 70.100 68.868 0.029 0.000 0.993 63 T HN 0.820 nan 8.240 nan 0.000 0.535 64 A N 1.474 124.322 122.820 0.045 0.000 1.877 64 A HA 0.152 4.472 4.320 0.001 0.000 0.216 64 A C 2.705 180.342 177.584 0.088 0.000 1.186 64 A CA 1.952 54.030 52.037 0.068 0.000 0.620 64 A CB -1.616 17.415 19.000 0.051 0.000 0.822 64 A HN 1.281 nan 8.150 nan 0.000 0.443 65 A N -0.111 122.753 122.820 0.072 0.000 1.883 65 A HA -0.235 4.085 4.320 0.001 0.000 0.217 65 A C 1.916 179.530 177.584 0.050 0.000 1.186 65 A CA 1.866 53.949 52.037 0.076 0.000 0.624 65 A CB -0.689 18.365 19.000 0.089 0.000 0.822 65 A HN 0.649 nan 8.150 nan 0.000 0.444 66 E N -1.573 118.654 120.200 0.046 0.000 2.085 66 E HA -0.230 4.120 4.350 0.001 0.000 0.194 66 E C 2.087 178.690 176.600 0.003 0.000 0.994 66 E CA 1.211 57.622 56.400 0.018 0.000 0.801 66 E CB -0.319 29.396 29.700 0.025 0.000 0.743 66 E HN 0.819 nan 8.360 nan 0.000 0.453 67 H N 0.146 119.194 119.070 -0.037 0.000 2.395 67 H HA 0.014 4.570 4.556 0.001 0.000 0.299 67 H C 0.660 175.965 175.328 -0.038 0.000 1.070 67 H CA 1.402 57.424 56.048 -0.043 0.000 1.356 67 H CB 0.304 30.054 29.762 -0.019 0.000 1.401 67 H HN 0.185 nan 8.280 nan 0.000 0.524 68 G N 0.688 109.487 108.800 -0.001 0.000 2.712 68 G HA2 -0.191 3.770 3.960 0.001 0.000 0.686 68 G HA3 -0.191 3.770 3.960 0.001 0.000 0.686 68 G C -0.702 174.255 174.900 0.094 0.000 1.181 68 G CA -0.124 44.961 45.100 -0.025 0.000 0.762 68 G HN 0.379 nan 8.290 nan 0.000 0.641 69 L N 3.093 124.330 121.223 0.023 0.000 2.499 69 L HA 0.169 4.510 4.340 0.001 0.000 0.273 69 L C 1.485 178.508 176.870 0.255 0.000 1.195 69 L CA -0.663 54.201 54.840 0.039 0.000 0.882 69 L CB 0.559 42.423 42.059 -0.325 0.000 1.133 69 L HN 0.845 nan 8.230 nan 0.000 0.483 70 H N 4.791 124.004 119.070 0.239 0.000 2.964 70 H HA 0.093 4.649 4.556 0.001 0.000 0.328 70 H C -0.497 175.064 175.328 0.388 0.000 1.030 70 H CA -0.149 56.080 56.048 0.302 0.000 1.445 70 H CB 1.063 30.960 29.762 0.225 0.000 1.449 70 H HN 0.720 nan 8.280 nan 0.000 0.581 71 A N 8.360 131.080 122.820 -0.167 0.000 2.362 71 A HA 0.300 4.620 4.320 0.001 0.000 0.276 71 A C -2.101 175.309 177.584 -0.290 0.000 1.153 71 A CA -1.388 50.626 52.037 -0.038 0.000 0.813 71 A CB 0.102 19.141 19.000 0.066 0.000 1.081 71 A HN 0.656 nan 8.150 nan 0.000 0.507 72 P HA 0.287 nan 4.420 nan 0.000 0.272 72 P C -0.394 176.834 177.300 -0.119 0.000 1.240 72 P CA -0.172 62.900 63.100 -0.046 0.000 0.791 72 P CB 0.916 32.542 31.700 -0.123 0.000 0.978 73 A N 1.995 124.745 122.820 -0.115 0.000 2.391 73 A HA 0.382 4.702 4.320 0.001 0.000 0.316 73 A C -0.512 176.934 177.584 -0.230 0.000 1.381 73 A CA -0.393 51.609 52.037 -0.060 0.000 0.998 73 A CB -0.925 18.088 19.000 0.022 0.000 1.147 73 A HN 0.395 nan 8.150 nan 0.000 0.545 74 Y N 1.100 121.334 120.300 -0.111 0.000 2.316 74 Y HA 0.388 4.939 4.550 0.001 0.000 0.324 74 Y C 1.162 176.800 175.900 -0.436 0.000 1.267 74 Y CA 0.118 57.972 58.100 -0.410 0.000 1.311 74 Y CB 1.276 39.216 38.460 -0.866 0.000 1.267 74 Y HN 0.695 nan 8.280 nan 0.000 0.516 75 A N 2.870 125.521 122.820 -0.282 0.000 3.063 75 A HA 0.165 4.485 4.320 0.001 0.000 0.263 75 A C -1.053 176.369 177.584 -0.271 0.000 1.736 75 A CA -0.641 51.272 52.037 -0.207 0.000 1.408 75 A CB -1.415 17.503 19.000 -0.136 0.000 1.108 75 A HN 0.724 nan 8.150 nan 0.000 0.621 76 W N 0.683 121.884 121.300 -0.166 0.000 2.295 76 W HA 0.129 4.789 4.660 0.000 0.000 0.335 76 W C 1.531 177.871 176.519 -0.298 0.000 1.351 76 W CA 0.588 57.736 57.345 -0.327 0.000 1.273 76 W CB 0.438 29.527 29.460 -0.618 0.000 1.214 76 W HN 0.709 nan 8.180 nan 0.000 0.563 77 S N 0.679 116.381 115.700 0.003 0.000 2.547 77 S HA -0.233 4.238 4.470 0.001 0.000 0.235 77 S C 1.046 175.719 174.600 0.122 0.000 0.980 77 S CA 1.283 59.520 58.200 0.062 0.000 0.941 77 S CB -0.725 62.539 63.200 0.107 0.000 0.763 77 S HN 0.716 nan 8.310 nan 0.000 0.532 78 H N -0.613 118.601 119.070 0.241 0.000 2.551 78 H HA 0.444 5.000 4.556 0.001 0.000 0.271 78 H C 0.209 175.631 175.328 0.156 0.000 0.984 78 H CA -0.691 55.460 56.048 0.171 0.000 1.164 78 H CB -0.834 28.965 29.762 0.062 0.000 1.437 78 H HN 0.358 nan 8.280 nan 0.000 0.550 79 N N 1.092 119.813 118.700 0.035 0.000 2.520 79 N HA 0.376 5.116 4.740 0.001 0.000 0.273 79 N C -0.199 175.336 175.510 0.042 0.000 1.155 79 N CA 0.514 53.605 53.050 0.069 0.000 0.967 79 N CB 0.735 39.262 38.487 0.067 0.000 1.092 79 N HN 0.661 nan 8.380 nan 0.000 0.457 80 G N 2.290 111.089 108.800 -0.002 0.000 2.885 80 G HA2 -0.121 3.840 3.960 0.001 0.000 0.685 80 G HA3 -0.121 3.840 3.960 0.001 0.000 0.685 80 G C -1.992 172.812 174.900 -0.159 0.000 1.216 80 G CA -1.007 44.040 45.100 -0.088 0.000 0.790 80 G HN 0.383 nan 8.290 nan 0.000 0.631 81 P HA -0.105 nan 4.420 nan 0.000 0.217 81 P C 1.288 178.410 177.300 -0.297 0.000 1.148 81 P CA 1.494 64.340 63.100 -0.424 0.000 0.828 81 P CB -0.054 31.239 31.700 -0.679 0.000 0.783 82 F N -0.664 119.282 119.950 -0.007 0.000 2.727 82 F HA 0.189 4.716 4.527 0.000 0.000 0.302 82 F C 0.981 176.791 175.800 0.016 0.000 1.097 82 F CA -0.528 57.470 58.000 -0.003 0.000 1.330 82 F CB -0.008 38.996 39.000 0.006 0.000 1.084 82 F HN -0.226 nan 8.300 nan 0.000 0.578 83 E N 1.654 121.937 120.200 0.138 0.000 2.197 83 E HA 0.209 4.560 4.350 0.001 0.000 0.281 83 E C 0.352 177.059 176.600 0.178 0.000 0.995 83 E CA -0.199 56.294 56.400 0.154 0.000 0.808 83 E CB 1.352 31.141 29.700 0.148 0.000 1.093 83 E HN 0.092 nan 8.360 nan 0.000 0.394 84 T N -0.653 114.024 114.554 0.204 0.000 2.862 84 T HA 0.505 4.855 4.350 0.001 0.000 0.276 84 T C 0.538 175.407 174.700 0.282 0.000 0.974 84 T CA -0.632 61.617 62.100 0.247 0.000 0.966 84 T CB 0.413 69.442 68.868 0.268 0.000 1.072 84 T HN 0.252 nan 8.240 nan 0.000 0.538 85 F N 0.602 120.694 119.950 0.237 0.000 2.444 85 F HA 0.253 4.781 4.527 0.001 0.000 0.331 85 F C 1.245 177.110 175.800 0.108 0.000 1.167 85 F CA -0.712 57.307 58.000 0.032 0.000 1.262 85 F CB 0.597 39.432 39.000 -0.276 0.000 1.196 85 F HN 0.577 nan 8.300 nan 0.000 0.583 86 D N 1.283 121.874 120.400 0.318 0.000 2.380 86 D HA 0.052 4.692 4.640 0.001 0.000 0.230 86 D C 0.922 177.277 176.300 0.092 0.000 1.154 86 D CA 0.024 54.154 54.000 0.217 0.000 0.859 86 D CB 0.159 41.063 40.800 0.174 0.000 1.045 86 D HN 0.481 nan 8.370 nan 0.000 0.495 87 H N 2.538 121.645 119.070 0.063 0.000 2.521 87 H HA -0.070 4.487 4.556 0.001 0.000 0.286 87 H C 1.476 176.760 175.328 -0.074 0.000 1.034 87 H CA 1.007 57.038 56.048 -0.028 0.000 1.278 87 H CB 0.520 30.259 29.762 -0.038 0.000 1.386 87 H HN 0.523 nan 8.280 nan 0.000 0.567 88 A N 0.263 123.109 122.820 0.043 0.000 1.930 88 A HA -0.115 4.205 4.320 0.001 0.000 0.215 88 A C 2.616 180.158 177.584 -0.070 0.000 1.176 88 A CA 1.322 53.339 52.037 -0.034 0.000 0.632 88 A CB -0.381 18.601 19.000 -0.029 0.000 0.819 88 A HN 0.304 nan 8.150 nan 0.000 0.445 89 S N -0.413 115.266 115.700 -0.034 0.000 2.387 89 S HA -0.064 4.407 4.470 0.001 0.000 0.226 89 S C 1.891 176.479 174.600 -0.019 0.000 1.026 89 S CA 1.162 59.347 58.200 -0.026 0.000 0.972 89 S CB -0.489 62.739 63.200 0.047 0.000 0.814 89 S HN 0.487 nan 8.310 nan 0.000 0.477 90 I N 1.204 121.734 120.570 -0.068 0.000 2.179 90 I HA -0.175 3.995 4.170 0.001 0.000 0.242 90 I C 2.788 178.907 176.117 0.003 0.000 1.088 90 I CA 1.470 62.737 61.300 -0.055 0.000 1.357 90 I CB -0.404 37.414 38.000 -0.304 0.000 1.051 90 I HN 0.324 nan 8.210 nan 0.000 0.409 91 R N 1.206 121.650 120.500 -0.093 0.000 2.080 91 R HA -0.197 4.143 4.340 0.001 0.000 0.236 91 R C 2.488 178.773 176.300 -0.025 0.000 1.137 91 R CA 1.686 57.703 56.100 -0.139 0.000 0.943 91 R CB -0.194 29.952 30.300 -0.257 0.000 0.846 91 R HN 0.228 nan 8.270 nan 0.000 0.431 92 R N -0.713 119.750 120.500 -0.061 0.000 2.096 92 R HA -0.079 4.261 4.340 0.001 0.000 0.235 92 R C 2.324 178.688 176.300 0.107 0.000 1.127 92 R CA 1.340 57.416 56.100 -0.039 0.000 0.968 92 R CB -0.433 29.636 30.300 -0.385 0.000 0.861 92 R HN 0.465 nan 8.270 nan 0.000 0.440 93 G N -0.330 108.507 108.800 0.061 0.000 2.422 93 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 93 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 93 G C 1.201 175.966 174.900 -0.225 0.000 1.140 93 G CA 0.438 45.583 45.100 0.075 0.000 0.775 93 G HN 0.371 nan 8.290 nan 0.000 0.545 94 Y N 0.860 120.829 120.300 -0.552 0.000 2.181 94 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 94 Y C 2.875 178.634 175.900 -0.236 0.000 1.146 94 Y CA 2.260 59.834 58.100 -0.876 0.000 1.164 94 Y CB -0.256 37.932 38.460 -0.453 0.000 0.982 94 Y HN 0.324 nan 8.280 nan 0.000 0.515 95 Q N -0.392 119.391 119.800 -0.028 0.000 2.096 95 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 95 Q C 2.123 178.066 176.000 -0.095 0.000 0.982 95 Q CA 2.350 58.158 55.803 0.008 0.000 0.850 95 Q CB -0.217 28.631 28.738 0.183 0.000 0.901 95 Q HN 0.452 nan 8.270 nan 0.000 0.422 96 V N 0.427 120.320 119.914 -0.035 0.000 2.343 96 V HA -0.263 3.857 4.120 0.001 0.000 0.247 96 V C 2.034 178.061 176.094 -0.112 0.000 1.051 96 V CA 2.009 64.283 62.300 -0.044 0.000 1.036 96 V CB -0.931 30.920 31.823 0.047 0.000 0.654 96 V HN 0.504 nan 8.190 nan 0.000 0.451 97 Y N 1.860 122.008 120.300 -0.254 0.000 2.097 97 Y HA -0.295 4.256 4.550 0.001 0.000 0.282 97 Y C 2.720 178.469 175.900 -0.252 0.000 1.152 97 Y CA 2.431 60.389 58.100 -0.237 0.000 1.136 97 Y CB -0.387 37.890 38.460 -0.305 0.000 0.975 97 Y HN 0.147 nan 8.280 nan 0.000 0.498 98 R N 0.944 121.056 120.500 -0.648 0.000 2.080 98 R HA -0.167 4.174 4.340 0.001 0.000 0.236 98 R C 1.982 178.089 176.300 -0.321 0.000 1.137 98 R CA 2.472 58.262 56.100 -0.517 0.000 0.943 98 R CB -0.665 29.428 30.300 -0.345 0.000 0.846 98 R HN 0.595 nan 8.270 nan 0.000 0.431 99 E N -1.009 119.055 120.200 -0.227 0.000 2.358 99 E HA -0.020 4.330 4.350 0.001 0.000 0.195 99 E C 1.348 177.863 176.600 -0.141 0.000 1.010 99 E CA 1.028 57.341 56.400 -0.146 0.000 0.856 99 E CB 0.437 30.076 29.700 -0.102 0.000 0.795 99 E HN 0.219 nan 8.360 nan 0.000 0.504 100 V N -0.667 119.143 119.914 -0.173 0.000 3.134 100 V HA -0.098 4.022 4.120 0.001 0.000 0.222 100 V C 2.131 178.151 176.094 -0.124 0.000 1.247 100 V CA 0.377 62.606 62.300 -0.118 0.000 1.281 100 V CB -0.128 31.649 31.823 -0.077 0.000 1.169 100 V HN 0.322 nan 8.190 nan 0.000 0.512 101 C N 1.753 120.957 119.300 -0.161 0.000 2.446 101 C HA 0.061 4.522 4.460 0.001 0.000 0.277 101 C C 3.077 177.975 174.990 -0.153 0.000 1.275 101 C CA 0.710 59.688 59.018 -0.067 0.000 1.727 101 C CB -1.332 26.445 27.740 0.061 0.000 2.010 101 C HN 0.605 nan 8.230 nan 0.000 0.486 102 A N 0.929 123.386 122.820 -0.604 0.000 2.084 102 A HA 0.035 4.355 4.320 0.001 0.000 0.221 102 A C 2.295 179.742 177.584 -0.230 0.000 1.161 102 A CA 1.891 53.611 52.037 -0.529 0.000 0.653 102 A CB -0.658 17.917 19.000 -0.708 0.000 0.802 102 A HN 0.639 nan 8.150 nan 0.000 0.457 103 A N -1.979 120.734 122.820 -0.178 0.000 2.067 103 A HA -0.039 4.282 4.320 0.001 0.000 0.219 103 A C 1.855 179.332 177.584 -0.178 0.000 1.158 103 A CA 1.688 53.635 52.037 -0.149 0.000 0.661 103 A CB -0.592 18.357 19.000 -0.084 0.000 0.801 103 A HN 0.666 nan 8.150 nan 0.000 0.452 104 C N -2.338 116.902 119.300 -0.099 0.000 3.919 104 C HA 0.328 4.788 4.460 0.001 0.000 0.422 104 C C 0.365 175.282 174.990 -0.122 0.000 1.533 104 C CA -0.692 58.292 59.018 -0.057 0.000 2.014 104 C CB -0.575 27.137 27.740 -0.046 0.000 2.967 104 C HN 0.537 nan 8.230 nan 0.000 0.692 105 H N 1.747 120.850 119.070 0.054 0.000 2.481 105 H HA 0.418 4.975 4.556 0.001 0.000 0.333 105 H C -0.081 175.353 175.328 0.176 0.000 1.066 105 H CA 0.310 56.442 56.048 0.140 0.000 1.209 105 H CB 1.923 31.804 29.762 0.198 0.000 1.445 105 H HN 0.353 nan 8.280 nan 0.000 0.488 106 S N 2.333 118.181 115.700 0.246 0.000 2.652 106 S HA 0.341 4.812 4.470 0.001 0.000 0.270 106 S C 0.135 174.816 174.600 0.134 0.000 1.243 106 S CA -0.814 57.485 58.200 0.166 0.000 0.999 106 S CB 1.503 64.756 63.200 0.088 0.000 0.973 106 S HN 0.394 nan 8.310 nan 0.000 0.544 107 L N 1.423 122.669 121.223 0.038 0.000 2.861 107 L HA 0.396 4.736 4.340 0.001 0.000 0.290 107 L C 0.133 176.959 176.870 -0.074 0.000 1.346 107 L CA 0.001 54.787 54.840 -0.091 0.000 0.779 107 L CB 0.386 42.292 42.059 -0.254 0.000 1.143 107 L HN 0.698 nan 8.230 nan 0.000 0.548 108 D N 0.173 120.545 120.400 -0.047 0.000 2.182 108 D HA -0.150 4.491 4.640 0.001 0.000 0.201 108 D C 1.384 177.633 176.300 -0.084 0.000 0.986 108 D CA 1.220 55.185 54.000 -0.058 0.000 0.847 108 D CB 0.271 41.028 40.800 -0.072 0.000 0.942 108 D HN 0.479 nan 8.370 nan 0.000 0.467 109 R N 0.123 120.576 120.500 -0.079 0.000 2.317 109 R HA 0.164 4.505 4.340 0.001 0.000 0.208 109 R C -0.003 176.346 176.300 0.081 0.000 0.914 109 R CA -0.003 56.059 56.100 -0.064 0.000 1.060 109 R CB 0.750 30.986 30.300 -0.105 0.000 1.015 109 R HN -0.025 nan 8.270 nan 0.000 0.498 110 V N 1.755 121.712 119.914 0.072 0.000 2.347 110 V HA 0.416 4.536 4.120 0.001 0.000 0.280 110 V C 0.262 176.329 176.094 -0.045 0.000 1.021 110 V CA -0.979 61.315 62.300 -0.010 0.000 0.847 110 V CB 1.251 33.006 31.823 -0.112 0.000 0.990 110 V HN 0.205 nan 8.190 nan 0.000 0.444 111 A N 3.845 126.542 122.820 -0.206 0.000 2.331 111 A HA 0.443 4.763 4.320 0.001 0.000 0.283 111 A C 0.536 177.993 177.584 -0.211 0.000 1.142 111 A CA -0.408 51.300 52.037 -0.550 0.000 0.812 111 A CB 0.223 18.763 19.000 -0.767 0.000 1.074 111 A HN 0.941 nan 8.150 nan 0.000 0.497 112 W N 1.357 122.576 121.300 -0.136 0.000 2.304 112 W HA -0.334 4.326 4.660 0.001 0.000 0.315 112 W C 2.585 179.077 176.519 -0.045 0.000 1.233 112 W CA 2.060 59.371 57.345 -0.057 0.000 1.261 112 W CB -0.047 29.374 29.460 -0.065 0.000 1.150 112 W HN 0.877 nan 8.180 nan 0.000 0.494 113 R N 0.309 120.906 120.500 0.162 0.000 2.159 113 R HA -0.161 4.180 4.340 0.001 0.000 0.237 113 R C 1.783 178.154 176.300 0.119 0.000 1.131 113 R CA 1.882 58.041 56.100 0.098 0.000 0.982 113 R CB -1.758 28.562 30.300 0.033 0.000 0.868 113 R HN 0.267 nan 8.270 nan 0.000 0.453 114 T N -0.898 113.742 114.554 0.145 0.000 2.995 114 T HA 0.017 4.368 4.350 0.001 0.000 0.269 114 T C 1.692 176.618 174.700 0.376 0.000 1.091 114 T CA 0.503 62.757 62.100 0.257 0.000 1.128 114 T CB -0.054 68.960 68.868 0.243 0.000 0.891 114 T HN 0.096 nan 8.240 nan 0.000 0.492 115 L N 1.347 122.731 121.223 0.269 0.000 2.291 115 L HA 0.227 4.568 4.340 0.001 0.000 0.214 115 L C 1.004 177.919 176.870 0.075 0.000 1.120 115 L CA 0.369 55.272 54.840 0.105 0.000 0.799 115 L CB -0.629 41.466 42.059 0.060 0.000 0.925 115 L HN 0.163 nan 8.230 nan 0.000 0.446 116 V N 0.946 120.922 119.914 0.102 0.000 2.485 116 V HA 0.342 4.462 4.120 0.001 0.000 0.287 116 V C 1.461 177.595 176.094 0.067 0.000 1.022 116 V CA 0.715 63.060 62.300 0.075 0.000 1.067 116 V CB -0.112 31.749 31.823 0.063 0.000 0.967 116 V HN 0.634 nan 8.190 nan 0.000 0.479 117 G N 3.571 112.395 108.800 0.040 0.000 2.179 117 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 117 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 117 G C 0.391 175.300 174.900 0.016 0.000 0.977 117 G CA 0.349 45.463 45.100 0.022 0.000 0.641 117 G HN 0.654 nan 8.290 nan 0.000 0.533 118 V N 0.097 120.018 119.914 0.013 0.000 2.854 118 V HA 0.264 4.384 4.120 0.001 0.000 0.236 118 V C 2.146 178.235 176.094 -0.009 0.000 1.157 118 V CA 2.482 64.791 62.300 0.016 0.000 1.187 118 V CB 0.752 32.446 31.823 -0.216 0.000 0.949 118 V HN 1.018 nan 8.190 nan 0.000 0.488 119 S N -1.892 113.731 115.700 -0.128 0.000 2.684 119 S HA 0.338 4.809 4.470 0.001 0.000 0.268 119 S C 0.125 174.465 174.600 -0.433 0.000 1.075 119 S CA -0.263 57.799 58.200 -0.229 0.000 1.184 119 S CB 0.352 63.399 63.200 -0.256 0.000 1.129 119 S HN 0.606 nan 8.310 nan 0.000 0.630 120 H N 1.306 120.316 119.070 -0.100 0.000 3.008 120 H HA 0.629 5.186 4.556 0.001 0.000 0.354 120 H C -0.258 175.040 175.328 -0.050 0.000 1.252 120 H CA -0.266 55.737 56.048 -0.076 0.000 1.117 120 H CB 1.220 30.921 29.762 -0.102 0.000 1.857 120 H HN 0.229 nan 8.280 nan 0.000 0.547 121 T N -1.927 112.685 114.554 0.095 0.000 2.816 121 T HA 0.052 4.402 4.350 0.001 0.000 0.282 121 T C 1.270 175.991 174.700 0.036 0.000 0.993 121 T CA -0.666 61.459 62.100 0.042 0.000 0.994 121 T CB 0.944 69.825 68.868 0.021 0.000 1.025 121 T HN 0.697 nan 8.240 nan 0.000 0.529 122 N N 0.471 119.181 118.700 0.016 0.000 2.120 122 N HA -0.169 4.571 4.740 0.001 0.000 0.188 122 N C 1.438 176.939 175.510 -0.015 0.000 1.024 122 N CA 1.613 54.666 53.050 0.004 0.000 0.852 122 N CB -0.198 38.290 38.487 0.001 0.000 1.003 122 N HN 0.655 nan 8.380 nan 0.000 0.424 123 E N 1.031 121.224 120.200 -0.013 0.000 2.051 123 E HA -0.108 4.243 4.350 0.001 0.000 0.192 123 E C 1.906 178.485 176.600 -0.035 0.000 0.991 123 E CA 1.042 57.427 56.400 -0.024 0.000 0.799 123 E CB -0.274 29.418 29.700 -0.015 0.000 0.748 123 E HN 0.501 nan 8.360 nan 0.000 0.449 124 E N -0.004 120.188 120.200 -0.013 0.000 2.085 124 E HA -0.149 4.201 4.350 0.001 0.000 0.194 124 E C 2.027 178.569 176.600 -0.097 0.000 0.994 124 E CA 1.328 57.718 56.400 -0.016 0.000 0.801 124 E CB -0.004 29.739 29.700 0.071 0.000 0.743 124 E HN 0.072 nan 8.360 nan 0.000 0.453 125 V N 0.941 120.793 119.914 -0.104 0.000 2.453 125 V HA -0.209 3.912 4.120 0.001 0.000 0.247 125 V C 2.359 178.306 176.094 -0.245 0.000 1.048 125 V CA 1.597 63.792 62.300 -0.174 0.000 1.049 125 V CB -0.474 31.316 31.823 -0.056 0.000 0.672 125 V HN 0.187 nan 8.190 nan 0.000 0.457 126 R N 0.609 121.012 120.500 -0.161 0.000 2.091 126 R HA -0.192 4.148 4.340 0.001 0.000 0.238 126 R C 2.116 178.296 176.300 -0.199 0.000 1.136 126 R CA 2.268 58.266 56.100 -0.171 0.000 0.959 126 R CB -0.330 29.910 30.300 -0.099 0.000 0.856 126 R HN 0.660 nan 8.270 nan 0.000 0.437 127 N N -0.479 118.126 118.700 -0.158 0.000 2.244 127 N HA -0.125 4.615 4.740 0.001 0.000 0.183 127 N C 1.821 177.220 175.510 -0.184 0.000 1.016 127 N CA 1.353 54.321 53.050 -0.138 0.000 0.866 127 N CB -0.007 38.428 38.487 -0.087 0.000 0.980 127 N HN 0.238 nan 8.380 nan 0.000 0.430 128 M N 0.463 119.906 119.600 -0.262 0.000 2.156 128 M HA -0.031 4.450 4.480 0.001 0.000 0.264 128 M C 2.418 178.413 176.300 -0.508 0.000 1.067 128 M CA 0.994 56.112 55.300 -0.302 0.000 1.131 128 M CB -0.210 32.204 32.600 -0.310 0.000 1.368 128 M HN 0.210 nan 8.290 nan 0.000 0.416 129 A N 0.449 122.724 122.820 -0.909 0.000 1.933 129 A HA -0.169 4.151 4.320 0.001 0.000 0.218 129 A C 1.847 179.300 177.584 -0.218 0.000 1.175 129 A CA 1.626 53.050 52.037 -1.022 0.000 0.628 129 A CB -0.695 17.637 19.000 -1.114 0.000 0.814 129 A HN 0.537 nan 8.150 nan 0.000 0.444 130 E N -0.148 119.940 120.200 -0.185 0.000 2.338 130 E HA -0.140 4.210 4.350 0.001 0.000 0.197 130 E C 1.436 178.013 176.600 -0.039 0.000 1.007 130 E CA 0.779 57.142 56.400 -0.062 0.000 0.849 130 E CB -0.107 29.544 29.700 -0.081 0.000 0.774 130 E HN 0.719 nan 8.360 nan 0.000 0.506 131 E N -0.263 119.874 120.200 -0.105 0.000 2.478 131 E HA -0.038 4.313 4.350 0.001 0.000 0.198 131 E C -0.182 176.185 176.600 -0.388 0.000 1.046 131 E CA 0.329 56.574 56.400 -0.260 0.000 0.870 131 E CB 0.167 29.638 29.700 -0.382 0.000 0.818 131 E HN 0.107 nan 8.360 nan 0.000 0.527 132 F N 0.589 120.583 119.950 0.073 0.000 2.523 132 F HA 0.327 4.855 4.527 0.001 0.000 0.329 132 F C 0.555 176.437 175.800 0.138 0.000 1.061 132 F CA -0.980 57.084 58.000 0.107 0.000 0.967 132 F CB 1.431 40.548 39.000 0.195 0.000 1.218 132 F HN -0.302 nan 8.300 nan 0.000 0.480 133 E N 0.792 121.130 120.200 0.230 0.000 2.183 133 E HA 0.412 4.763 4.350 0.001 0.000 0.271 133 E C -1.706 174.920 176.600 0.043 0.000 0.919 133 E CA -0.712 55.796 56.400 0.179 0.000 0.781 133 E CB 2.197 31.953 29.700 0.094 0.000 1.140 133 E HN 0.490 nan 8.360 nan 0.000 0.402 134 Y N 0.306 120.683 120.300 0.129 0.000 2.576 134 Y HA 0.179 4.729 4.550 0.001 0.000 0.346 134 Y C -0.100 175.851 175.900 0.085 0.000 1.018 134 Y CA -1.243 56.926 58.100 0.116 0.000 1.050 134 Y CB 1.502 40.038 38.460 0.128 0.000 1.280 134 Y HN 0.370 nan 8.280 nan 0.000 0.474 135 D N 1.831 122.369 120.400 0.230 0.000 2.417 135 D HA 0.024 4.665 4.640 0.001 0.000 0.250 135 D C -0.547 175.837 176.300 0.140 0.000 1.166 135 D CA 0.499 54.587 54.000 0.146 0.000 0.881 135 D CB 0.954 41.821 40.800 0.112 0.000 1.164 135 D HN 0.480 nan 8.370 nan 0.000 0.467 136 D N 0.886 121.348 120.400 0.103 0.000 2.487 136 D HA 0.161 4.802 4.640 0.001 0.000 0.262 136 D C -0.286 176.051 176.300 0.062 0.000 1.130 136 D CA -0.498 53.550 54.000 0.080 0.000 1.038 136 D CB 1.049 41.890 40.800 0.068 0.000 1.142 136 D HN 0.178 nan 8.370 nan 0.000 0.575 137 E N 0.916 121.146 120.200 0.049 0.000 2.373 137 E HA 0.223 4.574 4.350 0.001 0.000 0.267 137 E C -1.791 174.830 176.600 0.035 0.000 1.032 137 E CA -1.341 55.082 56.400 0.039 0.000 0.889 137 E CB 0.559 30.278 29.700 0.032 0.000 0.984 137 E HN 0.302 nan 8.360 nan 0.000 0.425 138 P HA -0.076 nan 4.420 nan 0.000 0.268 138 P C -0.747 176.568 177.300 0.024 0.000 1.208 138 P CA -0.186 62.930 63.100 0.028 0.000 0.777 138 P CB 0.498 32.213 31.700 0.025 0.000 0.875 139 D N 0.640 121.053 120.400 0.022 0.000 2.393 139 D HA -0.026 4.614 4.640 0.001 0.000 0.246 139 D C 1.051 177.361 176.300 0.016 0.000 1.275 139 D CA -0.214 53.797 54.000 0.019 0.000 0.979 139 D CB -0.055 40.755 40.800 0.017 0.000 1.101 139 D HN 0.253 nan 8.370 nan 0.000 0.505 140 E N -0.849 119.359 120.200 0.014 0.000 2.455 140 E HA -0.178 4.172 4.350 0.001 0.000 0.202 140 E C 1.105 177.712 176.600 0.012 0.000 1.045 140 E CA 0.871 57.279 56.400 0.012 0.000 0.872 140 E CB -0.173 29.534 29.700 0.011 0.000 0.792 140 E HN 0.577 nan 8.360 nan 0.000 0.542 141 Q N -1.194 118.613 119.800 0.012 0.000 2.247 141 Q HA 0.220 4.560 4.340 0.001 0.000 0.211 141 Q C 0.923 176.931 176.000 0.012 0.000 0.861 141 Q CA 0.361 56.171 55.803 0.011 0.000 0.949 141 Q CB 1.115 29.859 28.738 0.011 0.000 1.115 141 Q HN 0.309 nan 8.270 nan 0.000 0.507 142 G N 1.391 110.200 108.800 0.014 0.000 2.176 142 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 142 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 142 G C -0.217 174.693 174.900 0.017 0.000 0.979 142 G CA -0.015 45.094 45.100 0.015 0.000 0.641 142 G HN 0.374 nan 8.290 nan 0.000 0.530 143 N N 2.348 121.059 118.700 0.017 0.000 2.530 143 N HA 0.484 5.225 4.740 0.001 0.000 0.273 143 N C -2.089 173.434 175.510 0.022 0.000 1.173 143 N CA -0.953 52.108 53.050 0.018 0.000 0.967 143 N CB 1.308 39.804 38.487 0.016 0.000 1.109 143 N HN 0.163 nan 8.380 nan 0.000 0.453 144 P HA 0.075 nan 4.420 nan 0.000 0.271 144 P C -1.302 176.017 177.300 0.031 0.000 1.218 144 P CA 0.044 63.162 63.100 0.029 0.000 0.780 144 P CB 0.792 32.509 31.700 0.029 0.000 0.901 145 K N 0.727 121.150 120.400 0.038 0.000 2.536 145 K HA 0.587 4.908 4.320 0.001 0.000 0.269 145 K C -0.820 175.812 176.600 0.055 0.000 0.965 145 K CA -1.181 55.130 56.287 0.041 0.000 0.860 145 K CB 1.788 34.309 32.500 0.036 0.000 1.423 145 K HN 0.064 nan 8.250 nan 0.000 0.438 146 K N 1.356 121.791 120.400 0.057 0.000 2.185 146 K HA 0.516 4.837 4.320 0.001 0.000 0.240 146 K C -0.492 176.158 176.600 0.083 0.000 0.983 146 K CA -0.790 55.544 56.287 0.079 0.000 0.873 146 K CB 1.817 34.360 32.500 0.072 0.000 1.118 146 K HN 0.911 nan 8.250 nan 0.000 0.441 147 R N -0.685 119.886 120.500 0.118 0.000 2.710 147 R HA 0.501 4.842 4.340 0.001 0.000 0.270 147 R C -2.884 173.509 176.300 0.155 0.000 1.021 147 R CA -1.645 54.519 56.100 0.107 0.000 0.889 147 R CB 1.392 31.744 30.300 0.088 0.000 1.243 147 R HN 0.255 nan 8.270 nan 0.000 0.464 148 P HA 0.114 nan 4.420 nan 0.000 0.274 148 P C -0.104 177.284 177.300 0.146 0.000 1.237 148 P CA -0.068 63.113 63.100 0.134 0.000 0.793 148 P CB 0.768 32.500 31.700 0.053 0.000 0.977 149 G N 1.535 110.467 108.800 0.220 0.000 2.594 149 G HA2 0.394 4.354 3.960 0.001 0.000 0.243 149 G HA3 0.394 4.354 3.960 0.001 0.000 0.243 149 G C -0.250 174.566 174.900 -0.140 0.000 1.229 149 G CA -0.467 44.640 45.100 0.012 0.000 0.843 149 G HN 0.646 nan 8.290 nan 0.000 0.578 150 K N 0.158 120.426 120.400 -0.221 0.000 2.409 150 K HA 0.462 4.782 4.320 0.001 0.000 0.252 150 K C 0.823 177.361 176.600 -0.104 0.000 1.036 150 K CA -1.050 55.145 56.287 -0.152 0.000 0.871 150 K CB 1.426 33.863 32.500 -0.104 0.000 1.374 150 K HN 0.226 nan 8.250 nan 0.000 0.459 151 L N 0.938 122.123 121.223 -0.063 0.000 2.129 151 L HA -0.232 4.108 4.340 0.001 0.000 0.212 151 L C 2.398 179.281 176.870 0.022 0.000 1.087 151 L CA 2.040 56.889 54.840 0.014 0.000 0.757 151 L CB -0.619 41.439 42.059 -0.001 0.000 0.896 151 L HN 0.899 nan 8.230 nan 0.000 0.434 152 S N -2.214 113.464 115.700 -0.037 0.000 2.481 152 S HA -0.043 4.427 4.470 0.001 0.000 0.231 152 S C 0.688 175.203 174.600 -0.142 0.000 0.996 152 S CA 0.078 58.230 58.200 -0.081 0.000 0.942 152 S CB -0.436 62.733 63.200 -0.051 0.000 0.768 152 S HN 0.296 nan 8.310 nan 0.000 0.520 153 D N 0.910 121.259 120.400 -0.085 0.000 2.344 153 D HA 0.281 4.922 4.640 0.001 0.000 0.244 153 D C -0.650 175.585 176.300 -0.108 0.000 1.134 153 D CA 0.038 53.988 54.000 -0.084 0.000 0.930 153 D CB 0.347 40.913 40.800 -0.390 0.000 1.175 153 D HN 0.294 nan 8.370 nan 0.000 0.437 154 Y N 0.006 120.321 120.300 0.025 0.000 2.352 154 Y HA 0.283 4.833 4.550 0.001 0.000 0.326 154 Y C 0.937 176.691 175.900 -0.243 0.000 1.166 154 Y CA -0.773 57.250 58.100 -0.127 0.000 1.182 154 Y CB 0.806 39.230 38.460 -0.061 0.000 1.216 154 Y HN 0.115 nan 8.280 nan 0.000 0.474 155 I N 6.344 126.594 120.570 -0.534 0.000 2.828 155 I HA -0.055 4.116 4.170 0.001 0.000 0.292 155 I C -1.890 174.093 176.117 -0.222 0.000 1.206 155 I CA -1.290 59.587 61.300 -0.705 0.000 1.420 155 I CB 0.120 37.705 38.000 -0.691 0.000 1.368 155 I HN 0.306 nan 8.210 nan 0.000 0.556 156 P HA 0.131 nan 4.420 nan 0.000 0.275 156 P C -0.084 177.126 177.300 -0.151 0.000 1.228 156 P CA -0.225 62.758 63.100 -0.196 0.000 0.786 156 P CB 1.000 32.469 31.700 -0.385 0.000 0.927 157 G N 2.523 111.275 108.800 -0.081 0.000 2.504 157 G HA2 0.373 4.334 3.960 0.001 0.000 0.288 157 G HA3 0.373 4.334 3.960 0.001 0.000 0.288 157 G C -1.257 173.572 174.900 -0.118 0.000 1.182 157 G CA -1.178 43.889 45.100 -0.055 0.000 0.894 157 G HN 0.361 nan 8.290 nan 0.000 0.521 158 P HA 0.013 nan 4.420 nan 0.000 0.225 158 P C -0.541 176.460 177.300 -0.498 0.000 1.156 158 P CA 0.862 63.694 63.100 -0.446 0.000 0.787 158 P CB 0.208 31.464 31.700 -0.741 0.000 0.802 159 Y N 0.215 120.515 120.300 0.001 0.000 2.429 159 Y HA 0.349 4.900 4.550 0.001 0.000 0.342 159 Y C -0.838 175.059 175.900 -0.005 0.000 1.004 159 Y CA -2.347 55.750 58.100 -0.005 0.000 1.075 159 Y CB 0.888 39.340 38.460 -0.014 0.000 1.214 159 Y HN -0.226 nan 8.280 nan 0.000 0.455 160 P HA -0.022 nan 4.420 nan 0.000 0.225 160 P C -0.968 176.376 177.300 0.072 0.000 1.156 160 P CA 1.035 64.186 63.100 0.085 0.000 0.787 160 P CB 0.403 32.143 31.700 0.066 0.000 0.802 161 N N -2.185 116.565 118.700 0.084 0.000 3.185 161 N HA 0.022 4.762 4.740 0.001 0.000 0.238 161 N C 0.458 175.975 175.510 0.012 0.000 1.451 161 N CA -0.792 52.283 53.050 0.042 0.000 0.888 161 N CB 0.482 38.981 38.487 0.020 0.000 1.413 161 N HN -0.278 nan 8.380 nan 0.000 0.511 162 E N -0.542 119.653 120.200 -0.008 0.000 2.118 162 E HA -0.287 4.063 4.350 0.001 0.000 0.195 162 E C 0.796 177.346 176.600 -0.084 0.000 0.992 162 E CA 1.736 58.110 56.400 -0.043 0.000 0.804 162 E CB 0.054 29.739 29.700 -0.026 0.000 0.741 162 E HN 0.574 nan 8.360 nan 0.000 0.458 163 Q N 0.219 119.982 119.800 -0.061 0.000 2.084 163 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 163 Q C 2.019 177.954 176.000 -0.107 0.000 0.978 163 Q CA 1.874 57.635 55.803 -0.069 0.000 0.844 163 Q CB -0.391 28.323 28.738 -0.039 0.000 0.898 163 Q HN 0.399 nan 8.270 nan 0.000 0.426 164 A N 0.481 123.239 122.820 -0.104 0.000 1.898 164 A HA -0.065 4.255 4.320 0.001 0.000 0.216 164 A C 2.255 179.602 177.584 -0.396 0.000 1.181 164 A CA 1.643 53.600 52.037 -0.134 0.000 0.620 164 A CB -1.014 17.980 19.000 -0.010 0.000 0.819 164 A HN 0.375 nan 8.150 nan 0.000 0.442 165 A N 0.009 122.488 122.820 -0.568 0.000 1.865 165 A HA -0.200 4.120 4.320 0.001 0.000 0.217 165 A C 2.265 179.476 177.584 -0.621 0.000 1.191 165 A CA 1.664 53.047 52.037 -1.090 0.000 0.623 165 A CB -0.508 18.164 19.000 -0.547 0.000 0.826 165 A HN 0.549 nan 8.150 nan 0.000 0.444 166 R N -0.700 119.607 120.500 -0.322 0.000 2.092 166 R HA -0.033 4.307 4.340 0.001 0.000 0.231 166 R C 2.412 178.611 176.300 -0.169 0.000 1.119 166 R CA 1.072 57.054 56.100 -0.197 0.000 0.970 166 R CB -0.444 29.784 30.300 -0.119 0.000 0.864 166 R HN 0.516 nan 8.270 nan 0.000 0.440 167 A N 1.087 123.805 122.820 -0.170 0.000 2.019 167 A HA -0.048 4.273 4.320 0.001 0.000 0.219 167 A C 2.122 179.641 177.584 -0.109 0.000 1.164 167 A CA 1.594 53.563 52.037 -0.113 0.000 0.644 167 A CB -0.287 18.660 19.000 -0.089 0.000 0.805 167 A HN 0.373 nan 8.150 nan 0.000 0.449 168 A N -1.093 121.623 122.820 -0.174 0.000 2.251 168 A HA 0.158 4.478 4.320 0.001 0.000 0.209 168 A C 0.894 178.432 177.584 -0.076 0.000 1.187 168 A CA 0.283 52.260 52.037 -0.101 0.000 0.823 168 A CB -0.095 18.866 19.000 -0.064 0.000 0.846 168 A HN 0.481 nan 8.150 nan 0.000 0.486 169 N N 0.294 118.929 118.700 -0.109 0.000 2.536 169 N HA 0.097 4.838 4.740 0.001 0.000 0.286 169 N C -0.923 174.554 175.510 -0.056 0.000 1.577 169 N CA -0.071 52.937 53.050 -0.071 0.000 0.883 169 N CB 0.558 38.992 38.487 -0.089 0.000 1.390 169 N HN 0.441 nan 8.380 nan 0.000 0.491 170 Q N -0.180 119.591 119.800 -0.048 0.000 2.451 170 Q HA -0.251 4.089 4.340 0.001 0.000 0.305 170 Q C 0.830 176.810 176.000 -0.033 0.000 1.345 170 Q CA 0.767 56.550 55.803 -0.033 0.000 0.854 170 Q CB -1.728 26.999 28.738 -0.018 0.000 1.162 170 Q HN 0.701 nan 8.270 nan 0.000 0.440 171 G N -2.033 106.738 108.800 -0.049 0.000 2.241 171 G HA2 -0.283 3.677 3.960 0.001 0.000 0.244 171 G HA3 -0.283 3.677 3.960 0.001 0.000 0.244 171 G C 0.262 175.137 174.900 -0.042 0.000 0.998 171 G CA 0.101 45.176 45.100 -0.042 0.000 0.621 171 G HN 1.133 nan 8.290 nan 0.000 0.519 172 A N -0.171 122.622 122.820 -0.045 0.000 2.302 172 A HA 0.806 5.127 4.320 0.001 0.000 0.285 172 A C -0.210 177.336 177.584 -0.063 0.000 1.105 172 A CA -0.051 51.964 52.037 -0.036 0.000 0.816 172 A CB 1.253 20.240 19.000 -0.023 0.000 1.067 172 A HN 1.430 nan 8.150 nan 0.000 0.489 173 L N 3.258 124.457 121.223 -0.040 0.000 2.294 173 L HA 0.558 4.898 4.340 0.001 0.000 0.283 173 L C -2.454 174.402 176.870 -0.024 0.000 1.015 173 L CA -1.788 53.021 54.840 -0.051 0.000 0.831 173 L CB 1.182 43.223 42.059 -0.029 0.000 1.217 173 L HN 0.364 nan 8.230 nan 0.000 0.420 174 P HA 0.269 nan 4.420 nan 0.000 0.276 174 P C -2.517 174.795 177.300 0.021 0.000 1.253 174 P CA -0.812 62.215 63.100 -0.121 0.000 0.766 174 P CB 0.078 31.519 31.700 -0.432 0.000 0.845 175 P HA 0.066 nan 4.420 nan 0.000 0.272 175 P C -0.355 177.097 177.300 0.254 0.000 1.223 175 P CA -0.106 63.100 63.100 0.177 0.000 0.784 175 P CB 0.736 32.534 31.700 0.164 0.000 0.923 176 D N 0.550 121.038 120.400 0.148 0.000 2.443 176 D HA 0.026 4.667 4.640 0.001 0.000 0.239 176 D C 0.754 177.109 176.300 0.092 0.000 1.136 176 D CA 0.037 54.109 54.000 0.120 0.000 0.879 176 D CB 0.236 41.062 40.800 0.044 0.000 1.195 176 D HN 0.238 nan 8.370 nan 0.000 0.443 177 L N 2.403 123.658 121.223 0.053 0.000 2.667 177 L HA 0.102 4.443 4.340 0.001 0.000 0.232 177 L C 1.889 178.687 176.870 -0.120 0.000 1.138 177 L CA -0.176 54.642 54.840 -0.037 0.000 0.921 177 L CB 0.071 42.086 42.059 -0.072 0.000 1.180 177 L HN 0.363 nan 8.230 nan 0.000 0.487 178 S N 0.710 116.334 115.700 -0.126 0.000 2.400 178 S HA -0.078 4.393 4.470 0.001 0.000 0.232 178 S C 1.563 176.049 174.600 -0.190 0.000 1.025 178 S CA 1.303 59.390 58.200 -0.188 0.000 0.993 178 S CB -0.012 63.096 63.200 -0.155 0.000 0.808 178 S HN 0.413 nan 8.310 nan 0.000 0.478 179 L N -0.295 120.851 121.223 -0.129 0.000 3.184 179 L HA 0.373 4.713 4.340 0.001 0.000 0.283 179 L C 1.289 178.111 176.870 -0.080 0.000 1.218 179 L CA -0.087 54.685 54.840 -0.114 0.000 1.028 179 L CB 0.115 42.122 42.059 -0.087 0.000 1.400 179 L HN 0.131 nan 8.230 nan 0.000 0.591 180 I N 0.172 120.701 120.570 -0.068 0.000 2.248 180 I HA -0.280 3.890 4.170 0.001 0.000 0.248 180 I C 2.194 178.301 176.117 -0.017 0.000 1.107 180 I CA 1.654 62.940 61.300 -0.023 0.000 1.373 180 I CB 0.068 38.061 38.000 -0.012 0.000 1.055 180 I HN 0.027 nan 8.210 nan 0.000 0.418 181 V N 0.105 119.981 119.914 -0.063 0.000 2.427 181 V HA -0.263 3.857 4.120 0.001 0.000 0.248 181 V C 2.369 178.432 176.094 -0.052 0.000 1.051 181 V CA 1.814 64.075 62.300 -0.064 0.000 1.048 181 V CB -0.719 31.027 31.823 -0.128 0.000 0.666 181 V HN 0.391 nan 8.190 nan 0.000 0.456 182 K N -0.126 120.238 120.400 -0.059 0.000 2.361 182 K HA 0.189 4.510 4.320 0.001 0.000 0.196 182 K C 1.822 178.403 176.600 -0.032 0.000 1.039 182 K CA 0.854 57.113 56.287 -0.047 0.000 1.001 182 K CB 0.024 32.491 32.500 -0.055 0.000 0.795 182 K HN 0.432 nan 8.250 nan 0.000 0.495 183 A N 1.288 124.091 122.820 -0.027 0.000 2.278 183 A HA 0.080 4.401 4.320 0.001 0.000 0.212 183 A C 0.241 177.815 177.584 -0.017 0.000 1.213 183 A CA 0.162 52.188 52.037 -0.018 0.000 0.840 183 A CB 0.162 19.155 19.000 -0.012 0.000 0.866 183 A HN -0.023 nan 8.150 nan 0.000 0.489 184 R N -0.343 120.144 120.500 -0.021 0.000 2.628 184 R HA 0.270 4.611 4.340 0.001 0.000 0.288 184 R C -1.232 175.025 176.300 -0.072 0.000 0.980 184 R CA -0.748 55.308 56.100 -0.074 0.000 0.891 184 R CB 0.870 31.132 30.300 -0.063 0.000 1.188 184 R HN 0.486 nan 8.270 nan 0.000 0.450 185 H N 0.065 119.016 119.070 -0.197 0.000 2.886 185 H HA 0.278 4.834 4.556 0.001 0.000 0.329 185 H C 1.249 176.511 175.328 -0.111 0.000 1.044 185 H CA 2.186 58.157 56.048 -0.129 0.000 1.456 185 H CB 0.462 30.144 29.762 -0.134 0.000 1.464 185 H HN 0.892 nan 8.280 nan 0.000 0.573 186 G N 2.416 110.918 108.800 -0.497 0.000 2.259 186 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 186 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 186 G C 1.167 176.041 174.900 -0.044 0.000 1.001 186 G CA 0.533 45.486 45.100 -0.245 0.000 0.627 186 G HN 1.574 nan 8.290 nan 0.000 0.501 187 G N -0.374 108.409 108.800 -0.030 0.000 2.634 187 G HA2 -0.356 3.604 3.960 0.001 0.000 0.309 187 G HA3 -0.356 3.604 3.960 0.001 0.000 0.309 187 G C 1.560 176.449 174.900 -0.019 0.000 1.265 187 G CA 2.036 47.120 45.100 -0.027 0.000 0.998 187 G HN 1.435 nan 8.290 nan 0.000 0.551 188 C N 0.224 119.414 119.300 -0.183 0.000 2.401 188 C HA -0.026 4.435 4.460 0.001 0.000 0.276 188 C C 2.596 177.609 174.990 0.038 0.000 1.233 188 C CA 1.649 60.437 59.018 -0.383 0.000 1.753 188 C CB -1.411 25.562 27.740 -1.278 0.000 2.029 188 C HN 0.663 nan 8.230 nan 0.000 0.478 189 D N -0.692 119.851 120.400 0.237 0.000 2.123 189 D HA -0.152 4.489 4.640 0.001 0.000 0.196 189 D C 1.721 178.195 176.300 0.291 0.000 0.992 189 D CA 1.455 55.732 54.000 0.461 0.000 0.833 189 D CB -0.563 40.454 40.800 0.360 0.000 0.954 189 D HN 0.671 nan 8.370 nan 0.000 0.455 190 Y N 1.647 121.991 120.300 0.073 0.000 2.145 190 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 190 Y C 2.144 178.055 175.900 0.019 0.000 1.145 190 Y CA 1.167 59.277 58.100 0.018 0.000 1.148 190 Y CB -0.283 38.179 38.460 0.003 0.000 0.981 190 Y HN -0.147 nan 8.280 nan 0.000 0.507 191 I N -0.178 120.321 120.570 -0.119 0.000 2.163 191 I HA -0.318 3.852 4.170 0.001 0.000 0.243 191 I C 2.420 178.445 176.117 -0.153 0.000 1.085 191 I CA 1.708 62.894 61.300 -0.190 0.000 1.347 191 I CB -1.753 36.230 38.000 -0.029 0.000 1.044 191 I HN 0.326 nan 8.210 nan 0.000 0.408 192 F N 2.007 121.899 119.950 -0.096 0.000 2.102 192 F HA -0.220 4.308 4.527 0.001 0.000 0.298 192 F C 2.766 178.412 175.800 -0.256 0.000 1.105 192 F CA 1.937 59.884 58.000 -0.088 0.000 1.239 192 F CB -0.242 38.795 39.000 0.062 0.000 0.991 192 F HN -0.047 nan 8.300 nan 0.000 0.474 193 S N 0.716 116.291 115.700 -0.208 0.000 2.399 193 S HA -0.187 4.283 4.470 0.001 0.000 0.231 193 S C 1.837 175.984 174.600 -0.755 0.000 1.022 193 S CA 1.314 59.154 58.200 -0.600 0.000 0.983 193 S CB -0.640 62.024 63.200 -0.892 0.000 0.803 193 S HN 0.400 nan 8.310 nan 0.000 0.480 194 L N 1.777 122.629 121.223 -0.619 0.000 2.005 194 L HA 0.039 4.379 4.340 0.001 0.000 0.207 194 L C 1.964 178.634 176.870 -0.332 0.000 1.072 194 L CA 1.621 56.175 54.840 -0.475 0.000 0.744 194 L CB -0.564 41.149 42.059 -0.577 0.000 0.895 194 L HN 0.261 nan 8.230 nan 0.000 0.433 195 L N -0.861 120.184 121.223 -0.297 0.000 2.191 195 L HA -0.160 4.181 4.340 0.001 0.000 0.212 195 L C 1.847 178.593 176.870 -0.206 0.000 1.103 195 L CA 1.647 56.378 54.840 -0.182 0.000 0.769 195 L CB -0.945 40.973 42.059 -0.236 0.000 0.908 195 L HN 0.540 nan 8.230 nan 0.000 0.438 196 T N -5.061 109.266 114.554 -0.378 0.000 3.134 196 T HA 0.186 4.537 4.350 0.001 0.000 0.260 196 T C 1.242 175.867 174.700 -0.125 0.000 1.027 196 T CA 0.307 62.218 62.100 -0.315 0.000 0.913 196 T CB 0.514 69.043 68.868 -0.565 0.000 1.046 196 T HN 0.241 nan 8.240 nan 0.000 0.553 197 G N 0.163 108.911 108.800 -0.087 0.000 3.502 197 G HA2 0.288 4.249 3.960 0.001 0.000 0.267 197 G HA3 0.288 4.249 3.960 0.001 0.000 0.267 197 G C -0.461 174.471 174.900 0.053 0.000 1.090 197 G CA -0.538 44.620 45.100 0.097 0.000 0.795 197 G HN 0.521 nan 8.290 nan 0.000 0.535 198 Y N 1.776 122.095 120.300 0.031 0.000 2.436 198 Y HA 0.341 4.892 4.550 0.001 0.000 0.343 198 Y C -1.725 174.226 175.900 0.086 0.000 1.008 198 Y CA -1.899 56.232 58.100 0.050 0.000 1.241 198 Y CB 1.022 39.477 38.460 -0.008 0.000 1.153 198 Y HN 0.060 nan 8.280 nan 0.000 0.521 199 P HA 0.146 nan 4.420 nan 0.000 0.278 199 P C -0.019 177.395 177.300 0.189 0.000 1.258 199 P CA -0.407 62.815 63.100 0.204 0.000 0.811 199 P CB 1.078 32.901 31.700 0.204 0.000 1.063 200 D N -0.727 119.753 120.400 0.133 0.000 2.178 200 D HA -0.053 4.588 4.640 0.001 0.000 0.202 200 D C 0.368 176.727 176.300 0.098 0.000 0.974 200 D CA 1.608 55.675 54.000 0.112 0.000 0.841 200 D CB 0.159 41.008 40.800 0.082 0.000 0.953 200 D HN 0.374 nan 8.370 nan 0.000 0.478 201 E N -0.760 119.487 120.200 0.080 0.000 2.356 201 E HA 0.341 4.691 4.350 0.001 0.000 0.275 201 E C -2.529 174.061 176.600 -0.015 0.000 0.904 201 E CA -1.966 54.459 56.400 0.041 0.000 0.757 201 E CB 2.414 32.121 29.700 0.013 0.000 1.232 201 E HN -0.212 nan 8.360 nan 0.000 0.442 202 P HA 0.275 nan 4.420 nan 0.000 0.274 202 P C -2.432 174.641 177.300 -0.378 0.000 1.237 202 P CA -1.194 61.659 63.100 -0.411 0.000 0.793 202 P CB -0.218 31.295 31.700 -0.312 0.000 0.977 203 P HA 0.060 nan 4.420 nan 0.000 0.269 203 P C -0.179 177.013 177.300 -0.181 0.000 1.209 203 P CA -0.025 62.910 63.100 -0.276 0.000 0.776 203 P CB 0.213 31.757 31.700 -0.260 0.000 0.876 204 A N 1.952 124.710 122.820 -0.103 0.000 2.561 204 A HA 0.352 4.672 4.320 0.001 0.000 0.234 204 A C 1.564 179.114 177.584 -0.056 0.000 1.055 204 A CA 0.882 52.880 52.037 -0.065 0.000 0.756 204 A CB -1.388 17.587 19.000 -0.041 0.000 0.986 204 A HN 0.967 nan 8.150 nan 0.000 0.505 205 G N 0.542 109.319 108.800 -0.040 0.000 2.205 205 G HA2 -0.176 3.785 3.960 0.001 0.000 0.261 205 G HA3 -0.176 3.785 3.960 0.001 0.000 0.261 205 G C 0.219 175.106 174.900 -0.022 0.000 0.980 205 G CA 0.201 45.286 45.100 -0.024 0.000 0.632 205 G HN 1.522 nan 8.290 nan 0.000 0.533 206 V N 1.660 121.548 119.914 -0.044 0.000 2.385 206 V HA 0.661 4.781 4.120 0.001 0.000 0.269 206 V C 0.808 176.901 176.094 -0.002 0.000 1.043 206 V CA -0.019 62.264 62.300 -0.027 0.000 0.906 206 V CB 1.208 32.979 31.823 -0.087 0.000 0.995 206 V HN 1.046 nan 8.190 nan 0.000 0.467 207 A N 6.346 129.181 122.820 0.025 0.000 2.279 207 A HA 0.616 4.937 4.320 0.001 0.000 0.306 207 A C -0.595 177.025 177.584 0.059 0.000 1.300 207 A CA -0.347 51.710 52.037 0.034 0.000 0.925 207 A CB 0.135 19.153 19.000 0.030 0.000 1.152 207 A HN 0.717 nan 8.150 nan 0.000 0.544 208 L N 5.370 126.632 121.223 0.066 0.000 2.278 208 L HA 0.438 4.778 4.340 0.001 0.000 0.287 208 L C -2.141 174.773 176.870 0.072 0.000 1.072 208 L CA -1.730 53.166 54.840 0.094 0.000 0.819 208 L CB 0.628 42.754 42.059 0.110 0.000 1.176 208 L HN 0.421 nan 8.230 nan 0.000 0.435 209 P HA 0.085 nan 4.420 nan 0.000 0.261 209 P C -2.472 174.858 177.300 0.049 0.000 1.183 209 P CA -0.670 62.464 63.100 0.056 0.000 0.761 209 P CB -0.193 31.542 31.700 0.060 0.000 0.785 210 P HA -0.033 nan 4.420 nan 0.000 0.257 210 P C 1.053 178.370 177.300 0.028 0.000 1.162 210 P CA 1.745 64.863 63.100 0.030 0.000 0.762 210 P CB -0.054 31.660 31.700 0.022 0.000 0.753 211 G N 1.777 110.594 108.800 0.028 0.000 2.213 211 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 211 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 211 G C 0.473 175.390 174.900 0.030 0.000 0.992 211 G CA -0.046 45.068 45.100 0.022 0.000 0.632 211 G HN 0.560 nan 8.290 nan 0.000 0.511 212 S N 0.745 116.473 115.700 0.046 0.000 2.693 212 S HA 0.700 5.170 4.470 0.001 0.000 0.276 212 S C -0.017 174.635 174.600 0.086 0.000 1.192 212 S CA -0.541 57.695 58.200 0.060 0.000 0.994 212 S CB 1.066 64.312 63.200 0.078 0.000 1.012 212 S HN 0.467 nan 8.310 nan 0.000 0.550 213 N N 0.254 119.020 118.700 0.110 0.000 2.235 213 N HA 0.226 4.967 4.740 0.001 0.000 0.293 213 N C -1.758 173.879 175.510 0.211 0.000 1.083 213 N CA -0.449 52.711 53.050 0.184 0.000 0.801 213 N CB 1.869 40.486 38.487 0.216 0.000 1.559 213 N HN 0.597 nan 8.380 nan 0.000 0.472 214 Y N 1.849 122.240 120.300 0.151 0.000 2.316 214 Y HA 0.280 4.830 4.550 0.001 0.000 0.331 214 Y C -0.306 175.622 175.900 0.046 0.000 1.083 214 Y CA 0.129 58.289 58.100 0.100 0.000 1.206 214 Y CB 0.564 39.071 38.460 0.080 0.000 1.195 214 Y HN 0.453 nan 8.280 nan 0.000 0.497 215 N N 8.171 126.377 118.700 -0.823 0.000 2.572 215 N HA 0.183 4.923 4.740 0.001 0.000 0.287 215 N C -2.506 172.579 175.510 -0.709 0.000 1.136 215 N CA -1.627 51.023 53.050 -0.667 0.000 0.900 215 N CB 2.311 40.356 38.487 -0.737 0.000 1.484 215 N HN 0.352 nan 8.380 nan 0.000 0.526 216 P HA -0.132 nan 4.420 nan 0.000 0.218 216 P C 0.812 177.907 177.300 -0.341 0.000 1.148 216 P CA 1.268 64.102 63.100 -0.445 0.000 0.822 216 P CB 0.146 31.651 31.700 -0.325 0.000 0.784 217 Y N -1.753 118.515 120.300 -0.053 0.000 2.509 217 Y HA 0.067 4.618 4.550 0.001 0.000 0.293 217 Y C 1.460 177.482 175.900 0.202 0.000 1.133 217 Y CA -0.069 58.077 58.100 0.076 0.000 1.283 217 Y CB -0.747 37.735 38.460 0.036 0.000 1.001 217 Y HN -0.133 nan 8.280 nan 0.000 0.555 218 F N 2.855 122.839 119.950 0.057 0.000 2.420 218 F HA 0.380 4.908 4.527 0.001 0.000 0.352 218 F C -2.436 173.353 175.800 -0.017 0.000 1.108 218 F CA -4.074 53.965 58.000 0.066 0.000 1.162 218 F CB 0.660 39.646 39.000 -0.024 0.000 1.118 218 F HN -0.248 nan 8.300 nan 0.000 0.510 219 P HA 0.174 nan 4.420 nan 0.000 0.261 219 P C 0.415 177.515 177.300 -0.333 0.000 1.183 219 P CA 1.514 64.355 63.100 -0.432 0.000 0.761 219 P CB 0.493 31.879 31.700 -0.522 0.000 0.785 220 G N 3.160 111.894 108.800 -0.111 0.000 2.241 220 G HA2 -0.197 3.764 3.960 0.001 0.000 0.244 220 G HA3 -0.197 3.764 3.960 0.001 0.000 0.244 220 G C 1.050 175.998 174.900 0.080 0.000 0.998 220 G CA 0.290 45.390 45.100 0.001 0.000 0.621 220 G HN 0.969 nan 8.290 nan 0.000 0.519 221 G N -0.928 107.908 108.800 0.060 0.000 2.302 221 G HA2 -0.079 3.882 3.960 0.001 0.000 0.263 221 G HA3 -0.079 3.882 3.960 0.001 0.000 0.263 221 G C 0.648 175.535 174.900 -0.022 0.000 0.995 221 G CA 1.650 46.698 45.100 -0.087 0.000 0.622 221 G HN 2.219 nan 8.290 nan 0.000 0.538 222 S N 0.382 116.197 115.700 0.192 0.000 2.423 222 S HA 0.705 5.176 4.470 0.001 0.000 0.317 222 S C -0.169 174.516 174.600 0.142 0.000 1.065 222 S CA -0.581 57.720 58.200 0.168 0.000 1.111 222 S CB 0.327 63.628 63.200 0.169 0.000 0.968 222 S HN 0.687 nan 8.310 nan 0.000 0.474 223 I N 4.624 125.142 120.570 -0.085 0.000 2.474 223 I HA 0.550 4.720 4.170 0.001 0.000 0.294 223 I C 0.925 176.947 176.117 -0.158 0.000 1.005 223 I CA -0.709 60.341 61.300 -0.415 0.000 1.113 223 I CB 1.743 39.240 38.000 -0.838 0.000 1.289 223 I HN 0.701 nan 8.210 nan 0.000 0.436 224 A N 7.400 130.132 122.820 -0.147 0.000 2.172 224 A HA 0.005 4.325 4.320 0.001 0.000 0.216 224 A C 0.987 178.549 177.584 -0.036 0.000 1.154 224 A CA 0.653 52.658 52.037 -0.053 0.000 0.701 224 A CB -0.207 18.772 19.000 -0.034 0.000 0.789 224 A HN 0.738 nan 8.150 nan 0.000 0.465 225 M N 0.507 120.082 119.600 -0.042 0.000 2.209 225 M HA 0.577 5.057 4.480 0.001 0.000 0.355 225 M C -0.117 176.193 176.300 0.018 0.000 1.171 225 M CA -0.410 54.895 55.300 0.009 0.000 1.069 225 M CB 1.190 33.825 32.600 0.059 0.000 1.622 225 M HN 0.232 nan 8.290 nan 0.000 0.459 226 A N 4.623 127.377 122.820 -0.109 0.000 2.252 226 A HA 0.513 4.834 4.320 0.001 0.000 0.305 226 A C -0.350 176.801 177.584 -0.723 0.000 1.097 226 A CA -0.792 51.053 52.037 -0.320 0.000 0.849 226 A CB 0.548 19.458 19.000 -0.151 0.000 1.142 226 A HN 0.954 nan 8.150 nan 0.000 0.499 227 R N -0.087 119.724 120.500 -1.148 0.000 2.484 227 R HA 0.213 4.554 4.340 0.001 0.000 0.293 227 R C 0.492 176.498 176.300 -0.489 0.000 1.023 227 R CA 0.719 56.181 56.100 -1.064 0.000 1.037 227 R CB 0.297 30.116 30.300 -0.803 0.000 0.951 227 R HN 0.784 nan 8.270 nan 0.000 0.418 228 V N 2.850 122.512 119.914 -0.419 0.000 3.604 228 V HA 0.266 4.387 4.120 0.001 0.000 0.277 228 V C 0.342 176.268 176.094 -0.279 0.000 1.399 228 V CA -0.098 62.092 62.300 -0.184 0.000 1.034 228 V CB 0.096 31.874 31.823 -0.076 0.000 0.824 228 V HN 0.491 nan 8.190 nan 0.000 0.439 229 L N 1.821 122.721 121.223 -0.538 0.000 2.275 229 L HA 0.654 4.994 4.340 0.001 0.000 0.288 229 L C -0.999 175.422 176.870 -0.747 0.000 1.046 229 L CA -0.178 54.404 54.840 -0.430 0.000 0.805 229 L CB 1.160 43.053 42.059 -0.276 0.000 1.193 229 L HN 0.154 nan 8.230 nan 0.000 0.426 230 F N 0.244 120.154 119.950 -0.066 0.000 2.578 230 F HA 0.294 4.822 4.527 0.001 0.000 0.311 230 F C 0.095 175.863 175.800 -0.053 0.000 1.094 230 F CA -1.241 56.727 58.000 -0.054 0.000 0.923 230 F CB 1.431 40.398 39.000 -0.055 0.000 1.230 230 F HN 0.373 nan 8.300 nan 0.000 0.450 231 D N 2.640 123.119 120.400 0.132 0.000 2.648 231 D HA -0.029 4.612 4.640 0.001 0.000 0.229 231 D C 0.356 176.678 176.300 0.037 0.000 1.119 231 D CA 1.361 55.397 54.000 0.060 0.000 0.850 231 D CB 0.254 41.087 40.800 0.056 0.000 1.169 231 D HN 0.568 nan 8.370 nan 0.000 0.489 232 D N 0.554 120.950 120.400 -0.007 0.000 3.059 232 D HA -0.258 4.382 4.640 0.001 0.000 0.220 232 D C 1.557 177.826 176.300 -0.053 0.000 1.169 232 D CA 0.920 54.898 54.000 -0.037 0.000 0.902 232 D CB -1.232 39.558 40.800 -0.016 0.000 1.116 232 D HN 0.661 nan 8.370 nan 0.000 0.417 233 M N -2.123 117.453 119.600 -0.040 0.000 2.549 233 M HA 0.040 4.521 4.480 0.001 0.000 0.260 233 M C 0.441 176.686 176.300 -0.091 0.000 1.076 233 M CA 1.044 56.321 55.300 -0.038 0.000 1.090 233 M CB 0.341 32.951 32.600 0.017 0.000 1.418 233 M HN -0.116 nan 8.290 nan 0.000 0.486 234 V N 0.843 120.657 119.914 -0.166 0.000 2.823 234 V HA 0.331 4.452 4.120 0.001 0.000 0.312 234 V C -0.877 175.059 176.094 -0.263 0.000 1.072 234 V CA -0.806 61.356 62.300 -0.230 0.000 0.937 234 V CB 2.126 33.739 31.823 -0.349 0.000 1.013 234 V HN 0.277 nan 8.190 nan 0.000 0.430 235 E N 2.570 122.665 120.200 -0.175 0.000 2.101 235 E HA 0.335 4.685 4.350 0.001 0.000 0.260 235 E C -1.296 175.291 176.600 -0.021 0.000 0.897 235 E CA -0.490 55.854 56.400 -0.094 0.000 0.744 235 E CB 0.612 30.292 29.700 -0.033 0.000 1.140 235 E HN 0.673 nan 8.360 nan 0.000 0.419 236 Y N 3.000 123.308 120.300 0.012 0.000 2.650 236 Y HA -0.095 4.456 4.550 0.001 0.000 0.331 236 Y C 1.732 177.640 175.900 0.013 0.000 1.165 236 Y CA 0.001 58.110 58.100 0.014 0.000 1.473 236 Y CB 0.716 39.185 38.460 0.014 0.000 1.224 236 Y HN 0.704 nan 8.280 nan 0.000 0.533 237 E N 2.163 122.492 120.200 0.214 0.000 2.130 237 E HA -0.302 4.049 4.350 0.001 0.000 0.196 237 E C 1.191 177.835 176.600 0.073 0.000 0.998 237 E CA 1.847 58.313 56.400 0.111 0.000 0.806 237 E CB 0.087 29.841 29.700 0.091 0.000 0.738 237 E HN 0.884 nan 8.360 nan 0.000 0.459 238 D N -1.778 118.656 120.400 0.057 0.000 2.340 238 D HA 0.043 4.684 4.640 0.001 0.000 0.220 238 D C 1.279 177.598 176.300 0.032 0.000 1.039 238 D CA 0.877 54.887 54.000 0.017 0.000 0.866 238 D CB 0.402 41.182 40.800 -0.034 0.000 0.913 238 D HN 0.348 nan 8.370 nan 0.000 0.523 239 G N -0.516 108.329 108.800 0.076 0.000 2.194 239 G HA2 -0.251 3.709 3.960 0.001 0.000 0.236 239 G HA3 -0.251 3.709 3.960 0.001 0.000 0.236 239 G C 0.419 175.375 174.900 0.093 0.000 0.987 239 G CA 0.143 45.288 45.100 0.075 0.000 0.635 239 G HN 0.431 nan 8.290 nan 0.000 0.520 240 T N 3.471 118.085 114.554 0.100 0.000 2.902 240 T HA 0.419 4.770 4.350 0.001 0.000 0.301 240 T C -2.064 172.785 174.700 0.248 0.000 1.012 240 T CA 0.054 62.220 62.100 0.109 0.000 1.151 240 T CB 1.183 70.025 68.868 -0.044 0.000 0.946 240 T HN 0.118 nan 8.240 nan 0.000 0.542 241 P HA 0.219 nan 4.420 nan 0.000 0.266 241 P C -0.597 176.819 177.300 0.194 0.000 1.215 241 P CA -0.222 62.961 63.100 0.140 0.000 0.763 241 P CB 0.362 32.114 31.700 0.086 0.000 0.806 242 A N 3.212 126.097 122.820 0.109 0.000 3.074 242 A HA 0.245 4.566 4.320 0.001 0.000 0.251 242 A C 0.891 178.480 177.584 0.007 0.000 1.695 242 A CA -0.157 51.876 52.037 -0.006 0.000 1.343 242 A CB -1.255 17.549 19.000 -0.328 0.000 1.078 242 A HN 0.542 nan 8.150 nan 0.000 0.644 243 T N -2.606 111.987 114.554 0.066 0.000 2.766 243 T HA 0.193 4.544 4.350 0.001 0.000 0.295 243 T C 1.393 176.109 174.700 0.027 0.000 1.024 243 T CA 0.537 62.664 62.100 0.044 0.000 1.018 243 T CB 0.441 69.342 68.868 0.055 0.000 1.002 243 T HN 0.268 nan 8.240 nan 0.000 0.532 244 T N 1.520 116.072 114.554 -0.003 0.000 2.684 244 T HA -0.159 4.192 4.350 0.001 0.000 0.267 244 T C 2.389 177.056 174.700 -0.056 0.000 1.036 244 T CA 2.002 64.067 62.100 -0.059 0.000 1.148 244 T CB -0.758 68.050 68.868 -0.099 0.000 0.863 244 T HN 0.893 nan 8.240 nan 0.000 0.436 245 S N 1.266 116.960 115.700 -0.011 0.000 2.402 245 S HA -0.137 4.334 4.470 0.001 0.000 0.229 245 S C 2.098 176.800 174.600 0.170 0.000 1.021 245 S CA 1.155 59.387 58.200 0.054 0.000 0.974 245 S CB -0.421 62.858 63.200 0.133 0.000 0.800 245 S HN 0.389 nan 8.310 nan 0.000 0.484 246 Q N 1.419 121.298 119.800 0.132 0.000 2.079 246 Q HA 0.101 4.442 4.340 0.001 0.000 0.200 246 Q C 2.129 178.260 176.000 0.218 0.000 0.974 246 Q CA 1.729 57.631 55.803 0.165 0.000 0.840 246 Q CB -0.560 28.288 28.738 0.184 0.000 0.898 246 Q HN 0.659 nan 8.270 nan 0.000 0.430 247 M N -0.689 119.024 119.600 0.189 0.000 2.175 247 M HA -0.090 4.390 4.480 0.001 0.000 0.264 247 M C 2.142 178.533 176.300 0.151 0.000 1.063 247 M CA 1.395 56.808 55.300 0.188 0.000 1.119 247 M CB -0.315 32.317 32.600 0.054 0.000 1.377 247 M HN 0.357 nan 8.290 nan 0.000 0.415 248 A N 0.369 123.245 122.820 0.093 0.000 1.898 248 A HA -0.167 4.154 4.320 0.001 0.000 0.216 248 A C 2.247 180.053 177.584 0.369 0.000 1.181 248 A CA 1.568 53.646 52.037 0.068 0.000 0.620 248 A CB -0.579 18.235 19.000 -0.311 0.000 0.819 248 A HN 0.337 nan 8.150 nan 0.000 0.442 249 K N -0.063 120.621 120.400 0.474 0.000 2.025 249 K HA -0.185 4.135 4.320 0.001 0.000 0.207 249 K C 1.257 178.084 176.600 0.378 0.000 1.049 249 K CA 1.844 58.389 56.287 0.430 0.000 0.933 249 K CB -0.414 32.154 32.500 0.114 0.000 0.714 249 K HN 0.414 nan 8.250 nan 0.000 0.438 250 D N 0.659 121.213 120.400 0.256 0.000 2.097 250 D HA -0.143 4.498 4.640 0.001 0.000 0.197 250 D C 1.920 178.353 176.300 0.222 0.000 0.984 250 D CA 0.873 54.992 54.000 0.199 0.000 0.826 250 D CB -0.320 40.567 40.800 0.146 0.000 0.973 250 D HN 0.054 nan 8.370 nan 0.000 0.460 251 V N 0.941 120.991 119.914 0.226 0.000 2.515 251 V HA -0.198 3.923 4.120 0.001 0.000 0.250 251 V C 2.137 178.366 176.094 0.224 0.000 1.058 251 V CA 2.006 64.448 62.300 0.236 0.000 1.064 251 V CB -0.439 31.490 31.823 0.176 0.000 0.675 251 V HN 0.182 nan 8.190 nan 0.000 0.461 252 T N -0.448 114.226 114.554 0.200 0.000 2.821 252 T HA -0.156 4.194 4.350 0.001 0.000 0.267 252 T C 1.812 176.488 174.700 -0.040 0.000 1.046 252 T CA 2.032 64.185 62.100 0.088 0.000 1.139 252 T CB -0.373 68.602 68.868 0.179 0.000 0.871 252 T HN 0.599 nan 8.240 nan 0.000 0.454 253 T N 1.869 116.464 114.554 0.068 0.000 2.777 253 T HA -0.031 4.320 4.350 0.001 0.000 0.266 253 T C 1.548 176.114 174.700 -0.223 0.000 1.040 253 T CA 0.913 62.970 62.100 -0.070 0.000 1.141 253 T CB -0.457 68.480 68.868 0.113 0.000 0.868 253 T HN 0.410 nan 8.240 nan 0.000 0.444 254 F N 1.965 121.830 119.950 -0.141 0.000 2.134 254 F HA 0.020 4.547 4.527 0.001 0.000 0.299 254 F C 1.836 177.605 175.800 -0.052 0.000 1.097 254 F CA 1.056 59.008 58.000 -0.079 0.000 1.264 254 F CB -0.567 38.453 39.000 0.034 0.000 1.001 254 F HN 0.039 nan 8.300 nan 0.000 0.479 255 L N 0.167 121.233 121.223 -0.262 0.000 2.131 255 L HA -0.225 4.116 4.340 0.001 0.000 0.210 255 L C 2.265 178.910 176.870 -0.375 0.000 1.092 255 L CA 1.728 56.347 54.840 -0.368 0.000 0.759 255 L CB -0.980 40.985 42.059 -0.157 0.000 0.903 255 L HN 0.343 nan 8.230 nan 0.000 0.435 256 N N -0.540 117.935 118.700 -0.374 0.000 2.216 256 N HA -0.240 4.501 4.740 0.001 0.000 0.183 256 N C 1.905 177.179 175.510 -0.393 0.000 1.017 256 N CA 0.878 53.712 53.050 -0.359 0.000 0.861 256 N CB -0.098 38.142 38.487 -0.412 0.000 0.986 256 N HN 0.354 nan 8.380 nan 0.000 0.428 257 W N 1.163 121.965 121.300 -0.829 0.000 2.388 257 W HA -0.081 4.579 4.660 0.001 0.000 0.294 257 W C 2.077 178.349 176.519 -0.412 0.000 1.212 257 W CA 0.606 57.526 57.345 -0.708 0.000 1.271 257 W CB -0.614 28.324 29.460 -0.870 0.000 1.126 257 W HN 0.064 nan 8.180 nan 0.000 0.535 258 C N 0.767 119.629 119.300 -0.730 0.000 2.413 258 C HA -0.103 4.357 4.460 0.001 0.000 0.277 258 C C 3.029 177.646 174.990 -0.622 0.000 1.265 258 C CA 1.767 60.279 59.018 -0.844 0.000 1.752 258 C CB -1.703 25.622 27.740 -0.691 0.000 1.998 258 C HN 0.503 nan 8.230 nan 0.000 0.489 259 A N -0.158 122.395 122.820 -0.444 0.000 1.970 259 A HA -0.004 4.317 4.320 0.001 0.000 0.216 259 A C 1.031 178.465 177.584 -0.249 0.000 1.170 259 A CA 0.890 52.751 52.037 -0.292 0.000 0.645 259 A CB -0.155 18.721 19.000 -0.207 0.000 0.816 259 A HN 0.742 nan 8.150 nan 0.000 0.447 260 E N -0.261 119.789 120.200 -0.250 0.000 3.651 260 E HA 0.133 4.483 4.350 0.001 0.000 0.220 260 E C -2.260 174.258 176.600 -0.136 0.000 1.222 260 E CA -1.654 54.674 56.400 -0.121 0.000 1.114 260 E CB 1.058 30.780 29.700 0.036 0.000 1.278 260 E HN 0.339 nan 8.360 nan 0.000 0.412 261 P HA -0.212 nan 4.420 nan 0.000 0.225 261 P C 1.087 178.400 177.300 0.021 0.000 1.148 261 P CA 1.189 64.021 63.100 -0.446 0.000 0.779 261 P CB 0.385 31.713 31.700 -0.620 0.000 0.780 262 E N -0.272 119.938 120.200 0.018 0.000 2.478 262 E HA -0.171 4.180 4.350 0.001 0.000 0.194 262 E C 1.799 178.450 176.600 0.086 0.000 1.045 262 E CA 0.216 56.653 56.400 0.061 0.000 0.868 262 E CB -1.399 28.305 29.700 0.007 0.000 0.885 262 E HN 0.349 nan 8.360 nan 0.000 0.505 263 H N 2.260 121.330 119.070 -0.001 0.000 2.260 263 H HA -0.220 4.337 4.556 0.001 0.000 0.288 263 H C 0.715 175.972 175.328 -0.119 0.000 1.094 263 H CA 2.745 58.718 56.048 -0.125 0.000 1.197 263 H CB -0.007 29.545 29.762 -0.351 0.000 1.346 263 H HN 0.159 nan 8.280 nan 0.000 0.486 264 D N -0.073 120.408 120.400 0.135 0.000 2.104 264 D HA -0.137 4.504 4.640 0.001 0.000 0.194 264 D C 2.348 178.665 176.300 0.029 0.000 0.994 264 D CA 1.551 55.617 54.000 0.109 0.000 0.830 264 D CB -0.408 40.564 40.800 0.286 0.000 0.959 264 D HN 0.487 nan 8.370 nan 0.000 0.452 265 E N 0.663 120.896 120.200 0.055 0.000 2.107 265 E HA -0.110 4.240 4.350 0.001 0.000 0.191 265 E C 1.999 178.591 176.600 -0.013 0.000 0.982 265 E CA 0.776 57.195 56.400 0.031 0.000 0.809 265 E CB -0.011 29.720 29.700 0.051 0.000 0.756 265 E HN 0.156 nan 8.360 nan 0.000 0.459 266 R N 0.498 120.970 120.500 -0.046 0.000 2.073 266 R HA -0.125 4.216 4.340 0.001 0.000 0.234 266 R C 2.008 178.252 176.300 -0.093 0.000 1.134 266 R CA 1.840 57.897 56.100 -0.072 0.000 0.952 266 R CB -0.081 30.160 30.300 -0.098 0.000 0.850 266 R HN 0.039 nan 8.270 nan 0.000 0.433 267 K N -0.193 120.114 120.400 -0.155 0.000 2.148 267 K HA -0.124 4.196 4.320 0.001 0.000 0.204 267 K C 2.306 178.888 176.600 -0.030 0.000 1.050 267 K CA 1.122 57.332 56.287 -0.128 0.000 0.942 267 K CB -0.110 32.260 32.500 -0.215 0.000 0.724 267 K HN 0.180 nan 8.250 nan 0.000 0.446 268 R N 1.111 121.600 120.500 -0.017 0.000 2.075 268 R HA -0.028 4.312 4.340 0.001 0.000 0.232 268 R C 2.178 178.485 176.300 0.011 0.000 1.126 268 R CA 0.927 57.035 56.100 0.014 0.000 0.963 268 R CB -0.101 30.209 30.300 0.017 0.000 0.858 268 R HN 0.135 nan 8.270 nan 0.000 0.435 269 L N -0.487 120.735 121.223 -0.001 0.000 2.141 269 L HA -0.060 4.280 4.340 0.001 0.000 0.209 269 L C 2.467 179.338 176.870 0.002 0.000 1.094 269 L CA 1.209 56.049 54.840 0.001 0.000 0.763 269 L CB -0.624 41.432 42.059 -0.004 0.000 0.908 269 L HN 0.428 nan 8.230 nan 0.000 0.437 270 G N 0.221 109.019 108.800 -0.003 0.000 2.422 270 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 270 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 270 G C 1.562 176.481 174.900 0.031 0.000 1.146 270 G CA 0.497 45.598 45.100 0.001 0.000 0.769 270 G HN 0.197 nan 8.290 nan 0.000 0.547 271 L N 0.739 121.995 121.223 0.055 0.000 2.017 271 L HA 0.042 4.382 4.340 0.001 0.000 0.208 271 L C 2.736 179.633 176.870 0.046 0.000 1.073 271 L CA 1.960 56.850 54.840 0.085 0.000 0.745 271 L CB -0.566 41.548 42.059 0.091 0.000 0.894 271 L HN 0.154 nan 8.230 nan 0.000 0.432 272 K N -1.340 119.075 120.400 0.026 0.000 2.026 272 K HA -0.137 4.184 4.320 0.001 0.000 0.208 272 K C 1.882 178.493 176.600 0.018 0.000 1.048 272 K CA 1.964 58.260 56.287 0.016 0.000 0.929 272 K CB -0.542 31.963 32.500 0.009 0.000 0.713 272 K HN 0.389 nan 8.250 nan 0.000 0.439 273 T N 1.188 115.752 114.554 0.017 0.000 2.708 273 T HA -0.102 4.248 4.350 0.001 0.000 0.266 273 T C 2.087 176.798 174.700 0.020 0.000 1.037 273 T CA 1.209 63.318 62.100 0.014 0.000 1.146 273 T CB -0.204 68.668 68.868 0.007 0.000 0.865 273 T HN -0.053 nan 8.240 nan 0.000 0.435 274 V N 1.190 121.120 119.914 0.026 0.000 2.427 274 V HA -0.081 4.039 4.120 0.001 0.000 0.248 274 V C 2.363 178.482 176.094 0.042 0.000 1.051 274 V CA 1.243 63.562 62.300 0.032 0.000 1.048 274 V CB -0.570 31.278 31.823 0.041 0.000 0.666 274 V HN 0.475 nan 8.190 nan 0.000 0.456 275 I N -0.466 120.129 120.570 0.041 0.000 2.252 275 I HA -0.236 3.934 4.170 0.001 0.000 0.245 275 I C 2.263 178.400 176.117 0.033 0.000 1.102 275 I CA 1.728 63.050 61.300 0.037 0.000 1.385 275 I CB -0.239 37.775 38.000 0.023 0.000 1.064 275 I HN 0.233 nan 8.210 nan 0.000 0.414 276 I N 0.398 120.984 120.570 0.028 0.000 2.179 276 I HA -0.299 3.872 4.170 0.001 0.000 0.242 276 I C 2.435 178.576 176.117 0.040 0.000 1.088 276 I CA 1.495 62.811 61.300 0.027 0.000 1.357 276 I CB -0.234 37.778 38.000 0.019 0.000 1.051 276 I HN 0.198 nan 8.210 nan 0.000 0.409 277 L N -0.269 120.980 121.223 0.042 0.000 2.093 277 L HA -0.168 4.173 4.340 0.001 0.000 0.208 277 L C 2.669 179.595 176.870 0.095 0.000 1.085 277 L CA 0.983 55.856 54.840 0.056 0.000 0.755 277 L CB -0.399 41.678 42.059 0.030 0.000 0.904 277 L HN 0.176 nan 8.230 nan 0.000 0.435 278 S N -0.621 115.132 115.700 0.088 0.000 2.356 278 S HA -0.165 4.306 4.470 0.001 0.000 0.223 278 S C 2.189 176.873 174.600 0.141 0.000 1.032 278 S CA 1.599 59.878 58.200 0.132 0.000 1.005 278 S CB -0.099 63.159 63.200 0.096 0.000 0.867 278 S HN 0.380 nan 8.310 nan 0.000 0.449 279 S N 1.641 117.391 115.700 0.083 0.000 2.356 279 S HA -0.018 4.453 4.470 0.001 0.000 0.223 279 S C 1.765 176.400 174.600 0.058 0.000 1.032 279 S CA 0.763 58.995 58.200 0.052 0.000 1.005 279 S CB -0.429 62.786 63.200 0.025 0.000 0.867 279 S HN 0.189 nan 8.310 nan 0.000 0.449 280 L N 0.702 121.970 121.223 0.075 0.000 2.042 280 L HA -0.071 4.270 4.340 0.001 0.000 0.210 280 L C 2.122 179.067 176.870 0.125 0.000 1.076 280 L CA 1.696 56.585 54.840 0.081 0.000 0.749 280 L CB -1.421 40.686 42.059 0.079 0.000 0.893 280 L HN 0.394 nan 8.230 nan 0.000 0.432 281 Y N -0.255 120.063 120.300 0.029 0.000 2.145 281 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 281 Y C 2.364 178.293 175.900 0.048 0.000 1.145 281 Y CA 1.562 59.682 58.100 0.034 0.000 1.148 281 Y CB -0.431 38.044 38.460 0.026 0.000 0.981 281 Y HN 0.122 nan 8.280 nan 0.000 0.507 282 L N -0.953 120.198 121.223 -0.120 0.000 2.046 282 L HA -0.220 4.121 4.340 0.001 0.000 0.208 282 L C 2.344 179.176 176.870 -0.064 0.000 1.077 282 L CA 0.643 55.374 54.840 -0.182 0.000 0.747 282 L CB -0.695 41.336 42.059 -0.047 0.000 0.896 282 L HN 0.248 nan 8.230 nan 0.000 0.432 283 L N -0.054 121.163 121.223 -0.010 0.000 2.046 283 L HA -0.191 4.149 4.340 0.001 0.000 0.208 283 L C 2.942 179.858 176.870 0.077 0.000 1.077 283 L CA 2.199 57.053 54.840 0.022 0.000 0.747 283 L CB -1.091 40.968 42.059 0.001 0.000 0.896 283 L HN 0.411 nan 8.230 nan 0.000 0.432 284 S N -1.178 114.551 115.700 0.049 0.000 2.399 284 S HA -0.148 4.322 4.470 0.001 0.000 0.231 284 S C 2.100 176.737 174.600 0.061 0.000 1.022 284 S CA 1.083 59.327 58.200 0.073 0.000 0.983 284 S CB -0.715 62.536 63.200 0.084 0.000 0.803 284 S HN 0.410 nan 8.310 nan 0.000 0.480 285 I N -0.319 120.233 120.570 -0.031 0.000 2.179 285 I HA -0.121 4.049 4.170 0.001 0.000 0.242 285 I C 2.447 178.595 176.117 0.052 0.000 1.088 285 I CA 1.643 62.906 61.300 -0.061 0.000 1.357 285 I CB -0.345 37.533 38.000 -0.203 0.000 1.051 285 I HN 0.398 nan 8.210 nan 0.000 0.409 286 W N 0.867 122.135 121.300 -0.053 0.000 2.358 286 W HA -0.197 4.464 4.660 0.002 0.000 0.303 286 W C 2.461 179.017 176.519 0.062 0.000 1.208 286 W CA 1.366 58.710 57.345 -0.002 0.000 1.274 286 W CB -0.120 29.326 29.460 -0.023 0.000 1.138 286 W HN -0.184 nan 8.180 nan 0.000 0.515 287 V N 1.246 121.447 119.914 0.479 0.000 2.343 287 V HA -0.331 3.789 4.120 0.001 0.000 0.247 287 V C 2.618 178.899 176.094 0.312 0.000 1.051 287 V CA 2.185 64.733 62.300 0.413 0.000 1.036 287 V CB -0.965 31.016 31.823 0.263 0.000 0.654 287 V HN 0.121 nan 8.190 nan 0.000 0.451 288 K N 0.834 121.361 120.400 0.211 0.000 2.026 288 K HA -0.219 4.101 4.320 0.001 0.000 0.208 288 K C 2.174 178.884 176.600 0.184 0.000 1.048 288 K CA 1.814 58.221 56.287 0.200 0.000 0.929 288 K CB -0.273 32.270 32.500 0.071 0.000 0.713 288 K HN 0.430 nan 8.250 nan 0.000 0.439 289 K N -0.438 119.981 120.400 0.032 0.000 2.063 289 K HA -0.163 4.158 4.320 0.001 0.000 0.208 289 K C 2.169 178.761 176.600 -0.014 0.000 1.048 289 K CA 1.702 57.956 56.287 -0.055 0.000 0.928 289 K CB -0.322 32.044 32.500 -0.225 0.000 0.713 289 K HN 0.143 nan 8.250 nan 0.000 0.442 290 F N 2.217 122.064 119.950 -0.173 0.000 2.113 290 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 290 F C 1.829 177.645 175.800 0.026 0.000 1.103 290 F CA 1.492 59.418 58.000 -0.124 0.000 1.248 290 F CB 0.100 39.080 39.000 -0.033 0.000 0.999 290 F HN -0.172 nan 8.300 nan 0.000 0.475 291 K N -1.208 119.309 120.400 0.195 0.000 2.280 291 K HA -0.199 4.121 4.320 0.001 0.000 0.202 291 K C 1.309 177.891 176.600 -0.029 0.000 1.047 291 K CA 1.483 57.814 56.287 0.073 0.000 0.942 291 K CB -0.358 32.260 32.500 0.198 0.000 0.739 291 K HN 0.384 nan 8.250 nan 0.000 0.457 292 W N 0.008 121.244 121.300 -0.106 0.000 3.278 292 W HA 0.234 4.896 4.660 0.004 0.000 0.308 292 W C 1.896 178.334 176.519 -0.136 0.000 1.253 292 W CA -0.059 57.228 57.345 -0.098 0.000 1.759 292 W CB 0.137 29.560 29.460 -0.061 0.000 1.093 292 W HN 0.018 nan 8.180 nan 0.000 0.648 293 A N 0.256 123.062 122.820 -0.024 0.000 1.940 293 A HA -0.114 4.206 4.320 0.001 0.000 0.219 293 A C 2.282 179.807 177.584 -0.098 0.000 1.176 293 A CA 2.076 54.057 52.037 -0.093 0.000 0.631 293 A CB -1.200 17.673 19.000 -0.212 0.000 0.814 293 A HN 0.292 nan 8.150 nan 0.000 0.446 294 G N -0.423 108.289 108.800 -0.147 0.000 2.403 294 G HA2 -0.062 3.899 3.960 0.001 0.000 0.216 294 G HA3 -0.062 3.899 3.960 0.001 0.000 0.216 294 G C 1.353 176.195 174.900 -0.095 0.000 1.154 294 G CA 1.006 46.026 45.100 -0.135 0.000 0.784 294 G HN 0.370 nan 8.290 nan 0.000 0.538 295 I N 0.672 121.195 120.570 -0.078 0.000 2.333 295 I HA 0.007 4.178 4.170 0.001 0.000 0.246 295 I C 2.488 178.653 176.117 0.079 0.000 1.106 295 I CA 0.822 62.106 61.300 -0.026 0.000 1.411 295 I CB -0.683 37.255 38.000 -0.104 0.000 1.082 295 I HN 0.060 nan 8.210 nan 0.000 0.420 296 K N 0.734 121.211 120.400 0.129 0.000 2.103 296 K HA -0.126 4.194 4.320 0.001 0.000 0.207 296 K C 1.689 178.323 176.600 0.057 0.000 1.048 296 K CA 1.816 58.177 56.287 0.122 0.000 0.930 296 K CB -0.546 32.017 32.500 0.104 0.000 0.716 296 K HN 0.487 nan 8.250 nan 0.000 0.444 297 T N -2.058 112.504 114.554 0.015 0.000 3.145 297 T HA 0.163 4.514 4.350 0.001 0.000 0.255 297 T C 0.685 175.367 174.700 -0.031 0.000 1.039 297 T CA -0.440 61.655 62.100 -0.008 0.000 0.928 297 T CB 0.180 69.031 68.868 -0.028 0.000 1.029 297 T HN -0.020 nan 8.240 nan 0.000 0.554 298 R N 2.058 122.536 120.500 -0.038 0.000 2.640 298 R HA 0.161 4.502 4.340 0.001 0.000 0.270 298 R C -0.322 175.897 176.300 -0.135 0.000 1.024 298 R CA 0.400 56.420 56.100 -0.134 0.000 1.085 298 R CB 0.337 30.560 30.300 -0.128 0.000 0.963 298 R HN 0.172 nan 8.270 nan 0.000 0.426 299 K N 4.226 124.471 120.400 -0.258 0.000 2.324 299 K HA 0.322 4.643 4.320 0.001 0.000 0.253 299 K C -1.085 175.331 176.600 -0.308 0.000 0.932 299 K CA -0.496 55.702 56.287 -0.147 0.000 0.799 299 K CB 1.704 34.157 32.500 -0.079 0.000 1.154 299 K HN 0.339 nan 8.250 nan 0.000 0.425 300 F N 0.872 120.832 119.950 0.017 0.000 2.532 300 F HA 0.428 4.955 4.527 -0.000 0.000 0.321 300 F C 0.169 175.998 175.800 0.048 0.000 1.089 300 F CA -1.062 56.955 58.000 0.028 0.000 0.926 300 F CB 2.024 41.037 39.000 0.021 0.000 1.168 300 F HN 0.184 nan 8.300 nan 0.000 0.459 301 V N 0.580 120.641 119.914 0.246 0.000 2.789 301 V HA 0.653 4.774 4.120 0.001 0.000 0.311 301 V C -1.738 174.518 176.094 0.269 0.000 1.073 301 V CA -0.905 61.512 62.300 0.195 0.000 0.921 301 V CB 1.953 33.838 31.823 0.104 0.000 1.009 301 V HN 0.613 nan 8.190 nan 0.000 0.426 302 F N 4.105 124.091 119.950 0.061 0.000 2.467 302 F HA 0.675 5.202 4.527 0.001 0.000 0.336 302 F C -0.275 175.541 175.800 0.028 0.000 1.123 302 F CA -1.036 56.990 58.000 0.043 0.000 0.964 302 F CB 1.848 40.867 39.000 0.031 0.000 1.136 302 F HN 0.668 nan 8.300 nan 0.000 0.447 303 N N 7.355 125.738 118.700 -0.527 0.000 2.569 303 N HA 0.273 5.014 4.740 0.001 0.000 0.254 303 N C -2.781 172.249 175.510 -0.801 0.000 1.004 303 N CA -1.320 51.425 53.050 -0.508 0.000 0.904 303 N CB 1.679 40.035 38.487 -0.219 0.000 1.165 303 N HN 0.299 nan 8.380 nan 0.000 0.513 304 P HA 0.056 nan 4.420 nan 0.000 0.256 304 P C -2.224 174.899 177.300 -0.295 0.000 1.173 304 P CA -0.289 62.417 63.100 -0.656 0.000 0.768 304 P CB -0.138 31.366 31.700 -0.325 0.000 0.758 305 P HA 0.062 nan 4.420 nan 0.000 0.267 305 P C -0.293 176.977 177.300 -0.049 0.000 1.200 305 P CA 0.081 63.138 63.100 -0.072 0.000 0.772 305 P CB 0.522 32.220 31.700 -0.003 0.000 0.855 306 K N 3.660 124.036 120.400 -0.040 0.000 2.383 306 K HA 0.168 4.489 4.320 0.001 0.000 0.286 306 K C -1.997 174.596 176.600 -0.012 0.000 1.051 306 K CA -1.173 55.097 56.287 -0.028 0.000 0.974 306 K CB -0.443 32.042 32.500 -0.025 0.000 0.968 306 K HN 0.368 nan 8.250 nan 0.000 0.475 307 P HA 0.049 nan 4.420 nan 0.000 0.260 307 P C -1.032 176.268 177.300 0.000 0.000 1.207 307 P CA 0.387 63.487 63.100 0.000 0.000 0.780 307 P CB 0.501 32.201 31.700 0.001 0.000 0.789 308 R N 2.015 122.517 120.500 0.003 0.000 4.106 308 R HA 0.321 4.662 4.340 0.001 0.000 0.252 308 R C -1.091 175.212 176.300 0.005 0.000 0.977 308 R CA -0.851 55.251 56.100 0.003 0.000 1.118 308 R CB 0.934 31.234 30.300 -0.000 0.000 1.237 308 R HN 0.245 nan 8.270 nan 0.000 0.587 309 K N 0.000 120.403 120.400 0.005 0.000 2.780 309 K HA 0.000 4.321 4.320 0.001 0.000 0.191 309 K CA 0.000 56.290 56.287 0.005 0.000 0.838 309 K CB 0.000 32.505 32.500 0.008 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543