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 3cxh_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 FNPPKP 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 0.000 176.227 176.300 -0.121 0.000 1.140 62 M CA 0.000 55.185 55.300 -0.191 0.000 0.988 62 M CB 0.000 32.277 32.600 -0.538 0.000 1.302 63 T N 1.755 116.247 114.554 -0.104 0.000 2.918 63 T HA 0.566 4.916 4.350 0.000 0.000 0.302 63 T C 1.191 175.894 174.700 0.004 0.000 1.045 63 T CA 0.028 62.112 62.100 -0.026 0.000 1.114 63 T CB 1.419 70.277 68.868 -0.017 0.000 0.965 63 T HN 0.870 nan 8.240 nan 0.000 0.540 64 A N 2.907 125.769 122.820 0.069 0.000 1.927 64 A HA -0.046 4.274 4.320 0.000 0.000 0.220 64 A C 2.677 180.311 177.584 0.084 0.000 1.185 64 A CA 2.394 54.495 52.037 0.106 0.000 0.639 64 A CB -1.596 17.449 19.000 0.076 0.000 0.820 64 A HN 1.365 nan 8.150 nan 0.000 0.451 65 A N -0.436 122.417 122.820 0.056 0.000 1.883 65 A HA -0.219 4.102 4.320 0.000 0.000 0.217 65 A C 1.919 179.515 177.584 0.018 0.000 1.186 65 A CA 1.846 53.918 52.037 0.058 0.000 0.624 65 A CB -0.610 18.432 19.000 0.069 0.000 0.822 65 A HN 0.675 nan 8.150 nan 0.000 0.444 66 E N -1.286 118.896 120.200 -0.031 0.000 2.077 66 E HA -0.193 4.158 4.350 0.000 0.000 0.193 66 E C 2.097 178.638 176.600 -0.097 0.000 0.989 66 E CA 1.211 57.554 56.400 -0.094 0.000 0.800 66 E CB -0.279 29.323 29.700 -0.162 0.000 0.746 66 E HN 0.676 nan 8.360 nan 0.000 0.452 67 H N -0.240 118.804 119.070 -0.043 0.000 2.326 67 H HA 0.043 4.599 4.556 0.000 0.000 0.301 67 H C 1.157 176.453 175.328 -0.054 0.000 1.081 67 H CA 1.566 57.583 56.048 -0.052 0.000 1.334 67 H CB -0.193 29.553 29.762 -0.026 0.000 1.385 67 H HN 0.261 nan 8.280 nan 0.000 0.504 68 G N -0.168 108.701 108.800 0.114 0.000 2.650 68 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 68 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 68 G C -0.789 174.159 174.900 0.080 0.000 1.205 68 G CA -0.300 44.837 45.100 0.061 0.000 0.781 68 G HN 0.313 nan 8.290 nan 0.000 0.648 69 L N 2.723 123.955 121.223 0.015 0.000 2.410 69 L HA 0.279 4.619 4.340 0.000 0.000 0.273 69 L C 1.153 178.143 176.870 0.200 0.000 1.152 69 L CA -0.334 54.505 54.840 -0.003 0.000 0.855 69 L CB 0.740 42.600 42.059 -0.332 0.000 1.129 69 L HN 0.853 nan 8.230 nan 0.000 0.463 70 H N 4.670 123.815 119.070 0.125 0.000 3.004 70 H HA 0.101 4.657 4.556 0.000 0.000 0.316 70 H C -0.477 175.041 175.328 0.317 0.000 1.014 70 H CA -0.065 56.086 56.048 0.171 0.000 1.454 70 H CB 1.001 30.810 29.762 0.078 0.000 1.472 70 H HN 0.723 nan 8.280 nan 0.000 0.571 71 A N 8.668 131.474 122.820 -0.024 0.000 2.404 71 A HA 0.263 4.583 4.320 0.000 0.000 0.273 71 A C -2.051 175.549 177.584 0.027 0.000 1.144 71 A CA -1.271 50.832 52.037 0.109 0.000 0.806 71 A CB -0.048 19.017 19.000 0.108 0.000 1.080 71 A HN 0.633 nan 8.150 nan 0.000 0.509 72 P HA 0.276 nan 4.420 nan 0.000 0.274 72 P C -0.364 176.910 177.300 -0.045 0.000 1.246 72 P CA -0.225 62.915 63.100 0.067 0.000 0.795 72 P CB 0.955 32.613 31.700 -0.069 0.000 1.006 73 A N 2.217 125.000 122.820 -0.063 0.000 2.666 73 A HA 0.299 4.620 4.320 0.000 0.000 0.312 73 A C -0.339 177.151 177.584 -0.157 0.000 1.471 73 A CA -0.329 51.700 52.037 -0.013 0.000 1.134 73 A CB -1.309 17.719 19.000 0.046 0.000 1.129 73 A HN 0.374 nan 8.150 nan 0.000 0.539 74 Y N 0.864 121.151 120.300 -0.022 0.000 2.314 74 Y HA 0.326 4.876 4.550 0.000 0.000 0.334 74 Y C 1.192 176.885 175.900 -0.346 0.000 1.266 74 Y CA 0.315 58.222 58.100 -0.322 0.000 1.391 74 Y CB 1.034 39.044 38.460 -0.750 0.000 1.306 74 Y HN 0.668 nan 8.280 nan 0.000 0.558 75 A N 3.072 125.755 122.820 -0.229 0.000 3.056 75 A HA 0.195 4.515 4.320 0.000 0.000 0.274 75 A C -1.110 176.325 177.584 -0.247 0.000 1.661 75 A CA -0.651 51.285 52.037 -0.167 0.000 1.363 75 A CB -1.338 17.596 19.000 -0.110 0.000 1.139 75 A HN 0.715 nan 8.150 nan 0.000 0.598 76 W N 0.862 122.067 121.300 -0.160 0.000 2.264 76 W HA 0.167 4.827 4.660 0.000 0.000 0.331 76 W C 1.503 177.834 176.519 -0.313 0.000 1.364 76 W CA 0.553 57.692 57.345 -0.343 0.000 1.253 76 W CB 0.469 29.544 29.460 -0.642 0.000 1.215 76 W HN 0.722 nan 8.180 nan 0.000 0.561 77 S N 0.600 116.291 115.700 -0.015 0.000 2.515 77 S HA -0.236 4.234 4.470 0.000 0.000 0.231 77 S C 1.133 175.815 174.600 0.138 0.000 0.987 77 S CA 1.347 59.588 58.200 0.068 0.000 0.936 77 S CB -0.744 62.527 63.200 0.119 0.000 0.766 77 S HN 0.729 nan 8.310 nan 0.000 0.528 78 H N 0.135 119.361 119.070 0.259 0.000 2.544 78 H HA 0.367 4.923 4.556 0.000 0.000 0.269 78 H C 0.469 175.898 175.328 0.167 0.000 0.970 78 H CA -0.287 55.876 56.048 0.193 0.000 1.219 78 H CB -0.753 29.065 29.762 0.094 0.000 1.421 78 H HN 0.354 nan 8.280 nan 0.000 0.555 79 N N 1.343 120.082 118.700 0.065 0.000 2.454 79 N HA 0.307 5.047 4.740 0.000 0.000 0.260 79 N C -0.161 175.384 175.510 0.058 0.000 1.218 79 N CA 0.741 53.844 53.050 0.088 0.000 0.904 79 N CB 0.543 39.080 38.487 0.083 0.000 1.065 79 N HN 0.695 nan 8.380 nan 0.000 0.462 80 G N 2.575 111.383 108.800 0.013 0.000 2.841 80 G HA2 -0.112 3.849 3.960 0.000 0.000 0.684 80 G HA3 -0.112 3.849 3.960 0.000 0.000 0.684 80 G C -2.016 172.787 174.900 -0.162 0.000 1.273 80 G CA -0.981 44.076 45.100 -0.071 0.000 0.811 80 G HN 0.352 nan 8.290 nan 0.000 0.631 81 P HA -0.113 nan 4.420 nan 0.000 0.216 81 P C 1.295 178.338 177.300 -0.428 0.000 1.150 81 P CA 1.511 64.303 63.100 -0.512 0.000 0.843 81 P CB -0.049 31.144 31.700 -0.844 0.000 0.787 82 F N -0.653 119.293 119.950 -0.006 0.000 2.727 82 F HA 0.183 4.710 4.527 0.000 0.000 0.302 82 F C 1.005 176.813 175.800 0.013 0.000 1.097 82 F CA -0.408 57.589 58.000 -0.004 0.000 1.330 82 F CB -0.082 38.921 39.000 0.006 0.000 1.084 82 F HN -0.227 nan 8.300 nan 0.000 0.578 83 E N 1.595 121.870 120.200 0.125 0.000 2.174 83 E HA 0.213 4.563 4.350 0.000 0.000 0.282 83 E C 0.418 177.118 176.600 0.167 0.000 0.992 83 E CA -0.193 56.297 56.400 0.150 0.000 0.803 83 E CB 1.287 31.079 29.700 0.153 0.000 1.090 83 E HN 0.112 nan 8.360 nan 0.000 0.396 84 T N -0.628 114.045 114.554 0.197 0.000 2.814 84 T HA 0.488 4.838 4.350 0.000 0.000 0.284 84 T C 0.548 175.439 174.700 0.319 0.000 0.998 84 T CA -0.584 61.665 62.100 0.247 0.000 0.935 84 T CB 0.331 69.358 68.868 0.265 0.000 1.167 84 T HN 0.268 nan 8.240 nan 0.000 0.545 85 F N 0.553 120.698 119.950 0.325 0.000 2.378 85 F HA 0.302 4.829 4.527 0.000 0.000 0.319 85 F C 1.062 176.982 175.800 0.200 0.000 1.155 85 F CA -0.834 57.242 58.000 0.126 0.000 1.157 85 F CB 0.704 39.602 39.000 -0.171 0.000 1.252 85 F HN 0.581 nan 8.300 nan 0.000 0.550 86 D N 0.929 121.556 120.400 0.378 0.000 2.441 86 D HA 0.062 4.702 4.640 0.000 0.000 0.221 86 D C 0.908 177.294 176.300 0.143 0.000 1.156 86 D CA 0.029 54.181 54.000 0.254 0.000 0.896 86 D CB 0.009 40.925 40.800 0.195 0.000 1.028 86 D HN 0.449 nan 8.370 nan 0.000 0.509 87 H N 2.545 121.663 119.070 0.080 0.000 2.518 87 H HA -0.086 4.470 4.556 0.000 0.000 0.289 87 H C 1.492 176.781 175.328 -0.064 0.000 1.051 87 H CA 0.975 57.016 56.048 -0.012 0.000 1.280 87 H CB 0.507 30.258 29.762 -0.018 0.000 1.380 87 H HN 0.534 nan 8.280 nan 0.000 0.566 88 A N 0.195 123.045 122.820 0.051 0.000 1.930 88 A HA -0.117 4.203 4.320 0.000 0.000 0.215 88 A C 2.619 180.159 177.584 -0.074 0.000 1.176 88 A CA 1.296 53.315 52.037 -0.030 0.000 0.632 88 A CB -0.438 18.548 19.000 -0.023 0.000 0.819 88 A HN 0.290 nan 8.150 nan 0.000 0.445 89 S N -0.387 115.293 115.700 -0.033 0.000 2.383 89 S HA -0.092 4.378 4.470 0.000 0.000 0.227 89 S C 1.882 176.463 174.600 -0.032 0.000 1.026 89 S CA 1.299 59.483 58.200 -0.028 0.000 0.981 89 S CB -0.512 62.720 63.200 0.053 0.000 0.818 89 S HN 0.486 nan 8.310 nan 0.000 0.472 90 I N 1.120 121.646 120.570 -0.074 0.000 2.142 90 I HA -0.174 3.996 4.170 0.000 0.000 0.240 90 I C 2.749 178.843 176.117 -0.038 0.000 1.078 90 I CA 1.471 62.733 61.300 -0.063 0.000 1.343 90 I CB -0.411 37.414 38.000 -0.291 0.000 1.046 90 I HN 0.291 nan 8.210 nan 0.000 0.405 91 R N 1.033 121.459 120.500 -0.122 0.000 2.117 91 R HA -0.199 4.142 4.340 0.000 0.000 0.243 91 R C 2.408 178.658 176.300 -0.083 0.000 1.143 91 R CA 1.593 57.589 56.100 -0.173 0.000 0.968 91 R CB -0.128 30.009 30.300 -0.271 0.000 0.863 91 R HN 0.277 nan 8.270 nan 0.000 0.444 92 R N -0.978 119.452 120.500 -0.116 0.000 2.093 92 R HA -0.005 4.335 4.340 0.000 0.000 0.224 92 R C 2.283 178.604 176.300 0.035 0.000 1.101 92 R CA 1.078 57.098 56.100 -0.132 0.000 0.979 92 R CB -0.244 29.770 30.300 -0.477 0.000 0.877 92 R HN 0.391 nan 8.270 nan 0.000 0.441 93 G N -0.204 108.600 108.800 0.005 0.000 2.422 93 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 93 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 93 G C 1.193 175.917 174.900 -0.292 0.000 1.146 93 G CA 0.583 45.699 45.100 0.027 0.000 0.769 93 G HN 0.356 nan 8.290 nan 0.000 0.547 94 Y N 0.915 120.784 120.300 -0.718 0.000 2.114 94 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 94 Y C 2.954 178.715 175.900 -0.232 0.000 1.143 94 Y CA 2.403 59.937 58.100 -0.944 0.000 1.135 94 Y CB -0.409 37.722 38.460 -0.547 0.000 0.980 94 Y HN 0.324 nan 8.280 nan 0.000 0.499 95 Q N -0.386 119.407 119.800 -0.012 0.000 2.112 95 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 95 Q C 2.092 178.063 176.000 -0.049 0.000 0.987 95 Q CA 2.690 58.524 55.803 0.053 0.000 0.858 95 Q CB -0.256 28.612 28.738 0.216 0.000 0.905 95 Q HN 0.458 nan 8.270 nan 0.000 0.420 96 V N 0.218 120.134 119.914 0.004 0.000 2.358 96 V HA -0.252 3.869 4.120 0.000 0.000 0.246 96 V C 2.006 178.055 176.094 -0.076 0.000 1.047 96 V CA 1.965 64.261 62.300 -0.007 0.000 1.035 96 V CB -0.955 30.916 31.823 0.081 0.000 0.658 96 V HN 0.508 nan 8.190 nan 0.000 0.452 97 Y N 1.911 122.082 120.300 -0.214 0.000 2.181 97 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 97 Y C 2.687 178.455 175.900 -0.220 0.000 1.146 97 Y CA 2.260 60.246 58.100 -0.190 0.000 1.164 97 Y CB -0.292 38.052 38.460 -0.194 0.000 0.982 97 Y HN 0.150 nan 8.280 nan 0.000 0.515 98 R N 0.947 121.079 120.500 -0.614 0.000 2.066 98 R HA -0.124 4.216 4.340 0.000 0.000 0.232 98 R C 1.912 178.029 176.300 -0.305 0.000 1.131 98 R CA 2.369 58.160 56.100 -0.514 0.000 0.955 98 R CB -0.589 29.507 30.300 -0.341 0.000 0.851 98 R HN 0.542 nan 8.270 nan 0.000 0.432 99 E N -1.085 118.992 120.200 -0.205 0.000 2.371 99 E HA 0.004 4.354 4.350 0.000 0.000 0.194 99 E C 1.051 177.577 176.600 -0.124 0.000 1.012 99 E CA 0.882 57.206 56.400 -0.127 0.000 0.860 99 E CB 0.549 30.200 29.700 -0.081 0.000 0.811 99 E HN 0.189 nan 8.360 nan 0.000 0.502 100 V N -1.223 118.599 119.914 -0.153 0.000 3.229 100 V HA -0.058 4.062 4.120 0.000 0.000 0.239 100 V C 1.677 177.713 176.094 -0.097 0.000 1.390 100 V CA 0.278 62.517 62.300 -0.102 0.000 1.231 100 V CB 0.579 32.361 31.823 -0.068 0.000 1.025 100 V HN 0.330 nan 8.190 nan 0.000 0.461 101 C N 1.129 120.336 119.300 -0.155 0.000 2.518 101 C HA 0.322 4.782 4.460 0.000 0.000 0.283 101 C C 3.015 177.919 174.990 -0.143 0.000 1.351 101 C CA 0.463 59.450 59.018 -0.052 0.000 1.745 101 C CB -0.717 27.079 27.740 0.093 0.000 2.107 101 C HN 0.550 nan 8.230 nan 0.000 0.502 102 A N 1.275 123.751 122.820 -0.573 0.000 2.032 102 A HA -0.033 4.287 4.320 0.000 0.000 0.221 102 A C 2.258 179.712 177.584 -0.216 0.000 1.165 102 A CA 2.033 53.759 52.037 -0.517 0.000 0.645 102 A CB -0.709 17.894 19.000 -0.660 0.000 0.807 102 A HN 0.633 nan 8.150 nan 0.000 0.453 103 A N -2.329 120.389 122.820 -0.171 0.000 2.172 103 A HA 0.029 4.349 4.320 0.000 0.000 0.216 103 A C 1.830 179.310 177.584 -0.172 0.000 1.154 103 A CA 1.587 53.535 52.037 -0.149 0.000 0.701 103 A CB -0.588 18.361 19.000 -0.086 0.000 0.789 103 A HN 0.637 nan 8.150 nan 0.000 0.465 104 C N -2.626 116.612 119.300 -0.103 0.000 3.484 104 C HA 0.307 4.767 4.460 0.000 0.000 0.543 104 C C 0.466 175.381 174.990 -0.124 0.000 1.395 104 C CA -0.615 58.365 59.018 -0.062 0.000 2.412 104 C CB -0.397 27.292 27.740 -0.086 0.000 3.532 104 C HN 0.555 nan 8.230 nan 0.000 0.584 105 H N 1.795 120.913 119.070 0.080 0.000 2.459 105 H HA 0.431 4.987 4.556 0.000 0.000 0.332 105 H C -0.023 175.411 175.328 0.176 0.000 1.094 105 H CA 0.351 56.488 56.048 0.148 0.000 1.224 105 H CB 1.748 31.625 29.762 0.192 0.000 1.449 105 H HN 0.378 nan 8.280 nan 0.000 0.484 106 S N 2.093 117.941 115.700 0.246 0.000 2.652 106 S HA 0.340 4.810 4.470 0.000 0.000 0.270 106 S C 0.184 174.861 174.600 0.128 0.000 1.243 106 S CA -0.835 57.464 58.200 0.165 0.000 0.999 106 S CB 1.505 64.760 63.200 0.091 0.000 0.973 106 S HN 0.402 nan 8.310 nan 0.000 0.544 107 L N 1.286 122.532 121.223 0.039 0.000 3.025 107 L HA 0.378 4.718 4.340 0.000 0.000 0.307 107 L C 0.250 177.077 176.870 -0.072 0.000 1.303 107 L CA 0.018 54.803 54.840 -0.092 0.000 0.817 107 L CB 0.262 42.168 42.059 -0.256 0.000 1.227 107 L HN 0.683 nan 8.230 nan 0.000 0.571 108 D N 0.298 120.671 120.400 -0.044 0.000 2.172 108 D HA -0.197 4.443 4.640 0.000 0.000 0.196 108 D C 1.477 177.722 176.300 -0.093 0.000 0.999 108 D CA 1.391 55.356 54.000 -0.059 0.000 0.856 108 D CB 0.234 40.990 40.800 -0.073 0.000 0.934 108 D HN 0.485 nan 8.370 nan 0.000 0.453 109 R N 0.197 120.642 120.500 -0.091 0.000 2.313 109 R HA 0.130 4.470 4.340 0.000 0.000 0.199 109 R C 0.160 176.517 176.300 0.095 0.000 0.958 109 R CA 0.053 56.106 56.100 -0.078 0.000 1.047 109 R CB 0.452 30.683 30.300 -0.114 0.000 0.955 109 R HN -0.000 nan 8.270 nan 0.000 0.481 110 V N 1.869 121.831 119.914 0.080 0.000 2.350 110 V HA 0.410 4.530 4.120 0.000 0.000 0.276 110 V C 0.280 176.344 176.094 -0.051 0.000 1.028 110 V CA -0.882 61.415 62.300 -0.006 0.000 0.860 110 V CB 1.198 32.953 31.823 -0.114 0.000 0.990 110 V HN 0.221 nan 8.190 nan 0.000 0.453 111 A N 3.914 126.589 122.820 -0.241 0.000 2.310 111 A HA 0.495 4.815 4.320 0.000 0.000 0.299 111 A C 0.478 177.913 177.584 -0.249 0.000 1.147 111 A CA -0.480 51.195 52.037 -0.602 0.000 0.818 111 A CB 0.321 18.769 19.000 -0.920 0.000 1.096 111 A HN 0.913 nan 8.150 nan 0.000 0.495 112 W N 1.150 122.361 121.300 -0.148 0.000 2.302 112 W HA -0.346 4.314 4.660 0.000 0.000 0.320 112 W C 2.550 179.042 176.519 -0.046 0.000 1.241 112 W CA 2.192 59.499 57.345 -0.064 0.000 1.264 112 W CB -0.167 29.250 29.460 -0.071 0.000 1.154 112 W HN 0.881 nan 8.180 nan 0.000 0.483 113 R N 0.164 120.761 120.500 0.162 0.000 2.185 113 R HA -0.199 4.141 4.340 0.000 0.000 0.247 113 R C 1.771 178.143 176.300 0.119 0.000 1.159 113 R CA 1.980 58.139 56.100 0.098 0.000 0.988 113 R CB -1.950 28.371 30.300 0.034 0.000 0.871 113 R HN 0.304 nan 8.270 nan 0.000 0.458 114 T N -1.391 113.249 114.554 0.143 0.000 3.035 114 T HA 0.024 4.374 4.350 0.000 0.000 0.268 114 T C 1.669 176.601 174.700 0.386 0.000 1.109 114 T CA 0.492 62.750 62.100 0.264 0.000 1.119 114 T CB -0.022 68.997 68.868 0.252 0.000 0.900 114 T HN 0.068 nan 8.240 nan 0.000 0.503 115 L N 1.360 122.735 121.223 0.252 0.000 2.131 115 L HA 0.259 4.599 4.340 0.000 0.000 0.206 115 L C 1.101 178.014 176.870 0.071 0.000 1.087 115 L CA 0.478 55.370 54.840 0.088 0.000 0.767 115 L CB -0.638 41.449 42.059 0.048 0.000 0.917 115 L HN 0.147 nan 8.230 nan 0.000 0.441 116 V N 1.287 121.260 119.914 0.099 0.000 2.539 116 V HA 0.235 4.355 4.120 0.000 0.000 0.300 116 V C 1.447 177.583 176.094 0.070 0.000 1.019 116 V CA 0.989 63.335 62.300 0.077 0.000 1.160 116 V CB -0.538 31.325 31.823 0.066 0.000 0.901 116 V HN 0.708 nan 8.190 nan 0.000 0.481 117 G N 3.426 112.254 108.800 0.047 0.000 2.143 117 G HA2 -0.208 3.752 3.960 0.000 0.000 0.249 117 G HA3 -0.208 3.752 3.960 0.000 0.000 0.249 117 G C 0.305 175.226 174.900 0.036 0.000 0.981 117 G CA 0.214 45.334 45.100 0.033 0.000 0.665 117 G HN 0.730 nan 8.290 nan 0.000 0.528 118 V N -0.300 119.630 119.914 0.028 0.000 3.137 118 V HA 0.294 4.415 4.120 0.000 0.000 0.236 118 V C 1.946 178.050 176.094 0.016 0.000 1.260 118 V CA 2.278 64.607 62.300 0.048 0.000 1.244 118 V CB 0.836 32.571 31.823 -0.147 0.000 1.016 118 V HN 1.072 nan 8.190 nan 0.000 0.477 119 S N -1.753 113.884 115.700 -0.105 0.000 2.733 119 S HA 0.339 4.810 4.470 0.000 0.000 0.270 119 S C 0.022 174.355 174.600 -0.445 0.000 1.062 119 S CA -0.233 57.836 58.200 -0.219 0.000 1.256 119 S CB 0.389 63.445 63.200 -0.241 0.000 1.187 119 S HN 0.584 nan 8.310 nan 0.000 0.666 120 H N 1.464 120.472 119.070 -0.103 0.000 3.016 120 H HA 0.639 5.195 4.556 0.000 0.000 0.362 120 H C -0.270 175.028 175.328 -0.050 0.000 1.233 120 H CA -0.211 55.789 56.048 -0.081 0.000 1.124 120 H CB 1.434 31.128 29.762 -0.113 0.000 1.850 120 H HN 0.247 nan 8.280 nan 0.000 0.549 121 T N -1.797 112.809 114.554 0.086 0.000 2.847 121 T HA 0.063 4.413 4.350 0.000 0.000 0.279 121 T C 1.320 176.044 174.700 0.040 0.000 0.984 121 T CA -0.662 61.463 62.100 0.041 0.000 0.988 121 T CB 1.049 69.929 68.868 0.020 0.000 1.040 121 T HN 0.697 nan 8.240 nan 0.000 0.528 122 N N 0.787 119.500 118.700 0.021 0.000 2.036 122 N HA -0.203 4.537 4.740 0.000 0.000 0.195 122 N C 1.466 176.971 175.510 -0.008 0.000 1.037 122 N CA 2.068 55.124 53.050 0.010 0.000 0.855 122 N CB -0.297 38.193 38.487 0.005 0.000 1.033 122 N HN 0.710 nan 8.380 nan 0.000 0.423 123 E N 0.875 121.070 120.200 -0.008 0.000 2.153 123 E HA -0.109 4.241 4.350 0.000 0.000 0.194 123 E C 1.921 178.505 176.600 -0.027 0.000 0.988 123 E CA 0.956 57.344 56.400 -0.019 0.000 0.811 123 E CB -0.172 29.521 29.700 -0.012 0.000 0.746 123 E HN 0.545 nan 8.360 nan 0.000 0.466 124 E N 0.049 120.246 120.200 -0.005 0.000 2.047 124 E HA -0.132 4.218 4.350 0.000 0.000 0.191 124 E C 2.059 178.616 176.600 -0.072 0.000 0.987 124 E CA 1.294 57.693 56.400 -0.001 0.000 0.799 124 E CB 0.003 29.752 29.700 0.081 0.000 0.752 124 E HN 0.099 nan 8.360 nan 0.000 0.449 125 V N 1.216 121.083 119.914 -0.079 0.000 2.427 125 V HA -0.226 3.894 4.120 0.000 0.000 0.248 125 V C 2.390 178.344 176.094 -0.234 0.000 1.051 125 V CA 1.585 63.800 62.300 -0.141 0.000 1.048 125 V CB -0.518 31.290 31.823 -0.025 0.000 0.666 125 V HN 0.196 nan 8.190 nan 0.000 0.456 126 R N 0.476 120.882 120.500 -0.156 0.000 2.091 126 R HA -0.196 4.144 4.340 0.000 0.000 0.238 126 R C 2.170 178.350 176.300 -0.199 0.000 1.136 126 R CA 2.276 58.273 56.100 -0.172 0.000 0.959 126 R CB -0.312 29.929 30.300 -0.097 0.000 0.856 126 R HN 0.668 nan 8.270 nan 0.000 0.437 127 N N -0.313 118.297 118.700 -0.151 0.000 2.106 127 N HA -0.145 4.595 4.740 0.000 0.000 0.188 127 N C 1.894 177.304 175.510 -0.166 0.000 1.029 127 N CA 1.664 54.639 53.050 -0.125 0.000 0.848 127 N CB -0.064 38.379 38.487 -0.074 0.000 1.007 127 N HN 0.193 nan 8.380 nan 0.000 0.423 128 M N 0.580 120.048 119.600 -0.220 0.000 2.117 128 M HA -0.102 4.378 4.480 0.000 0.000 0.262 128 M C 2.389 178.424 176.300 -0.443 0.000 1.065 128 M CA 1.243 56.408 55.300 -0.224 0.000 1.114 128 M CB -0.347 32.136 32.600 -0.195 0.000 1.361 128 M HN 0.250 nan 8.290 nan 0.000 0.408 129 A N 0.446 122.731 122.820 -0.891 0.000 1.898 129 A HA -0.158 4.162 4.320 0.000 0.000 0.216 129 A C 1.850 179.293 177.584 -0.235 0.000 1.181 129 A CA 1.590 52.988 52.037 -1.064 0.000 0.620 129 A CB -0.697 17.583 19.000 -1.201 0.000 0.819 129 A HN 0.533 nan 8.150 nan 0.000 0.442 130 E N -0.089 120.002 120.200 -0.181 0.000 2.472 130 E HA -0.130 4.221 4.350 0.000 0.000 0.200 130 E C 1.403 177.992 176.600 -0.019 0.000 1.046 130 E CA 0.664 57.033 56.400 -0.053 0.000 0.871 130 E CB -0.070 29.587 29.700 -0.072 0.000 0.806 130 E HN 0.699 nan 8.360 nan 0.000 0.533 131 E N -0.315 119.855 120.200 -0.050 0.000 2.427 131 E HA -0.015 4.335 4.350 0.000 0.000 0.196 131 E C -0.230 176.181 176.600 -0.314 0.000 1.028 131 E CA 0.260 56.542 56.400 -0.196 0.000 0.864 131 E CB 0.251 29.764 29.700 -0.311 0.000 0.813 131 E HN 0.108 nan 8.360 nan 0.000 0.514 132 F N 0.901 120.882 119.950 0.051 0.000 2.507 132 F HA 0.288 4.815 4.527 0.000 0.000 0.327 132 F C 0.599 176.429 175.800 0.050 0.000 1.068 132 F CA -0.910 57.118 58.000 0.046 0.000 0.965 132 F CB 1.301 40.355 39.000 0.091 0.000 1.192 132 F HN -0.302 nan 8.300 nan 0.000 0.476 133 E N 1.303 121.577 120.200 0.124 0.000 2.191 133 E HA 0.362 4.712 4.350 0.000 0.000 0.278 133 E C -1.573 174.995 176.600 -0.054 0.000 0.972 133 E CA -0.538 55.916 56.400 0.090 0.000 0.804 133 E CB 1.591 31.319 29.700 0.047 0.000 1.110 133 E HN 0.488 nan 8.360 nan 0.000 0.394 134 Y N 0.492 120.868 120.300 0.126 0.000 2.570 134 Y HA 0.187 4.737 4.550 0.000 0.000 0.345 134 Y C 0.076 176.026 175.900 0.084 0.000 1.014 134 Y CA -1.160 57.010 58.100 0.115 0.000 1.063 134 Y CB 1.405 39.940 38.460 0.125 0.000 1.272 134 Y HN 0.387 nan 8.280 nan 0.000 0.477 135 D N 1.372 121.915 120.400 0.240 0.000 2.382 135 D HA 0.094 4.735 4.640 0.000 0.000 0.245 135 D C -0.702 175.681 176.300 0.140 0.000 1.120 135 D CA 0.472 54.562 54.000 0.150 0.000 0.890 135 D CB 1.033 41.904 40.800 0.117 0.000 1.201 135 D HN 0.465 nan 8.370 nan 0.000 0.433 136 D N 0.194 120.653 120.400 0.099 0.000 2.525 136 D HA 0.159 4.799 4.640 0.000 0.000 0.249 136 D C -0.540 175.794 176.300 0.058 0.000 1.072 136 D CA -0.534 53.512 54.000 0.076 0.000 1.067 136 D CB 1.221 42.062 40.800 0.067 0.000 1.282 136 D HN 0.032 nan 8.370 nan 0.000 0.587 137 E N 1.457 121.685 120.200 0.046 0.000 2.384 137 E HA 0.216 4.566 4.350 0.000 0.000 0.266 137 E C -1.829 174.791 176.600 0.033 0.000 1.012 137 E CA -1.392 55.030 56.400 0.037 0.000 0.901 137 E CB 0.119 29.837 29.700 0.030 0.000 0.967 137 E HN 0.300 nan 8.360 nan 0.000 0.435 138 P HA -0.060 nan 4.420 nan 0.000 0.268 138 P C -0.197 177.117 177.300 0.023 0.000 1.208 138 P CA -0.247 62.869 63.100 0.027 0.000 0.777 138 P CB 0.544 32.259 31.700 0.025 0.000 0.875 139 D N 1.306 121.719 120.400 0.021 0.000 2.346 139 D HA -0.065 4.575 4.640 0.000 0.000 0.249 139 D C 1.063 177.372 176.300 0.015 0.000 1.308 139 D CA -0.020 53.990 54.000 0.018 0.000 0.987 139 D CB -0.068 40.742 40.800 0.016 0.000 1.114 139 D HN 0.262 nan 8.370 nan 0.000 0.529 140 E N -1.134 119.074 120.200 0.013 0.000 2.333 140 E HA -0.170 4.180 4.350 0.000 0.000 0.198 140 E C 1.307 177.914 176.600 0.011 0.000 1.007 140 E CA 0.954 57.361 56.400 0.012 0.000 0.845 140 E CB -0.151 29.555 29.700 0.010 0.000 0.766 140 E HN 0.444 nan 8.360 nan 0.000 0.507 141 Q N -0.995 118.812 119.800 0.012 0.000 2.247 141 Q HA 0.248 4.589 4.340 0.000 0.000 0.211 141 Q C 0.688 176.695 176.000 0.012 0.000 0.861 141 Q CA 0.550 56.359 55.803 0.011 0.000 0.949 141 Q CB 1.049 29.793 28.738 0.010 0.000 1.115 141 Q HN 0.319 nan 8.270 nan 0.000 0.507 142 G N 0.625 109.434 108.800 0.014 0.000 2.137 142 G HA2 -0.290 3.670 3.960 0.000 0.000 0.237 142 G HA3 -0.290 3.670 3.960 0.000 0.000 0.237 142 G C -0.384 174.526 174.900 0.016 0.000 1.002 142 G CA -0.011 45.097 45.100 0.015 0.000 0.702 142 G HN 0.389 nan 8.290 nan 0.000 0.515 143 N N 1.901 120.611 118.700 0.017 0.000 2.479 143 N HA 0.529 5.269 4.740 0.000 0.000 0.285 143 N C -2.162 173.360 175.510 0.021 0.000 1.075 143 N CA -1.373 51.688 53.050 0.018 0.000 0.967 143 N CB 1.764 40.261 38.487 0.016 0.000 1.137 143 N HN 0.126 nan 8.380 nan 0.000 0.472 144 P HA 0.076 nan 4.420 nan 0.000 0.271 144 P C -1.370 175.948 177.300 0.030 0.000 1.216 144 P CA 0.018 63.135 63.100 0.028 0.000 0.776 144 P CB 0.767 32.484 31.700 0.029 0.000 0.881 145 K N 1.381 121.803 120.400 0.036 0.000 2.502 145 K HA 0.497 4.817 4.320 0.000 0.000 0.257 145 K C -0.615 176.015 176.600 0.051 0.000 0.938 145 K CA -1.155 55.155 56.287 0.038 0.000 0.819 145 K CB 1.853 34.372 32.500 0.032 0.000 1.333 145 K HN 0.047 nan 8.250 nan 0.000 0.434 146 K N 1.600 122.031 120.400 0.053 0.000 2.179 146 K HA 0.418 4.738 4.320 0.000 0.000 0.238 146 K C -0.372 176.275 176.600 0.079 0.000 1.033 146 K CA -0.608 55.722 56.287 0.072 0.000 0.926 146 K CB 1.103 33.641 32.500 0.063 0.000 1.151 146 K HN 0.825 nan 8.250 nan 0.000 0.492 147 R N 0.563 121.130 120.500 0.112 0.000 2.664 147 R HA 0.311 4.652 4.340 0.000 0.000 0.266 147 R C -2.945 173.452 176.300 0.162 0.000 1.046 147 R CA -1.296 54.871 56.100 0.112 0.000 0.885 147 R CB 2.203 32.566 30.300 0.104 0.000 1.254 147 R HN 0.321 nan 8.270 nan 0.000 0.465 148 P HA 0.177 nan 4.420 nan 0.000 0.277 148 P C -0.144 177.267 177.300 0.186 0.000 1.240 148 P CA -0.095 63.093 63.100 0.147 0.000 0.798 148 P CB 0.948 32.685 31.700 0.062 0.000 0.979 149 G N 1.900 110.875 108.800 0.292 0.000 2.594 149 G HA2 0.369 4.330 3.960 0.000 0.000 0.243 149 G HA3 0.369 4.330 3.960 0.000 0.000 0.243 149 G C -0.206 174.631 174.900 -0.106 0.000 1.229 149 G CA -0.436 44.739 45.100 0.124 0.000 0.843 149 G HN 0.645 nan 8.290 nan 0.000 0.578 150 K N 0.094 120.368 120.400 -0.210 0.000 2.409 150 K HA 0.466 4.786 4.320 0.000 0.000 0.252 150 K C 0.842 177.366 176.600 -0.127 0.000 1.036 150 K CA -1.056 55.137 56.287 -0.157 0.000 0.871 150 K CB 1.333 33.770 32.500 -0.105 0.000 1.374 150 K HN 0.224 nan 8.250 nan 0.000 0.459 151 L N 0.987 122.165 121.223 -0.075 0.000 2.187 151 L HA -0.180 4.160 4.340 0.000 0.000 0.213 151 L C 2.283 179.169 176.870 0.026 0.000 1.100 151 L CA 1.888 56.734 54.840 0.010 0.000 0.765 151 L CB -0.554 41.506 42.059 0.002 0.000 0.904 151 L HN 0.890 nan 8.230 nan 0.000 0.437 152 S N -2.515 113.164 115.700 -0.035 0.000 2.561 152 S HA -0.004 4.466 4.470 0.000 0.000 0.225 152 S C 0.660 175.187 174.600 -0.122 0.000 0.977 152 S CA -0.170 57.986 58.200 -0.073 0.000 0.926 152 S CB -0.288 62.883 63.200 -0.048 0.000 0.769 152 S HN 0.272 nan 8.310 nan 0.000 0.533 153 D N 0.644 120.997 120.400 -0.079 0.000 2.354 153 D HA 0.324 4.964 4.640 0.000 0.000 0.247 153 D C -0.804 175.447 176.300 -0.082 0.000 1.138 153 D CA -0.078 53.868 54.000 -0.091 0.000 0.958 153 D CB 0.500 41.035 40.800 -0.441 0.000 1.144 153 D HN 0.265 nan 8.370 nan 0.000 0.458 154 Y N 0.005 120.329 120.300 0.039 0.000 2.387 154 Y HA 0.306 4.856 4.550 0.000 0.000 0.330 154 Y C 0.840 176.617 175.900 -0.204 0.000 1.133 154 Y CA -0.761 57.273 58.100 -0.110 0.000 1.152 154 Y CB 0.940 39.369 38.460 -0.053 0.000 1.215 154 Y HN 0.113 nan 8.280 nan 0.000 0.466 155 I N 6.251 126.527 120.570 -0.490 0.000 2.741 155 I HA -0.029 4.141 4.170 0.000 0.000 0.288 155 I C -1.933 174.074 176.117 -0.182 0.000 1.192 155 I CA -1.341 59.579 61.300 -0.634 0.000 1.426 155 I CB 0.220 37.816 38.000 -0.674 0.000 1.367 155 I HN 0.301 nan 8.210 nan 0.000 0.563 156 P HA 0.167 nan 4.420 nan 0.000 0.278 156 P C -0.147 177.092 177.300 -0.101 0.000 1.238 156 P CA -0.251 62.761 63.100 -0.146 0.000 0.794 156 P CB 1.129 32.651 31.700 -0.296 0.000 0.955 157 G N 2.264 111.038 108.800 -0.044 0.000 2.502 157 G HA2 0.392 4.352 3.960 0.000 0.000 0.305 157 G HA3 0.392 4.352 3.960 0.000 0.000 0.305 157 G C -1.318 173.522 174.900 -0.099 0.000 1.190 157 G CA -1.163 43.917 45.100 -0.032 0.000 0.933 157 G HN 0.355 nan 8.290 nan 0.000 0.503 158 P HA 0.032 nan 4.420 nan 0.000 0.224 158 P C -0.518 176.475 177.300 -0.513 0.000 1.157 158 P CA 0.808 63.633 63.100 -0.457 0.000 0.799 158 P CB 0.235 31.473 31.700 -0.770 0.000 0.809 159 Y N 0.289 120.596 120.300 0.011 0.000 2.446 159 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 159 Y C -0.771 175.133 175.900 0.006 0.000 1.055 159 Y CA -2.343 55.759 58.100 0.004 0.000 1.101 159 Y CB 0.699 39.154 38.460 -0.007 0.000 1.221 159 Y HN -0.216 nan 8.280 nan 0.000 0.460 160 P HA -0.023 nan 4.420 nan 0.000 0.222 160 P C -0.911 176.438 177.300 0.081 0.000 1.153 160 P CA 1.076 64.231 63.100 0.092 0.000 0.798 160 P CB 0.438 32.181 31.700 0.072 0.000 0.796 161 N N -2.129 116.627 118.700 0.092 0.000 3.116 161 N HA 0.047 4.787 4.740 0.000 0.000 0.244 161 N C 0.509 176.034 175.510 0.026 0.000 1.485 161 N CA -0.815 52.266 53.050 0.051 0.000 0.884 161 N CB 0.489 38.992 38.487 0.027 0.000 1.415 161 N HN -0.302 nan 8.380 nan 0.000 0.524 162 E N -0.732 119.469 120.200 0.001 0.000 2.110 162 E HA -0.242 4.108 4.350 0.000 0.000 0.193 162 E C 0.831 177.386 176.600 -0.074 0.000 0.988 162 E CA 1.537 57.918 56.400 -0.033 0.000 0.804 162 E CB 0.060 29.748 29.700 -0.019 0.000 0.745 162 E HN 0.553 nan 8.360 nan 0.000 0.458 163 Q N 0.220 119.988 119.800 -0.053 0.000 2.084 163 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 163 Q C 1.960 177.900 176.000 -0.100 0.000 0.978 163 Q CA 1.863 57.629 55.803 -0.062 0.000 0.844 163 Q CB -0.418 28.299 28.738 -0.034 0.000 0.898 163 Q HN 0.376 nan 8.270 nan 0.000 0.426 164 A N 0.333 123.095 122.820 -0.097 0.000 1.898 164 A HA -0.061 4.259 4.320 0.000 0.000 0.216 164 A C 2.245 179.593 177.584 -0.394 0.000 1.181 164 A CA 1.666 53.625 52.037 -0.130 0.000 0.620 164 A CB -0.965 18.032 19.000 -0.005 0.000 0.819 164 A HN 0.375 nan 8.150 nan 0.000 0.442 165 A N -0.122 122.369 122.820 -0.548 0.000 1.902 165 A HA -0.171 4.150 4.320 0.000 0.000 0.217 165 A C 2.247 179.478 177.584 -0.589 0.000 1.181 165 A CA 1.547 52.962 52.037 -1.036 0.000 0.623 165 A CB -0.437 18.248 19.000 -0.525 0.000 0.818 165 A HN 0.555 nan 8.150 nan 0.000 0.443 166 R N -0.691 119.623 120.500 -0.310 0.000 2.115 166 R HA 0.037 4.377 4.340 0.000 0.000 0.226 166 R C 2.429 178.630 176.300 -0.166 0.000 1.100 166 R CA 0.935 56.921 56.100 -0.190 0.000 0.980 166 R CB -0.380 29.851 30.300 -0.114 0.000 0.875 166 R HN 0.506 nan 8.270 nan 0.000 0.445 167 A N 1.349 124.065 122.820 -0.174 0.000 1.933 167 A HA -0.069 4.251 4.320 0.000 0.000 0.218 167 A C 2.215 179.733 177.584 -0.110 0.000 1.175 167 A CA 1.645 53.613 52.037 -0.116 0.000 0.628 167 A CB -0.408 18.536 19.000 -0.093 0.000 0.814 167 A HN 0.360 nan 8.150 nan 0.000 0.444 168 A N -1.048 121.669 122.820 -0.172 0.000 2.238 168 A HA 0.090 4.410 4.320 0.000 0.000 0.208 168 A C 0.979 178.520 177.584 -0.072 0.000 1.177 168 A CA 0.619 52.600 52.037 -0.092 0.000 0.804 168 A CB -0.188 18.790 19.000 -0.036 0.000 0.823 168 A HN 0.515 nan 8.150 nan 0.000 0.482 169 N N 0.303 118.937 118.700 -0.109 0.000 2.466 169 N HA 0.079 4.820 4.740 0.000 0.000 0.272 169 N C -0.915 174.561 175.510 -0.057 0.000 1.455 169 N CA -0.056 52.951 53.050 -0.073 0.000 0.875 169 N CB 0.535 38.968 38.487 -0.090 0.000 1.372 169 N HN 0.452 nan 8.380 nan 0.000 0.492 170 Q N -0.228 119.543 119.800 -0.049 0.000 2.453 170 Q HA -0.261 4.079 4.340 0.000 0.000 0.294 170 Q C 0.847 176.827 176.000 -0.033 0.000 1.295 170 Q CA 0.873 56.655 55.803 -0.034 0.000 0.853 170 Q CB -1.869 26.857 28.738 -0.020 0.000 1.193 170 Q HN 0.687 nan 8.270 nan 0.000 0.461 171 G N -1.654 107.117 108.800 -0.049 0.000 2.284 171 G HA2 -0.276 3.685 3.960 0.000 0.000 0.230 171 G HA3 -0.276 3.685 3.960 0.000 0.000 0.230 171 G C 0.330 175.206 174.900 -0.041 0.000 1.021 171 G CA 0.090 45.166 45.100 -0.041 0.000 0.619 171 G HN 1.176 nan 8.290 nan 0.000 0.510 172 A N 0.041 122.837 122.820 -0.040 0.000 2.351 172 A HA 0.741 5.061 4.320 0.000 0.000 0.257 172 A C -0.077 177.474 177.584 -0.055 0.000 1.087 172 A CA 0.323 52.343 52.037 -0.030 0.000 0.798 172 A CB 1.019 20.008 19.000 -0.018 0.000 1.033 172 A HN 1.467 nan 8.150 nan 0.000 0.488 173 L N 3.022 124.226 121.223 -0.031 0.000 2.294 173 L HA 0.524 4.864 4.340 0.000 0.000 0.283 173 L C -2.420 174.443 176.870 -0.011 0.000 1.015 173 L CA -1.869 52.947 54.840 -0.039 0.000 0.831 173 L CB 1.165 43.214 42.059 -0.016 0.000 1.217 173 L HN 0.346 nan 8.230 nan 0.000 0.420 174 P HA 0.221 nan 4.420 nan 0.000 0.269 174 P C -2.465 174.870 177.300 0.057 0.000 1.252 174 P CA -0.758 62.280 63.100 -0.104 0.000 0.780 174 P CB -0.043 31.425 31.700 -0.387 0.000 0.829 175 P HA -0.006 nan 4.420 nan 0.000 0.269 175 P C -0.145 177.322 177.300 0.278 0.000 1.215 175 P CA 0.019 63.239 63.100 0.200 0.000 0.780 175 P CB 0.955 32.759 31.700 0.173 0.000 0.898 176 D N 1.101 121.593 120.400 0.153 0.000 2.400 176 D HA 0.029 4.669 4.640 0.000 0.000 0.238 176 D C 0.621 176.964 176.300 0.072 0.000 1.157 176 D CA 0.061 54.130 54.000 0.115 0.000 0.889 176 D CB 0.693 41.517 40.800 0.040 0.000 1.199 176 D HN 0.295 nan 8.370 nan 0.000 0.436 177 L N 2.105 123.339 121.223 0.018 0.000 2.808 177 L HA 0.049 4.389 4.340 0.000 0.000 0.246 177 L C 2.119 178.905 176.870 -0.140 0.000 1.153 177 L CA -0.234 54.568 54.840 -0.064 0.000 0.956 177 L CB 0.286 42.289 42.059 -0.093 0.000 1.270 177 L HN 0.231 nan 8.230 nan 0.000 0.528 178 S N 0.753 116.368 115.700 -0.141 0.000 2.419 178 S HA -0.035 4.435 4.470 0.000 0.000 0.235 178 S C 1.556 176.037 174.600 -0.198 0.000 1.019 178 S CA 1.236 59.318 58.200 -0.198 0.000 0.982 178 S CB 0.030 63.132 63.200 -0.163 0.000 0.789 178 S HN 0.409 nan 8.310 nan 0.000 0.490 179 L N -0.310 120.828 121.223 -0.142 0.000 3.135 179 L HA 0.368 4.708 4.340 0.000 0.000 0.279 179 L C 1.209 178.018 176.870 -0.102 0.000 1.200 179 L CA -0.084 54.677 54.840 -0.131 0.000 1.016 179 L CB 0.118 42.112 42.059 -0.108 0.000 1.391 179 L HN 0.131 nan 8.230 nan 0.000 0.588 180 I N 0.215 120.733 120.570 -0.087 0.000 2.315 180 I HA -0.267 3.903 4.170 0.000 0.000 0.251 180 I C 2.174 178.268 176.117 -0.039 0.000 1.125 180 I CA 1.588 62.862 61.300 -0.044 0.000 1.392 180 I CB 0.035 38.018 38.000 -0.028 0.000 1.065 180 I HN 0.026 nan 8.210 nan 0.000 0.424 181 V N 0.023 119.888 119.914 -0.081 0.000 2.358 181 V HA -0.250 3.870 4.120 0.000 0.000 0.246 181 V C 2.343 178.389 176.094 -0.080 0.000 1.047 181 V CA 1.775 64.026 62.300 -0.082 0.000 1.035 181 V CB -0.644 31.096 31.823 -0.138 0.000 0.658 181 V HN 0.379 nan 8.190 nan 0.000 0.452 182 K N 0.013 120.355 120.400 -0.096 0.000 2.361 182 K HA 0.184 4.504 4.320 0.000 0.000 0.196 182 K C 1.728 178.260 176.600 -0.113 0.000 1.039 182 K CA 0.831 57.058 56.287 -0.100 0.000 1.001 182 K CB 0.007 32.447 32.500 -0.100 0.000 0.795 182 K HN 0.423 nan 8.250 nan 0.000 0.495 183 A N 1.462 124.224 122.820 -0.097 0.000 2.302 183 A HA 0.081 4.401 4.320 0.000 0.000 0.219 183 A C 0.093 177.604 177.584 -0.121 0.000 1.243 183 A CA 0.109 52.086 52.037 -0.101 0.000 0.856 183 A CB 0.114 19.076 19.000 -0.064 0.000 0.893 183 A HN -0.015 nan 8.150 nan 0.000 0.491 184 R N -0.372 120.045 120.500 -0.138 0.000 2.651 184 R HA 0.298 4.638 4.340 0.000 0.000 0.278 184 R C -1.598 174.583 176.300 -0.198 0.000 1.010 184 R CA -0.648 55.341 56.100 -0.185 0.000 0.896 184 R CB 0.590 30.815 30.300 -0.126 0.000 1.211 184 R HN 0.461 nan 8.270 nan 0.000 0.456 185 H N 0.004 118.956 119.070 -0.196 0.000 2.975 185 H HA 0.292 4.848 4.556 0.000 0.000 0.303 185 H C 1.378 176.629 175.328 -0.128 0.000 1.023 185 H CA 2.082 58.048 56.048 -0.137 0.000 1.473 185 H CB 0.694 30.375 29.762 -0.136 0.000 1.498 185 H HN 0.952 nan 8.280 nan 0.000 0.549 186 G N 1.724 110.565 108.800 0.069 0.000 2.391 186 G HA2 -0.145 3.815 3.960 0.000 0.000 0.204 186 G HA3 -0.145 3.815 3.960 0.000 0.000 0.204 186 G C 0.989 175.950 174.900 0.101 0.000 1.012 186 G CA 0.102 45.263 45.100 0.102 0.000 0.651 186 G HN 1.256 nan 8.290 nan 0.000 0.494 187 G N -0.323 108.516 108.800 0.064 0.000 2.622 187 G HA2 -0.369 3.591 3.960 0.000 0.000 0.307 187 G HA3 -0.369 3.591 3.960 0.000 0.000 0.307 187 G C 1.553 176.448 174.900 -0.008 0.000 1.226 187 G CA 2.074 47.174 45.100 0.000 0.000 0.997 187 G HN 1.452 nan 8.290 nan 0.000 0.551 188 C N 0.253 119.436 119.300 -0.196 0.000 2.413 188 C HA 0.006 4.466 4.460 0.000 0.000 0.276 188 C C 2.620 177.623 174.990 0.021 0.000 1.236 188 C CA 1.698 60.465 59.018 -0.418 0.000 1.735 188 C CB -1.435 25.479 27.740 -1.377 0.000 2.031 188 C HN 0.673 nan 8.230 nan 0.000 0.474 189 D N -0.661 119.863 120.400 0.206 0.000 2.133 189 D HA -0.171 4.469 4.640 0.000 0.000 0.195 189 D C 1.691 178.178 176.300 0.311 0.000 0.997 189 D CA 1.551 55.835 54.000 0.473 0.000 0.840 189 D CB -0.515 40.511 40.800 0.377 0.000 0.947 189 D HN 0.681 nan 8.370 nan 0.000 0.452 190 Y N 1.423 121.785 120.300 0.103 0.000 2.163 190 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 190 Y C 2.138 178.059 175.900 0.035 0.000 1.136 190 Y CA 1.075 59.200 58.100 0.042 0.000 1.147 190 Y CB -0.290 38.191 38.460 0.035 0.000 0.987 190 Y HN -0.157 nan 8.280 nan 0.000 0.509 191 I N 0.030 120.535 120.570 -0.108 0.000 2.099 191 I HA -0.336 3.834 4.170 0.000 0.000 0.239 191 I C 2.450 178.485 176.117 -0.137 0.000 1.066 191 I CA 1.757 62.956 61.300 -0.169 0.000 1.324 191 I CB -1.866 36.131 38.000 -0.005 0.000 1.037 191 I HN 0.332 nan 8.210 nan 0.000 0.401 192 F N 1.845 121.754 119.950 -0.068 0.000 2.126 192 F HA -0.234 4.293 4.527 0.000 0.000 0.299 192 F C 2.705 178.366 175.800 -0.232 0.000 1.096 192 F CA 1.902 59.865 58.000 -0.063 0.000 1.255 192 F CB -0.193 38.863 39.000 0.094 0.000 0.997 192 F HN -0.027 nan 8.300 nan 0.000 0.479 193 S N 0.418 115.994 115.700 -0.207 0.000 2.402 193 S HA -0.138 4.332 4.470 0.000 0.000 0.229 193 S C 1.805 175.946 174.600 -0.766 0.000 1.021 193 S CA 1.151 58.980 58.200 -0.618 0.000 0.974 193 S CB -0.466 62.176 63.200 -0.929 0.000 0.800 193 S HN 0.398 nan 8.310 nan 0.000 0.484 194 L N 1.453 122.302 121.223 -0.623 0.000 2.072 194 L HA 0.161 4.502 4.340 0.000 0.000 0.205 194 L C 1.841 178.491 176.870 -0.367 0.000 1.079 194 L CA 1.466 56.013 54.840 -0.489 0.000 0.752 194 L CB -0.369 41.343 42.059 -0.578 0.000 0.906 194 L HN 0.249 nan 8.230 nan 0.000 0.436 195 L N -0.908 120.135 121.223 -0.300 0.000 2.275 195 L HA -0.097 4.243 4.340 0.000 0.000 0.215 195 L C 1.747 178.501 176.870 -0.193 0.000 1.119 195 L CA 1.492 56.232 54.840 -0.166 0.000 0.790 195 L CB -0.724 41.214 42.059 -0.201 0.000 0.919 195 L HN 0.522 nan 8.230 nan 0.000 0.443 196 T N -5.873 108.463 114.554 -0.363 0.000 3.040 196 T HA 0.154 4.504 4.350 0.000 0.000 0.266 196 T C 1.288 175.921 174.700 -0.111 0.000 1.005 196 T CA 0.352 62.267 62.100 -0.308 0.000 0.906 196 T CB 0.547 69.049 68.868 -0.610 0.000 1.082 196 T HN 0.195 nan 8.240 nan 0.000 0.531 197 G N 0.359 109.109 108.800 -0.083 0.000 3.523 197 G HA2 0.311 4.271 3.960 0.000 0.000 0.270 197 G HA3 0.311 4.271 3.960 0.000 0.000 0.270 197 G C -0.521 174.419 174.900 0.068 0.000 1.134 197 G CA -0.533 44.644 45.100 0.128 0.000 0.825 197 G HN 0.514 nan 8.290 nan 0.000 0.534 198 Y N 1.504 121.836 120.300 0.054 0.000 2.436 198 Y HA 0.315 4.865 4.550 0.000 0.000 0.343 198 Y C -1.602 174.357 175.900 0.099 0.000 1.008 198 Y CA -1.804 56.336 58.100 0.066 0.000 1.241 198 Y CB 1.064 39.525 38.460 0.002 0.000 1.153 198 Y HN 0.098 nan 8.280 nan 0.000 0.521 199 P HA 0.146 nan 4.420 nan 0.000 0.279 199 P C -0.312 177.106 177.300 0.198 0.000 1.282 199 P CA -0.279 62.947 63.100 0.210 0.000 0.788 199 P CB 1.010 32.831 31.700 0.203 0.000 1.139 200 D N -1.664 118.818 120.400 0.136 0.000 2.271 200 D HA 0.042 4.682 4.640 0.000 0.000 0.206 200 D C 0.204 176.562 176.300 0.096 0.000 0.967 200 D CA 1.057 55.126 54.000 0.115 0.000 0.867 200 D CB 0.251 41.102 40.800 0.085 0.000 0.960 200 D HN 0.318 nan 8.370 nan 0.000 0.509 201 E N -0.081 120.166 120.200 0.077 0.000 2.331 201 E HA 0.293 4.643 4.350 0.000 0.000 0.275 201 E C -2.591 173.996 176.600 -0.022 0.000 0.895 201 E CA -2.261 54.162 56.400 0.038 0.000 0.753 201 E CB 1.785 31.492 29.700 0.012 0.000 1.216 201 E HN -0.236 nan 8.360 nan 0.000 0.434 202 P HA 0.232 nan 4.420 nan 0.000 0.272 202 P C -2.387 174.691 177.300 -0.370 0.000 1.223 202 P CA -1.096 61.778 63.100 -0.377 0.000 0.784 202 P CB -0.156 31.414 31.700 -0.216 0.000 0.923 203 P HA 0.016 nan 4.420 nan 0.000 0.268 203 P C -0.147 177.046 177.300 -0.179 0.000 1.208 203 P CA 0.014 62.940 63.100 -0.289 0.000 0.777 203 P CB 0.211 31.738 31.700 -0.289 0.000 0.875 204 A N 1.702 124.459 122.820 -0.104 0.000 2.565 204 A HA 0.362 4.683 4.320 0.000 0.000 0.237 204 A C 1.564 179.116 177.584 -0.052 0.000 1.053 204 A CA 0.820 52.818 52.037 -0.064 0.000 0.755 204 A CB -1.404 17.571 19.000 -0.042 0.000 0.980 204 A HN 0.963 nan 8.150 nan 0.000 0.506 205 G N 0.714 109.492 108.800 -0.036 0.000 2.179 205 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 205 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 205 G C 0.223 175.114 174.900 -0.014 0.000 0.977 205 G CA 0.204 45.292 45.100 -0.020 0.000 0.641 205 G HN 1.506 nan 8.290 nan 0.000 0.533 206 V N 1.686 121.582 119.914 -0.030 0.000 2.408 206 V HA 0.640 4.760 4.120 0.000 0.000 0.267 206 V C 0.897 177.001 176.094 0.017 0.000 1.047 206 V CA -0.051 62.246 62.300 -0.005 0.000 0.937 206 V CB 1.143 32.943 31.823 -0.039 0.000 0.999 206 V HN 1.039 nan 8.190 nan 0.000 0.472 207 A N 6.435 129.276 122.820 0.036 0.000 2.350 207 A HA 0.572 4.892 4.320 0.000 0.000 0.293 207 A C -0.552 177.071 177.584 0.064 0.000 1.231 207 A CA -0.252 51.809 52.037 0.040 0.000 0.883 207 A CB -0.027 18.993 19.000 0.033 0.000 1.133 207 A HN 0.705 nan 8.150 nan 0.000 0.533 208 L N 5.609 126.873 121.223 0.068 0.000 2.255 208 L HA 0.456 4.796 4.340 0.000 0.000 0.289 208 L C -2.183 174.726 176.870 0.066 0.000 1.046 208 L CA -1.828 53.066 54.840 0.089 0.000 0.816 208 L CB 0.902 43.026 42.059 0.107 0.000 1.197 208 L HN 0.406 nan 8.230 nan 0.000 0.427 209 P HA 0.159 nan 4.420 nan 0.000 0.265 209 P C -2.440 174.886 177.300 0.043 0.000 1.222 209 P CA -0.890 62.239 63.100 0.048 0.000 0.767 209 P CB -0.164 31.566 31.700 0.049 0.000 0.801 210 P HA -0.036 nan 4.420 nan 0.000 0.255 210 P C 1.021 178.336 177.300 0.025 0.000 1.151 210 P CA 1.653 64.770 63.100 0.028 0.000 0.767 210 P CB -0.182 31.530 31.700 0.020 0.000 0.736 211 G N 1.442 110.257 108.800 0.026 0.000 2.229 211 G HA2 -0.153 3.807 3.960 0.000 0.000 0.189 211 G HA3 -0.153 3.807 3.960 0.000 0.000 0.189 211 G C 0.367 175.282 174.900 0.024 0.000 1.000 211 G CA -0.229 44.883 45.100 0.019 0.000 0.663 211 G HN 0.551 nan 8.290 nan 0.000 0.493 212 S N 0.626 116.351 115.700 0.040 0.000 2.722 212 S HA 0.789 5.259 4.470 0.000 0.000 0.292 212 S C -0.313 174.331 174.600 0.075 0.000 1.135 212 S CA -0.677 57.555 58.200 0.053 0.000 1.003 212 S CB 1.258 64.501 63.200 0.072 0.000 1.067 212 S HN 0.423 nan 8.310 nan 0.000 0.546 213 N N 0.500 119.258 118.700 0.096 0.000 2.287 213 N HA 0.220 4.960 4.740 0.000 0.000 0.289 213 N C -1.783 173.850 175.510 0.206 0.000 1.066 213 N CA -0.468 52.678 53.050 0.160 0.000 0.841 213 N CB 1.817 40.398 38.487 0.157 0.000 1.599 213 N HN 0.602 nan 8.380 nan 0.000 0.476 214 Y N 1.761 122.151 120.300 0.150 0.000 2.319 214 Y HA 0.285 4.835 4.550 0.000 0.000 0.328 214 Y C -0.259 175.707 175.900 0.110 0.000 1.133 214 Y CA 0.179 58.352 58.100 0.121 0.000 1.265 214 Y CB 0.616 39.130 38.460 0.090 0.000 1.218 214 Y HN 0.462 nan 8.280 nan 0.000 0.508 215 N N 7.935 126.224 118.700 -0.685 0.000 2.572 215 N HA 0.193 4.934 4.740 0.000 0.000 0.287 215 N C -2.528 172.587 175.510 -0.658 0.000 1.136 215 N CA -1.706 51.017 53.050 -0.545 0.000 0.900 215 N CB 2.379 40.502 38.487 -0.606 0.000 1.484 215 N HN 0.360 nan 8.380 nan 0.000 0.526 216 P HA -0.104 nan 4.420 nan 0.000 0.220 216 P C 0.767 177.900 177.300 -0.278 0.000 1.148 216 P CA 1.164 64.047 63.100 -0.362 0.000 0.803 216 P CB 0.180 31.751 31.700 -0.216 0.000 0.782 217 Y N -1.610 118.678 120.300 -0.019 0.000 2.516 217 Y HA 0.076 4.626 4.550 0.000 0.000 0.291 217 Y C 1.465 177.505 175.900 0.233 0.000 1.131 217 Y CA -0.101 58.061 58.100 0.102 0.000 1.281 217 Y CB -0.727 37.767 38.460 0.057 0.000 1.013 217 Y HN -0.140 nan 8.280 nan 0.000 0.554 218 F N 2.891 122.903 119.950 0.104 0.000 2.427 218 F HA 0.354 4.881 4.527 0.000 0.000 0.352 218 F C -2.414 173.406 175.800 0.034 0.000 1.100 218 F CA -3.942 54.123 58.000 0.108 0.000 1.191 218 F CB 0.616 39.619 39.000 0.005 0.000 1.128 218 F HN -0.240 nan 8.300 nan 0.000 0.533 219 P HA 0.188 nan 4.420 nan 0.000 0.263 219 P C 0.381 177.505 177.300 -0.294 0.000 1.195 219 P CA 1.454 64.336 63.100 -0.362 0.000 0.762 219 P CB 0.601 32.056 31.700 -0.409 0.000 0.799 220 G N 3.091 111.836 108.800 -0.093 0.000 2.241 220 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 220 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 220 G C 1.056 176.002 174.900 0.076 0.000 0.998 220 G CA 0.324 45.426 45.100 0.003 0.000 0.621 220 G HN 0.976 nan 8.290 nan 0.000 0.519 221 G N -0.937 107.895 108.800 0.053 0.000 2.302 221 G HA2 -0.093 3.867 3.960 0.000 0.000 0.263 221 G HA3 -0.093 3.867 3.960 0.000 0.000 0.263 221 G C 0.644 175.497 174.900 -0.079 0.000 0.995 221 G CA 1.612 46.629 45.100 -0.138 0.000 0.622 221 G HN 2.184 nan 8.290 nan 0.000 0.538 222 S N 0.424 116.231 115.700 0.178 0.000 2.434 222 S HA 0.689 5.160 4.470 0.000 0.000 0.318 222 S C -0.083 174.591 174.600 0.123 0.000 1.062 222 S CA -0.598 57.696 58.200 0.156 0.000 1.116 222 S CB 0.224 63.521 63.200 0.163 0.000 0.977 222 S HN 0.632 nan 8.310 nan 0.000 0.480 223 I N 4.573 125.071 120.570 -0.120 0.000 2.441 223 I HA 0.540 4.710 4.170 0.000 0.000 0.295 223 I C 0.921 176.931 176.117 -0.178 0.000 0.994 223 I CA -0.688 60.331 61.300 -0.469 0.000 1.144 223 I CB 1.657 39.146 38.000 -0.852 0.000 1.314 223 I HN 0.687 nan 8.210 nan 0.000 0.445 224 A N 7.497 130.222 122.820 -0.158 0.000 2.209 224 A HA 0.040 4.360 4.320 0.000 0.000 0.212 224 A C 0.901 178.459 177.584 -0.043 0.000 1.158 224 A CA 0.457 52.459 52.037 -0.059 0.000 0.742 224 A CB -0.250 18.731 19.000 -0.032 0.000 0.790 224 A HN 0.738 nan 8.150 nan 0.000 0.472 225 M N 0.811 120.381 119.600 -0.051 0.000 2.129 225 M HA 0.600 5.080 4.480 0.000 0.000 0.348 225 M C -0.115 176.176 176.300 -0.014 0.000 1.116 225 M CA -0.476 54.822 55.300 -0.003 0.000 1.022 225 M CB 1.098 33.730 32.600 0.053 0.000 1.599 225 M HN 0.225 nan 8.290 nan 0.000 0.449 226 A N 4.894 127.648 122.820 -0.110 0.000 2.287 226 A HA 0.405 4.726 4.320 0.000 0.000 0.273 226 A C -0.122 177.087 177.584 -0.626 0.000 1.091 226 A CA -0.640 51.231 52.037 -0.277 0.000 0.817 226 A CB 0.415 19.331 19.000 -0.140 0.000 1.069 226 A HN 0.962 nan 8.150 nan 0.000 0.492 227 R N 0.340 120.203 120.500 -1.061 0.000 2.484 227 R HA 0.195 4.535 4.340 0.000 0.000 0.293 227 R C 0.547 176.498 176.300 -0.583 0.000 1.023 227 R CA 0.724 56.137 56.100 -1.144 0.000 1.037 227 R CB 0.274 30.027 30.300 -0.911 0.000 0.951 227 R HN 0.798 nan 8.270 nan 0.000 0.418 228 V N 2.953 122.568 119.914 -0.499 0.000 3.612 228 V HA 0.256 4.377 4.120 0.000 0.000 0.268 228 V C 0.464 176.296 176.094 -0.437 0.000 1.365 228 V CA -0.074 62.040 62.300 -0.311 0.000 1.044 228 V CB 0.134 31.880 31.823 -0.129 0.000 0.820 228 V HN 0.509 nan 8.190 nan 0.000 0.444 229 L N 1.981 122.845 121.223 -0.599 0.000 2.265 229 L HA 0.594 4.934 4.340 0.000 0.000 0.288 229 L C -0.926 175.500 176.870 -0.740 0.000 1.058 229 L CA -0.010 54.546 54.840 -0.474 0.000 0.809 229 L CB 0.873 42.762 42.059 -0.283 0.000 1.179 229 L HN 0.196 nan 8.230 nan 0.000 0.429 230 F N 0.122 120.035 119.950 -0.062 0.000 2.588 230 F HA 0.257 4.784 4.527 0.000 0.000 0.310 230 F C 0.118 175.886 175.800 -0.054 0.000 1.082 230 F CA -1.209 56.759 58.000 -0.052 0.000 0.929 230 F CB 1.575 40.543 39.000 -0.053 0.000 1.254 230 F HN 0.418 nan 8.300 nan 0.000 0.455 231 D N 2.219 122.714 120.400 0.158 0.000 2.583 231 D HA -0.001 4.640 4.640 0.000 0.000 0.232 231 D C -0.072 176.248 176.300 0.034 0.000 1.128 231 D CA 1.192 55.232 54.000 0.066 0.000 0.859 231 D CB 0.140 40.976 40.800 0.061 0.000 1.169 231 D HN 0.488 nan 8.370 nan 0.000 0.481 232 D N 1.133 121.524 120.400 -0.015 0.000 2.882 232 D HA -0.263 4.377 4.640 0.000 0.000 0.229 232 D C 1.280 177.548 176.300 -0.052 0.000 1.167 232 D CA 0.656 54.627 54.000 -0.048 0.000 0.759 232 D CB -0.881 39.904 40.800 -0.025 0.000 1.088 232 D HN 0.661 nan 8.370 nan 0.000 0.425 233 M N -2.366 117.211 119.600 -0.039 0.000 2.557 233 M HA 0.050 4.531 4.480 0.000 0.000 0.259 233 M C 0.275 176.528 176.300 -0.077 0.000 1.086 233 M CA 0.951 56.236 55.300 -0.024 0.000 1.096 233 M CB 0.465 33.087 32.600 0.038 0.000 1.424 233 M HN -0.134 nan 8.290 nan 0.000 0.488 234 V N 1.074 120.896 119.914 -0.153 0.000 2.735 234 V HA 0.328 4.448 4.120 0.000 0.000 0.310 234 V C -0.804 175.140 176.094 -0.250 0.000 1.061 234 V CA -0.786 61.389 62.300 -0.208 0.000 0.913 234 V CB 1.973 33.608 31.823 -0.313 0.000 1.005 234 V HN 0.260 nan 8.190 nan 0.000 0.428 235 E N 3.135 123.246 120.200 -0.149 0.000 2.070 235 E HA 0.320 4.670 4.350 0.000 0.000 0.261 235 E C -1.116 175.490 176.600 0.011 0.000 0.926 235 E CA -0.469 55.885 56.400 -0.077 0.000 0.760 235 E CB 0.499 30.186 29.700 -0.022 0.000 1.133 235 E HN 0.686 nan 8.360 nan 0.000 0.420 236 Y N 2.413 122.721 120.300 0.014 0.000 2.712 236 Y HA -0.123 4.427 4.550 0.000 0.000 0.333 236 Y C 1.771 177.679 175.900 0.014 0.000 1.225 236 Y CA 0.039 58.148 58.100 0.015 0.000 1.499 236 Y CB 0.733 39.201 38.460 0.014 0.000 1.288 236 Y HN 0.677 nan 8.280 nan 0.000 0.575 237 E N 1.830 122.152 120.200 0.203 0.000 2.085 237 E HA -0.273 4.077 4.350 0.000 0.000 0.194 237 E C 1.065 177.705 176.600 0.067 0.000 0.994 237 E CA 1.710 58.171 56.400 0.102 0.000 0.801 237 E CB 0.020 29.764 29.700 0.072 0.000 0.743 237 E HN 0.866 nan 8.360 nan 0.000 0.453 238 D N -1.234 119.194 120.400 0.046 0.000 2.336 238 D HA 0.052 4.692 4.640 0.000 0.000 0.229 238 D C 1.065 177.390 176.300 0.041 0.000 1.061 238 D CA 0.719 54.730 54.000 0.017 0.000 0.875 238 D CB 0.010 40.791 40.800 -0.031 0.000 0.904 238 D HN 0.311 nan 8.370 nan 0.000 0.525 239 G N -0.256 108.597 108.800 0.088 0.000 2.179 239 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 239 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 239 G C 0.288 175.252 174.900 0.106 0.000 1.010 239 G CA 0.437 45.592 45.100 0.091 0.000 0.736 239 G HN 0.446 nan 8.290 nan 0.000 0.513 240 T N 1.921 116.563 114.554 0.146 0.000 2.901 240 T HA 0.425 4.775 4.350 0.000 0.000 0.301 240 T C -1.884 172.958 174.700 0.237 0.000 1.012 240 T CA -0.415 61.775 62.100 0.149 0.000 1.135 240 T CB 1.204 70.108 68.868 0.059 0.000 0.936 240 T HN 0.063 nan 8.240 nan 0.000 0.539 241 P HA 0.132 nan 4.420 nan 0.000 0.256 241 P C -0.504 176.888 177.300 0.152 0.000 1.189 241 P CA -0.079 63.091 63.100 0.116 0.000 0.808 241 P CB -0.013 31.734 31.700 0.079 0.000 0.793 242 A N 3.501 126.372 122.820 0.085 0.000 3.051 242 A HA 0.217 4.537 4.320 0.000 0.000 0.257 242 A C 0.991 178.560 177.584 -0.026 0.000 1.785 242 A CA -0.118 51.889 52.037 -0.049 0.000 1.420 242 A CB -1.161 17.621 19.000 -0.363 0.000 1.063 242 A HN 0.500 nan 8.150 nan 0.000 0.630 243 T N -2.287 112.294 114.554 0.045 0.000 2.788 243 T HA 0.292 4.643 4.350 0.000 0.000 0.287 243 T C 1.648 176.360 174.700 0.020 0.000 1.007 243 T CA 0.221 62.342 62.100 0.034 0.000 1.005 243 T CB 0.658 69.556 68.868 0.051 0.000 1.012 243 T HN 0.747 nan 8.240 nan 0.000 0.530 244 T N -0.800 113.755 114.554 0.002 0.000 2.684 244 T HA -0.211 4.139 4.350 0.000 0.000 0.267 244 T C 2.198 176.871 174.700 -0.046 0.000 1.036 244 T CA 1.739 63.811 62.100 -0.046 0.000 1.148 244 T CB -1.284 67.536 68.868 -0.080 0.000 0.863 244 T HN 0.799 nan 8.240 nan 0.000 0.436 245 S N 1.087 116.782 115.700 -0.009 0.000 2.428 245 S HA -0.111 4.359 4.470 0.000 0.000 0.230 245 S C 2.238 176.942 174.600 0.174 0.000 1.014 245 S CA 1.042 59.272 58.200 0.051 0.000 0.957 245 S CB -0.590 62.688 63.200 0.129 0.000 0.784 245 S HN 0.520 nan 8.310 nan 0.000 0.499 246 Q N 1.465 121.343 119.800 0.131 0.000 2.079 246 Q HA 0.104 4.444 4.340 0.000 0.000 0.200 246 Q C 2.082 178.215 176.000 0.222 0.000 0.974 246 Q CA 1.753 57.657 55.803 0.167 0.000 0.840 246 Q CB -0.583 28.268 28.738 0.189 0.000 0.898 246 Q HN 0.674 nan 8.270 nan 0.000 0.430 247 M N -0.841 118.869 119.600 0.182 0.000 2.175 247 M HA -0.065 4.415 4.480 0.000 0.000 0.264 247 M C 2.127 178.525 176.300 0.164 0.000 1.063 247 M CA 1.372 56.782 55.300 0.185 0.000 1.119 247 M CB -0.318 32.309 32.600 0.045 0.000 1.377 247 M HN 0.331 nan 8.290 nan 0.000 0.415 248 A N 0.307 123.196 122.820 0.116 0.000 1.930 248 A HA -0.165 4.156 4.320 0.000 0.000 0.217 248 A C 2.240 180.068 177.584 0.406 0.000 1.175 248 A CA 1.526 53.638 52.037 0.125 0.000 0.627 248 A CB -0.572 18.294 19.000 -0.224 0.000 0.815 248 A HN 0.342 nan 8.150 nan 0.000 0.443 249 K N -0.233 120.431 120.400 0.439 0.000 2.155 249 K HA -0.152 4.168 4.320 0.000 0.000 0.203 249 K C 0.870 177.665 176.600 0.325 0.000 1.052 249 K CA 1.604 58.096 56.287 0.342 0.000 0.948 249 K CB -0.240 32.289 32.500 0.048 0.000 0.728 249 K HN 0.399 nan 8.250 nan 0.000 0.448 250 D N 0.549 121.097 120.400 0.248 0.000 2.120 250 D HA -0.114 4.526 4.640 0.000 0.000 0.202 250 D C 2.038 178.474 176.300 0.227 0.000 0.972 250 D CA 1.426 55.545 54.000 0.197 0.000 0.837 250 D CB -0.218 40.670 40.800 0.147 0.000 0.989 250 D HN 0.165 nan 8.370 nan 0.000 0.469 251 V N 0.038 120.093 119.914 0.236 0.000 2.261 251 V HA -0.220 3.901 4.120 0.000 0.000 0.246 251 V C 2.328 178.571 176.094 0.249 0.000 1.047 251 V CA 2.018 64.473 62.300 0.259 0.000 1.015 251 V CB -1.642 30.301 31.823 0.200 0.000 0.642 251 V HN 0.038 nan 8.190 nan 0.000 0.446 252 T N 0.535 115.224 114.554 0.224 0.000 2.699 252 T HA -0.214 4.136 4.350 0.000 0.000 0.268 252 T C 1.951 176.666 174.700 0.025 0.000 1.036 252 T CA 2.456 64.637 62.100 0.135 0.000 1.147 252 T CB -0.734 68.293 68.868 0.264 0.000 0.862 252 T HN 0.672 nan 8.240 nan 0.000 0.446 253 T N 1.752 116.394 114.554 0.147 0.000 2.746 253 T HA -0.046 4.304 4.350 0.000 0.000 0.267 253 T C 1.555 176.134 174.700 -0.201 0.000 1.039 253 T CA 1.096 63.188 62.100 -0.013 0.000 1.142 253 T CB -0.508 68.445 68.868 0.142 0.000 0.866 253 T HN 0.421 nan 8.240 nan 0.000 0.444 254 F N 1.742 121.607 119.950 -0.142 0.000 2.171 254 F HA 0.049 4.577 4.527 0.000 0.000 0.300 254 F C 1.823 177.591 175.800 -0.053 0.000 1.090 254 F CA 0.961 58.903 58.000 -0.097 0.000 1.293 254 F CB -0.512 38.496 39.000 0.012 0.000 1.013 254 F HN 0.047 nan 8.300 nan 0.000 0.486 255 L N 0.074 121.159 121.223 -0.229 0.000 2.201 255 L HA -0.196 4.144 4.340 0.000 0.000 0.212 255 L C 2.184 178.844 176.870 -0.350 0.000 1.105 255 L CA 1.589 56.224 54.840 -0.343 0.000 0.775 255 L CB -0.883 41.087 42.059 -0.149 0.000 0.913 255 L HN 0.300 nan 8.230 nan 0.000 0.440 256 N N -0.495 117.998 118.700 -0.345 0.000 2.188 256 N HA -0.253 4.487 4.740 0.000 0.000 0.184 256 N C 1.859 177.174 175.510 -0.325 0.000 1.018 256 N CA 1.053 53.906 53.050 -0.327 0.000 0.858 256 N CB -0.140 38.110 38.487 -0.395 0.000 0.989 256 N HN 0.345 nan 8.380 nan 0.000 0.426 257 W N 0.941 121.807 121.300 -0.724 0.000 2.388 257 W HA -0.105 4.555 4.660 0.000 0.000 0.294 257 W C 2.010 178.301 176.519 -0.381 0.000 1.212 257 W CA 0.635 57.619 57.345 -0.601 0.000 1.271 257 W CB -0.613 28.360 29.460 -0.812 0.000 1.126 257 W HN 0.076 nan 8.180 nan 0.000 0.535 258 C N 0.694 119.594 119.300 -0.667 0.000 2.425 258 C HA -0.092 4.368 4.460 0.000 0.000 0.277 258 C C 2.995 177.625 174.990 -0.601 0.000 1.280 258 C CA 1.736 60.280 59.018 -0.789 0.000 1.744 258 C CB -1.710 25.645 27.740 -0.641 0.000 1.989 258 C HN 0.502 nan 8.230 nan 0.000 0.491 259 A N -0.340 122.219 122.820 -0.435 0.000 2.030 259 A HA 0.037 4.358 4.320 0.000 0.000 0.215 259 A C 1.003 178.434 177.584 -0.256 0.000 1.164 259 A CA 0.776 52.635 52.037 -0.296 0.000 0.697 259 A CB -0.104 18.767 19.000 -0.216 0.000 0.827 259 A HN 0.722 nan 8.150 nan 0.000 0.457 260 E N -0.195 119.851 120.200 -0.258 0.000 3.666 260 E HA 0.123 4.473 4.350 0.000 0.000 0.230 260 E C -2.302 174.213 176.600 -0.143 0.000 1.235 260 E CA -1.525 54.794 56.400 -0.135 0.000 1.096 260 E CB 1.037 30.745 29.700 0.012 0.000 1.287 260 E HN 0.340 nan 8.360 nan 0.000 0.406 261 P HA -0.191 nan 4.420 nan 0.000 0.234 261 P C 1.041 178.344 177.300 0.005 0.000 1.167 261 P CA 1.057 63.878 63.100 -0.464 0.000 0.763 261 P CB 0.386 31.665 31.700 -0.702 0.000 0.835 262 E N -0.303 119.899 120.200 0.002 0.000 2.442 262 E HA -0.173 4.177 4.350 0.000 0.000 0.195 262 E C 1.785 178.429 176.600 0.073 0.000 1.030 262 E CA 0.205 56.632 56.400 0.044 0.000 0.869 262 E CB -1.338 28.358 29.700 -0.007 0.000 0.857 262 E HN 0.334 nan 8.360 nan 0.000 0.505 263 H N 2.301 121.360 119.070 -0.018 0.000 2.315 263 H HA -0.238 4.318 4.556 0.000 0.000 0.284 263 H C 0.882 176.139 175.328 -0.119 0.000 1.102 263 H CA 2.923 58.887 56.048 -0.140 0.000 1.159 263 H CB -0.089 29.433 29.762 -0.400 0.000 1.382 263 H HN 0.170 nan 8.280 nan 0.000 0.542 264 D N -0.003 120.443 120.400 0.077 0.000 2.106 264 D HA -0.160 4.480 4.640 0.000 0.000 0.191 264 D C 2.320 178.619 176.300 -0.002 0.000 0.997 264 D CA 1.683 55.721 54.000 0.062 0.000 0.834 264 D CB -0.561 40.395 40.800 0.260 0.000 0.956 264 D HN 0.461 nan 8.370 nan 0.000 0.448 265 E N 0.721 120.946 120.200 0.042 0.000 2.077 265 E HA -0.162 4.188 4.350 0.000 0.000 0.193 265 E C 2.028 178.613 176.600 -0.025 0.000 0.989 265 E CA 1.102 57.514 56.400 0.021 0.000 0.800 265 E CB -0.110 29.617 29.700 0.045 0.000 0.746 265 E HN 0.208 nan 8.360 nan 0.000 0.452 266 R N 0.479 120.945 120.500 -0.057 0.000 2.083 266 R HA -0.149 4.191 4.340 0.000 0.000 0.237 266 R C 2.119 178.356 176.300 -0.106 0.000 1.137 266 R CA 1.954 58.005 56.100 -0.081 0.000 0.951 266 R CB -0.137 30.101 30.300 -0.103 0.000 0.851 266 R HN 0.046 nan 8.270 nan 0.000 0.434 267 K N -0.132 120.163 120.400 -0.176 0.000 2.148 267 K HA -0.148 4.173 4.320 0.000 0.000 0.204 267 K C 2.315 178.882 176.600 -0.055 0.000 1.050 267 K CA 1.207 57.398 56.287 -0.159 0.000 0.942 267 K CB -0.132 32.206 32.500 -0.270 0.000 0.724 267 K HN 0.218 nan 8.250 nan 0.000 0.446 268 R N 1.172 121.652 120.500 -0.034 0.000 2.062 268 R HA -0.033 4.307 4.340 0.000 0.000 0.229 268 R C 2.205 178.508 176.300 0.006 0.000 1.128 268 R CA 0.899 57.003 56.100 0.006 0.000 0.960 268 R CB -0.128 30.179 30.300 0.011 0.000 0.855 268 R HN 0.129 nan 8.270 nan 0.000 0.432 269 L N -0.251 120.968 121.223 -0.007 0.000 2.131 269 L HA -0.065 4.275 4.340 0.000 0.000 0.210 269 L C 2.494 179.362 176.870 -0.004 0.000 1.092 269 L CA 1.205 56.042 54.840 -0.004 0.000 0.759 269 L CB -0.678 41.375 42.059 -0.009 0.000 0.903 269 L HN 0.435 nan 8.230 nan 0.000 0.435 270 G N 0.316 109.107 108.800 -0.015 0.000 2.418 270 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 270 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 270 G C 1.563 176.474 174.900 0.018 0.000 1.158 270 G CA 0.539 45.631 45.100 -0.013 0.000 0.771 270 G HN 0.192 nan 8.290 nan 0.000 0.545 271 L N 0.807 122.058 121.223 0.046 0.000 2.017 271 L HA 0.024 4.365 4.340 0.000 0.000 0.208 271 L C 2.778 179.680 176.870 0.053 0.000 1.073 271 L CA 1.990 56.883 54.840 0.088 0.000 0.745 271 L CB -0.594 41.533 42.059 0.113 0.000 0.894 271 L HN 0.189 nan 8.230 nan 0.000 0.432 272 K N -1.375 119.044 120.400 0.032 0.000 2.002 272 K HA -0.138 4.183 4.320 0.000 0.000 0.209 272 K C 1.875 178.487 176.600 0.020 0.000 1.048 272 K CA 1.976 58.275 56.287 0.021 0.000 0.930 272 K CB -0.697 31.810 32.500 0.013 0.000 0.714 272 K HN 0.363 nan 8.250 nan 0.000 0.438 273 T N 1.354 115.917 114.554 0.016 0.000 2.684 273 T HA -0.129 4.222 4.350 0.000 0.000 0.267 273 T C 2.105 176.815 174.700 0.017 0.000 1.036 273 T CA 1.435 63.542 62.100 0.012 0.000 1.148 273 T CB -0.287 68.583 68.868 0.003 0.000 0.863 273 T HN -0.041 nan 8.240 nan 0.000 0.436 274 V N 1.002 120.929 119.914 0.022 0.000 2.427 274 V HA -0.068 4.052 4.120 0.000 0.000 0.248 274 V C 2.365 178.483 176.094 0.040 0.000 1.051 274 V CA 1.190 63.506 62.300 0.027 0.000 1.048 274 V CB -0.558 31.284 31.823 0.030 0.000 0.666 274 V HN 0.474 nan 8.190 nan 0.000 0.456 275 I N -0.280 120.316 120.570 0.043 0.000 2.202 275 I HA -0.248 3.923 4.170 0.000 0.000 0.242 275 I C 2.352 178.491 176.117 0.037 0.000 1.091 275 I CA 1.902 63.227 61.300 0.042 0.000 1.368 275 I CB -0.234 37.785 38.000 0.031 0.000 1.058 275 I HN 0.290 nan 8.210 nan 0.000 0.410 276 I N 0.792 121.380 120.570 0.031 0.000 2.179 276 I HA -0.304 3.866 4.170 0.000 0.000 0.242 276 I C 2.401 178.544 176.117 0.043 0.000 1.088 276 I CA 1.684 63.002 61.300 0.030 0.000 1.357 276 I CB 0.065 38.079 38.000 0.022 0.000 1.051 276 I HN 0.146 nan 8.210 nan 0.000 0.409 277 L N 0.199 121.447 121.223 0.043 0.000 2.046 277 L HA -0.196 4.145 4.340 0.000 0.000 0.208 277 L C 2.679 179.606 176.870 0.095 0.000 1.077 277 L CA 1.376 56.249 54.840 0.055 0.000 0.747 277 L CB -0.580 41.495 42.059 0.027 0.000 0.896 277 L HN 0.217 nan 8.230 nan 0.000 0.432 278 S N -0.558 115.195 115.700 0.088 0.000 2.370 278 S HA -0.190 4.281 4.470 0.000 0.000 0.226 278 S C 2.188 176.880 174.600 0.153 0.000 1.033 278 S CA 1.655 59.937 58.200 0.138 0.000 1.011 278 S CB -0.163 63.097 63.200 0.101 0.000 0.852 278 S HN 0.396 nan 8.310 nan 0.000 0.457 279 S N 1.614 117.369 115.700 0.092 0.000 2.348 279 S HA -0.010 4.460 4.470 0.000 0.000 0.221 279 S C 1.787 176.430 174.600 0.072 0.000 1.033 279 S CA 0.754 58.991 58.200 0.062 0.000 1.010 279 S CB -0.470 62.750 63.200 0.033 0.000 0.891 279 S HN 0.201 nan 8.310 nan 0.000 0.442 280 L N 0.810 122.085 121.223 0.086 0.000 2.013 280 L HA -0.127 4.213 4.340 0.000 0.000 0.212 280 L C 2.154 179.106 176.870 0.136 0.000 1.073 280 L CA 1.807 56.702 54.840 0.093 0.000 0.753 280 L CB -1.574 40.539 42.059 0.090 0.000 0.890 280 L HN 0.374 nan 8.230 nan 0.000 0.432 281 Y N 0.018 120.338 120.300 0.033 0.000 2.097 281 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 281 Y C 2.466 178.396 175.900 0.050 0.000 1.152 281 Y CA 1.627 59.750 58.100 0.037 0.000 1.136 281 Y CB -0.476 38.001 38.460 0.028 0.000 0.975 281 Y HN 0.116 nan 8.280 nan 0.000 0.498 282 L N -0.911 120.255 121.223 -0.095 0.000 2.046 282 L HA -0.239 4.101 4.340 0.000 0.000 0.208 282 L C 2.433 179.271 176.870 -0.053 0.000 1.077 282 L CA 0.634 55.376 54.840 -0.164 0.000 0.747 282 L CB -0.731 41.302 42.059 -0.043 0.000 0.896 282 L HN 0.263 nan 8.230 nan 0.000 0.432 283 L N 0.102 121.327 121.223 0.004 0.000 2.046 283 L HA -0.186 4.155 4.340 0.000 0.000 0.208 283 L C 2.971 179.900 176.870 0.099 0.000 1.077 283 L CA 2.343 57.211 54.840 0.047 0.000 0.747 283 L CB -1.414 40.662 42.059 0.028 0.000 0.896 283 L HN 0.446 nan 8.230 nan 0.000 0.432 284 S N -0.650 115.088 115.700 0.063 0.000 2.382 284 S HA -0.151 4.319 4.470 0.000 0.000 0.228 284 S C 2.067 176.702 174.600 0.059 0.000 1.027 284 S CA 0.923 59.171 58.200 0.080 0.000 0.991 284 S CB -0.586 62.668 63.200 0.089 0.000 0.823 284 S HN 0.389 nan 8.310 nan 0.000 0.469 285 I N -0.381 120.172 120.570 -0.029 0.000 2.179 285 I HA -0.124 4.046 4.170 0.000 0.000 0.242 285 I C 2.443 178.578 176.117 0.031 0.000 1.088 285 I CA 1.657 62.919 61.300 -0.063 0.000 1.357 285 I CB -0.364 37.524 38.000 -0.187 0.000 1.051 285 I HN 0.407 nan 8.210 nan 0.000 0.409 286 W N 0.907 122.176 121.300 -0.053 0.000 2.363 286 W HA -0.186 4.474 4.660 0.000 0.000 0.296 286 W C 2.392 178.944 176.519 0.055 0.000 1.212 286 W CA 1.413 58.755 57.345 -0.006 0.000 1.260 286 W CB -0.119 29.327 29.460 -0.024 0.000 1.131 286 W HN -0.165 nan 8.180 nan 0.000 0.530 287 V N 1.138 121.272 119.914 0.367 0.000 2.358 287 V HA -0.329 3.791 4.120 0.000 0.000 0.246 287 V C 2.275 178.498 176.094 0.215 0.000 1.047 287 V CA 2.350 64.839 62.300 0.316 0.000 1.035 287 V CB -1.135 30.837 31.823 0.249 0.000 0.658 287 V HN 0.229 nan 8.190 nan 0.000 0.452 288 K N 0.968 121.458 120.400 0.149 0.000 2.097 288 K HA -0.201 4.120 4.320 0.000 0.000 0.206 288 K C 2.012 178.704 176.600 0.153 0.000 1.049 288 K CA 1.773 58.163 56.287 0.172 0.000 0.933 288 K CB -0.319 32.218 32.500 0.063 0.000 0.717 288 K HN 0.357 nan 8.250 nan 0.000 0.442 289 K N -0.488 119.897 120.400 -0.024 0.000 2.097 289 K HA -0.108 4.212 4.320 0.000 0.000 0.205 289 K C 1.996 178.549 176.600 -0.078 0.000 1.050 289 K CA 1.507 57.730 56.287 -0.106 0.000 0.938 289 K CB -0.274 32.056 32.500 -0.284 0.000 0.718 289 K HN 0.192 nan 8.250 nan 0.000 0.442 290 F N 2.295 122.080 119.950 -0.275 0.000 2.084 290 F HA -0.169 4.359 4.527 0.000 0.000 0.296 290 F C 1.843 177.617 175.800 -0.043 0.000 1.111 290 F CA 1.471 59.340 58.000 -0.219 0.000 1.224 290 F CB 0.124 39.005 39.000 -0.199 0.000 0.991 290 F HN -0.184 nan 8.300 nan 0.000 0.471 291 K N -1.112 119.337 120.400 0.081 0.000 2.280 291 K HA -0.202 4.118 4.320 0.000 0.000 0.202 291 K C 1.520 178.056 176.600 -0.106 0.000 1.047 291 K CA 1.589 57.860 56.287 -0.026 0.000 0.942 291 K CB -0.369 32.196 32.500 0.109 0.000 0.739 291 K HN 0.390 nan 8.250 nan 0.000 0.457 292 W N 0.275 121.492 121.300 -0.139 0.000 2.996 292 W HA 0.197 4.857 4.660 0.000 0.000 0.270 292 W C 2.111 178.541 176.519 -0.147 0.000 1.280 292 W CA 0.231 57.506 57.345 -0.118 0.000 1.549 292 W CB 0.002 29.413 29.460 -0.081 0.000 1.079 292 W HN 0.020 nan 8.180 nan 0.000 0.629 293 A N 0.530 123.342 122.820 -0.013 0.000 1.958 293 A HA -0.210 4.111 4.320 0.000 0.000 0.221 293 A C 2.264 179.796 177.584 -0.087 0.000 1.178 293 A CA 2.247 54.236 52.037 -0.079 0.000 0.642 293 A CB -1.365 17.528 19.000 -0.179 0.000 0.816 293 A HN 0.316 nan 8.150 nan 0.000 0.453 294 G N -0.552 108.164 108.800 -0.140 0.000 2.408 294 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 294 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 294 G C 1.345 176.190 174.900 -0.092 0.000 1.150 294 G CA 1.048 46.069 45.100 -0.132 0.000 0.776 294 G HN 0.397 nan 8.290 nan 0.000 0.542 295 I N 0.584 121.115 120.570 -0.065 0.000 2.333 295 I HA 0.014 4.184 4.170 0.000 0.000 0.246 295 I C 2.495 178.665 176.117 0.088 0.000 1.106 295 I CA 0.780 62.078 61.300 -0.005 0.000 1.411 295 I CB -0.694 37.280 38.000 -0.042 0.000 1.082 295 I HN 0.057 nan 8.210 nan 0.000 0.420 296 K N 0.792 121.269 120.400 0.129 0.000 2.063 296 K HA -0.133 4.187 4.320 0.000 0.000 0.208 296 K C 1.873 178.502 176.600 0.049 0.000 1.048 296 K CA 1.984 58.337 56.287 0.109 0.000 0.928 296 K CB -0.727 31.825 32.500 0.086 0.000 0.713 296 K HN 0.479 nan 8.250 nan 0.000 0.442 297 T N -1.638 112.921 114.554 0.008 0.000 3.107 297 T HA 0.078 4.428 4.350 0.000 0.000 0.249 297 T C 0.852 175.528 174.700 -0.040 0.000 1.096 297 T CA -0.323 61.768 62.100 -0.014 0.000 1.012 297 T CB 0.075 68.925 68.868 -0.030 0.000 0.977 297 T HN 0.028 nan 8.240 nan 0.000 0.527 298 R N 1.396 121.863 120.500 -0.055 0.000 2.583 298 R HA 0.189 4.529 4.340 0.000 0.000 0.274 298 R C -0.695 175.497 176.300 -0.179 0.000 0.998 298 R CA 0.323 56.329 56.100 -0.156 0.000 1.081 298 R CB 0.274 30.474 30.300 -0.167 0.000 0.940 298 R HN 0.102 nan 8.270 nan 0.000 0.413 299 K N 3.264 123.493 120.400 -0.285 0.000 2.270 299 K HA 0.380 4.701 4.320 0.000 0.000 0.255 299 K C -1.401 174.982 176.600 -0.361 0.000 0.936 299 K CA -0.217 55.955 56.287 -0.192 0.000 0.809 299 K CB 1.228 33.671 32.500 -0.094 0.000 1.131 299 K HN 0.317 nan 8.250 nan 0.000 0.427 300 F N 2.014 121.974 119.950 0.017 0.000 2.507 300 F HA 0.508 5.035 4.527 0.000 0.000 0.325 300 F C -0.368 175.461 175.800 0.048 0.000 1.116 300 F CA -1.036 56.980 58.000 0.028 0.000 0.930 300 F CB 1.833 40.844 39.000 0.020 0.000 1.146 300 F HN 0.164 nan 8.300 nan 0.000 0.447 301 V N 0.945 121.010 119.914 0.251 0.000 2.735 301 V HA 0.666 4.787 4.120 0.000 0.000 0.310 301 V C -1.769 174.489 176.094 0.274 0.000 1.061 301 V CA -0.907 61.514 62.300 0.201 0.000 0.913 301 V CB 2.023 33.912 31.823 0.111 0.000 1.005 301 V HN 0.605 nan 8.190 nan 0.000 0.428 302 F N 4.107 124.093 119.950 0.059 0.000 2.467 302 F HA 0.671 5.198 4.527 0.000 0.000 0.336 302 F C -0.263 175.553 175.800 0.027 0.000 1.123 302 F CA -0.990 57.035 58.000 0.041 0.000 0.964 302 F CB 1.867 40.884 39.000 0.028 0.000 1.136 302 F HN 0.667 nan 8.300 nan 0.000 0.447 303 N N 7.313 125.687 118.700 -0.543 0.000 2.569 303 N HA 0.270 5.010 4.740 0.000 0.000 0.254 303 N C -2.771 172.257 175.510 -0.803 0.000 1.004 303 N CA -1.308 51.430 53.050 -0.520 0.000 0.904 303 N CB 1.648 40.000 38.487 -0.226 0.000 1.165 303 N HN 0.302 nan 8.380 nan 0.000 0.513 304 P HA 0.039 nan 4.420 nan 0.000 0.255 304 P C -2.267 174.854 177.300 -0.298 0.000 1.161 304 P CA -0.243 62.474 63.100 -0.637 0.000 0.768 304 P CB -0.116 31.396 31.700 -0.313 0.000 0.746 305 P HA 0.068 nan 4.420 nan 0.000 0.271 305 P C -0.365 176.904 177.300 -0.053 0.000 1.216 305 P CA -0.259 62.792 63.100 -0.082 0.000 0.776 305 P CB 0.448 32.138 31.700 -0.016 0.000 0.881 306 K N 3.495 123.869 120.400 -0.043 0.000 2.298 306 K HA 0.424 4.744 4.320 0.000 0.000 0.280 306 K C -1.574 175.018 176.600 -0.014 0.000 1.032 306 K CA -1.343 54.927 56.287 -0.029 0.000 0.958 306 K CB -0.530 31.953 32.500 -0.028 0.000 0.978 306 K HN 0.360 nan 8.250 nan 0.000 0.472 307 P HA 0.000 nan 4.420 nan 0.000 0.216 307 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 307 P CB 0.000 31.701 31.700 0.002 0.000 0.726