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 1xm2_1_B DATA FIRST_RESID 8 DATA SEQUENCE APVEVTYKNX RFLITHNPTN ATLNKFIEEL KKYGVTTIVR VCEATYDTTL DATA SEQUENCE VEKEGIHVLD WPFDDGAPPS NQIVDDWLSL VKIKFREEPG CCIAVHSVAG DATA SEQUENCE LGRAPVLVAL ALIEGGXKYE DAVQFIRQKR RGAFNSKQLL YLEKYRPK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.631 177.584 0.078 0.000 1.274 8 A CA 0.000 52.122 52.037 0.142 0.000 0.836 8 A CB 0.000 19.175 19.000 0.292 0.000 0.831 9 P HA 0.471 nan 4.420 nan 0.000 0.282 9 P C -0.556 176.669 177.300 -0.124 0.000 1.262 9 P CA 0.160 63.205 63.100 -0.093 0.000 0.773 9 P CB 1.671 33.256 31.700 -0.191 0.000 0.879 10 V N 3.925 123.758 119.914 -0.136 0.000 2.370 10 V HA 0.255 4.375 4.120 0.001 0.000 0.279 10 V C 0.529 176.564 176.094 -0.098 0.000 1.029 10 V CA -0.302 61.938 62.300 -0.100 0.000 0.870 10 V CB 1.098 32.866 31.823 -0.093 0.000 0.984 10 V HN 0.607 nan 8.190 nan 0.000 0.451 11 E N 3.474 123.635 120.200 -0.066 0.000 2.187 11 E HA 0.687 5.038 4.350 0.001 0.000 0.268 11 E C -1.719 174.911 176.600 0.049 0.000 0.896 11 E CA -0.480 55.910 56.400 -0.016 0.000 0.766 11 E CB 2.212 31.902 29.700 -0.015 0.000 1.142 11 E HN 0.463 nan 8.360 nan 0.000 0.408 12 V N 3.409 123.412 119.914 0.148 0.000 2.525 12 V HA 0.381 4.501 4.120 0.001 0.000 0.299 12 V C -0.471 175.808 176.094 0.309 0.000 1.034 12 V CA -0.620 61.805 62.300 0.208 0.000 0.863 12 V CB 2.068 34.060 31.823 0.282 0.000 0.999 12 V HN 0.723 nan 8.190 nan 0.000 0.423 13 T N 4.205 118.940 114.554 0.302 0.000 2.885 13 T HA 0.798 5.149 4.350 0.001 0.000 0.285 13 T C -1.289 173.697 174.700 0.477 0.000 1.019 13 T CA -0.583 61.687 62.100 0.283 0.000 1.010 13 T CB 1.440 70.409 68.868 0.169 0.000 1.022 13 T HN 0.816 nan 8.240 nan 0.000 0.466 14 Y N 1.893 122.258 120.300 0.110 0.000 2.026 14 Y HA 0.103 4.653 4.550 0.000 0.000 0.313 14 Y C -0.058 175.808 175.900 -0.057 0.000 1.343 14 Y CA -0.754 57.369 58.100 0.037 0.000 1.671 14 Y CB 0.166 38.625 38.460 -0.002 0.000 1.238 14 Y HN 0.663 nan 8.280 nan 0.000 0.397 15 K N 3.234 123.362 120.400 -0.454 0.000 2.380 15 K HA 0.260 4.580 4.320 0.001 0.000 0.200 15 K C 0.138 176.571 176.600 -0.278 0.000 1.201 15 K CA 0.561 56.563 56.287 -0.475 0.000 0.916 15 K CB 0.602 32.694 32.500 -0.680 0.000 1.187 15 K HN 0.614 nan 8.250 nan 0.000 0.498 19 F N 3.996 124.083 119.950 0.227 0.000 2.532 19 F HA 0.558 5.086 4.527 0.001 0.000 0.321 19 F C -0.581 175.292 175.800 0.122 0.000 1.089 19 F CA -1.090 57.057 58.000 0.245 0.000 0.926 19 F CB 1.860 41.038 39.000 0.297 0.000 1.168 19 F HN 0.241 nan 8.300 nan 0.000 0.459 20 L N 4.443 125.822 121.223 0.259 0.000 2.316 20 L HA 0.581 4.921 4.340 0.001 0.000 0.280 20 L C -0.899 176.024 176.870 0.089 0.000 1.006 20 L CA -0.464 54.412 54.840 0.060 0.000 0.836 20 L CB 0.637 42.655 42.059 -0.068 0.000 1.221 20 L HN 0.460 nan 8.230 nan 0.000 0.418 21 I N 4.723 125.316 120.570 0.039 0.000 2.325 21 I HA 0.428 4.598 4.170 0.001 0.000 0.291 21 I C 0.428 176.518 176.117 -0.044 0.000 1.019 21 I CA -0.167 61.140 61.300 0.011 0.000 1.302 21 I CB 1.286 39.265 38.000 -0.035 0.000 1.401 21 I HN 0.704 nan 8.210 nan 0.000 0.485 22 T N 1.739 116.308 114.554 0.024 0.000 2.907 22 T HA 0.474 4.824 4.350 0.001 0.000 0.290 22 T C -0.037 174.683 174.700 0.032 0.000 1.066 22 T CA -0.854 61.272 62.100 0.043 0.000 1.012 22 T CB 1.687 70.707 68.868 0.255 0.000 1.184 22 T HN 0.337 nan 8.240 nan 0.000 0.522 23 H N 0.769 119.920 119.070 0.135 0.000 2.408 23 H HA 0.364 4.920 4.556 0.001 0.000 0.352 23 H C 0.305 175.662 175.328 0.048 0.000 1.607 23 H CA -0.299 55.784 56.048 0.059 0.000 1.445 23 H CB 0.502 30.265 29.762 0.001 0.000 1.664 23 H HN 0.540 nan 8.280 nan 0.000 0.605 24 N N 2.017 120.814 118.700 0.162 0.000 2.444 24 N HA 0.158 4.898 4.740 0.001 0.000 0.271 24 N C -2.317 173.062 175.510 -0.219 0.000 1.069 24 N CA -1.114 51.970 53.050 0.055 0.000 0.965 24 N CB 0.783 39.307 38.487 0.062 0.000 1.092 24 N HN 0.368 nan 8.380 nan 0.000 0.476 25 P HA 0.476 nan 4.420 nan 0.000 0.288 25 P C -0.916 176.220 177.300 -0.273 0.000 1.297 25 P CA -0.338 62.380 63.100 -0.638 0.000 0.864 25 P CB 1.498 32.339 31.700 -1.433 0.000 1.237 26 T N -3.733 110.696 114.554 -0.207 0.000 2.838 26 T HA 0.333 4.684 4.350 0.001 0.000 0.292 26 T C 0.999 175.687 174.700 -0.019 0.000 1.113 26 T CA -0.807 61.276 62.100 -0.027 0.000 1.008 26 T CB 0.585 69.438 68.868 -0.024 0.000 1.259 26 T HN 0.262 nan 8.240 nan 0.000 0.520 27 N N 0.342 119.074 118.700 0.054 0.000 2.289 27 N HA -0.062 4.678 4.740 0.001 0.000 0.184 27 N C 1.660 177.174 175.510 0.007 0.000 1.016 27 N CA 1.140 54.219 53.050 0.049 0.000 0.872 27 N CB -0.227 38.295 38.487 0.058 0.000 0.973 27 N HN 0.796 nan 8.380 nan 0.000 0.433 28 A N 0.283 123.100 122.820 -0.006 0.000 2.302 28 A HA 0.135 4.455 4.320 0.001 0.000 0.219 28 A C 0.910 178.478 177.584 -0.027 0.000 1.243 28 A CA 0.433 52.462 52.037 -0.013 0.000 0.856 28 A CB 0.039 19.032 19.000 -0.012 0.000 0.893 28 A HN 0.226 nan 8.150 nan 0.000 0.491 29 T N -1.974 112.553 114.554 -0.046 0.000 3.328 29 T HA 0.147 4.498 4.350 0.001 0.000 0.297 29 T C 1.137 175.806 174.700 -0.051 0.000 0.882 29 T CA -0.280 61.790 62.100 -0.050 0.000 0.906 29 T CB -0.388 68.434 68.868 -0.076 0.000 1.210 29 T HN 0.210 nan 8.240 nan 0.000 0.631 30 L N 1.574 122.756 121.223 -0.069 0.000 2.191 30 L HA -0.082 4.258 4.340 0.001 0.000 0.212 30 L C 2.188 179.077 176.870 0.032 0.000 1.103 30 L CA 1.144 55.951 54.840 -0.055 0.000 0.769 30 L CB -0.276 41.737 42.059 -0.076 0.000 0.908 30 L HN 0.311 nan 8.230 nan 0.000 0.438 31 N N 0.217 118.926 118.700 0.015 0.000 2.058 31 N HA -0.277 4.463 4.740 0.001 0.000 0.191 31 N C 1.736 177.261 175.510 0.026 0.000 1.037 31 N CA 1.508 54.567 53.050 0.015 0.000 0.848 31 N CB -0.221 38.270 38.487 0.006 0.000 1.021 31 N HN 0.356 nan 8.380 nan 0.000 0.422 32 K N 0.252 120.675 120.400 0.039 0.000 2.097 32 K HA -0.119 4.201 4.320 0.001 0.000 0.206 32 K C 2.018 178.670 176.600 0.086 0.000 1.049 32 K CA 0.737 57.053 56.287 0.049 0.000 0.933 32 K CB -0.195 32.332 32.500 0.046 0.000 0.717 32 K HN 0.013 nan 8.250 nan 0.000 0.442 33 F N 1.689 121.590 119.950 -0.081 0.000 2.146 33 F HA -0.093 4.434 4.527 0.001 0.000 0.298 33 F C 1.713 177.457 175.800 -0.093 0.000 1.096 33 F CA 1.217 59.154 58.000 -0.106 0.000 1.275 33 F CB -0.056 38.825 39.000 -0.198 0.000 1.008 33 F HN -0.039 nan 8.300 nan 0.000 0.480 34 I N -0.241 120.277 120.570 -0.087 0.000 2.286 34 I HA -0.233 3.937 4.170 0.001 0.000 0.245 34 I C 2.365 178.400 176.117 -0.136 0.000 1.104 34 I CA 1.278 62.476 61.300 -0.170 0.000 1.397 34 I CB -0.618 37.341 38.000 -0.070 0.000 1.072 34 I HN 0.152 nan 8.210 nan 0.000 0.417 35 E N 0.736 120.894 120.200 -0.070 0.000 2.070 35 E HA -0.256 4.095 4.350 0.001 0.000 0.197 35 E C 2.137 178.706 176.600 -0.052 0.000 1.004 35 E CA 1.317 57.687 56.400 -0.050 0.000 0.805 35 E CB 0.061 29.747 29.700 -0.023 0.000 0.744 35 E HN 0.362 nan 8.360 nan 0.000 0.451 36 E N 0.441 120.613 120.200 -0.047 0.000 2.077 36 E HA -0.166 4.185 4.350 0.001 0.000 0.193 36 E C 2.316 178.939 176.600 0.039 0.000 0.989 36 E CA 0.634 57.047 56.400 0.022 0.000 0.800 36 E CB -0.253 29.478 29.700 0.051 0.000 0.746 36 E HN 0.319 nan 8.360 nan 0.000 0.452 37 L N 0.805 121.936 121.223 -0.153 0.000 1.989 37 L HA -0.234 4.106 4.340 0.001 0.000 0.211 37 L C 2.463 179.308 176.870 -0.041 0.000 1.071 37 L CA 1.528 56.277 54.840 -0.151 0.000 0.749 37 L CB -0.451 41.410 42.059 -0.329 0.000 0.890 37 L HN 0.085 nan 8.230 nan 0.000 0.431 38 K N -0.318 120.040 120.400 -0.071 0.000 2.103 38 K HA -0.183 4.138 4.320 0.001 0.000 0.207 38 K C 2.171 178.746 176.600 -0.041 0.000 1.048 38 K CA 1.017 57.273 56.287 -0.051 0.000 0.930 38 K CB -0.136 32.328 32.500 -0.059 0.000 0.716 38 K HN 0.147 nan 8.250 nan 0.000 0.444 39 K N 0.431 120.799 120.400 -0.054 0.000 2.057 39 K HA -0.122 4.198 4.320 0.001 0.000 0.207 39 K C 1.748 178.231 176.600 -0.194 0.000 1.049 39 K CA 1.507 57.709 56.287 -0.141 0.000 0.931 39 K CB -0.220 32.156 32.500 -0.207 0.000 0.714 39 K HN 0.285 nan 8.250 nan 0.000 0.440 40 Y N 0.328 120.600 120.300 -0.047 0.000 2.477 40 Y HA 0.110 4.660 4.550 0.001 0.000 0.303 40 Y C 1.131 177.018 175.900 -0.022 0.000 1.202 40 Y CA 0.409 58.492 58.100 -0.028 0.000 1.282 40 Y CB -0.020 38.425 38.460 -0.026 0.000 1.071 40 Y HN 0.271 nan 8.280 nan 0.000 0.510 41 G N 0.583 109.422 108.800 0.065 0.000 2.246 41 G HA2 -0.267 3.694 3.960 0.001 0.000 0.273 41 G HA3 -0.267 3.694 3.960 0.001 0.000 0.273 41 G C -0.262 174.663 174.900 0.042 0.000 1.055 41 G CA 0.165 45.288 45.100 0.039 0.000 0.851 41 G HN 0.137 nan 8.290 nan 0.000 0.500 42 V N 1.119 121.054 119.914 0.034 0.000 2.427 42 V HA 0.378 4.498 4.120 0.001 0.000 0.268 42 V C 1.807 177.896 176.094 -0.008 0.000 1.046 42 V CA 0.790 63.097 62.300 0.012 0.000 0.970 42 V CB 0.882 32.696 31.823 -0.015 0.000 1.001 42 V HN 0.735 nan 8.190 nan 0.000 0.476 43 T N 0.507 115.061 114.554 0.000 0.000 3.031 43 T HA 0.078 4.428 4.350 0.001 0.000 0.254 43 T C 0.767 175.501 174.700 0.056 0.000 1.060 43 T CA 0.755 62.867 62.100 0.021 0.000 1.135 43 T CB 0.263 69.146 68.868 0.024 0.000 0.896 43 T HN 0.753 nan 8.240 nan 0.000 0.472 44 T N -0.816 113.764 114.554 0.044 0.000 2.894 44 T HA 0.675 5.026 4.350 0.001 0.000 0.309 44 T C -1.498 173.238 174.700 0.060 0.000 1.208 44 T CA -1.047 61.096 62.100 0.070 0.000 1.016 44 T CB 2.028 70.952 68.868 0.093 0.000 1.192 44 T HN 0.371 nan 8.240 nan 0.000 0.491 45 I N 2.475 123.084 120.570 0.065 0.000 2.545 45 I HA 0.681 4.852 4.170 0.001 0.000 0.292 45 I C -1.406 174.760 176.117 0.082 0.000 1.040 45 I CA -1.243 60.117 61.300 0.099 0.000 1.068 45 I CB 1.877 39.938 38.000 0.102 0.000 1.251 45 I HN 0.626 nan 8.210 nan 0.000 0.424 46 V N 7.671 127.646 119.914 0.101 0.000 2.328 46 V HA 0.410 4.531 4.120 0.001 0.000 0.278 46 V C 0.254 176.367 176.094 0.032 0.000 1.021 46 V CA -0.649 61.628 62.300 -0.039 0.000 0.838 46 V CB 1.115 32.918 31.823 -0.033 0.000 0.999 46 V HN 0.669 nan 8.190 nan 0.000 0.447 47 R N 3.688 124.196 120.500 0.014 0.000 2.210 47 R HA 0.383 4.723 4.340 0.001 0.000 0.338 47 R C 0.008 176.244 176.300 -0.106 0.000 1.062 47 R CA -0.128 55.975 56.100 0.005 0.000 0.902 47 R CB 1.348 31.718 30.300 0.117 0.000 1.050 47 R HN 0.555 nan 8.270 nan 0.000 0.461 48 V N 5.394 125.186 119.914 -0.203 0.000 3.621 48 V HA 0.004 4.125 4.120 0.001 0.000 0.285 48 V C 0.485 176.382 176.094 -0.327 0.000 1.346 48 V CA 0.291 62.483 62.300 -0.178 0.000 1.104 48 V CB -0.207 31.488 31.823 -0.213 0.000 0.913 48 V HN 0.924 nan 8.190 nan 0.000 0.432 49 C N -0.453 118.660 119.300 -0.311 0.000 3.082 49 C HA 0.702 5.163 4.460 0.001 0.000 0.384 49 C C 0.323 175.215 174.990 -0.163 0.000 1.832 49 C CA -0.797 58.057 59.018 -0.274 0.000 1.605 49 C CB 1.092 28.656 27.740 -0.293 0.000 2.303 49 C HN 0.448 nan 8.230 nan 0.000 0.473 50 E N 1.864 121.985 120.200 -0.130 0.000 2.373 50 E HA 0.411 4.762 4.350 0.001 0.000 0.267 50 E C 0.061 176.609 176.600 -0.087 0.000 1.032 50 E CA 0.149 56.497 56.400 -0.087 0.000 0.889 50 E CB 0.603 30.262 29.700 -0.069 0.000 0.984 50 E HN 1.003 nan 8.360 nan 0.000 0.425 51 A N 2.452 125.214 122.820 -0.097 0.000 2.492 51 A HA 0.251 4.572 4.320 0.001 0.000 0.254 51 A C 0.915 178.433 177.584 -0.109 0.000 1.091 51 A CA 0.287 52.232 52.037 -0.152 0.000 0.768 51 A CB -0.157 18.744 19.000 -0.165 0.000 1.028 51 A HN 0.781 nan 8.150 nan 0.000 0.498 52 T N -1.175 113.318 114.554 -0.101 0.000 3.058 52 T HA 0.410 4.760 4.350 0.001 0.000 0.278 52 T C -0.043 174.704 174.700 0.078 0.000 0.974 52 T CA 0.580 62.688 62.100 0.014 0.000 0.893 52 T CB -0.509 68.409 68.868 0.083 0.000 1.138 52 T HN 1.161 nan 8.240 nan 0.000 0.529 53 Y N -1.116 119.173 120.300 -0.018 0.000 2.670 53 Y HA 0.764 5.315 4.550 0.001 0.000 0.334 53 Y C -1.738 174.160 175.900 -0.002 0.000 1.185 53 Y CA -1.848 56.240 58.100 -0.020 0.000 1.053 53 Y CB 0.615 39.049 38.460 -0.043 0.000 1.298 53 Y HN -0.124 nan 8.280 nan 0.000 0.459 54 D N 1.243 121.696 120.400 0.089 0.000 2.336 54 D HA 0.150 4.791 4.640 0.001 0.000 0.249 54 D C 1.146 177.523 176.300 0.128 0.000 1.213 54 D CA 0.494 54.509 54.000 0.025 0.000 0.870 54 D CB 1.584 42.421 40.800 0.062 0.000 1.076 54 D HN 0.790 nan 8.370 nan 0.000 0.483 55 T N -0.294 114.246 114.554 -0.023 0.000 2.962 55 T HA -0.185 4.165 4.350 0.001 0.000 0.270 55 T C 1.742 176.505 174.700 0.106 0.000 1.088 55 T CA 1.486 63.650 62.100 0.107 0.000 1.127 55 T CB -0.593 68.280 68.868 0.009 0.000 0.883 55 T HN 0.431 nan 8.240 nan 0.000 0.493 56 T N 1.286 115.877 114.554 0.061 0.000 2.897 56 T HA 0.034 4.384 4.350 0.001 0.000 0.271 56 T C 1.919 176.652 174.700 0.055 0.000 1.084 56 T CA 0.919 63.047 62.100 0.048 0.000 1.123 56 T CB -0.809 68.079 68.868 0.032 0.000 0.865 56 T HN 0.437 nan 8.240 nan 0.000 0.496 57 L N 0.410 121.683 121.223 0.083 0.000 2.093 57 L HA -0.011 4.329 4.340 0.001 0.000 0.208 57 L C 2.892 179.797 176.870 0.058 0.000 1.085 57 L CA 0.715 55.597 54.840 0.069 0.000 0.755 57 L CB -0.760 41.351 42.059 0.086 0.000 0.904 57 L HN 0.182 nan 8.230 nan 0.000 0.435 58 V N 0.139 120.108 119.914 0.092 0.000 2.270 58 V HA -0.252 3.869 4.120 0.001 0.000 0.245 58 V C 2.340 178.434 176.094 0.000 0.000 1.043 58 V CA 1.753 64.086 62.300 0.054 0.000 1.014 58 V CB -0.513 31.376 31.823 0.110 0.000 0.645 58 V HN 0.436 nan 8.190 nan 0.000 0.447 59 E N -0.025 120.180 120.200 0.009 0.000 2.233 59 E HA -0.319 4.032 4.350 0.001 0.000 0.199 59 E C 2.212 178.782 176.600 -0.050 0.000 1.004 59 E CA 1.501 57.880 56.400 -0.036 0.000 0.819 59 E CB -0.204 29.500 29.700 0.007 0.000 0.738 59 E HN 0.544 nan 8.360 nan 0.000 0.478 60 K N 1.080 121.468 120.400 -0.019 0.000 2.026 60 K HA -0.166 4.155 4.320 0.001 0.000 0.208 60 K C 1.303 177.882 176.600 -0.034 0.000 1.048 60 K CA 1.235 57.513 56.287 -0.017 0.000 0.929 60 K CB 0.177 32.678 32.500 0.001 0.000 0.713 60 K HN -0.010 nan 8.250 nan 0.000 0.439 61 E N -0.419 119.755 120.200 -0.043 0.000 2.438 61 E HA 0.022 4.372 4.350 0.001 0.000 0.192 61 E C 0.856 177.405 176.600 -0.085 0.000 1.110 61 E CA 0.756 57.124 56.400 -0.053 0.000 0.893 61 E CB 0.380 30.051 29.700 -0.048 0.000 0.990 61 E HN 0.642 nan 8.360 nan 0.000 0.490 62 G N 1.407 110.131 108.800 -0.125 0.000 2.176 62 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 62 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 62 G C 0.271 174.977 174.900 -0.322 0.000 0.979 62 G CA -0.043 44.941 45.100 -0.194 0.000 0.641 62 G HN 0.320 nan 8.290 nan 0.000 0.530 63 I N 1.711 122.122 120.570 -0.265 0.000 2.315 63 I HA 0.392 4.562 4.170 0.001 0.000 0.291 63 I C 0.648 176.596 176.117 -0.282 0.000 1.006 63 I CA -1.050 60.108 61.300 -0.237 0.000 1.265 63 I CB 0.782 38.713 38.000 -0.115 0.000 1.387 63 I HN 0.112 nan 8.210 nan 0.000 0.475 64 H N 4.340 123.408 119.070 -0.004 0.000 2.629 64 H HA 0.448 5.004 4.556 0.001 0.000 0.357 64 H C -0.501 174.825 175.328 -0.004 0.000 1.121 64 H CA -0.333 55.714 56.048 -0.002 0.000 1.406 64 H CB 1.006 30.764 29.762 -0.007 0.000 1.456 64 H HN 0.238 nan 8.280 nan 0.000 0.579 65 V N 3.931 123.908 119.914 0.104 0.000 2.604 65 V HA 0.342 4.462 4.120 0.001 0.000 0.305 65 V C -0.406 175.662 176.094 -0.043 0.000 1.043 65 V CA -0.825 61.496 62.300 0.035 0.000 0.888 65 V CB 1.785 33.638 31.823 0.049 0.000 0.995 65 V HN 0.508 nan 8.190 nan 0.000 0.429 66 L N 3.163 124.277 121.223 -0.182 0.000 2.406 66 L HA 0.546 4.886 4.340 0.001 0.000 0.272 66 L C -0.718 175.838 176.870 -0.523 0.000 0.980 66 L CA -0.306 54.266 54.840 -0.447 0.000 0.831 66 L CB 2.159 43.707 42.059 -0.852 0.000 1.253 66 L HN 0.587 nan 8.230 nan 0.000 0.406 67 D N 3.701 123.890 120.400 -0.353 0.000 2.499 67 D HA 0.191 4.832 4.640 0.001 0.000 0.225 67 D C -1.298 175.023 176.300 0.035 0.000 1.124 67 D CA -0.245 53.665 54.000 -0.150 0.000 0.938 67 D CB 0.599 41.384 40.800 -0.026 0.000 1.014 67 D HN 0.301 nan 8.370 nan 0.000 0.517 68 W N 5.665 127.016 121.300 0.086 0.000 2.286 68 W HA 0.289 4.949 4.660 0.001 0.000 0.296 68 W C -2.421 174.178 176.519 0.134 0.000 0.911 68 W CA -2.546 54.864 57.345 0.108 0.000 1.761 68 W CB 0.288 29.829 29.460 0.134 0.000 1.820 68 W HN 0.212 nan 8.180 nan 0.000 0.403 69 P HA 0.436 nan 4.420 nan 0.000 0.284 69 P C -0.927 176.523 177.300 0.251 0.000 1.253 69 P CA -0.084 63.098 63.100 0.137 0.000 0.800 69 P CB 1.278 32.995 31.700 0.028 0.000 0.961 70 F N -1.046 118.896 119.950 -0.014 0.000 2.599 70 F HA 0.535 5.062 4.527 0.001 0.000 0.311 70 F C -0.408 175.363 175.800 -0.049 0.000 1.076 70 F CA -1.548 56.434 58.000 -0.030 0.000 0.937 70 F CB 0.484 39.458 39.000 -0.044 0.000 1.282 70 F HN 0.025 nan 8.300 nan 0.000 0.460 71 D N 1.554 122.038 120.400 0.140 0.000 2.506 71 D HA 0.007 4.648 4.640 0.001 0.000 0.234 71 D C -0.493 175.791 176.300 -0.028 0.000 1.143 71 D CA 0.801 54.818 54.000 0.027 0.000 0.871 71 D CB 0.343 41.170 40.800 0.045 0.000 1.190 71 D HN 0.637 nan 8.370 nan 0.000 0.459 72 D N 0.367 120.720 120.400 -0.080 0.000 2.493 72 D HA 0.274 4.914 4.640 0.001 0.000 0.240 72 D C 1.461 177.737 176.300 -0.040 0.000 1.142 72 D CA 1.362 55.304 54.000 -0.096 0.000 0.872 72 D CB 0.495 41.245 40.800 -0.082 0.000 1.173 72 D HN 0.473 nan 8.370 nan 0.000 0.467 73 G N 2.683 111.463 108.800 -0.034 0.000 2.779 73 G HA2 -0.289 3.671 3.960 0.001 0.000 0.230 73 G HA3 -0.289 3.671 3.960 0.001 0.000 0.230 73 G C 0.670 175.576 174.900 0.009 0.000 1.243 73 G CA 0.597 45.696 45.100 -0.003 0.000 0.769 73 G HN 1.097 nan 8.290 nan 0.000 0.516 74 A N 2.844 125.677 122.820 0.023 0.000 2.448 74 A HA 0.576 4.897 4.320 0.001 0.000 0.239 74 A C -1.018 176.564 177.584 -0.004 0.000 1.080 74 A CA 0.257 52.303 52.037 0.015 0.000 0.779 74 A CB 0.005 19.026 19.000 0.035 0.000 1.026 74 A HN 0.565 nan 8.150 nan 0.000 0.499 75 P HA 0.273 nan 4.420 nan 0.000 0.278 75 P C -2.716 174.329 177.300 -0.424 0.000 1.238 75 P CA -1.264 61.569 63.100 -0.444 0.000 0.794 75 P CB 0.369 31.779 31.700 -0.482 0.000 0.955 76 P HA 0.015 nan 4.420 nan 0.000 0.271 76 P C 0.382 177.397 177.300 -0.475 0.000 1.218 76 P CA 0.056 62.488 63.100 -1.113 0.000 0.780 76 P CB 0.433 31.224 31.700 -1.514 0.000 0.901 77 S N 2.276 117.763 115.700 -0.355 0.000 2.592 77 S HA 0.012 4.483 4.470 0.001 0.000 0.256 77 S C 1.287 175.810 174.600 -0.128 0.000 1.369 77 S CA -0.221 57.876 58.200 -0.171 0.000 0.984 77 S CB -0.059 63.066 63.200 -0.125 0.000 0.919 77 S HN 0.427 nan 8.310 nan 0.000 0.576 78 N N 0.736 119.397 118.700 -0.065 0.000 2.216 78 N HA -0.098 4.643 4.740 0.001 0.000 0.183 78 N C 1.805 177.280 175.510 -0.059 0.000 1.017 78 N CA 0.917 53.950 53.050 -0.029 0.000 0.861 78 N CB -0.464 38.014 38.487 -0.014 0.000 0.986 78 N HN 0.568 nan 8.380 nan 0.000 0.428 79 Q N 1.178 120.923 119.800 -0.091 0.000 2.061 79 Q HA -0.015 4.325 4.340 0.001 0.000 0.204 79 Q C 2.297 178.170 176.000 -0.211 0.000 0.984 79 Q CA 0.817 56.541 55.803 -0.132 0.000 0.846 79 Q CB -0.409 28.249 28.738 -0.133 0.000 0.902 79 Q HN 0.457 nan 8.270 nan 0.000 0.421 80 I N -0.173 120.257 120.570 -0.233 0.000 2.179 80 I HA -0.245 3.926 4.170 0.001 0.000 0.242 80 I C 2.249 178.284 176.117 -0.137 0.000 1.088 80 I CA 0.778 61.904 61.300 -0.290 0.000 1.357 80 I CB -0.264 37.595 38.000 -0.235 0.000 1.051 80 I HN -0.005 nan 8.210 nan 0.000 0.409 81 V N 0.721 120.595 119.914 -0.067 0.000 2.392 81 V HA -0.337 3.784 4.120 0.001 0.000 0.249 81 V C 2.029 178.206 176.094 0.139 0.000 1.059 81 V CA 2.208 64.564 62.300 0.095 0.000 1.051 81 V CB -0.678 31.219 31.823 0.124 0.000 0.658 81 V HN 0.415 nan 8.190 nan 0.000 0.455 82 D N -0.063 120.353 120.400 0.027 0.000 2.084 82 D HA -0.175 4.465 4.640 0.001 0.000 0.194 82 D C 1.951 178.240 176.300 -0.018 0.000 0.990 82 D CA 1.488 55.492 54.000 0.008 0.000 0.826 82 D CB -0.149 40.629 40.800 -0.037 0.000 0.971 82 D HN 0.413 nan 8.370 nan 0.000 0.453 83 D N -0.393 119.915 120.400 -0.154 0.000 2.097 83 D HA -0.173 4.467 4.640 0.001 0.000 0.195 83 D C 1.890 178.210 176.300 0.034 0.000 0.989 83 D CA 0.503 54.357 54.000 -0.243 0.000 0.827 83 D CB -0.614 39.664 40.800 -0.870 0.000 0.966 83 D HN 0.471 nan 8.370 nan 0.000 0.456 84 W N 1.865 123.122 121.300 -0.072 0.000 2.315 84 W HA -0.237 4.423 4.660 0.000 0.000 0.323 84 W C 1.922 178.575 176.519 0.223 0.000 1.233 84 W CA 0.921 58.423 57.345 0.261 0.000 1.267 84 W CB -0.420 29.173 29.460 0.222 0.000 1.160 84 W HN -0.034 nan 8.180 nan 0.000 0.474 85 L N 0.883 122.136 121.223 0.050 0.000 2.046 85 L HA -0.254 4.086 4.340 0.001 0.000 0.208 85 L C 2.695 179.535 176.870 -0.051 0.000 1.077 85 L CA 1.679 56.467 54.840 -0.088 0.000 0.747 85 L CB -1.134 40.956 42.059 0.052 0.000 0.896 85 L HN -0.064 nan 8.230 nan 0.000 0.432 86 S N 0.283 115.989 115.700 0.011 0.000 2.370 86 S HA -0.201 4.270 4.470 0.001 0.000 0.226 86 S C 1.843 176.456 174.600 0.022 0.000 1.033 86 S CA 1.493 59.706 58.200 0.021 0.000 1.011 86 S CB -0.404 62.816 63.200 0.034 0.000 0.852 86 S HN 0.295 nan 8.310 nan 0.000 0.457 87 L N 2.190 123.448 121.223 0.058 0.000 2.017 87 L HA -0.054 4.286 4.340 0.001 0.000 0.208 87 L C 2.149 178.973 176.870 -0.077 0.000 1.073 87 L CA 1.649 56.521 54.840 0.054 0.000 0.745 87 L CB -0.847 41.349 42.059 0.228 0.000 0.894 87 L HN 0.144 nan 8.230 nan 0.000 0.432 88 V N 0.155 119.958 119.914 -0.185 0.000 2.261 88 V HA -0.323 3.798 4.120 0.001 0.000 0.246 88 V C 2.678 178.834 176.094 0.104 0.000 1.047 88 V CA 2.247 64.503 62.300 -0.072 0.000 1.015 88 V CB -0.892 30.820 31.823 -0.185 0.000 0.642 88 V HN 0.558 nan 8.190 nan 0.000 0.446 89 K N -0.270 120.154 120.400 0.039 0.000 2.044 89 K HA -0.200 4.120 4.320 0.001 0.000 0.210 89 K C 2.038 178.672 176.600 0.055 0.000 1.049 89 K CA 1.841 58.164 56.287 0.061 0.000 0.927 89 K CB -0.096 32.422 32.500 0.030 0.000 0.713 89 K HN 0.341 nan 8.250 nan 0.000 0.443 90 I N 0.778 121.359 120.570 0.018 0.000 2.400 90 I HA -0.119 4.052 4.170 0.001 0.000 0.248 90 I C 2.248 178.346 176.117 -0.032 0.000 1.109 90 I CA 0.912 62.213 61.300 0.001 0.000 1.425 90 I CB -1.018 36.979 38.000 -0.005 0.000 1.094 90 I HN 0.090 nan 8.210 nan 0.000 0.425 91 K N 1.591 121.927 120.400 -0.106 0.000 2.020 91 K HA -0.157 4.163 4.320 0.001 0.000 0.212 91 K C 1.984 178.436 176.600 -0.246 0.000 1.050 91 K CA 1.914 58.060 56.287 -0.235 0.000 0.929 91 K CB -0.690 31.558 32.500 -0.419 0.000 0.714 91 K HN 0.160 nan 8.250 nan 0.000 0.443 92 F N -0.284 119.632 119.950 -0.057 0.000 2.546 92 F HA -0.046 4.482 4.527 0.001 0.000 0.298 92 F C 2.357 178.129 175.800 -0.046 0.000 1.120 92 F CA 0.774 58.735 58.000 -0.066 0.000 1.456 92 F CB -0.002 38.944 39.000 -0.091 0.000 1.088 92 F HN 0.033 nan 8.300 nan 0.000 0.572 93 R N 0.502 121.065 120.500 0.106 0.000 2.074 93 R HA -0.066 4.275 4.340 0.001 0.000 0.218 93 R C 2.326 178.641 176.300 0.025 0.000 1.137 93 R CA 0.991 57.127 56.100 0.060 0.000 0.998 93 R CB -0.268 30.058 30.300 0.043 0.000 0.895 93 R HN 0.298 nan 8.270 nan 0.000 0.442 94 E N 0.555 120.756 120.200 0.001 0.000 2.118 94 E HA -0.216 4.135 4.350 0.001 0.000 0.195 94 E C 0.001 176.592 176.600 -0.015 0.000 0.992 94 E CA 1.210 57.602 56.400 -0.013 0.000 0.804 94 E CB 0.193 29.875 29.700 -0.030 0.000 0.741 94 E HN 0.218 nan 8.360 nan 0.000 0.458 95 E N 1.068 121.253 120.200 -0.025 0.000 3.037 95 E HA 0.254 4.604 4.350 0.001 0.000 0.220 95 E C -2.559 174.049 176.600 0.014 0.000 1.142 95 E CA -2.805 53.582 56.400 -0.020 0.000 0.888 95 E CB 1.194 30.862 29.700 -0.053 0.000 1.329 95 E HN 0.088 nan 8.360 nan 0.000 0.409 96 P HA 0.026 nan 4.420 nan 0.000 0.262 96 P C 0.646 177.983 177.300 0.062 0.000 1.182 96 P CA 1.066 64.202 63.100 0.060 0.000 0.761 96 P CB 0.794 32.514 31.700 0.034 0.000 0.795 97 G N 1.546 110.404 108.800 0.096 0.000 2.179 97 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 97 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 97 G C 0.550 175.507 174.900 0.095 0.000 0.977 97 G CA 0.041 45.190 45.100 0.081 0.000 0.641 97 G HN 0.859 nan 8.290 nan 0.000 0.533 98 C N -0.825 118.532 119.300 0.096 0.000 2.640 98 C HA 0.813 5.273 4.460 0.001 0.000 0.330 98 C C 1.285 176.337 174.990 0.103 0.000 1.416 98 C CA -0.596 58.446 59.018 0.041 0.000 2.396 98 C CB 1.030 28.732 27.740 -0.064 0.000 2.330 98 C HN 1.384 nan 8.230 nan 0.000 0.704 99 C N 1.851 121.175 119.300 0.041 0.000 2.535 99 C HA 0.699 5.160 4.460 0.001 0.000 0.319 99 C C -0.571 174.430 174.990 0.018 0.000 1.171 99 C CA -0.636 58.433 59.018 0.085 0.000 1.394 99 C CB -0.277 27.527 27.740 0.106 0.000 1.990 99 C HN 0.868 nan 8.230 nan 0.000 0.466 100 I N 5.624 126.222 120.570 0.047 0.000 2.312 100 I HA 0.481 4.651 4.170 0.001 0.000 0.290 100 I C 0.665 176.959 176.117 0.294 0.000 1.008 100 I CA -0.089 61.295 61.300 0.139 0.000 1.226 100 I CB 1.403 39.537 38.000 0.224 0.000 1.371 100 I HN 0.856 nan 8.210 nan 0.000 0.468 101 A N 7.105 130.050 122.820 0.207 0.000 2.290 101 A HA 0.739 5.060 4.320 0.001 0.000 0.310 101 A C -0.461 177.271 177.584 0.247 0.000 1.202 101 A CA -0.402 51.750 52.037 0.192 0.000 0.837 101 A CB 0.890 19.928 19.000 0.064 0.000 1.139 101 A HN 0.484 nan 8.150 nan 0.000 0.509 102 V N 4.695 124.757 119.914 0.246 0.000 2.604 102 V HA 0.589 4.709 4.120 0.001 0.000 0.305 102 V C -0.378 175.819 176.094 0.172 0.000 1.043 102 V CA -0.578 61.824 62.300 0.170 0.000 0.888 102 V CB 1.601 33.456 31.823 0.054 0.000 0.995 102 V HN 1.091 nan 8.190 nan 0.000 0.429 103 H N 2.258 121.343 119.070 0.026 0.000 2.930 103 H HA 0.812 5.369 4.556 0.001 0.000 0.371 103 H C -0.879 174.424 175.328 -0.042 0.000 1.169 103 H CA -0.152 55.905 56.048 0.016 0.000 1.157 103 H CB 2.185 32.023 29.762 0.126 0.000 1.789 103 H HN 0.681 nan 8.280 nan 0.000 0.547 104 S N 1.534 117.044 115.700 -0.317 0.000 2.998 104 S HA 0.445 4.916 4.470 0.001 0.000 0.307 104 S C 0.774 175.257 174.600 -0.196 0.000 1.063 104 S CA -0.140 57.838 58.200 -0.369 0.000 0.895 104 S CB 0.933 63.959 63.200 -0.290 0.000 1.362 104 S HN 0.289 nan 8.310 nan 0.000 0.657 105 V N 1.027 120.856 119.914 -0.141 0.000 2.273 105 V HA 0.117 4.238 4.120 0.001 0.000 0.242 105 V C 2.842 178.955 176.094 0.032 0.000 1.035 105 V CA 2.021 64.295 62.300 -0.043 0.000 1.013 105 V CB -1.389 30.399 31.823 -0.059 0.000 0.652 105 V HN 0.953 nan 8.190 nan 0.000 0.452 106 A N -0.830 121.989 122.820 -0.001 0.000 2.030 106 A HA 0.366 4.686 4.320 0.001 0.000 0.215 106 A C 1.981 179.571 177.584 0.011 0.000 1.164 106 A CA 1.219 53.288 52.037 0.052 0.000 0.697 106 A CB -0.400 18.596 19.000 -0.005 0.000 0.827 106 A HN 1.360 nan 8.150 nan 0.000 0.457 107 G N -1.404 107.340 108.800 -0.094 0.000 2.147 107 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 107 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 107 G C 0.490 175.276 174.900 -0.190 0.000 1.005 107 G CA 0.566 45.558 45.100 -0.180 0.000 0.713 107 G HN 0.528 nan 8.290 nan 0.000 0.515 108 L N -1.123 120.001 121.223 -0.165 0.000 2.781 108 L HA 0.472 4.812 4.340 0.001 0.000 0.245 108 L C 2.145 178.869 176.870 -0.243 0.000 1.118 108 L CA 0.850 55.567 54.840 -0.205 0.000 0.918 108 L CB 0.458 42.439 42.059 -0.130 0.000 1.246 108 L HN 0.316 nan 8.230 nan 0.000 0.526 109 G N -0.628 108.067 108.800 -0.175 0.000 2.451 109 G HA2 0.069 4.029 3.960 0.001 0.000 0.188 109 G HA3 0.069 4.029 3.960 0.001 0.000 0.188 109 G C 1.262 176.123 174.900 -0.066 0.000 1.512 109 G CA -0.100 44.940 45.100 -0.100 0.000 0.679 109 G HN -0.115 nan 8.290 nan 0.000 0.640 110 R N 0.647 121.061 120.500 -0.143 0.000 2.094 110 R HA -0.051 4.289 4.340 0.001 0.000 0.239 110 R C 2.934 179.154 176.300 -0.133 0.000 1.137 110 R CA 1.758 57.738 56.100 -0.201 0.000 0.943 110 R CB -0.439 29.496 30.300 -0.609 0.000 0.850 110 R HN 0.349 nan 8.270 nan 0.000 0.433 111 A N 1.173 123.880 122.820 -0.189 0.000 1.858 111 A HA -0.071 4.250 4.320 0.001 0.000 0.216 111 A C -0.428 177.087 177.584 -0.115 0.000 1.190 111 A CA 1.148 53.085 52.037 -0.166 0.000 0.617 111 A CB -1.435 17.480 19.000 -0.143 0.000 0.827 111 A HN 0.183 nan 8.150 nan 0.000 0.443 112 P HA -0.121 nan 4.420 nan 0.000 0.217 112 P C 1.580 178.983 177.300 0.172 0.000 1.148 112 P CA 1.325 64.379 63.100 -0.076 0.000 0.828 112 P CB -0.098 31.360 31.700 -0.402 0.000 0.783 113 V N -0.646 119.400 119.914 0.221 0.000 2.358 113 V HA -0.211 3.910 4.120 0.001 0.000 0.246 113 V C 2.394 178.541 176.094 0.088 0.000 1.047 113 V CA 1.563 64.029 62.300 0.277 0.000 1.035 113 V CB -1.140 30.826 31.823 0.239 0.000 0.658 113 V HN 0.107 nan 8.190 nan 0.000 0.452 114 L N -0.526 120.653 121.223 -0.073 0.000 2.141 114 L HA -0.124 4.216 4.340 0.001 0.000 0.209 114 L C 2.460 179.315 176.870 -0.025 0.000 1.094 114 L CA 1.019 55.671 54.840 -0.314 0.000 0.763 114 L CB -0.566 40.873 42.059 -1.033 0.000 0.908 114 L HN 0.233 nan 8.230 nan 0.000 0.437 115 V N 0.160 120.031 119.914 -0.071 0.000 2.358 115 V HA -0.265 3.856 4.120 0.001 0.000 0.246 115 V C 2.764 178.865 176.094 0.011 0.000 1.047 115 V CA 1.741 63.968 62.300 -0.121 0.000 1.035 115 V CB -0.722 31.041 31.823 -0.101 0.000 0.658 115 V HN 0.469 nan 8.190 nan 0.000 0.452 116 A N -0.144 122.739 122.820 0.104 0.000 1.877 116 A HA -0.165 4.156 4.320 0.001 0.000 0.216 116 A C 2.191 179.798 177.584 0.038 0.000 1.186 116 A CA 1.773 53.870 52.037 0.099 0.000 0.620 116 A CB -0.589 18.476 19.000 0.108 0.000 0.822 116 A HN 0.498 nan 8.150 nan 0.000 0.443 117 L N -0.819 120.414 121.223 0.016 0.000 2.127 117 L HA -0.225 4.116 4.340 0.001 0.000 0.211 117 L C 3.037 179.970 176.870 0.106 0.000 1.089 117 L CA 0.953 55.755 54.840 -0.064 0.000 0.757 117 L CB -0.550 41.437 42.059 -0.120 0.000 0.899 117 L HN 0.477 nan 8.230 nan 0.000 0.434 118 A N 0.224 123.162 122.820 0.195 0.000 1.873 118 A HA -0.123 4.197 4.320 0.001 0.000 0.215 118 A C 2.230 179.907 177.584 0.154 0.000 1.186 118 A CA 1.158 53.294 52.037 0.165 0.000 0.616 118 A CB -0.597 18.464 19.000 0.101 0.000 0.823 118 A HN 0.331 nan 8.150 nan 0.000 0.442 119 L N -0.347 120.945 121.223 0.116 0.000 2.046 119 L HA -0.198 4.143 4.340 0.001 0.000 0.208 119 L C 2.487 179.387 176.870 0.050 0.000 1.077 119 L CA 1.239 56.122 54.840 0.070 0.000 0.747 119 L CB -0.592 41.431 42.059 -0.059 0.000 0.896 119 L HN 0.393 nan 8.230 nan 0.000 0.432 120 I N -0.582 120.023 120.570 0.058 0.000 2.179 120 I HA -0.235 3.936 4.170 0.001 0.000 0.242 120 I C 2.516 178.710 176.117 0.128 0.000 1.088 120 I CA 1.097 62.449 61.300 0.086 0.000 1.357 120 I CB -0.410 37.664 38.000 0.123 0.000 1.051 120 I HN 0.267 nan 8.210 nan 0.000 0.409 121 E N 0.939 121.231 120.200 0.154 0.000 2.265 121 E HA -0.142 4.208 4.350 0.001 0.000 0.196 121 E C 2.084 178.756 176.600 0.120 0.000 0.996 121 E CA 1.163 57.650 56.400 0.145 0.000 0.832 121 E CB -0.319 29.469 29.700 0.147 0.000 0.756 121 E HN 0.561 nan 8.360 nan 0.000 0.491 122 G N 0.273 109.162 108.800 0.148 0.000 2.920 122 G HA2 0.261 4.221 3.960 0.001 0.000 0.208 122 G HA3 0.261 4.221 3.960 0.001 0.000 0.208 122 G C 0.670 175.680 174.900 0.183 0.000 1.159 122 G CA 0.503 45.706 45.100 0.172 0.000 0.784 122 G HN 0.466 nan 8.290 nan 0.000 0.535 126 Y N 1.254 121.527 120.300 -0.044 0.000 2.207 126 Y HA -0.182 4.368 4.550 0.001 0.000 0.287 126 Y C 1.250 177.104 175.900 -0.078 0.000 1.156 126 Y CA 1.940 60.000 58.100 -0.066 0.000 1.182 126 Y CB -0.075 38.346 38.460 -0.065 0.000 0.979 126 Y HN 0.657 nan 8.280 nan 0.000 0.521 127 E N 0.381 120.001 120.200 -0.966 0.000 2.274 127 E HA -0.096 4.255 4.350 0.001 0.000 0.194 127 E C 1.301 177.696 176.600 -0.342 0.000 0.996 127 E CA 1.312 57.221 56.400 -0.818 0.000 0.840 127 E CB -0.218 29.105 29.700 -0.628 0.000 0.772 127 E HN 0.583 nan 8.360 nan 0.000 0.491 128 D N 0.400 120.658 120.400 -0.236 0.000 2.162 128 D HA 0.021 4.661 4.640 0.001 0.000 0.203 128 D C 1.824 178.071 176.300 -0.089 0.000 0.967 128 D CA 1.300 55.218 54.000 -0.138 0.000 0.840 128 D CB -0.204 40.505 40.800 -0.152 0.000 0.972 128 D HN 0.226 nan 8.370 nan 0.000 0.482 129 A N 0.247 123.002 122.820 -0.108 0.000 2.015 129 A HA -0.069 4.252 4.320 0.001 0.000 0.219 129 A C 2.264 179.890 177.584 0.069 0.000 1.163 129 A CA 0.813 52.832 52.037 -0.031 0.000 0.646 129 A CB -0.467 18.511 19.000 -0.036 0.000 0.806 129 A HN 0.134 nan 8.150 nan 0.000 0.448 130 V N -0.224 119.675 119.914 -0.026 0.000 2.379 130 V HA -0.199 3.921 4.120 0.001 0.000 0.245 130 V C 2.688 178.879 176.094 0.162 0.000 1.044 130 V CA 1.805 64.122 62.300 0.028 0.000 1.036 130 V CB -0.615 31.118 31.823 -0.150 0.000 0.664 130 V HN 0.530 nan 8.190 nan 0.000 0.453 131 Q N -0.960 118.887 119.800 0.077 0.000 2.046 131 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 131 Q C 2.185 178.270 176.000 0.141 0.000 0.975 131 Q CA 1.606 57.463 55.803 0.090 0.000 0.836 131 Q CB -0.532 28.233 28.738 0.044 0.000 0.896 131 Q HN 0.597 nan 8.270 nan 0.000 0.428 132 F N 1.416 121.361 119.950 -0.008 0.000 2.115 132 F HA -0.246 4.281 4.527 0.001 0.000 0.300 132 F C 2.090 177.910 175.800 0.033 0.000 1.092 132 F CA 1.297 59.292 58.000 -0.009 0.000 1.245 132 F CB -0.173 38.791 39.000 -0.061 0.000 0.995 132 F HN -0.015 nan 8.300 nan 0.000 0.481 133 I N -0.672 120.025 120.570 0.213 0.000 2.333 133 I HA -0.210 3.961 4.170 0.001 0.000 0.246 133 I C 2.382 178.524 176.117 0.042 0.000 1.106 133 I CA 0.936 62.316 61.300 0.134 0.000 1.411 133 I CB -0.447 37.710 38.000 0.261 0.000 1.082 133 I HN -0.061 nan 8.210 nan 0.000 0.420 134 R N 0.361 120.917 120.500 0.093 0.000 2.193 134 R HA -0.165 4.175 4.340 0.001 0.000 0.229 134 R C 2.218 178.511 176.300 -0.011 0.000 1.110 134 R CA 0.646 56.768 56.100 0.036 0.000 0.988 134 R CB -0.221 30.133 30.300 0.090 0.000 0.871 134 R HN 0.357 nan 8.270 nan 0.000 0.458 135 Q N 0.787 120.567 119.800 -0.035 0.000 2.234 135 Q HA -0.169 4.171 4.340 0.001 0.000 0.206 135 Q C 1.071 177.017 176.000 -0.090 0.000 0.980 135 Q CA 1.673 57.428 55.803 -0.079 0.000 0.869 135 Q CB 0.266 28.905 28.738 -0.165 0.000 0.912 135 Q HN 0.080 nan 8.270 nan 0.000 0.436 136 K N -0.981 119.363 120.400 -0.094 0.000 2.365 136 K HA 0.090 4.410 4.320 0.001 0.000 0.195 136 K C 0.156 176.717 176.600 -0.065 0.000 1.079 136 K CA 0.171 56.409 56.287 -0.083 0.000 0.979 136 K CB 0.708 33.152 32.500 -0.094 0.000 0.929 136 K HN -0.203 nan 8.250 nan 0.000 0.523 137 R N 0.424 120.882 120.500 -0.070 0.000 2.545 137 R HA 0.298 4.638 4.340 0.001 0.000 0.289 137 R C 0.197 176.453 176.300 -0.074 0.000 1.327 137 R CA -0.443 55.608 56.100 -0.082 0.000 1.040 137 R CB 0.088 30.312 30.300 -0.127 0.000 1.176 137 R HN -0.066 nan 8.270 nan 0.000 0.518 138 R N 2.442 122.916 120.500 -0.044 0.000 2.307 138 R HA -0.216 4.124 4.340 0.001 0.000 0.224 138 R C 0.635 176.919 176.300 -0.027 0.000 1.106 138 R CA 2.757 58.842 56.100 -0.026 0.000 0.840 138 R CB -0.695 29.595 30.300 -0.016 0.000 0.952 138 R HN 0.713 nan 8.270 nan 0.000 0.401 139 G N -1.846 106.929 108.800 -0.042 0.000 4.198 139 G HA2 0.437 4.398 3.960 0.001 0.000 0.282 139 G HA3 0.437 4.398 3.960 0.001 0.000 0.282 139 G C 0.534 175.370 174.900 -0.106 0.000 1.262 139 G CA 0.239 45.316 45.100 -0.038 0.000 1.473 139 G HN 0.553 nan 8.290 nan 0.000 0.624 140 A N 0.312 123.018 122.820 -0.189 0.000 2.186 140 A HA 0.373 4.693 4.320 0.001 0.000 0.219 140 A C 0.345 177.415 177.584 -0.856 0.000 1.159 140 A CA 0.683 52.392 52.037 -0.546 0.000 0.680 140 A CB -0.254 18.332 19.000 -0.691 0.000 0.787 140 A HN 0.436 nan 8.150 nan 0.000 0.467 141 F N -1.887 118.075 119.950 0.019 0.000 2.654 141 F HA 0.389 4.916 4.527 0.001 0.000 0.308 141 F C -0.259 175.559 175.800 0.030 0.000 1.108 141 F CA -1.249 56.769 58.000 0.029 0.000 0.957 141 F CB 1.311 40.344 39.000 0.054 0.000 1.309 141 F HN 0.140 nan 8.300 nan 0.000 0.446 142 N N -0.845 117.991 118.700 0.228 0.000 2.518 142 N HA 0.403 5.143 4.740 0.001 0.000 0.284 142 N C 0.241 175.834 175.510 0.138 0.000 1.230 142 N CA -0.624 52.508 53.050 0.138 0.000 0.941 142 N CB 0.810 39.347 38.487 0.083 0.000 1.219 142 N HN 0.413 nan 8.380 nan 0.000 0.560 143 S N -0.259 115.498 115.700 0.096 0.000 2.372 143 S HA -0.249 4.221 4.470 0.001 0.000 0.227 143 S C 1.461 176.108 174.600 0.079 0.000 1.044 143 S CA 1.518 59.767 58.200 0.081 0.000 1.050 143 S CB -0.465 62.771 63.200 0.059 0.000 0.901 143 S HN 0.708 nan 8.310 nan 0.000 0.447 144 K N 0.966 121.410 120.400 0.074 0.000 2.026 144 K HA -0.165 4.155 4.320 0.001 0.000 0.208 144 K C 2.384 179.046 176.600 0.102 0.000 1.048 144 K CA 1.495 57.825 56.287 0.072 0.000 0.929 144 K CB -0.187 32.346 32.500 0.055 0.000 0.713 144 K HN 0.428 nan 8.250 nan 0.000 0.439 145 Q N 0.392 120.264 119.800 0.121 0.000 2.124 145 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 145 Q C 2.244 178.324 176.000 0.133 0.000 0.977 145 Q CA 1.336 57.237 55.803 0.162 0.000 0.850 145 Q CB -0.101 28.777 28.738 0.234 0.000 0.901 145 Q HN 0.344 nan 8.270 nan 0.000 0.429 146 L N 0.107 121.383 121.223 0.088 0.000 2.083 146 L HA -0.192 4.149 4.340 0.001 0.000 0.209 146 L C 2.315 179.186 176.870 0.003 0.000 1.083 146 L CA 0.500 55.355 54.840 0.026 0.000 0.752 146 L CB -0.339 41.766 42.059 0.076 0.000 0.899 146 L HN 0.259 nan 8.230 nan 0.000 0.433 147 L N -0.931 120.308 121.223 0.027 0.000 2.093 147 L HA -0.250 4.091 4.340 0.001 0.000 0.208 147 L C 2.421 179.267 176.870 -0.039 0.000 1.085 147 L CA 1.686 56.514 54.840 -0.021 0.000 0.755 147 L CB -0.726 41.344 42.059 0.020 0.000 0.904 147 L HN 0.217 nan 8.230 nan 0.000 0.435 148 Y N -0.391 119.866 120.300 -0.073 0.000 2.145 148 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 148 Y C 2.146 177.994 175.900 -0.088 0.000 1.145 148 Y CA 1.961 60.027 58.100 -0.056 0.000 1.148 148 Y CB -0.346 38.101 38.460 -0.022 0.000 0.981 148 Y HN 0.170 nan 8.280 nan 0.000 0.507 149 L N 0.305 121.422 121.223 -0.177 0.000 2.141 149 L HA -0.170 4.170 4.340 0.001 0.000 0.209 149 L C 2.576 179.146 176.870 -0.501 0.000 1.094 149 L CA 1.674 56.336 54.840 -0.297 0.000 0.763 149 L CB -0.588 41.395 42.059 -0.127 0.000 0.908 149 L HN 0.343 nan 8.230 nan 0.000 0.437 150 E N 0.844 120.604 120.200 -0.734 0.000 2.106 150 E HA -0.194 4.157 4.350 0.001 0.000 0.192 150 E C 1.671 177.927 176.600 -0.573 0.000 0.984 150 E CA 1.007 56.698 56.400 -1.183 0.000 0.806 150 E CB 0.235 29.434 29.700 -0.835 0.000 0.750 150 E HN 0.445 nan 8.360 nan 0.000 0.458 151 K N -0.279 119.903 120.400 -0.362 0.000 2.404 151 K HA -0.017 4.304 4.320 0.001 0.000 0.194 151 K C 0.065 176.531 176.600 -0.224 0.000 1.023 151 K CA -0.301 55.842 56.287 -0.239 0.000 1.094 151 K CB 0.174 32.576 32.500 -0.163 0.000 0.841 151 K HN 0.095 nan 8.250 nan 0.000 0.523 152 Y N 2.619 122.666 120.300 -0.422 0.000 2.526 152 Y HA -0.009 4.542 4.550 0.001 0.000 0.330 152 Y C -0.336 175.432 175.900 -0.220 0.000 1.156 152 Y CA -0.065 57.803 58.100 -0.386 0.000 1.419 152 Y CB 0.445 38.614 38.460 -0.486 0.000 1.250 152 Y HN -0.161 nan 8.280 nan 0.000 0.540 153 R N 8.226 128.271 120.500 -0.757 0.000 2.310 153 R HA 0.353 4.694 4.340 0.001 0.000 0.324 153 R C -2.349 173.510 176.300 -0.734 0.000 0.955 153 R CA -1.839 53.934 56.100 -0.546 0.000 0.830 153 R CB 1.036 31.140 30.300 -0.327 0.000 1.154 153 R HN 0.582 nan 8.270 nan 0.000 0.458 154 P HA 0.368 nan 4.420 nan 0.000 0.279 154 P C -0.932 176.297 177.300 -0.119 0.000 1.276 154 P CA -0.535 62.445 63.100 -0.201 0.000 0.801 154 P CB 1.267 32.995 31.700 0.045 0.000 1.127 155 K N 0.000 120.374 120.400 -0.044 0.000 2.780 155 K HA 0.000 4.320 4.320 0.001 0.000 0.191 155 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 155 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543