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 3fkh_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXDNPVNILN EQEALERLQS VSLGRVVVRR SDEXDIFPVN FIVDKGAIYI DATA SEQUENCE RTAEGNKLFS XNLNHDVLFE ADEVKDGKAW SVVVRATAEI VRKLDEIAYA DATA SEQUENCE DTLELKPWIP TLKYNYVRIV PNEITGREFT LGEE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 N N 0.643 119.341 118.700 -0.005 0.000 2.399 3 N HA 0.172 4.912 4.740 -0.000 0.000 0.250 3 N C -1.620 173.889 175.510 -0.002 0.000 1.272 3 N CA -0.745 52.305 53.050 -0.000 0.000 0.928 3 N CB 0.900 39.386 38.487 -0.002 0.000 1.158 3 N HN 0.078 nan 8.380 nan 0.000 0.463 4 P HA -0.033 nan 4.420 nan 0.000 0.220 4 P C 0.266 177.551 177.300 -0.025 0.000 1.148 4 P CA 0.580 63.700 63.100 0.033 0.000 0.803 4 P CB 0.162 31.914 31.700 0.087 0.000 0.782 5 V N 1.847 121.706 119.914 -0.091 0.000 2.461 5 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 5 V C 0.368 176.327 176.094 -0.225 0.000 1.047 5 V CA -0.473 61.644 62.300 -0.305 0.000 0.955 5 V CB 0.444 32.102 31.823 -0.275 0.000 0.988 5 V HN 0.068 nan 8.190 nan 0.000 0.471 6 N N 4.738 123.277 118.700 -0.269 0.000 2.443 6 N HA 0.404 5.144 4.740 -0.000 0.000 0.269 6 N C -0.754 174.657 175.510 -0.164 0.000 0.985 6 N CA -0.485 52.470 53.050 -0.158 0.000 0.921 6 N CB 1.014 39.438 38.487 -0.104 0.000 1.195 6 N HN 0.609 nan 8.380 nan 0.000 0.492 7 I N 3.520 124.022 120.570 -0.114 0.000 2.452 7 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 7 I C -0.128 175.952 176.117 -0.062 0.000 1.079 7 I CA -0.544 60.706 61.300 -0.084 0.000 1.387 7 I CB 0.395 38.360 38.000 -0.058 0.000 1.404 7 I HN 0.325 nan 8.210 nan 0.000 0.522 8 L N 6.927 128.119 121.223 -0.053 0.000 2.375 8 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 8 L C 0.321 177.171 176.870 -0.033 0.000 1.107 8 L CA -0.169 54.643 54.840 -0.046 0.000 0.806 8 L CB 0.622 42.651 42.059 -0.052 0.000 1.146 8 L HN 0.637 nan 8.230 nan 0.000 0.447 9 N N -0.262 118.418 118.700 -0.034 0.000 2.379 9 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 9 N C 0.662 176.158 175.510 -0.024 0.000 1.254 9 N CA -0.469 52.566 53.050 -0.025 0.000 0.958 9 N CB 0.287 38.760 38.487 -0.024 0.000 1.208 9 N HN 0.696 nan 8.380 nan 0.000 0.532 10 E N -0.964 119.226 120.200 -0.017 0.000 2.070 10 E HA -0.387 3.963 4.350 -0.000 0.000 0.197 10 E C 2.086 178.674 176.600 -0.020 0.000 1.004 10 E CA 2.381 58.773 56.400 -0.014 0.000 0.805 10 E CB -0.444 29.250 29.700 -0.009 0.000 0.744 10 E HN 0.714 nan 8.360 nan 0.000 0.451 11 Q N 0.920 120.707 119.800 -0.022 0.000 2.050 11 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 11 Q C 1.841 177.816 176.000 -0.043 0.000 0.980 11 Q CA 1.917 57.704 55.803 -0.026 0.000 0.840 11 Q CB -0.869 27.856 28.738 -0.022 0.000 0.898 11 Q HN 0.577 nan 8.270 nan 0.000 0.424 12 E N -0.005 120.163 120.200 -0.052 0.000 2.077 12 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 12 E C 2.414 178.943 176.600 -0.118 0.000 0.989 12 E CA 0.877 57.228 56.400 -0.081 0.000 0.800 12 E CB -0.222 29.434 29.700 -0.074 0.000 0.746 12 E HN 0.683 nan 8.360 nan 0.000 0.452 13 A N 1.207 123.976 122.820 -0.086 0.000 1.877 13 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 13 A C 2.203 179.736 177.584 -0.086 0.000 1.186 13 A CA 1.142 53.127 52.037 -0.086 0.000 0.620 13 A CB -0.673 18.314 19.000 -0.023 0.000 0.822 13 A HN 0.134 nan 8.150 nan 0.000 0.443 14 L N -0.873 120.324 121.223 -0.044 0.000 2.083 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 14 L C 2.593 179.446 176.870 -0.028 0.000 1.083 14 L CA 1.594 56.427 54.840 -0.011 0.000 0.752 14 L CB -0.584 41.476 42.059 0.002 0.000 0.899 14 L HN 0.475 nan 8.230 nan 0.000 0.433 15 E N -0.294 119.865 120.200 -0.068 0.000 2.110 15 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 15 E C 2.274 178.786 176.600 -0.147 0.000 0.988 15 E CA 0.957 57.308 56.400 -0.082 0.000 0.804 15 E CB 0.016 29.664 29.700 -0.086 0.000 0.745 15 E HN 0.196 nan 8.360 nan 0.000 0.458 16 R N 0.374 120.699 120.500 -0.290 0.000 2.090 16 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 16 R C 2.069 178.097 176.300 -0.453 0.000 1.110 16 R CA 0.579 56.301 56.100 -0.630 0.000 0.973 16 R CB -0.361 29.289 30.300 -1.083 0.000 0.869 16 R HN 0.097 nan 8.270 nan 0.000 0.440 17 L N 0.717 121.860 121.223 -0.133 0.000 2.056 17 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 17 L C 1.834 178.918 176.870 0.357 0.000 1.078 17 L CA 1.813 56.804 54.840 0.251 0.000 0.749 17 L CB -0.384 41.829 42.059 0.257 0.000 0.901 17 L HN 0.249 nan 8.230 nan 0.000 0.433 18 Q N -1.353 118.542 119.800 0.158 0.000 2.291 18 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 18 Q C 2.172 178.196 176.000 0.041 0.000 0.970 18 Q CA 1.390 57.241 55.803 0.079 0.000 0.876 18 Q CB -0.162 28.598 28.738 0.035 0.000 0.935 18 Q HN 0.702 nan 8.270 nan 0.000 0.455 19 S N -0.443 115.295 115.700 0.064 0.000 2.481 19 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 19 S C 0.923 175.615 174.600 0.153 0.000 0.996 19 S CA 0.374 58.628 58.200 0.090 0.000 0.942 19 S CB -0.353 62.900 63.200 0.088 0.000 0.768 19 S HN 0.213 nan 8.310 nan 0.000 0.520 20 V N -1.120 118.922 119.914 0.213 0.000 3.113 20 V HA 0.849 4.969 4.120 -0.000 0.000 0.316 20 V C 0.607 176.661 176.094 -0.067 0.000 1.125 20 V CA -0.242 62.171 62.300 0.188 0.000 1.026 20 V CB 1.727 33.774 31.823 0.373 0.000 1.080 20 V HN 0.262 nan 8.190 nan 0.000 0.444 21 S N 0.847 116.484 115.700 -0.105 0.000 2.578 21 S HA 0.381 4.851 4.470 -0.000 0.000 0.228 21 S C -0.035 174.511 174.600 -0.090 0.000 1.022 21 S CA 0.015 57.989 58.200 -0.376 0.000 0.967 21 S CB 0.247 63.331 63.200 -0.193 0.000 0.914 21 S HN 0.880 nan 8.310 nan 0.000 0.515 22 L N 2.054 123.421 121.223 0.240 0.000 2.296 22 L HA 0.872 5.212 4.340 -0.000 0.000 0.286 22 L C 0.007 177.149 176.870 0.454 0.000 1.023 22 L CA 0.050 55.088 54.840 0.330 0.000 0.812 22 L CB 1.143 43.344 42.059 0.236 0.000 1.223 22 L HN 0.285 nan 8.230 nan 0.000 0.421 23 G N 3.863 112.857 108.800 0.324 0.000 2.866 23 G HA2 0.750 4.710 3.960 -0.000 0.000 0.289 23 G HA3 0.750 4.710 3.960 -0.000 0.000 0.289 23 G C -1.550 173.202 174.900 -0.247 0.000 1.396 23 G CA -0.892 44.135 45.100 -0.122 0.000 0.848 23 G HN 0.456 nan 8.290 nan 0.000 0.515 24 R N -1.244 118.931 120.500 -0.541 0.000 2.686 24 R HA 0.667 5.007 4.340 -0.000 0.000 0.286 24 R C -0.990 175.010 176.300 -0.500 0.000 0.969 24 R CA -0.587 55.272 56.100 -0.401 0.000 0.898 24 R CB 2.398 32.515 30.300 -0.304 0.000 1.183 24 R HN 0.360 nan 8.270 nan 0.000 0.456 25 V N 2.960 122.612 119.914 -0.437 0.000 2.459 25 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 25 V C -0.589 175.151 176.094 -0.589 0.000 1.029 25 V CA -0.827 61.226 62.300 -0.412 0.000 0.874 25 V CB 2.039 33.645 31.823 -0.362 0.000 0.985 25 V HN 0.462 nan 8.190 nan 0.000 0.438 26 V N 5.749 125.461 119.914 -0.336 0.000 2.384 26 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 26 V C -0.035 175.962 176.094 -0.161 0.000 1.020 26 V CA -0.525 61.621 62.300 -0.256 0.000 0.850 26 V CB 1.747 33.476 31.823 -0.156 0.000 0.987 26 V HN 0.747 nan 8.190 nan 0.000 0.436 27 V N 3.155 123.005 119.914 -0.107 0.000 2.850 27 V HA 0.835 4.955 4.120 -0.000 0.000 0.315 27 V C -0.395 175.705 176.094 0.011 0.000 1.064 27 V CA -0.882 61.418 62.300 0.000 0.000 0.979 27 V CB 1.899 33.792 31.823 0.117 0.000 1.039 27 V HN 0.934 nan 8.190 nan 0.000 0.452 28 R N 1.770 122.278 120.500 0.012 0.000 2.698 28 R HA 0.694 5.034 4.340 -0.000 0.000 0.275 28 R C -1.199 175.103 176.300 0.003 0.000 1.001 28 R CA -0.852 55.251 56.100 0.005 0.000 0.896 28 R CB 2.110 32.406 30.300 -0.006 0.000 1.218 28 R HN 0.978 nan 8.270 nan 0.000 0.462 29 R N 2.894 123.395 120.500 0.001 0.000 2.921 29 R HA 0.222 4.562 4.340 -0.000 0.000 0.269 29 R C -0.812 175.485 176.300 -0.005 0.000 1.696 29 R CA 0.183 56.279 56.100 -0.006 0.000 1.161 29 R CB 0.663 30.959 30.300 -0.006 0.000 1.337 29 R HN 0.998 nan 8.270 nan 0.000 0.496 30 S N 1.605 117.300 115.700 -0.007 0.000 4.116 30 S HA -0.253 4.216 4.470 -0.000 0.000 0.623 30 S C 0.692 175.290 174.600 -0.004 0.000 1.933 30 S CA 1.138 59.335 58.200 -0.006 0.000 4.224 30 S CB -0.999 62.197 63.200 -0.006 0.000 0.208 30 S HN 0.799 nan 8.310 nan 0.000 0.527 31 D N 2.687 123.086 120.400 -0.002 0.000 2.144 31 D HA 0.058 4.698 4.640 -0.000 0.000 0.200 31 D C 1.058 177.359 176.300 0.001 0.000 0.978 31 D CA 1.191 55.191 54.000 -0.001 0.000 0.833 31 D CB -0.214 40.586 40.800 -0.000 0.000 0.961 31 D HN 0.573 nan 8.370 nan 0.000 0.470 35 I N 2.227 122.810 120.570 0.021 0.000 2.608 35 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 35 I C -1.459 174.666 176.117 0.012 0.000 1.049 35 I CA -0.895 60.324 61.300 -0.135 0.000 1.063 35 I CB 1.026 38.961 38.000 -0.109 0.000 1.248 35 I HN 0.389 nan 8.210 nan 0.000 0.424 36 F N 6.068 126.012 119.950 -0.010 0.000 2.596 36 F HA 0.722 5.249 4.527 -0.000 0.000 0.311 36 F C -2.863 172.914 175.800 -0.039 0.000 1.116 36 F CA -2.498 55.499 58.000 -0.005 0.000 0.957 36 F CB 0.741 39.743 39.000 0.004 0.000 1.250 36 F HN 0.139 nan 8.300 nan 0.000 0.444 37 P HA 0.353 nan 4.420 nan 0.000 0.272 37 P C -0.918 176.323 177.300 -0.099 0.000 1.223 37 P CA -0.202 62.884 63.100 -0.024 0.000 0.784 37 P CB 1.960 33.671 31.700 0.019 0.000 0.923 38 V N -1.125 118.728 119.914 -0.102 0.000 3.012 38 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 38 V C -0.619 175.482 176.094 0.012 0.000 1.166 38 V CA -1.064 61.206 62.300 -0.050 0.000 0.974 38 V CB 2.106 34.035 31.823 0.176 0.000 1.040 38 V HN 0.395 nan 8.190 nan 0.000 0.428 39 N N 2.380 121.044 118.700 -0.060 0.000 2.509 39 N HA 0.751 5.491 4.740 -0.000 0.000 0.287 39 N C -0.893 174.767 175.510 0.250 0.000 1.121 39 N CA 0.041 53.120 53.050 0.050 0.000 0.977 39 N CB 1.966 40.402 38.487 -0.085 0.000 1.167 39 N HN 0.859 nan 8.380 nan 0.000 0.476 40 F N -0.380 119.620 119.950 0.083 0.000 2.711 40 F HA 0.724 5.251 4.527 -0.000 0.000 0.313 40 F C -1.604 174.245 175.800 0.081 0.000 1.141 40 F CA -1.197 56.861 58.000 0.096 0.000 0.941 40 F CB 0.923 39.992 39.000 0.115 0.000 1.349 40 F HN 0.232 nan 8.300 nan 0.000 0.464 41 I N 1.580 122.258 120.570 0.181 0.000 2.686 41 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 41 I C -1.497 174.779 176.117 0.265 0.000 1.114 41 I CA -0.925 60.415 61.300 0.067 0.000 1.038 41 I CB 2.346 40.347 38.000 0.003 0.000 1.238 41 I HN 0.612 nan 8.210 nan 0.000 0.420 42 V N 5.511 125.547 119.914 0.203 0.000 2.427 42 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 42 V C -0.883 175.302 176.094 0.150 0.000 1.034 42 V CA -0.377 62.044 62.300 0.201 0.000 0.893 42 V CB 1.434 33.362 31.823 0.174 0.000 0.982 42 V HN 0.772 nan 8.190 nan 0.000 0.452 43 D N 3.370 123.897 120.400 0.211 0.000 2.763 43 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 43 D C -0.248 176.183 176.300 0.218 0.000 1.334 43 D CA -0.564 53.543 54.000 0.177 0.000 0.950 43 D CB 0.822 41.684 40.800 0.103 0.000 1.433 43 D HN 0.547 nan 8.370 nan 0.000 0.580 44 K N 2.995 123.476 120.400 0.135 0.000 3.148 44 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 44 K C 0.803 177.451 176.600 0.080 0.000 0.996 44 K CA 0.639 56.987 56.287 0.102 0.000 0.737 44 K CB -1.709 30.856 32.500 0.110 0.000 1.308 44 K HN 1.007 nan 8.250 nan 0.000 0.470 45 G N -1.300 107.539 108.800 0.065 0.000 2.153 45 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.252 45 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.252 45 G C 0.085 174.990 174.900 0.009 0.000 0.994 45 G CA 0.432 45.551 45.100 0.032 0.000 0.698 45 G HN 0.997 nan 8.290 nan 0.000 0.521 46 A N -0.490 122.351 122.820 0.035 0.000 2.365 46 A HA 0.835 5.155 4.320 -0.000 0.000 0.318 46 A C -0.088 177.448 177.584 -0.081 0.000 1.091 46 A CA -0.726 51.268 52.037 -0.071 0.000 0.763 46 A CB 1.188 20.129 19.000 -0.098 0.000 1.248 46 A HN 0.653 nan 8.150 nan 0.000 0.442 47 I N 2.059 122.479 120.570 -0.250 0.000 2.331 47 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 47 I C -1.175 174.781 176.117 -0.269 0.000 0.998 47 I CA -0.222 60.933 61.300 -0.241 0.000 1.267 47 I CB 0.747 38.378 38.000 -0.616 0.000 1.386 47 I HN 0.590 nan 8.210 nan 0.000 0.476 48 Y N 6.553 126.861 120.300 0.014 0.000 2.352 48 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 48 Y C -0.016 175.964 175.900 0.135 0.000 0.992 48 Y CA -0.623 57.519 58.100 0.070 0.000 1.100 48 Y CB 1.615 40.102 38.460 0.045 0.000 1.192 48 Y HN 0.329 nan 8.280 nan 0.000 0.458 49 I N 3.283 124.033 120.570 0.300 0.000 2.608 49 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 49 I C -0.632 175.649 176.117 0.273 0.000 1.049 49 I CA -1.073 60.383 61.300 0.259 0.000 1.063 49 I CB 2.363 40.490 38.000 0.210 0.000 1.248 49 I HN 0.470 nan 8.210 nan 0.000 0.424 50 R N 3.572 124.181 120.500 0.181 0.000 2.255 50 R HA 0.515 4.854 4.340 -0.000 0.000 0.326 50 R C -0.884 175.420 176.300 0.007 0.000 0.986 50 R CA -0.109 56.019 56.100 0.046 0.000 0.847 50 R CB 1.539 31.800 30.300 -0.066 0.000 1.111 50 R HN 0.702 nan 8.270 nan 0.000 0.452 51 T N 2.191 116.750 114.554 0.009 0.000 2.912 51 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 51 T C 0.713 175.419 174.700 0.011 0.000 1.030 51 T CA -0.060 62.042 62.100 0.004 0.000 1.020 51 T CB 1.708 70.583 68.868 0.012 0.000 1.056 51 T HN 0.710 nan 8.240 nan 0.000 0.480 52 A N 2.490 125.310 122.820 -0.001 0.000 1.871 52 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 52 A C 1.664 179.248 177.584 -0.001 0.000 1.207 52 A CA 0.443 52.489 52.037 0.016 0.000 0.620 52 A CB -0.280 18.726 19.000 0.011 0.000 0.860 52 A HN 0.791 nan 8.150 nan 0.000 0.450 53 E N 0.874 121.057 120.200 -0.028 0.000 2.461 53 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 53 E C 1.651 178.242 176.600 -0.015 0.000 1.129 53 E CA 0.494 56.873 56.400 -0.035 0.000 0.902 53 E CB -0.679 28.975 29.700 -0.077 0.000 0.963 53 E HN 0.580 nan 8.360 nan 0.000 0.503 54 G N 2.065 110.868 108.800 0.005 0.000 2.503 54 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.221 54 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.221 54 G C 1.569 176.511 174.900 0.070 0.000 1.131 54 G CA 0.682 45.806 45.100 0.040 0.000 0.756 54 G HN 0.280 nan 8.290 nan 0.000 0.572 55 N N 0.474 119.198 118.700 0.040 0.000 2.171 55 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 55 N C 2.093 177.652 175.510 0.081 0.000 1.021 55 N CA 1.002 54.085 53.050 0.055 0.000 0.854 55 N CB -0.265 38.232 38.487 0.017 0.000 0.994 55 N HN 0.206 nan 8.380 nan 0.000 0.426 56 K N 0.847 121.273 120.400 0.044 0.000 2.001 56 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 56 K C 1.975 178.598 176.600 0.039 0.000 1.048 56 K CA 0.546 56.851 56.287 0.029 0.000 0.932 56 K CB -0.221 32.278 32.500 -0.002 0.000 0.715 56 K HN 0.133 nan 8.250 nan 0.000 0.437 57 L N 0.387 121.633 121.223 0.038 0.000 2.042 57 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 57 L C 2.410 179.336 176.870 0.094 0.000 1.076 57 L CA 1.481 56.350 54.840 0.049 0.000 0.749 57 L CB -1.226 40.860 42.059 0.046 0.000 0.893 57 L HN 0.148 nan 8.230 nan 0.000 0.432 58 F N 0.164 120.121 119.950 0.011 0.000 2.325 58 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 58 F C 1.715 177.523 175.800 0.013 0.000 1.090 58 F CA 0.069 58.079 58.000 0.017 0.000 1.392 58 F CB 0.255 39.265 39.000 0.017 0.000 1.053 58 F HN -0.032 nan 8.300 nan 0.000 0.521 62 L N 0.629 121.796 121.223 -0.094 0.000 2.439 62 L HA 0.248 4.588 4.340 -0.000 0.000 0.269 62 L C 1.195 178.029 176.870 -0.061 0.000 1.179 62 L CA -0.202 54.609 54.840 -0.048 0.000 0.828 62 L CB 0.468 42.522 42.059 -0.009 0.000 1.106 62 L HN 0.148 nan 8.230 nan 0.000 0.467 63 N N 0.171 118.851 118.700 -0.033 0.000 2.492 63 N HA -0.089 4.651 4.740 -0.000 0.000 0.260 63 N C 1.281 176.778 175.510 -0.022 0.000 1.215 63 N CA 0.327 53.359 53.050 -0.030 0.000 0.923 63 N CB 0.891 39.367 38.487 -0.018 0.000 1.092 63 N HN 0.639 nan 8.380 nan 0.000 0.448 64 H N 0.176 119.232 119.070 -0.022 0.000 2.421 64 H HA 0.016 4.572 4.556 -0.000 0.000 0.298 64 H C -0.360 174.969 175.328 0.001 0.000 1.087 64 H CA 0.778 56.823 56.048 -0.005 0.000 1.330 64 H CB -0.613 29.150 29.762 0.001 0.000 1.388 64 H HN 0.565 nan 8.280 nan 0.000 0.526 65 D N 2.120 122.518 120.400 -0.004 0.000 2.371 65 D HA 0.364 5.004 4.640 -0.000 0.000 0.256 65 D C 0.442 176.739 176.300 -0.005 0.000 1.193 65 D CA 0.564 54.561 54.000 -0.004 0.000 0.881 65 D CB 1.322 42.119 40.800 -0.006 0.000 1.143 65 D HN 0.609 nan 8.370 nan 0.000 0.473 66 V N -0.242 119.670 119.914 -0.004 0.000 3.102 66 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 66 V C -0.498 175.592 176.094 -0.007 0.000 1.135 66 V CA -1.112 61.183 62.300 -0.009 0.000 1.022 66 V CB 1.947 33.770 31.823 -0.002 0.000 1.056 66 V HN 0.307 nan 8.190 nan 0.000 0.436 67 L N 2.271 123.478 121.223 -0.026 0.000 2.325 67 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 67 L C -0.980 175.890 176.870 0.000 0.000 1.023 67 L CA -0.305 54.524 54.840 -0.019 0.000 0.811 67 L CB 1.788 43.815 42.059 -0.054 0.000 1.249 67 L HN 0.795 nan 8.230 nan 0.000 0.431 68 F N 2.808 122.681 119.950 -0.127 0.000 2.529 68 F HA 0.517 5.043 4.527 -0.000 0.000 0.320 68 F C -0.447 175.269 175.800 -0.139 0.000 1.118 68 F CA -0.263 57.636 58.000 -0.168 0.000 0.915 68 F CB 1.613 40.496 39.000 -0.194 0.000 1.161 68 F HN 0.382 nan 8.300 nan 0.000 0.445 69 E N 4.181 123.770 120.200 -1.017 0.000 2.314 69 E HA 0.760 5.110 4.350 -0.000 0.000 0.272 69 E C -1.987 174.179 176.600 -0.722 0.000 0.884 69 E CA -0.860 55.174 56.400 -0.611 0.000 0.753 69 E CB 2.197 31.696 29.700 -0.335 0.000 1.213 69 E HN 0.880 nan 8.360 nan 0.000 0.432 70 A N 2.903 125.560 122.820 -0.272 0.000 2.572 70 A HA 0.754 5.074 4.320 -0.000 0.000 0.295 70 A C -1.631 175.933 177.584 -0.033 0.000 1.072 70 A CA -0.554 51.447 52.037 -0.059 0.000 0.691 70 A CB 1.488 20.639 19.000 0.252 0.000 1.291 70 A HN 0.714 nan 8.150 nan 0.000 0.404 71 D N -0.390 119.809 120.400 -0.334 0.000 2.671 71 D HA 0.658 5.298 4.640 -0.000 0.000 0.273 71 D C -0.823 174.868 176.300 -1.015 0.000 1.264 71 D CA -0.376 53.141 54.000 -0.804 0.000 0.788 71 D CB 1.037 41.604 40.800 -0.389 0.000 1.324 71 D HN 0.602 nan 8.370 nan 0.000 0.424 72 E N -0.493 118.970 120.200 -1.228 0.000 2.375 72 E HA 0.548 4.898 4.350 -0.000 0.000 0.280 72 E C -1.910 174.395 176.600 -0.492 0.000 0.972 72 E CA -0.995 54.941 56.400 -0.774 0.000 0.782 72 E CB 2.385 31.640 29.700 -0.743 0.000 1.229 72 E HN 0.311 nan 8.360 nan 0.000 0.439 73 V N 3.959 123.730 119.914 -0.239 0.000 2.380 73 V HA 0.382 4.502 4.120 -0.000 0.000 0.272 73 V C -0.635 175.428 176.094 -0.051 0.000 1.011 73 V CA -0.603 61.624 62.300 -0.122 0.000 0.826 73 V CB 1.231 32.988 31.823 -0.110 0.000 1.040 73 V HN 0.473 nan 8.190 nan 0.000 0.441 74 K N 2.978 123.379 120.400 0.001 0.000 2.426 74 K HA 0.433 4.753 4.320 -0.000 0.000 0.254 74 K C -0.893 175.740 176.600 0.056 0.000 0.936 74 K CA -0.509 55.801 56.287 0.038 0.000 0.801 74 K CB 1.312 33.857 32.500 0.076 0.000 1.139 74 K HN 0.573 nan 8.250 nan 0.000 0.424 75 D N 3.500 123.925 120.400 0.041 0.000 2.812 75 D HA -0.172 4.468 4.640 -0.000 0.000 0.237 75 D C 0.690 177.018 176.300 0.048 0.000 1.162 75 D CA 1.773 55.799 54.000 0.043 0.000 0.740 75 D CB -1.227 39.603 40.800 0.049 0.000 1.000 75 D HN 1.085 nan 8.370 nan 0.000 0.416 76 G N -0.834 107.990 108.800 0.040 0.000 2.196 76 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.268 76 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.268 76 G C 0.456 175.396 174.900 0.067 0.000 0.975 76 G CA 1.198 46.325 45.100 0.045 0.000 0.648 76 G HN 0.588 nan 8.290 nan 0.000 0.538 77 K N 0.106 120.556 120.400 0.083 0.000 2.318 77 K HA 0.856 5.176 4.320 -0.000 0.000 0.249 77 K C -0.219 176.459 176.600 0.130 0.000 0.942 77 K CA 0.194 56.558 56.287 0.128 0.000 0.808 77 K CB 1.873 34.461 32.500 0.146 0.000 1.189 77 K HN 0.875 nan 8.250 nan 0.000 0.428 78 A N 3.030 125.967 122.820 0.194 0.000 2.475 78 A HA 0.816 5.136 4.320 -0.000 0.000 0.301 78 A C -1.850 175.955 177.584 0.367 0.000 1.059 78 A CA -0.811 51.312 52.037 0.142 0.000 0.710 78 A CB 0.925 19.948 19.000 0.040 0.000 1.288 78 A HN 0.706 nan 8.150 nan 0.000 0.408 79 W N 0.679 122.101 121.300 0.202 0.000 3.083 79 W HA 0.745 5.405 4.660 -0.000 0.000 0.333 79 W C -0.997 175.631 176.519 0.182 0.000 1.217 79 W CA -0.436 57.052 57.345 0.238 0.000 1.170 79 W CB 1.291 30.836 29.460 0.142 0.000 1.437 79 W HN 1.209 nan 8.180 nan 0.000 0.557 80 S N 0.749 116.815 115.700 0.610 0.000 2.571 80 S HA 0.694 5.164 4.470 -0.000 0.000 0.284 80 S C -1.634 173.242 174.600 0.461 0.000 1.128 80 S CA -0.708 57.738 58.200 0.409 0.000 0.970 80 S CB 1.884 65.223 63.200 0.231 0.000 1.039 80 S HN 0.469 nan 8.310 nan 0.000 0.485 81 V N 3.135 123.303 119.914 0.423 0.000 2.376 81 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 81 V C -0.630 175.555 176.094 0.153 0.000 1.015 81 V CA -0.625 61.836 62.300 0.269 0.000 0.834 81 V CB 1.442 33.426 31.823 0.268 0.000 1.001 81 V HN 0.853 nan 8.190 nan 0.000 0.428 82 V N 5.990 125.966 119.914 0.105 0.000 2.370 82 V HA 0.526 4.646 4.120 -0.000 0.000 0.283 82 V C -0.140 175.996 176.094 0.070 0.000 1.023 82 V CA -0.501 61.830 62.300 0.053 0.000 0.857 82 V CB 1.877 33.721 31.823 0.035 0.000 0.985 82 V HN 0.597 nan 8.190 nan 0.000 0.443 83 V N 5.877 125.845 119.914 0.089 0.000 2.495 83 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 83 V C 0.013 176.143 176.094 0.060 0.000 1.031 83 V CA -0.885 61.469 62.300 0.091 0.000 0.871 83 V CB 2.033 33.944 31.823 0.146 0.000 0.988 83 V HN 0.804 nan 8.190 nan 0.000 0.432 84 R N 2.657 123.176 120.500 0.031 0.000 2.312 84 R HA 0.838 5.178 4.340 -0.000 0.000 0.311 84 R C -0.347 175.957 176.300 0.006 0.000 1.004 84 R CA -0.145 55.964 56.100 0.015 0.000 0.902 84 R CB 1.767 32.072 30.300 0.007 0.000 1.073 84 R HN 0.900 nan 8.270 nan 0.000 0.457 85 A N 1.591 124.411 122.820 0.000 0.000 2.602 85 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 85 A C -1.002 176.573 177.584 -0.015 0.000 1.114 85 A CA -0.673 51.353 52.037 -0.017 0.000 0.683 85 A CB 2.105 21.082 19.000 -0.037 0.000 1.281 85 A HN 0.498 nan 8.150 nan 0.000 0.416 86 T N 1.375 115.915 114.554 -0.023 0.000 2.771 86 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 86 T C 0.142 174.831 174.700 -0.017 0.000 0.982 86 T CA 0.364 62.457 62.100 -0.013 0.000 0.978 86 T CB 1.203 70.066 68.868 -0.009 0.000 0.930 86 T HN 1.274 nan 8.240 nan 0.000 0.447 87 A N 3.707 126.529 122.820 0.004 0.000 2.303 87 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 87 A C -0.144 177.470 177.584 0.050 0.000 1.149 87 A CA -0.740 51.309 52.037 0.020 0.000 0.822 87 A CB 0.526 19.556 19.000 0.049 0.000 1.131 87 A HN 0.893 nan 8.150 nan 0.000 0.493 88 E N 2.041 122.277 120.200 0.061 0.000 2.321 88 E HA 0.426 4.776 4.350 -0.000 0.000 0.281 88 E C -1.374 175.297 176.600 0.119 0.000 0.910 88 E CA -0.872 55.590 56.400 0.105 0.000 0.770 88 E CB 1.022 30.764 29.700 0.070 0.000 1.225 88 E HN 0.346 nan 8.360 nan 0.000 0.417 89 I N 2.628 123.297 120.570 0.164 0.000 2.471 89 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 89 I C 0.347 176.513 176.117 0.082 0.000 1.079 89 I CA -0.681 60.695 61.300 0.125 0.000 1.398 89 I CB 1.054 39.104 38.000 0.082 0.000 1.403 89 I HN 0.503 nan 8.210 nan 0.000 0.530 90 V N 8.850 128.844 119.914 0.133 0.000 2.390 90 V HA 0.109 4.229 4.120 -0.000 0.000 0.260 90 V C 1.575 177.720 176.094 0.084 0.000 1.043 90 V CA 0.096 62.480 62.300 0.140 0.000 1.047 90 V CB -0.246 31.722 31.823 0.243 0.000 1.066 90 V HN 0.708 nan 8.190 nan 0.000 0.481 91 R N 1.899 122.413 120.500 0.022 0.000 2.123 91 R HA 0.044 4.384 4.340 -0.000 0.000 0.209 91 R C 0.691 176.990 176.300 -0.001 0.000 1.078 91 R CA 0.031 56.116 56.100 -0.024 0.000 1.028 91 R CB 0.184 30.432 30.300 -0.087 0.000 0.939 91 R HN 0.426 nan 8.270 nan 0.000 0.463 92 K N 1.870 122.279 120.400 0.015 0.000 2.447 92 K HA 0.000 4.320 4.320 -0.000 0.000 0.281 92 K C 1.203 177.823 176.600 0.033 0.000 1.031 92 K CA -0.151 56.146 56.287 0.018 0.000 1.019 92 K CB 0.504 33.015 32.500 0.018 0.000 0.918 92 K HN 0.041 nan 8.250 nan 0.000 0.476 93 L N 2.693 123.929 121.223 0.022 0.000 2.079 93 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 93 L C 2.337 179.230 176.870 0.039 0.000 1.081 93 L CA 1.902 56.759 54.840 0.028 0.000 0.752 93 L CB -0.847 41.221 42.059 0.014 0.000 0.896 93 L HN 0.860 nan 8.230 nan 0.000 0.433 94 D N -0.533 119.886 120.400 0.031 0.000 2.117 94 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 94 D C 1.756 178.090 176.300 0.057 0.000 0.987 94 D CA 1.415 55.435 54.000 0.032 0.000 0.829 94 D CB -0.513 40.293 40.800 0.010 0.000 0.961 94 D HN 0.439 nan 8.370 nan 0.000 0.460 95 E N 0.141 120.379 120.200 0.063 0.000 2.106 95 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 95 E C 2.453 179.123 176.600 0.117 0.000 0.984 95 E CA 0.416 56.877 56.400 0.103 0.000 0.806 95 E CB -0.040 29.721 29.700 0.101 0.000 0.750 95 E HN 0.357 nan 8.360 nan 0.000 0.458 96 I N 1.287 121.922 120.570 0.107 0.000 2.142 96 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 96 I C 2.617 178.777 176.117 0.071 0.000 1.078 96 I CA 1.026 62.408 61.300 0.137 0.000 1.343 96 I CB -0.417 37.681 38.000 0.163 0.000 1.046 96 I HN 0.088 nan 8.210 nan 0.000 0.405 97 A N 0.111 122.977 122.820 0.076 0.000 1.948 97 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 97 A C 2.291 179.894 177.584 0.032 0.000 1.177 97 A CA 1.932 54.004 52.037 0.059 0.000 0.636 97 A CB -1.087 17.949 19.000 0.059 0.000 0.815 97 A HN 0.570 nan 8.150 nan 0.000 0.449 98 Y N 0.359 120.600 120.300 -0.098 0.000 2.200 98 Y HA 0.028 4.577 4.550 -0.000 0.000 0.290 98 Y C 2.607 178.336 175.900 -0.285 0.000 1.137 98 Y CA 1.022 59.030 58.100 -0.153 0.000 1.163 98 Y CB -0.597 37.786 38.460 -0.128 0.000 0.988 98 Y HN 0.288 nan 8.280 nan 0.000 0.518 99 A N -0.066 122.475 122.820 -0.466 0.000 2.019 99 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 99 A C 1.816 178.908 177.584 -0.820 0.000 1.164 99 A CA 1.774 53.250 52.037 -0.935 0.000 0.644 99 A CB -0.701 17.477 19.000 -1.369 0.000 0.805 99 A HN 0.535 nan 8.150 nan 0.000 0.449 100 D N -0.252 119.916 120.400 -0.385 0.000 2.218 100 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 100 D C 2.155 178.373 176.300 -0.136 0.000 0.976 100 D CA 1.881 55.843 54.000 -0.063 0.000 0.853 100 D CB -0.461 40.383 40.800 0.072 0.000 0.939 100 D HN 0.657 nan 8.370 nan 0.000 0.481 101 T N -1.681 112.716 114.554 -0.262 0.000 3.055 101 T HA 0.041 4.391 4.350 -0.000 0.000 0.265 101 T C 1.162 175.694 174.700 -0.281 0.000 1.111 101 T CA -0.040 61.913 62.100 -0.245 0.000 1.118 101 T CB -0.174 68.532 68.868 -0.270 0.000 0.909 101 T HN -0.006 nan 8.240 nan 0.000 0.501 102 L N 1.987 122.985 121.223 -0.374 0.000 2.380 102 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 102 L C 1.056 177.820 176.870 -0.176 0.000 1.138 102 L CA -0.365 54.282 54.840 -0.323 0.000 0.832 102 L CB 0.233 42.023 42.059 -0.448 0.000 1.124 102 L HN 0.313 nan 8.230 nan 0.000 0.454 103 E N 4.867 124.988 120.200 -0.132 0.000 1.858 103 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 103 E C -0.666 175.895 176.600 -0.065 0.000 1.172 103 E CA -0.234 56.115 56.400 -0.084 0.000 1.127 103 E CB -0.083 29.573 29.700 -0.073 0.000 1.084 103 E HN 0.385 nan 8.360 nan 0.000 0.455 104 L N 1.391 122.588 121.223 -0.043 0.000 2.294 104 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 104 L C 0.230 177.089 176.870 -0.019 0.000 1.015 104 L CA -0.575 54.260 54.840 -0.008 0.000 0.831 104 L CB 1.565 43.661 42.059 0.062 0.000 1.217 104 L HN 0.268 nan 8.230 nan 0.000 0.420 105 K N 5.806 126.195 120.400 -0.018 0.000 2.530 105 K HA 0.733 5.053 4.320 -0.000 0.000 0.230 105 K C -2.822 173.782 176.600 0.007 0.000 1.002 105 K CA -1.379 54.903 56.287 -0.009 0.000 1.014 105 K CB 0.015 32.519 32.500 0.007 0.000 1.286 105 K HN 0.492 nan 8.250 nan 0.000 0.480 106 P HA 0.290 nan 4.420 nan 0.000 0.274 106 P C 0.508 177.882 177.300 0.122 0.000 1.246 106 P CA -0.746 62.347 63.100 -0.011 0.000 0.795 106 P CB 0.555 32.235 31.700 -0.035 0.000 1.006 107 W N 0.438 121.753 121.300 0.025 0.000 2.332 107 W HA -0.051 4.609 4.660 -0.000 0.000 0.321 107 W C 0.816 177.338 176.519 0.006 0.000 1.219 107 W CA 0.967 58.324 57.345 0.019 0.000 1.277 107 W CB -1.085 28.393 29.460 0.030 0.000 1.161 107 W HN 0.180 nan 8.180 nan 0.000 0.476 108 I N 2.679 123.400 120.570 0.251 0.000 2.388 108 I HA 0.129 4.299 4.170 -0.000 0.000 0.281 108 I C -1.907 174.250 176.117 0.067 0.000 1.046 108 I CA -1.654 59.723 61.300 0.129 0.000 1.187 108 I CB 1.111 39.180 38.000 0.115 0.000 1.351 108 I HN -0.412 nan 8.210 nan 0.000 0.472 109 P HA 0.161 nan 4.420 nan 0.000 0.282 109 P C -0.169 177.133 177.300 0.003 0.000 1.262 109 P CA -0.069 63.019 63.100 -0.019 0.000 0.773 109 P CB 0.893 32.568 31.700 -0.043 0.000 0.879 110 T N -2.069 112.493 114.554 0.013 0.000 2.936 110 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 110 T C 1.787 176.546 174.700 0.099 0.000 1.003 110 T CA -0.335 61.795 62.100 0.050 0.000 1.005 110 T CB 0.379 69.278 68.868 0.052 0.000 1.097 110 T HN 0.116 nan 8.240 nan 0.000 0.532 111 L N 0.038 121.315 121.223 0.091 0.000 1.988 111 L HA 0.293 4.633 4.340 -0.000 0.000 0.207 111 L C 1.734 178.691 176.870 0.144 0.000 1.071 111 L CA 1.915 56.819 54.840 0.108 0.000 0.744 111 L CB -1.768 40.323 42.059 0.054 0.000 0.893 111 L HN 0.860 nan 8.230 nan 0.000 0.433 112 K N -0.285 120.159 120.400 0.074 0.000 2.201 112 K HA 0.567 4.887 4.320 -0.000 0.000 0.278 112 K C -0.874 175.759 176.600 0.054 0.000 1.027 112 K CA -0.069 56.208 56.287 -0.016 0.000 0.909 112 K CB 0.465 32.942 32.500 -0.039 0.000 1.062 112 K HN 1.040 nan 8.250 nan 0.000 0.465 113 Y N -0.555 119.687 120.300 -0.097 0.000 2.638 113 Y HA 0.641 5.191 4.550 -0.000 0.000 0.335 113 Y C -0.898 174.882 175.900 -0.200 0.000 1.155 113 Y CA -1.353 56.655 58.100 -0.154 0.000 1.046 113 Y CB 1.273 39.607 38.460 -0.210 0.000 1.303 113 Y HN 0.664 nan 8.280 nan 0.000 0.460 114 N N 0.238 118.914 118.700 -0.039 0.000 2.235 114 N HA 0.443 5.183 4.740 -0.000 0.000 0.293 114 N C -2.111 173.362 175.510 -0.063 0.000 1.083 114 N CA -0.791 52.212 53.050 -0.078 0.000 0.801 114 N CB 1.762 40.239 38.487 -0.017 0.000 1.559 114 N HN 0.532 nan 8.380 nan 0.000 0.472 115 Y N 0.334 120.745 120.300 0.185 0.000 2.310 115 Y HA 0.463 5.013 4.550 -0.000 0.000 0.326 115 Y C 0.095 176.089 175.900 0.158 0.000 1.151 115 Y CA -0.634 57.584 58.100 0.197 0.000 1.195 115 Y CB 0.919 39.521 38.460 0.236 0.000 1.210 115 Y HN 0.110 nan 8.280 nan 0.000 0.483 116 V N 4.259 124.357 119.914 0.307 0.000 2.448 116 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 116 V C -0.379 175.766 176.094 0.085 0.000 1.025 116 V CA -1.177 61.232 62.300 0.182 0.000 0.859 116 V CB 1.577 33.492 31.823 0.155 0.000 0.988 116 V HN 0.695 nan 8.190 nan 0.000 0.431 117 R N 5.284 125.762 120.500 -0.037 0.000 2.229 117 R HA 0.615 4.955 4.340 -0.000 0.000 0.332 117 R C -1.141 175.024 176.300 -0.224 0.000 0.989 117 R CA -0.414 55.483 56.100 -0.338 0.000 0.842 117 R CB 0.768 30.826 30.300 -0.403 0.000 1.119 117 R HN 0.715 nan 8.270 nan 0.000 0.456 118 I N 5.590 125.995 120.570 -0.275 0.000 2.307 118 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 118 I C -0.585 175.401 176.117 -0.219 0.000 1.021 118 I CA -0.917 60.265 61.300 -0.196 0.000 1.224 118 I CB 1.838 39.709 38.000 -0.215 0.000 1.376 118 I HN 0.382 nan 8.210 nan 0.000 0.470 119 V N 9.073 128.901 119.914 -0.143 0.000 2.318 119 V HA 0.265 4.385 4.120 -0.000 0.000 0.271 119 V C -2.152 173.896 176.094 -0.076 0.000 1.030 119 V CA -1.842 60.392 62.300 -0.111 0.000 0.844 119 V CB 0.858 32.634 31.823 -0.078 0.000 1.015 119 V HN 0.543 nan 8.190 nan 0.000 0.460 120 P HA 0.209 nan 4.420 nan 0.000 0.268 120 P C 0.123 177.407 177.300 -0.026 0.000 1.204 120 P CA 0.060 63.134 63.100 -0.044 0.000 0.768 120 P CB 0.735 32.411 31.700 -0.040 0.000 0.842 121 N N 1.235 119.926 118.700 -0.015 0.000 2.545 121 N HA 0.019 4.759 4.740 -0.000 0.000 0.190 121 N C 0.124 175.632 175.510 -0.004 0.000 1.043 121 N CA 0.627 53.671 53.050 -0.009 0.000 0.879 121 N CB 0.378 38.861 38.487 -0.007 0.000 1.210 121 N HN 0.519 nan 8.380 nan 0.000 0.437 122 E N 0.401 120.601 120.200 0.001 0.000 2.292 122 E HA 0.491 4.840 4.350 -0.000 0.000 0.272 122 E C -1.428 175.180 176.600 0.014 0.000 0.881 122 E CA -0.392 56.011 56.400 0.006 0.000 0.754 122 E CB 1.688 31.392 29.700 0.007 0.000 1.201 122 E HN -0.039 nan 8.360 nan 0.000 0.425 123 I N 3.225 123.805 120.570 0.016 0.000 2.447 123 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 123 I C -0.801 175.333 176.117 0.028 0.000 1.023 123 I CA -0.657 60.660 61.300 0.027 0.000 1.083 123 I CB 2.289 40.301 38.000 0.020 0.000 1.245 123 I HN 0.413 nan 8.210 nan 0.000 0.434 124 T N 4.473 119.053 114.554 0.042 0.000 2.809 124 T HA 0.534 4.883 4.350 -0.000 0.000 0.296 124 T C 0.111 174.852 174.700 0.068 0.000 1.015 124 T CA -0.636 61.491 62.100 0.045 0.000 0.954 124 T CB 1.421 70.317 68.868 0.046 0.000 0.950 124 T HN 0.779 nan 8.240 nan 0.000 0.450 125 G N 3.120 111.951 108.800 0.052 0.000 2.470 125 G HA2 0.679 4.638 3.960 -0.000 0.000 0.320 125 G HA3 0.679 4.638 3.960 -0.000 0.000 0.320 125 G C -0.707 174.222 174.900 0.048 0.000 1.245 125 G CA -0.744 44.397 45.100 0.069 0.000 0.935 125 G HN 0.384 nan 8.290 nan 0.000 0.476 126 R N 1.115 121.678 120.500 0.105 0.000 2.686 126 R HA 0.472 4.812 4.340 -0.000 0.000 0.283 126 R C -1.125 175.185 176.300 0.016 0.000 0.978 126 R CA -0.804 55.275 56.100 -0.035 0.000 0.897 126 R CB 2.828 33.101 30.300 -0.045 0.000 1.192 126 R HN 0.726 nan 8.270 nan 0.000 0.457 127 E N 2.240 122.318 120.200 -0.204 0.000 2.210 127 E HA 0.479 4.829 4.350 -0.000 0.000 0.266 127 E C -1.318 175.120 176.600 -0.269 0.000 0.883 127 E CA -0.501 55.893 56.400 -0.011 0.000 0.761 127 E CB 1.163 30.887 29.700 0.040 0.000 1.156 127 E HN 0.281 nan 8.360 nan 0.000 0.412 128 F N 1.623 121.638 119.950 0.107 0.000 2.493 128 F HA 0.313 4.840 4.527 -0.000 0.000 0.329 128 F C 0.071 175.906 175.800 0.059 0.000 1.126 128 F CA -0.696 57.344 58.000 0.066 0.000 0.937 128 F CB 2.317 41.347 39.000 0.050 0.000 1.146 128 F HN 0.199 nan 8.300 nan 0.000 0.442 129 T N 5.284 119.949 114.554 0.184 0.000 2.762 129 T HA 0.495 4.845 4.350 -0.000 0.000 0.303 129 T C 0.183 174.957 174.700 0.123 0.000 0.977 129 T CA -0.465 61.709 62.100 0.123 0.000 0.961 129 T CB 0.041 68.953 68.868 0.073 0.000 0.944 129 T HN 0.287 nan 8.240 nan 0.000 0.481 130 L N 2.068 123.355 121.223 0.105 0.000 2.456 130 L HA 0.563 4.903 4.340 -0.000 0.000 0.257 130 L C 1.517 178.418 176.870 0.051 0.000 1.162 130 L CA -0.775 54.109 54.840 0.075 0.000 0.808 130 L CB 0.263 42.352 42.059 0.050 0.000 1.136 130 L HN 0.658 nan 8.230 nan 0.000 0.466 131 G N -0.343 108.479 108.800 0.037 0.000 2.611 131 G HA2 0.400 4.360 3.960 -0.000 0.000 0.273 131 G HA3 0.400 4.360 3.960 -0.000 0.000 0.273 131 G C -0.122 174.790 174.900 0.020 0.000 1.305 131 G CA -0.026 45.090 45.100 0.027 0.000 1.010 131 G HN 0.746 nan 8.290 nan 0.000 0.509 132 E N -1.531 118.678 120.200 0.016 0.000 2.452 132 E HA 0.501 4.851 4.350 -0.000 0.000 0.261 132 E C 0.388 176.993 176.600 0.009 0.000 0.987 132 E CA 0.634 57.041 56.400 0.013 0.000 0.926 132 E CB -0.252 29.454 29.700 0.010 0.000 0.934 132 E HN 1.179 nan 8.360 nan 0.000 0.452 133 E N 0.000 120.205 120.200 0.008 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.403 56.400 0.005 0.000 0.976 133 E CB 0.000 29.703 29.700 0.004 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440