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 3ng6_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 L N 3.197 124.434 121.223 0.022 0.000 2.281 2 L HA 0.535 4.875 4.340 0.000 0.000 0.285 2 L C 1.103 177.981 176.870 0.013 0.000 1.074 2 L CA -0.508 54.349 54.840 0.028 0.000 0.817 2 L CB 1.076 43.168 42.059 0.054 0.000 1.168 2 L HN 0.889 nan 8.230 nan 0.000 0.434 3 S N 0.626 116.331 115.700 0.007 0.000 2.617 3 S HA 0.092 4.562 4.470 0.000 0.000 0.259 3 S C 0.680 175.278 174.600 -0.004 0.000 1.301 3 S CA -0.661 57.539 58.200 0.000 0.000 0.984 3 S CB 1.052 64.251 63.200 -0.002 0.000 0.954 3 S HN 0.600 nan 8.310 nan 0.000 0.572 4 D N 0.747 121.144 120.400 -0.006 0.000 2.123 4 D HA -0.131 4.509 4.640 0.000 0.000 0.196 4 D C 1.815 178.106 176.300 -0.015 0.000 0.992 4 D CA 1.592 55.586 54.000 -0.011 0.000 0.833 4 D CB -0.385 40.409 40.800 -0.010 0.000 0.954 4 D HN 0.770 nan 8.370 nan 0.000 0.455 5 K N 0.704 121.096 120.400 -0.012 0.000 2.044 5 K HA -0.195 4.125 4.320 0.000 0.000 0.210 5 K C 1.408 177.997 176.600 -0.018 0.000 1.049 5 K CA 1.745 58.024 56.287 -0.014 0.000 0.927 5 K CB 0.079 32.572 32.500 -0.012 0.000 0.713 5 K HN -0.042 nan 8.250 nan 0.000 0.443 6 D N 0.480 120.872 120.400 -0.013 0.000 2.117 6 D HA -0.122 4.518 4.640 0.000 0.000 0.197 6 D C 1.795 178.072 176.300 -0.038 0.000 0.987 6 D CA 1.203 55.196 54.000 -0.013 0.000 0.829 6 D CB 0.007 40.813 40.800 0.010 0.000 0.961 6 D HN 0.323 nan 8.370 nan 0.000 0.460 7 K N 0.789 121.168 120.400 -0.035 0.000 2.057 7 K HA -0.052 4.268 4.320 0.000 0.000 0.207 7 K C 2.189 178.745 176.600 -0.074 0.000 1.049 7 K CA 1.108 57.358 56.287 -0.062 0.000 0.931 7 K CB -0.079 32.398 32.500 -0.039 0.000 0.714 7 K HN 0.004 nan 8.250 nan 0.000 0.440 8 A N 1.714 124.505 122.820 -0.048 0.000 1.851 8 A HA -0.198 4.122 4.320 0.000 0.000 0.216 8 A C 2.425 179.982 177.584 -0.046 0.000 1.195 8 A CA 2.128 54.141 52.037 -0.040 0.000 0.622 8 A CB -1.025 17.959 19.000 -0.026 0.000 0.831 8 A HN 0.345 nan 8.150 nan 0.000 0.444 9 A N -0.630 122.164 122.820 -0.042 0.000 1.892 9 A HA -0.104 4.216 4.320 0.000 0.000 0.218 9 A C 2.255 179.806 177.584 -0.055 0.000 1.188 9 A CA 2.188 54.203 52.037 -0.037 0.000 0.631 9 A CB -1.187 17.797 19.000 -0.028 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.447 10 V N -0.282 119.563 119.914 -0.114 0.000 2.332 10 V HA -0.286 3.834 4.120 0.000 0.000 0.248 10 V C 2.639 178.645 176.094 -0.146 0.000 1.055 10 V CA 2.350 64.525 62.300 -0.209 0.000 1.038 10 V CB -0.842 30.681 31.823 -0.501 0.000 0.651 10 V HN 0.527 nan 8.190 nan 0.000 0.450 11 R N -0.135 120.296 120.500 -0.114 0.000 2.075 11 R HA -0.076 4.264 4.340 0.000 0.000 0.232 11 R C 2.451 178.758 176.300 0.012 0.000 1.126 11 R CA 1.399 57.473 56.100 -0.043 0.000 0.963 11 R CB -0.541 29.731 30.300 -0.046 0.000 0.858 11 R HN 0.543 nan 8.270 nan 0.000 0.435 12 A N 1.100 123.914 122.820 -0.010 0.000 1.877 12 A HA -0.163 4.157 4.320 0.000 0.000 0.216 12 A C 2.088 179.665 177.584 -0.011 0.000 1.186 12 A CA 1.097 53.128 52.037 -0.009 0.000 0.620 12 A CB -0.521 18.470 19.000 -0.014 0.000 0.822 12 A HN 0.276 nan 8.150 nan 0.000 0.443 13 L N -1.312 119.912 121.223 0.003 0.000 2.046 13 L HA -0.147 4.193 4.340 0.000 0.000 0.208 13 L C 2.316 179.169 176.870 -0.027 0.000 1.077 13 L CA 1.954 56.791 54.840 -0.006 0.000 0.747 13 L CB -0.376 41.714 42.059 0.052 0.000 0.896 13 L HN 0.698 nan 8.230 nan 0.000 0.432 14 W N -0.379 120.825 121.300 -0.161 0.000 2.436 14 W HA -0.151 4.509 4.660 -0.000 0.000 0.284 14 W C 2.574 179.012 176.519 -0.135 0.000 1.225 14 W CA 1.216 58.465 57.345 -0.160 0.000 1.271 14 W CB -0.088 29.283 29.460 -0.148 0.000 1.114 14 W HN 0.512 nan 8.180 nan 0.000 0.559 15 S N 0.387 116.055 115.700 -0.054 0.000 2.453 15 S HA -0.137 4.333 4.470 0.000 0.000 0.231 15 S C 1.636 176.115 174.600 -0.200 0.000 1.005 15 S CA 1.042 59.167 58.200 -0.125 0.000 0.949 15 S CB -0.256 62.919 63.200 -0.041 0.000 0.774 15 S HN 0.248 nan 8.310 nan 0.000 0.510 16 K N 0.761 121.036 120.400 -0.209 0.000 2.116 16 K HA 0.226 4.546 4.320 0.000 0.000 0.203 16 K C 2.002 178.369 176.600 -0.387 0.000 1.052 16 K CA 1.464 57.615 56.287 -0.225 0.000 0.952 16 K CB -0.147 32.249 32.500 -0.173 0.000 0.729 16 K HN 0.706 nan 8.250 nan 0.000 0.446 17 I N -3.830 116.365 120.570 -0.625 0.000 4.288 17 I HA 0.240 4.410 4.170 0.000 0.000 0.331 17 I C 1.669 177.260 176.117 -0.877 0.000 1.322 17 I CA 0.241 60.989 61.300 -0.920 0.000 1.149 17 I CB 0.127 37.254 38.000 -1.455 0.000 1.112 17 I HN -0.051 nan 8.210 nan 0.000 0.403 18 G N 3.544 111.602 108.800 -1.237 0.000 2.507 18 G HA2 -0.314 3.646 3.960 0.000 0.000 0.221 18 G HA3 -0.314 3.646 3.960 0.000 0.000 0.221 18 G C 1.628 176.100 174.900 -0.713 0.000 1.119 18 G CA 1.346 45.442 45.100 -1.673 0.000 0.751 18 G HN 0.645 nan 8.290 nan 0.000 0.574 19 K N 0.465 120.607 120.400 -0.429 0.000 2.152 19 K HA -0.052 4.268 4.320 0.000 0.000 0.206 19 K C 1.606 178.130 176.600 -0.128 0.000 1.048 19 K CA 1.569 57.734 56.287 -0.203 0.000 0.933 19 K CB -0.378 32.046 32.500 -0.127 0.000 0.721 19 K HN 0.257 nan 8.250 nan 0.000 0.447 20 S N 1.511 117.140 115.700 -0.118 0.000 2.622 20 S HA 0.021 4.491 4.470 0.000 0.000 0.236 20 S C 1.457 176.057 174.600 -0.000 0.000 0.956 20 S CA 0.156 58.359 58.200 0.005 0.000 0.971 20 S CB 0.489 63.802 63.200 0.189 0.000 0.782 20 S HN 0.466 nan 8.310 nan 0.000 0.468 21 S N 2.522 118.188 115.700 -0.057 0.000 2.387 21 S HA -0.235 4.235 4.470 0.000 0.000 0.230 21 S C 1.363 176.015 174.600 0.086 0.000 1.035 21 S CA 1.561 59.799 58.200 0.063 0.000 1.014 21 S CB -0.308 62.983 63.200 0.151 0.000 0.836 21 S HN 0.376 nan 8.310 nan 0.000 0.466 22 D N 1.474 121.903 120.400 0.049 0.000 2.117 22 D HA 0.120 4.760 4.640 0.000 0.000 0.198 22 D C 2.358 178.678 176.300 0.034 0.000 0.982 22 D CA 1.435 55.459 54.000 0.041 0.000 0.828 22 D CB -0.742 40.072 40.800 0.024 0.000 0.967 22 D HN 0.546 nan 8.370 nan 0.000 0.464 23 A N 0.539 123.376 122.820 0.028 0.000 1.873 23 A HA -0.118 4.202 4.320 0.000 0.000 0.215 23 A C 2.353 179.957 177.584 0.033 0.000 1.186 23 A CA 0.892 52.940 52.037 0.019 0.000 0.616 23 A CB -0.753 18.249 19.000 0.003 0.000 0.823 23 A HN 0.200 nan 8.150 nan 0.000 0.442 24 I N -0.082 120.527 120.570 0.064 0.000 2.208 24 I HA -0.253 3.917 4.170 0.000 0.000 0.245 24 I C 2.672 178.827 176.117 0.063 0.000 1.097 24 I CA 1.291 62.639 61.300 0.079 0.000 1.363 24 I CB -0.612 37.466 38.000 0.130 0.000 1.051 24 I HN 0.394 nan 8.210 nan 0.000 0.413 25 G N 0.653 109.493 108.800 0.066 0.000 2.404 25 G HA2 -0.298 3.662 3.960 0.000 0.000 0.215 25 G HA3 -0.298 3.662 3.960 0.000 0.000 0.215 25 G C 1.463 176.385 174.900 0.036 0.000 1.174 25 G CA 0.919 46.049 45.100 0.050 0.000 0.780 25 G HN 0.463 nan 8.290 nan 0.000 0.537 26 N N 0.828 119.545 118.700 0.029 0.000 2.104 26 N HA -0.171 4.569 4.740 0.000 0.000 0.190 26 N C 1.825 177.346 175.510 0.018 0.000 1.024 26 N CA 1.824 54.885 53.050 0.018 0.000 0.853 26 N CB -0.291 38.199 38.487 0.006 0.000 1.008 26 N HN 0.203 nan 8.380 nan 0.000 0.424 27 D N 0.383 120.794 120.400 0.018 0.000 2.097 27 D HA -0.033 4.607 4.640 0.000 0.000 0.195 27 D C 1.976 178.292 176.300 0.027 0.000 0.989 27 D CA 1.552 55.561 54.000 0.014 0.000 0.827 27 D CB -0.337 40.465 40.800 0.003 0.000 0.966 27 D HN 0.405 nan 8.370 nan 0.000 0.456 28 A N 0.299 123.139 122.820 0.032 0.000 1.883 28 A HA -0.127 4.193 4.320 0.000 0.000 0.217 28 A C 2.537 180.159 177.584 0.065 0.000 1.186 28 A CA 1.289 53.351 52.037 0.042 0.000 0.624 28 A CB -0.941 18.082 19.000 0.038 0.000 0.822 28 A HN 0.371 nan 8.150 nan 0.000 0.444 29 L N -0.606 120.655 121.223 0.064 0.000 2.093 29 L HA -0.137 4.203 4.340 0.000 0.000 0.208 29 L C 2.888 179.794 176.870 0.060 0.000 1.085 29 L CA 1.282 56.168 54.840 0.078 0.000 0.755 29 L CB -0.411 41.700 42.059 0.086 0.000 0.904 29 L HN 0.356 nan 8.230 nan 0.000 0.435 30 S N -0.267 115.458 115.700 0.042 0.000 2.353 30 S HA -0.224 4.246 4.470 0.000 0.000 0.222 30 S C 2.030 176.669 174.600 0.065 0.000 1.035 30 S CA 1.336 59.557 58.200 0.036 0.000 1.025 30 S CB -0.246 62.965 63.200 0.019 0.000 0.902 30 S HN 0.323 nan 8.310 nan 0.000 0.440 31 R N 0.480 121.025 120.500 0.076 0.000 2.096 31 R HA -0.102 4.238 4.340 0.000 0.000 0.240 31 R C 2.515 178.929 176.300 0.190 0.000 1.139 31 R CA 1.714 57.882 56.100 0.113 0.000 0.952 31 R CB -0.368 29.997 30.300 0.109 0.000 0.854 31 R HN 0.411 nan 8.270 nan 0.000 0.436 32 M N 0.811 120.525 119.600 0.191 0.000 2.065 32 M HA -0.188 4.292 4.480 0.000 0.000 0.259 32 M C 2.148 178.621 176.300 0.289 0.000 1.069 32 M CA 1.867 57.321 55.300 0.257 0.000 1.110 32 M CB -0.175 32.522 32.600 0.161 0.000 1.328 32 M HN 0.245 nan 8.290 nan 0.000 0.405 33 I N -2.617 118.065 120.570 0.187 0.000 2.830 33 I HA -0.099 4.071 4.170 0.000 0.000 0.263 33 I C 1.692 177.894 176.117 0.141 0.000 1.230 33 I CA 0.495 61.897 61.300 0.171 0.000 1.480 33 I CB -0.578 37.487 38.000 0.109 0.000 1.095 33 I HN 0.084 nan 8.210 nan 0.000 0.455 34 V N 1.320 121.308 119.914 0.123 0.000 2.331 34 V HA -0.115 4.005 4.120 0.000 0.000 0.242 34 V C 2.559 178.679 176.094 0.043 0.000 1.034 34 V CA 1.474 63.818 62.300 0.074 0.000 1.027 34 V CB 0.005 31.860 31.823 0.054 0.000 0.667 34 V HN 0.320 nan 8.190 nan 0.000 0.457 35 V N -1.253 118.686 119.914 0.042 0.000 2.871 35 V HA -0.075 4.045 4.120 0.000 0.000 0.256 35 V C 0.562 176.419 176.094 -0.394 0.000 1.082 35 V CA 1.142 63.329 62.300 -0.188 0.000 1.105 35 V CB -0.716 30.961 31.823 -0.243 0.000 0.713 35 V HN 0.641 nan 8.190 nan 0.000 0.473 36 Y N -1.296 119.049 120.300 0.076 0.000 2.584 36 Y HA 0.413 4.963 4.550 0.000 0.000 0.358 36 Y C -2.036 173.917 175.900 0.089 0.000 1.028 36 Y CA -2.840 55.307 58.100 0.078 0.000 1.148 36 Y CB 0.482 38.995 38.460 0.089 0.000 1.126 36 Y HN 0.116 nan 8.280 nan 0.000 0.658 37 P HA -0.247 nan 4.420 nan 0.000 0.217 37 P C 1.683 179.065 177.300 0.137 0.000 1.148 37 P CA 1.586 64.763 63.100 0.129 0.000 0.828 37 P CB 0.341 32.085 31.700 0.074 0.000 0.783 38 Q N -0.029 119.854 119.800 0.138 0.000 2.297 38 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 38 Q C 1.333 177.414 176.000 0.134 0.000 0.981 38 Q CA 2.318 58.186 55.803 0.108 0.000 0.876 38 Q CB -1.893 26.906 28.738 0.101 0.000 0.921 38 Q HN 0.311 nan 8.270 nan 0.000 0.446 39 T N -1.976 112.709 114.554 0.219 0.000 3.113 39 T HA 0.080 4.430 4.350 0.000 0.000 0.263 39 T C 1.471 176.397 174.700 0.377 0.000 1.143 39 T CA 0.489 62.779 62.100 0.317 0.000 1.090 39 T CB 0.038 69.099 68.868 0.322 0.000 0.922 39 T HN 0.311 nan 8.240 nan 0.000 0.521 40 K N 0.884 121.443 120.400 0.265 0.000 2.288 40 K HA 0.065 4.385 4.320 0.000 0.000 0.201 40 K C 2.125 178.812 176.600 0.144 0.000 1.048 40 K CA 1.170 57.630 56.287 0.288 0.000 0.956 40 K CB -0.540 32.067 32.500 0.179 0.000 0.746 40 K HN 0.610 nan 8.250 nan 0.000 0.461 41 I N -1.689 118.868 120.570 -0.021 0.000 2.248 41 I HA -0.306 3.864 4.170 0.000 0.000 0.248 41 I C 1.549 177.487 176.117 -0.300 0.000 1.107 41 I CA 1.617 62.800 61.300 -0.194 0.000 1.373 41 I CB -0.774 37.017 38.000 -0.347 0.000 1.055 41 I HN -0.004 nan 8.210 nan 0.000 0.418 42 Y N -0.045 120.082 120.300 -0.289 0.000 2.616 42 Y HA 0.095 4.645 4.550 0.000 0.000 0.296 42 Y C 0.969 176.281 175.900 -0.981 0.000 1.154 42 Y CA 0.751 58.480 58.100 -0.619 0.000 1.325 42 Y CB -0.412 37.481 38.460 -0.945 0.000 1.007 42 Y HN 0.182 nan 8.280 nan 0.000 0.542 43 F N -2.362 117.434 119.950 -0.258 0.000 2.775 43 F HA 0.177 4.704 4.527 -0.000 0.000 0.313 43 F C 1.448 176.831 175.800 -0.695 0.000 1.121 43 F CA -0.463 57.150 58.000 -0.645 0.000 1.206 43 F CB -0.308 38.594 39.000 -0.165 0.000 1.052 43 F HN -0.156 nan 8.300 nan 0.000 0.524 44 S N -0.624 114.798 115.700 -0.464 0.000 2.727 44 S HA -0.089 4.381 4.470 0.000 0.000 0.226 44 S C 0.848 175.428 174.600 -0.033 0.000 0.963 44 S CA 0.464 58.592 58.200 -0.119 0.000 0.950 44 S CB -1.129 62.078 63.200 0.011 0.000 0.779 44 S HN 0.542 nan 8.310 nan 0.000 0.532 45 H N -2.455 116.645 119.070 0.050 0.000 2.785 45 H HA 0.335 4.891 4.556 -0.000 0.000 0.268 45 H C -0.870 174.588 175.328 0.218 0.000 1.153 45 H CA -0.815 55.266 56.048 0.056 0.000 1.111 45 H CB -0.235 29.497 29.762 -0.051 0.000 1.633 45 H HN 0.370 nan 8.280 nan 0.000 0.576 46 W N 3.287 124.554 121.300 -0.055 0.000 2.666 46 W HA 0.387 5.047 4.660 -0.000 0.000 0.334 46 W C -1.890 174.632 176.519 0.005 0.000 1.051 46 W CA -2.843 54.500 57.345 -0.002 0.000 1.224 46 W CB 1.717 31.171 29.460 -0.011 0.000 1.405 46 W HN -0.103 nan 8.180 nan 0.000 0.513 47 P HA 0.065 nan 4.420 nan 0.000 0.255 47 P C -0.477 176.813 177.300 -0.016 0.000 1.357 47 P CA 0.690 63.819 63.100 0.049 0.000 0.839 47 P CB 0.332 32.039 31.700 0.012 0.000 1.356 48 D N -0.068 120.316 120.400 -0.027 0.000 2.978 48 D HA 0.053 4.693 4.640 0.000 0.000 0.268 48 D C 0.109 176.404 176.300 -0.008 0.000 1.252 48 D CA -0.407 53.554 54.000 -0.064 0.000 0.771 48 D CB 0.428 41.128 40.800 -0.167 0.000 1.361 48 D HN -0.098 nan 8.370 nan 0.000 0.558 49 V N -0.341 119.609 119.914 0.059 0.000 2.052 49 V HA 0.415 4.535 4.120 0.000 0.000 0.281 49 V C -0.071 176.048 176.094 0.041 0.000 1.668 49 V CA 0.108 62.459 62.300 0.085 0.000 1.621 49 V CB -1.023 30.870 31.823 0.117 0.000 1.488 49 V HN 0.465 nan 8.190 nan 0.000 0.513 50 T N 0.175 114.733 114.554 0.006 0.000 2.885 50 T HA 0.533 4.883 4.350 0.000 0.000 0.322 50 T C -3.183 171.506 174.700 -0.019 0.000 1.387 50 T CA -1.576 60.525 62.100 -0.000 0.000 1.041 50 T CB 1.800 70.666 68.868 -0.002 0.000 1.287 50 T HN 0.144 nan 8.240 nan 0.000 0.491 51 P HA 0.185 nan 4.420 nan 0.000 0.271 51 P C 1.252 178.537 177.300 -0.026 0.000 1.212 51 P CA 1.195 64.289 63.100 -0.011 0.000 0.788 51 P CB -0.112 31.588 31.700 -0.000 0.000 0.865 52 G N 0.144 108.929 108.800 -0.025 0.000 2.402 52 G HA2 -0.281 3.679 3.960 0.000 0.000 0.300 52 G HA3 -0.281 3.679 3.960 0.000 0.000 0.300 52 G C 0.457 175.326 174.900 -0.052 0.000 0.987 52 G CA 0.686 45.767 45.100 -0.032 0.000 0.881 52 G HN 0.811 nan 8.290 nan 0.000 0.512 53 S N 0.084 115.740 115.700 -0.074 0.000 2.614 53 S HA 0.577 5.047 4.470 0.000 0.000 0.265 53 S C 0.045 174.560 174.600 -0.142 0.000 1.303 53 S CA -0.582 57.549 58.200 -0.115 0.000 1.000 53 S CB 1.783 64.893 63.200 -0.150 0.000 0.935 53 S HN 0.018 nan 8.310 nan 0.000 0.551 54 P HA -0.100 nan 4.420 nan 0.000 0.216 54 P C 0.624 177.777 177.300 -0.244 0.000 1.150 54 P CA 1.590 64.587 63.100 -0.171 0.000 0.837 54 P CB -0.290 31.307 31.700 -0.172 0.000 0.786 55 N N -0.943 117.490 118.700 -0.446 0.000 2.300 55 N HA -0.035 4.705 4.740 0.000 0.000 0.179 55 N C 1.700 177.007 175.510 -0.338 0.000 1.016 55 N CA 0.141 52.755 53.050 -0.727 0.000 0.876 55 N CB -0.299 37.010 38.487 -1.964 0.000 0.979 55 N HN -0.046 nan 8.380 nan 0.000 0.432 56 I N 1.622 122.057 120.570 -0.225 0.000 2.493 56 I HA -0.138 4.032 4.170 0.000 0.000 0.254 56 I C 1.866 177.975 176.117 -0.013 0.000 1.160 56 I CA 1.289 62.549 61.300 -0.067 0.000 1.445 56 I CB -0.436 37.519 38.000 -0.074 0.000 1.086 56 I HN 0.083 nan 8.210 nan 0.000 0.433 57 K N 0.093 120.464 120.400 -0.047 0.000 2.103 57 K HA -0.041 4.279 4.320 0.000 0.000 0.204 57 K C 2.141 178.748 176.600 0.012 0.000 1.052 57 K CA 1.187 57.462 56.287 -0.020 0.000 0.945 57 K CB 0.043 32.518 32.500 -0.040 0.000 0.722 57 K HN 0.267 nan 8.250 nan 0.000 0.443 58 A N 0.740 123.565 122.820 0.009 0.000 1.832 58 A HA -0.215 4.105 4.320 0.000 0.000 0.214 58 A C 2.037 179.721 177.584 0.167 0.000 1.200 58 A CA 1.516 53.596 52.037 0.072 0.000 0.610 58 A CB -1.055 17.981 19.000 0.060 0.000 0.842 58 A HN 0.407 nan 8.150 nan 0.000 0.444 59 H N -0.355 118.810 119.070 0.158 0.000 2.352 59 H HA -0.140 4.416 4.556 0.000 0.000 0.299 59 H C 2.263 177.679 175.328 0.147 0.000 1.097 59 H CA 1.565 57.747 56.048 0.223 0.000 1.311 59 H CB -0.324 29.636 29.762 0.330 0.000 1.377 59 H HN 0.452 nan 8.280 nan 0.000 0.504 60 G N 0.745 109.584 108.800 0.066 0.000 2.476 60 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 60 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 60 G C 1.879 176.774 174.900 -0.009 0.000 1.164 60 G CA 0.887 45.986 45.100 -0.001 0.000 0.768 60 G HN 0.337 nan 8.290 nan 0.000 0.560 61 K N 0.352 120.767 120.400 0.025 0.000 2.032 61 K HA -0.096 4.224 4.320 0.000 0.000 0.209 61 K C 2.635 179.252 176.600 0.027 0.000 1.048 61 K CA 1.629 57.938 56.287 0.037 0.000 0.927 61 K CB -0.111 32.417 32.500 0.047 0.000 0.712 61 K HN 0.247 nan 8.250 nan 0.000 0.441 62 K N 0.051 120.461 120.400 0.017 0.000 2.097 62 K HA -0.086 4.234 4.320 0.000 0.000 0.205 62 K C 1.993 178.572 176.600 -0.034 0.000 1.050 62 K CA 1.096 57.395 56.287 0.019 0.000 0.938 62 K CB -0.040 32.504 32.500 0.073 0.000 0.718 62 K HN -0.057 nan 8.250 nan 0.000 0.442 63 V N 1.414 121.246 119.914 -0.135 0.000 2.295 63 V HA -0.226 3.894 4.120 0.000 0.000 0.246 63 V C 2.195 178.255 176.094 -0.055 0.000 1.049 63 V CA 1.489 63.708 62.300 -0.134 0.000 1.024 63 V CB -0.304 31.393 31.823 -0.211 0.000 0.648 63 V HN 0.359 nan 8.190 nan 0.000 0.447 64 M N 0.268 119.866 119.600 -0.003 0.000 2.476 64 M HA 0.011 4.491 4.480 0.000 0.000 0.262 64 M C 2.208 178.550 176.300 0.070 0.000 1.079 64 M CA 1.467 56.807 55.300 0.066 0.000 1.104 64 M CB -1.680 31.012 32.600 0.153 0.000 1.409 64 M HN 0.433 nan 8.290 nan 0.000 0.467 65 G N -0.004 108.824 108.800 0.046 0.000 2.408 65 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 65 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 65 G C 1.575 176.473 174.900 -0.003 0.000 1.150 65 G CA 0.911 46.038 45.100 0.044 0.000 0.776 65 G HN 0.533 nan 8.290 nan 0.000 0.542 66 G N 1.085 109.865 108.800 -0.034 0.000 2.403 66 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 66 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 66 G C 1.639 176.463 174.900 -0.127 0.000 1.154 66 G CA 0.756 45.812 45.100 -0.073 0.000 0.784 66 G HN 0.300 nan 8.290 nan 0.000 0.538 67 I N 1.991 122.468 120.570 -0.155 0.000 2.226 67 I HA -0.114 4.056 4.170 0.000 0.000 0.245 67 I C 3.207 179.072 176.117 -0.420 0.000 1.100 67 I CA 1.146 62.292 61.300 -0.256 0.000 1.374 67 I CB -1.396 36.427 38.000 -0.295 0.000 1.057 67 I HN 0.250 nan 8.210 nan 0.000 0.413 68 A N 0.858 123.482 122.820 -0.327 0.000 1.902 68 A HA -0.202 4.118 4.320 0.000 0.000 0.217 68 A C 2.338 179.818 177.584 -0.173 0.000 1.181 68 A CA 1.466 53.338 52.037 -0.275 0.000 0.623 68 A CB -0.875 18.205 19.000 0.135 0.000 0.818 68 A HN 0.373 nan 8.150 nan 0.000 0.443 69 L N -0.208 120.957 121.223 -0.096 0.000 2.027 69 L HA -0.019 4.321 4.340 0.000 0.000 0.206 69 L C 2.675 179.505 176.870 -0.067 0.000 1.074 69 L CA 2.181 56.985 54.840 -0.060 0.000 0.745 69 L CB -0.849 41.185 42.059 -0.042 0.000 0.898 69 L HN 0.334 nan 8.230 nan 0.000 0.433 70 A N -1.155 121.618 122.820 -0.078 0.000 1.978 70 A HA -0.162 4.158 4.320 0.000 0.000 0.220 70 A C 2.227 179.870 177.584 0.098 0.000 1.170 70 A CA 2.033 54.062 52.037 -0.014 0.000 0.636 70 A CB -1.062 17.885 19.000 -0.088 0.000 0.810 70 A HN 0.346 nan 8.150 nan 0.000 0.448 71 V N 0.396 120.286 119.914 -0.040 0.000 2.323 71 V HA -0.202 3.918 4.120 0.000 0.000 0.244 71 V C 2.933 178.965 176.094 -0.104 0.000 1.041 71 V CA 2.230 64.417 62.300 -0.188 0.000 1.025 71 V CB -0.903 30.632 31.823 -0.479 0.000 0.656 71 V HN 0.804 nan 8.190 nan 0.000 0.451 72 S N -0.162 115.492 115.700 -0.076 0.000 2.423 72 S HA -0.146 4.324 4.470 0.000 0.000 0.231 72 S C 1.574 176.162 174.600 -0.021 0.000 1.014 72 S CA 0.973 59.153 58.200 -0.033 0.000 0.965 72 S CB -0.185 63.007 63.200 -0.014 0.000 0.785 72 S HN 0.434 nan 8.310 nan 0.000 0.495 73 K N 1.054 121.444 120.400 -0.016 0.000 2.437 73 K HA 0.425 4.745 4.320 0.000 0.000 0.205 73 K C 1.176 177.784 176.600 0.012 0.000 1.026 73 K CA -0.333 55.949 56.287 -0.008 0.000 1.153 73 K CB -0.586 31.902 32.500 -0.020 0.000 0.863 73 K HN 0.400 nan 8.250 nan 0.000 0.502 74 I N 1.066 121.651 120.570 0.025 0.000 2.423 74 I HA -0.262 3.908 4.170 0.000 0.000 0.254 74 I C 0.435 176.572 176.117 0.033 0.000 1.151 74 I CA 1.483 62.819 61.300 0.061 0.000 1.421 74 I CB 0.259 38.256 38.000 -0.005 0.000 1.079 74 I HN 0.170 nan 8.210 nan 0.000 0.431 75 D N 0.315 120.720 120.400 0.008 0.000 2.355 75 D HA -0.050 4.590 4.640 0.000 0.000 0.218 75 D C 0.105 176.405 176.300 -0.001 0.000 1.004 75 D CA 0.805 54.807 54.000 0.002 0.000 0.880 75 D CB 0.210 41.008 40.800 -0.004 0.000 0.911 75 D HN 0.288 nan 8.370 nan 0.000 0.528 76 D N -0.107 120.291 120.400 -0.003 0.000 2.684 76 D HA 0.021 4.661 4.640 0.000 0.000 0.233 76 D C 1.057 177.343 176.300 -0.024 0.000 1.374 76 D CA -0.192 53.800 54.000 -0.013 0.000 0.906 76 D CB -0.118 40.674 40.800 -0.014 0.000 1.526 76 D HN -0.100 nan 8.370 nan 0.000 0.518 77 L N 1.748 122.951 121.223 -0.033 0.000 2.046 77 L HA -0.118 4.222 4.340 0.000 0.000 0.208 77 L C 2.547 179.372 176.870 -0.076 0.000 1.077 77 L CA 1.309 56.110 54.840 -0.065 0.000 0.747 77 L CB -0.200 41.798 42.059 -0.101 0.000 0.896 77 L HN 0.261 nan 8.230 nan 0.000 0.432 78 K N -0.187 120.173 120.400 -0.067 0.000 2.020 78 K HA -0.205 4.115 4.320 0.000 0.000 0.212 78 K C 1.974 178.545 176.600 -0.049 0.000 1.050 78 K CA 2.211 58.461 56.287 -0.062 0.000 0.929 78 K CB -0.208 32.263 32.500 -0.048 0.000 0.714 78 K HN 0.149 nan 8.250 nan 0.000 0.443 79 T N -0.418 114.114 114.554 -0.037 0.000 2.857 79 T HA -0.030 4.320 4.350 0.000 0.000 0.266 79 T C 1.743 176.424 174.700 -0.032 0.000 1.048 79 T CA 1.198 63.281 62.100 -0.029 0.000 1.139 79 T CB -0.381 68.475 68.868 -0.021 0.000 0.874 79 T HN 0.555 nan 8.240 nan 0.000 0.455 80 G N 0.860 109.639 108.800 -0.036 0.000 2.443 80 G HA2 -0.004 3.956 3.960 0.000 0.000 0.219 80 G HA3 -0.004 3.956 3.960 0.000 0.000 0.219 80 G C 1.073 175.946 174.900 -0.046 0.000 1.131 80 G CA 0.328 45.406 45.100 -0.036 0.000 0.775 80 G HN 0.477 nan 8.290 nan 0.000 0.547 81 L N 0.365 121.550 121.223 -0.063 0.000 3.066 81 L HA 0.280 4.620 4.340 0.000 0.000 0.265 81 L C 1.958 178.792 176.870 -0.060 0.000 1.232 81 L CA -0.269 54.527 54.840 -0.073 0.000 1.031 81 L CB 0.326 42.313 42.059 -0.121 0.000 1.379 81 L HN 0.159 nan 8.230 nan 0.000 0.563 82 M N -0.996 118.575 119.600 -0.048 0.000 2.108 82 M HA -0.177 4.303 4.480 0.000 0.000 0.261 82 M C 1.760 178.036 176.300 -0.041 0.000 1.066 82 M CA 1.819 57.092 55.300 -0.044 0.000 1.107 82 M CB -0.649 31.927 32.600 -0.040 0.000 1.356 82 M HN 0.033 nan 8.290 nan 0.000 0.406 83 E N 1.022 121.202 120.200 -0.032 0.000 2.058 83 E HA -0.168 4.182 4.350 0.000 0.000 0.194 83 E C 2.003 178.601 176.600 -0.003 0.000 0.997 83 E CA 1.195 57.580 56.400 -0.024 0.000 0.801 83 E CB -0.571 29.120 29.700 -0.014 0.000 0.746 83 E HN 0.252 nan 8.360 nan 0.000 0.450 84 L N 0.564 121.794 121.223 0.011 0.000 2.046 84 L HA -0.168 4.172 4.340 0.000 0.000 0.208 84 L C 2.361 179.301 176.870 0.117 0.000 1.077 84 L CA 1.705 56.586 54.840 0.068 0.000 0.747 84 L CB -1.092 40.984 42.059 0.029 0.000 0.896 84 L HN 0.120 nan 8.230 nan 0.000 0.432 85 S N -0.922 114.804 115.700 0.044 0.000 2.380 85 S HA -0.289 4.181 4.470 0.000 0.000 0.229 85 S C 2.033 176.709 174.600 0.127 0.000 1.043 85 S CA 1.821 60.072 58.200 0.084 0.000 1.038 85 S CB -0.176 63.033 63.200 0.015 0.000 0.872 85 S HN 0.522 nan 8.310 nan 0.000 0.456 86 E N 0.624 120.813 120.200 -0.018 0.000 2.152 86 E HA -0.096 4.254 4.350 0.000 0.000 0.192 86 E C 2.401 178.965 176.600 -0.059 0.000 0.983 86 E CA 1.137 57.437 56.400 -0.167 0.000 0.818 86 E CB -0.156 29.361 29.700 -0.304 0.000 0.758 86 E HN 0.613 nan 8.360 nan 0.000 0.467 87 Q N -0.464 119.346 119.800 0.016 0.000 2.030 87 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 87 Q C 1.976 177.967 176.000 -0.016 0.000 0.986 87 Q CA 1.876 57.673 55.803 -0.009 0.000 0.843 87 Q CB -0.792 27.927 28.738 -0.032 0.000 0.904 87 Q HN 0.538 nan 8.270 nan 0.000 0.420 88 H N 0.973 120.105 119.070 0.104 0.000 2.491 88 H HA 0.079 4.635 4.556 -0.000 0.000 0.290 88 H C 1.876 177.255 175.328 0.085 0.000 1.050 88 H CA 1.034 57.177 56.048 0.158 0.000 1.309 88 H CB -0.065 29.901 29.762 0.340 0.000 1.392 88 H HN 0.412 nan 8.280 nan 0.000 0.554 89 A N 0.292 123.214 122.820 0.171 0.000 1.935 89 A HA -0.105 4.215 4.320 0.000 0.000 0.211 89 A C 1.792 179.352 177.584 -0.039 0.000 1.388 89 A CA 1.032 52.994 52.037 -0.125 0.000 0.600 89 A CB -1.131 17.904 19.000 0.059 0.000 1.011 89 A HN 0.484 nan 8.150 nan 0.000 0.481 90 Y N -0.373 119.848 120.300 -0.131 0.000 2.293 90 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 90 Y C 2.622 178.462 175.900 -0.100 0.000 1.137 90 Y CA 1.444 59.478 58.100 -0.109 0.000 1.202 90 Y CB -0.042 38.383 38.460 -0.059 0.000 0.990 90 Y HN 0.407 nan 8.280 nan 0.000 0.537 91 K N 0.743 121.187 120.400 0.073 0.000 2.057 91 K HA -0.028 4.292 4.320 0.000 0.000 0.209 91 K C 1.867 178.433 176.600 -0.057 0.000 1.028 91 K CA 0.594 56.879 56.287 -0.004 0.000 0.950 91 K CB -0.266 32.219 32.500 -0.025 0.000 0.784 91 K HN 0.085 nan 8.250 nan 0.000 0.448 92 L N 0.442 121.613 121.223 -0.087 0.000 2.027 92 L HA 0.003 4.343 4.340 0.000 0.000 0.206 92 L C 0.646 177.479 176.870 -0.060 0.000 1.074 92 L CA 0.734 55.506 54.840 -0.115 0.000 0.745 92 L CB -0.264 41.667 42.059 -0.213 0.000 0.898 92 L HN 0.345 nan 8.230 nan 0.000 0.433 93 R N -0.009 120.451 120.500 -0.066 0.000 3.201 93 R HA -0.120 4.220 4.340 0.000 0.000 0.254 93 R C -1.117 175.195 176.300 0.021 0.000 0.978 93 R CA -0.156 55.886 56.100 -0.097 0.000 0.661 93 R CB -1.672 28.584 30.300 -0.074 0.000 1.170 93 R HN 0.107 nan 8.270 nan 0.000 0.430 94 V N 1.367 121.284 119.914 0.006 0.000 2.407 94 V HA 0.093 4.213 4.120 0.000 0.000 0.278 94 V C 0.782 176.859 176.094 -0.028 0.000 1.037 94 V CA -0.531 61.657 62.300 -0.185 0.000 0.900 94 V CB 1.632 33.139 31.823 -0.528 0.000 0.983 94 V HN 0.183 nan 8.190 nan 0.000 0.459 95 D N 7.004 127.428 120.400 0.041 0.000 2.487 95 D HA 0.056 4.696 4.640 0.000 0.000 0.243 95 D C -1.547 174.629 176.300 -0.206 0.000 1.154 95 D CA -1.370 52.655 54.000 0.041 0.000 0.876 95 D CB 1.919 42.771 40.800 0.087 0.000 1.161 95 D HN 0.241 nan 8.370 nan 0.000 0.478 96 P HA -0.156 nan 4.420 nan 0.000 0.219 96 P C 1.337 178.477 177.300 -0.267 0.000 1.146 96 P CA 1.159 64.057 63.100 -0.337 0.000 0.808 96 P CB 0.039 31.674 31.700 -0.108 0.000 0.779 97 S N -1.132 114.481 115.700 -0.146 0.000 2.419 97 S HA -0.174 4.296 4.470 0.000 0.000 0.235 97 S C 1.815 176.343 174.600 -0.119 0.000 1.019 97 S CA 1.082 59.232 58.200 -0.082 0.000 0.982 97 S CB -1.269 61.912 63.200 -0.031 0.000 0.789 97 S HN 0.166 nan 8.310 nan 0.000 0.490 98 N N 0.995 119.560 118.700 -0.225 0.000 2.309 98 N HA 0.012 4.752 4.740 0.000 0.000 0.182 98 N C 1.112 176.517 175.510 -0.174 0.000 1.018 98 N CA 1.090 54.009 53.050 -0.219 0.000 0.876 98 N CB -0.454 37.866 38.487 -0.278 0.000 0.972 98 N HN 0.416 nan 8.380 nan 0.000 0.434 99 F N 1.994 121.888 119.950 -0.095 0.000 2.134 99 F HA -0.096 4.432 4.527 0.000 0.000 0.299 99 F C 2.236 177.981 175.800 -0.092 0.000 1.097 99 F CA 0.922 58.855 58.000 -0.112 0.000 1.264 99 F CB -0.587 38.321 39.000 -0.153 0.000 1.001 99 F HN -0.045 nan 8.300 nan 0.000 0.479 100 K N 0.272 120.724 120.400 0.087 0.000 2.097 100 K HA -0.132 4.188 4.320 0.000 0.000 0.206 100 K C 2.071 178.668 176.600 -0.004 0.000 1.049 100 K CA 1.387 57.698 56.287 0.040 0.000 0.933 100 K CB -0.372 32.138 32.500 0.017 0.000 0.717 100 K HN 0.246 nan 8.250 nan 0.000 0.442 101 I N 0.497 121.006 120.570 -0.102 0.000 2.202 101 I HA -0.236 3.934 4.170 0.000 0.000 0.242 101 I C 2.177 178.201 176.117 -0.155 0.000 1.091 101 I CA 0.648 61.769 61.300 -0.299 0.000 1.368 101 I CB -0.210 37.461 38.000 -0.548 0.000 1.058 101 I HN 0.131 nan 8.210 nan 0.000 0.410 102 L N 1.378 122.573 121.223 -0.047 0.000 2.046 102 L HA -0.191 4.149 4.340 0.000 0.000 0.208 102 L C 2.087 178.984 176.870 0.045 0.000 1.077 102 L CA 1.907 56.765 54.840 0.029 0.000 0.747 102 L CB -1.269 40.845 42.059 0.091 0.000 0.896 102 L HN 0.196 nan 8.230 nan 0.000 0.432 103 N N -0.668 118.066 118.700 0.055 0.000 2.069 103 N HA -0.256 4.484 4.740 0.000 0.000 0.191 103 N C 1.919 177.479 175.510 0.083 0.000 1.031 103 N CA 1.687 54.769 53.050 0.054 0.000 0.852 103 N CB -0.577 37.941 38.487 0.050 0.000 1.018 103 N HN 0.625 nan 8.380 nan 0.000 0.423 104 H N 0.224 119.311 119.070 0.028 0.000 2.290 104 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 104 H C 1.882 177.244 175.328 0.057 0.000 1.087 104 H CA 2.046 58.131 56.048 0.061 0.000 1.291 104 H CB -0.533 29.271 29.762 0.069 0.000 1.369 104 H HN 0.180 nan 8.280 nan 0.000 0.492 105 C N -0.052 119.262 119.300 0.024 0.000 2.419 105 C HA -0.051 4.409 4.460 0.000 0.000 0.281 105 C C 2.894 177.841 174.990 -0.073 0.000 1.336 105 C CA 0.898 59.905 59.018 -0.018 0.000 1.770 105 C CB -1.098 26.698 27.740 0.092 0.000 1.929 105 C HN 0.599 nan 8.230 nan 0.000 0.509 106 I N 0.254 120.793 120.570 -0.051 0.000 2.500 106 I HA -0.137 4.033 4.170 0.000 0.000 0.252 106 I C 2.247 178.278 176.117 -0.143 0.000 1.142 106 I CA 1.244 62.512 61.300 -0.053 0.000 1.451 106 I CB -0.216 37.781 38.000 -0.005 0.000 1.093 106 I HN 0.317 nan 8.210 nan 0.000 0.430 107 L N -0.445 120.667 121.223 -0.185 0.000 2.109 107 L HA -0.141 4.199 4.340 0.000 0.000 0.207 107 L C 2.543 179.165 176.870 -0.413 0.000 1.086 107 L CA 0.766 55.406 54.840 -0.334 0.000 0.760 107 L CB -0.590 41.378 42.059 -0.151 0.000 0.910 107 L HN 0.072 nan 8.230 nan 0.000 0.437 108 V N -0.452 119.276 119.914 -0.310 0.000 2.295 108 V HA -0.235 3.885 4.120 0.000 0.000 0.246 108 V C 2.478 178.467 176.094 -0.175 0.000 1.049 108 V CA 1.475 63.640 62.300 -0.226 0.000 1.024 108 V CB -0.184 31.518 31.823 -0.202 0.000 0.648 108 V HN 0.169 nan 8.190 nan 0.000 0.447 109 V N -0.085 119.741 119.914 -0.146 0.000 2.255 109 V HA -0.295 3.825 4.120 0.000 0.000 0.247 109 V C 2.214 178.243 176.094 -0.109 0.000 1.051 109 V CA 2.426 64.669 62.300 -0.095 0.000 1.018 109 V CB -0.552 31.244 31.823 -0.045 0.000 0.641 109 V HN 0.430 nan 8.190 nan 0.000 0.445 110 I N -0.110 120.360 120.570 -0.167 0.000 2.248 110 I HA -0.284 3.886 4.170 0.000 0.000 0.248 110 I C 2.719 178.722 176.117 -0.190 0.000 1.107 110 I CA 1.862 63.084 61.300 -0.129 0.000 1.373 110 I CB -0.370 37.404 38.000 -0.377 0.000 1.055 110 I HN 0.301 nan 8.210 nan 0.000 0.418 111 S N 0.006 115.470 115.700 -0.393 0.000 2.368 111 S HA -0.207 4.263 4.470 0.000 0.000 0.225 111 S C 2.216 176.782 174.600 -0.056 0.000 1.030 111 S CA 2.139 60.237 58.200 -0.169 0.000 0.999 111 S CB -0.437 62.706 63.200 -0.095 0.000 0.844 111 S HN 0.667 nan 8.310 nan 0.000 0.459 112 T N -0.280 114.222 114.554 -0.087 0.000 2.833 112 T HA -0.027 4.323 4.350 0.000 0.000 0.269 112 T C 1.701 176.321 174.700 -0.134 0.000 1.054 112 T CA 1.359 63.411 62.100 -0.080 0.000 1.135 112 T CB -0.316 68.507 68.868 -0.076 0.000 0.869 112 T HN 0.421 nan 8.240 nan 0.000 0.466 113 M N -0.753 118.731 119.600 -0.194 0.000 2.534 113 M HA 0.342 4.822 4.480 0.000 0.000 0.263 113 M C -0.017 175.838 176.300 -0.743 0.000 1.152 113 M CA 0.586 55.594 55.300 -0.486 0.000 1.145 113 M CB 0.591 32.858 32.600 -0.556 0.000 1.333 113 M HN 0.190 nan 8.290 nan 0.000 0.477 114 F N -0.013 119.907 119.950 -0.051 0.000 2.566 114 F HA 0.314 4.841 4.527 0.000 0.000 0.347 114 F C -1.862 173.970 175.800 0.053 0.000 1.515 114 F CA -1.654 56.341 58.000 -0.008 0.000 1.103 114 F CB 0.063 39.056 39.000 -0.013 0.000 1.385 114 F HN -0.112 nan 8.300 nan 0.000 0.560 115 P HA -0.183 nan 4.420 nan 0.000 0.220 115 P C 0.998 178.394 177.300 0.160 0.000 1.148 115 P CA 1.451 64.646 63.100 0.159 0.000 0.803 115 P CB 0.256 32.005 31.700 0.082 0.000 0.782 116 K N 0.363 120.845 120.400 0.138 0.000 2.062 116 K HA -0.085 4.235 4.320 0.000 0.000 0.205 116 K C 1.881 178.555 176.600 0.122 0.000 1.051 116 K CA 1.236 57.588 56.287 0.108 0.000 0.941 116 K CB -0.472 32.078 32.500 0.083 0.000 0.719 116 K HN 0.148 nan 8.250 nan 0.000 0.440 117 E N 0.832 121.133 120.200 0.168 0.000 2.112 117 E HA -0.064 4.286 4.350 0.000 0.000 0.190 117 E C 0.499 177.220 176.600 0.202 0.000 0.979 117 E CA 0.416 56.908 56.400 0.153 0.000 0.814 117 E CB -0.175 29.608 29.700 0.139 0.000 0.762 117 E HN 0.107 nan 8.360 nan 0.000 0.460 118 F N 3.161 123.157 119.950 0.076 0.000 2.662 118 F HA 0.083 4.610 4.527 -0.000 0.000 0.365 118 F C 0.372 176.213 175.800 0.068 0.000 1.222 118 F CA -0.588 57.448 58.000 0.060 0.000 1.315 118 F CB -1.016 38.016 39.000 0.053 0.000 1.711 118 F HN -0.164 nan 8.300 nan 0.000 0.651 119 T N 0.803 115.319 114.554 -0.063 0.000 2.748 119 T HA 0.165 4.515 4.350 0.000 0.000 0.304 119 T C -1.508 173.061 174.700 -0.220 0.000 1.041 119 T CA -1.302 60.741 62.100 -0.095 0.000 1.033 119 T CB 0.872 69.714 68.868 -0.043 0.000 0.995 119 T HN 0.126 nan 8.240 nan 0.000 0.536 120 P HA -0.028 nan 4.420 nan 0.000 0.217 120 P C 1.311 178.530 177.300 -0.136 0.000 1.150 120 P CA 0.998 64.019 63.100 -0.132 0.000 0.832 120 P CB 0.013 31.665 31.700 -0.081 0.000 0.787 121 E N -0.274 119.867 120.200 -0.099 0.000 2.077 121 E HA -0.139 4.211 4.350 0.000 0.000 0.193 121 E C 2.132 178.687 176.600 -0.074 0.000 0.989 121 E CA 1.527 57.884 56.400 -0.072 0.000 0.800 121 E CB -0.873 28.799 29.700 -0.047 0.000 0.746 121 E HN 0.152 nan 8.360 nan 0.000 0.452 122 A N 0.109 122.866 122.820 -0.105 0.000 1.968 122 A HA -0.202 4.118 4.320 0.000 0.000 0.217 122 A C 1.949 179.474 177.584 -0.099 0.000 1.169 122 A CA 1.659 53.651 52.037 -0.074 0.000 0.638 122 A CB -0.689 18.293 19.000 -0.031 0.000 0.812 122 A HN 0.432 nan 8.150 nan 0.000 0.446 123 H N -1.234 117.538 119.070 -0.496 0.000 2.276 123 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 123 H C 2.130 177.395 175.328 -0.105 0.000 1.073 123 H CA 1.592 57.331 56.048 -0.515 0.000 1.311 123 H CB -0.029 29.297 29.762 -0.725 0.000 1.379 123 H HN 0.187 nan 8.280 nan 0.000 0.494 124 V N 0.149 120.048 119.914 -0.024 0.000 2.332 124 V HA -0.256 3.864 4.120 0.000 0.000 0.248 124 V C 2.315 178.438 176.094 0.048 0.000 1.055 124 V CA 2.342 64.623 62.300 -0.031 0.000 1.038 124 V CB -0.468 31.307 31.823 -0.080 0.000 0.651 124 V HN 0.486 nan 8.190 nan 0.000 0.450 125 S N -0.319 115.406 115.700 0.041 0.000 2.368 125 S HA -0.154 4.316 4.470 0.000 0.000 0.225 125 S C 1.703 176.379 174.600 0.128 0.000 1.030 125 S CA 1.824 60.059 58.200 0.057 0.000 0.999 125 S CB -0.382 62.828 63.200 0.017 0.000 0.844 125 S HN 0.504 nan 8.310 nan 0.000 0.459 126 L N 1.869 123.194 121.223 0.171 0.000 2.109 126 L HA -0.053 4.287 4.340 0.000 0.000 0.207 126 L C 1.921 178.975 176.870 0.306 0.000 1.086 126 L CA 1.705 56.711 54.840 0.275 0.000 0.760 126 L CB -0.655 41.611 42.059 0.344 0.000 0.910 126 L HN 0.163 nan 8.230 nan 0.000 0.437 127 D N -0.557 120.009 120.400 0.276 0.000 2.104 127 D HA -0.229 4.411 4.640 0.000 0.000 0.194 127 D C 2.100 178.485 176.300 0.141 0.000 0.994 127 D CA 1.552 55.688 54.000 0.226 0.000 0.830 127 D CB 0.056 40.991 40.800 0.224 0.000 0.959 127 D HN 0.251 nan 8.370 nan 0.000 0.452 128 K N -0.760 119.714 120.400 0.124 0.000 2.074 128 K HA -0.185 4.135 4.320 0.000 0.000 0.209 128 K C 2.201 178.861 176.600 0.101 0.000 1.048 128 K CA 1.295 57.635 56.287 0.088 0.000 0.926 128 K CB -0.475 32.072 32.500 0.079 0.000 0.713 128 K HN 0.259 nan 8.250 nan 0.000 0.444 129 F N 1.838 121.784 119.950 -0.007 0.000 2.084 129 F HA -0.117 4.410 4.527 -0.000 0.000 0.296 129 F C 1.816 177.581 175.800 -0.057 0.000 1.111 129 F CA 1.228 59.206 58.000 -0.038 0.000 1.224 129 F CB -0.333 38.644 39.000 -0.038 0.000 0.991 129 F HN -0.131 nan 8.300 nan 0.000 0.471 130 L N -0.376 120.740 121.223 -0.178 0.000 2.191 130 L HA -0.195 4.145 4.340 0.000 0.000 0.212 130 L C 2.483 179.203 176.870 -0.250 0.000 1.103 130 L CA 1.183 55.826 54.840 -0.327 0.000 0.769 130 L CB -0.845 41.163 42.059 -0.084 0.000 0.908 130 L HN 0.157 nan 8.230 nan 0.000 0.438 131 S N -0.018 115.605 115.700 -0.129 0.000 2.383 131 S HA -0.096 4.374 4.470 0.000 0.000 0.227 131 S C 2.049 176.550 174.600 -0.164 0.000 1.026 131 S CA 1.149 59.286 58.200 -0.105 0.000 0.981 131 S CB -0.384 62.793 63.200 -0.039 0.000 0.818 131 S HN 0.607 nan 8.310 nan 0.000 0.472 132 G N 1.167 109.857 108.800 -0.185 0.000 2.422 132 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 132 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 132 G C 1.444 176.165 174.900 -0.298 0.000 1.146 132 G CA 0.925 45.908 45.100 -0.195 0.000 0.769 132 G HN 0.414 nan 8.290 nan 0.000 0.547 133 V N 1.463 121.099 119.914 -0.463 0.000 2.307 133 V HA -0.102 4.018 4.120 0.000 0.000 0.245 133 V C 3.331 179.123 176.094 -0.503 0.000 1.045 133 V CA 2.003 63.995 62.300 -0.514 0.000 1.024 133 V CB -0.825 30.593 31.823 -0.676 0.000 0.651 133 V HN 0.473 nan 8.190 nan 0.000 0.449 134 A N 0.051 122.575 122.820 -0.493 0.000 1.883 134 A HA -0.237 4.083 4.320 0.000 0.000 0.217 134 A C 2.173 179.517 177.584 -0.400 0.000 1.186 134 A CA 2.256 53.945 52.037 -0.580 0.000 0.624 134 A CB -0.719 18.125 19.000 -0.259 0.000 0.822 134 A HN 0.465 nan 8.150 nan 0.000 0.444 135 L N -0.235 120.839 121.223 -0.248 0.000 2.127 135 L HA -0.084 4.256 4.340 0.000 0.000 0.211 135 L C 2.531 179.277 176.870 -0.206 0.000 1.089 135 L CA 2.226 56.957 54.840 -0.181 0.000 0.757 135 L CB -0.855 41.129 42.059 -0.125 0.000 0.899 135 L HN 0.347 nan 8.230 nan 0.000 0.434 136 A N -0.730 121.943 122.820 -0.246 0.000 1.930 136 A HA -0.097 4.223 4.320 0.000 0.000 0.217 136 A C 2.269 179.708 177.584 -0.243 0.000 1.175 136 A CA 1.581 53.489 52.037 -0.214 0.000 0.627 136 A CB -0.765 18.106 19.000 -0.215 0.000 0.815 136 A HN 0.485 nan 8.150 nan 0.000 0.443 137 L N -0.900 120.088 121.223 -0.392 0.000 2.191 137 L HA -0.160 4.180 4.340 0.000 0.000 0.212 137 L C 2.748 179.457 176.870 -0.268 0.000 1.103 137 L CA 0.915 55.507 54.840 -0.414 0.000 0.769 137 L CB -0.292 41.187 42.059 -0.966 0.000 0.908 137 L HN 0.457 nan 8.230 nan 0.000 0.438 138 A N -1.321 121.289 122.820 -0.350 0.000 2.218 138 A HA -0.056 4.264 4.320 0.000 0.000 0.209 138 A C 1.949 179.426 177.584 -0.179 0.000 1.168 138 A CA 0.277 51.994 52.037 -0.533 0.000 0.804 138 A CB -0.126 18.634 19.000 -0.399 0.000 0.834 138 A HN 0.208 nan 8.150 nan 0.000 0.482 139 E N 0.785 120.941 120.200 -0.073 0.000 2.114 139 E HA -0.180 4.170 4.350 0.000 0.000 0.199 139 E C 1.145 177.803 176.600 0.096 0.000 1.008 139 E CA 0.977 57.378 56.400 0.001 0.000 0.810 139 E CB -0.131 29.556 29.700 -0.021 0.000 0.739 139 E HN 0.406 nan 8.360 nan 0.000 0.456 140 R N -0.218 120.389 120.500 0.178 0.000 2.426 140 R HA 0.066 4.406 4.340 0.000 0.000 0.263 140 R C 1.241 177.779 176.300 0.396 0.000 0.961 140 R CA -0.087 56.137 56.100 0.206 0.000 1.086 140 R CB -0.225 30.086 30.300 0.017 0.000 1.186 140 R HN 0.251 nan 8.270 nan 0.000 0.537 141 Y N 1.151 121.529 120.300 0.131 0.000 2.314 141 Y HA 0.038 4.588 4.550 -0.000 0.000 0.294 141 Y C 1.342 177.313 175.900 0.117 0.000 1.119 141 Y CA 0.617 58.804 58.100 0.144 0.000 1.179 141 Y CB 0.360 38.883 38.460 0.105 0.000 1.025 141 Y HN 0.052 nan 8.280 nan 0.000 0.541 142 R N 0.000 120.647 120.500 0.244 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.184 56.100 0.139 0.000 0.921 142 R CB 0.000 30.371 30.300 0.119 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535