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 2cjf_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.313 176.300 0.022 0.000 0.893 2 R CA 0.000 56.110 56.100 0.017 0.000 0.921 2 R CB 0.000 30.308 30.300 0.014 0.000 0.687 3 S N 1.660 117.371 115.700 0.018 0.000 2.707 3 S HA 0.325 4.795 4.470 -0.000 0.000 0.276 3 S C 1.040 175.656 174.600 0.025 0.000 1.179 3 S CA -0.669 57.546 58.200 0.024 0.000 0.992 3 S CB 0.924 64.137 63.200 0.022 0.000 1.030 3 S HN 0.490 nan 8.310 nan 0.000 0.554 4 L N 1.308 122.552 121.223 0.034 0.000 2.353 4 L HA 0.092 4.432 4.340 -0.000 0.000 0.220 4 L C 2.678 179.567 176.870 0.031 0.000 1.133 4 L CA 1.816 56.681 54.840 0.040 0.000 0.798 4 L CB -1.325 40.769 42.059 0.058 0.000 0.922 4 L HN 0.925 nan 8.230 nan 0.000 0.445 5 A N 0.374 123.208 122.820 0.023 0.000 1.854 5 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 5 A C 1.987 179.574 177.584 0.005 0.000 1.192 5 A CA 1.550 53.597 52.037 0.016 0.000 0.611 5 A CB -0.551 18.457 19.000 0.014 0.000 0.832 5 A HN 0.614 nan 8.150 nan 0.000 0.442 6 N N -0.355 118.344 118.700 -0.001 0.000 2.280 6 N HA 0.335 5.075 4.740 -0.000 0.000 0.192 6 N C -0.026 175.463 175.510 -0.034 0.000 1.109 6 N CA 0.831 53.872 53.050 -0.015 0.000 0.855 6 N CB 0.448 38.928 38.487 -0.013 0.000 0.974 6 N HN 0.412 nan 8.380 nan 0.000 0.482 7 A N 1.244 124.046 122.820 -0.031 0.000 2.540 7 A HA 0.499 4.819 4.320 -0.000 0.000 0.297 7 A C -3.030 174.539 177.584 -0.026 0.000 1.056 7 A CA -1.116 50.880 52.037 -0.068 0.000 0.700 7 A CB 1.788 20.741 19.000 -0.077 0.000 1.280 7 A HN 0.021 nan 8.150 nan 0.000 0.398 8 P HA 0.414 nan 4.420 nan 0.000 0.275 8 P C -0.414 177.008 177.300 0.203 0.000 1.228 8 P CA -0.026 63.119 63.100 0.076 0.000 0.786 8 P CB 0.553 32.308 31.700 0.091 0.000 0.927 9 I N 2.296 122.969 120.570 0.171 0.000 2.556 9 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 9 I C 1.170 177.379 176.117 0.153 0.000 1.114 9 I CA -0.202 61.191 61.300 0.155 0.000 1.418 9 I CB 0.189 38.250 38.000 0.100 0.000 1.394 9 I HN 0.300 nan 8.210 nan 0.000 0.552 10 M N 8.301 127.921 119.600 0.033 0.000 2.144 10 M HA 0.421 4.901 4.480 -0.000 0.000 0.356 10 M C -0.824 175.438 176.300 -0.063 0.000 1.217 10 M CA 0.145 55.360 55.300 -0.142 0.000 1.087 10 M CB 0.423 32.766 32.600 -0.428 0.000 1.609 10 M HN 0.311 nan 8.290 nan 0.000 0.467 11 I N 7.304 127.835 120.570 -0.065 0.000 2.355 11 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 11 I C -1.115 174.849 176.117 -0.255 0.000 0.999 11 I CA -0.480 60.754 61.300 -0.110 0.000 1.163 11 I CB 0.450 38.421 38.000 -0.047 0.000 1.316 11 I HN 0.688 nan 8.210 nan 0.000 0.454 12 L N 6.577 127.710 121.223 -0.150 0.000 2.313 12 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 12 L C -0.186 176.637 176.870 -0.078 0.000 1.013 12 L CA -0.404 54.393 54.840 -0.071 0.000 0.816 12 L CB 1.610 43.676 42.059 0.011 0.000 1.236 12 L HN 0.560 nan 8.230 nan 0.000 0.419 13 N N 2.040 120.707 118.700 -0.054 0.000 2.346 13 N HA 0.389 5.129 4.740 -0.000 0.000 0.289 13 N C -0.117 175.417 175.510 0.041 0.000 1.027 13 N CA -0.242 52.791 53.050 -0.028 0.000 0.864 13 N CB 2.836 41.270 38.487 -0.089 0.000 1.370 13 N HN 0.756 nan 8.380 nan 0.000 0.481 14 G N 1.655 110.479 108.800 0.041 0.000 2.510 14 G HA2 0.355 4.315 3.960 -0.000 0.000 0.280 14 G HA3 0.355 4.315 3.960 -0.000 0.000 0.280 14 G C -2.473 172.428 174.900 0.002 0.000 1.386 14 G CA -0.864 44.271 45.100 0.058 0.000 1.047 14 G HN 0.266 nan 8.290 nan 0.000 0.527 15 P HA 0.005 nan 4.420 nan 0.000 0.268 15 P C -0.179 177.054 177.300 -0.110 0.000 1.208 15 P CA 0.215 63.235 63.100 -0.132 0.000 0.777 15 P CB 0.719 32.198 31.700 -0.369 0.000 0.875 16 N N -0.341 118.314 118.700 -0.075 0.000 2.951 16 N HA -0.190 4.550 4.740 -0.000 0.000 0.218 16 N C 1.082 176.556 175.510 -0.060 0.000 0.858 16 N CA 1.123 54.132 53.050 -0.069 0.000 1.050 16 N CB -1.777 36.653 38.487 -0.095 0.000 1.012 16 N HN 0.419 nan 8.380 nan 0.000 0.611 17 L N 2.163 123.359 121.223 -0.044 0.000 2.551 17 L HA -0.014 4.326 4.340 -0.000 0.000 0.228 17 L C 1.936 178.812 176.870 0.010 0.000 1.153 17 L CA 0.758 55.579 54.840 -0.032 0.000 0.851 17 L CB -0.413 41.647 42.059 0.002 0.000 0.959 17 L HN 0.337 nan 8.230 nan 0.000 0.451 18 N N 0.677 119.391 118.700 0.024 0.000 2.519 18 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 18 N C 1.296 176.819 175.510 0.022 0.000 1.062 18 N CA 1.152 54.226 53.050 0.040 0.000 0.910 18 N CB -0.043 38.473 38.487 0.049 0.000 0.958 18 N HN 0.447 nan 8.380 nan 0.000 0.445 19 L N -0.147 121.077 121.223 0.002 0.000 2.858 19 L HA 0.301 4.641 4.340 -0.000 0.000 0.251 19 L C 0.226 177.095 176.870 -0.002 0.000 1.149 19 L CA -0.644 54.197 54.840 0.001 0.000 0.955 19 L CB 0.264 42.319 42.059 -0.006 0.000 1.289 19 L HN 0.007 nan 8.230 nan 0.000 0.542 20 L N 1.224 122.439 121.223 -0.013 0.000 2.559 20 L HA 0.216 4.556 4.340 -0.000 0.000 0.282 20 L C 1.220 178.100 176.870 0.018 0.000 1.232 20 L CA 1.854 56.691 54.840 -0.005 0.000 0.885 20 L CB 0.489 42.543 42.059 -0.008 0.000 1.131 20 L HN 0.339 nan 8.230 nan 0.000 0.498 21 G N 2.042 110.866 108.800 0.039 0.000 2.490 21 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.214 21 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.214 21 G C 0.946 175.868 174.900 0.038 0.000 1.151 21 G CA 0.360 45.481 45.100 0.034 0.000 0.684 21 G HN 0.605 nan 8.290 nan 0.000 0.518 22 Q N 0.566 120.386 119.800 0.034 0.000 2.084 22 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 22 Q C 1.507 177.534 176.000 0.045 0.000 0.978 22 Q CA 1.864 57.687 55.803 0.032 0.000 0.844 22 Q CB -0.038 28.715 28.738 0.025 0.000 0.898 22 Q HN 0.846 nan 8.270 nan 0.000 0.426 23 R N -1.744 118.797 120.500 0.069 0.000 2.817 23 R HA 0.310 4.650 4.340 -0.000 0.000 0.268 23 R C -0.907 175.468 176.300 0.125 0.000 1.027 23 R CA -0.717 55.431 56.100 0.080 0.000 0.928 23 R CB 0.559 30.899 30.300 0.068 0.000 1.228 23 R HN -0.032 nan 8.270 nan 0.000 0.469 24 Q N 0.027 119.878 119.800 0.085 0.000 2.478 24 Q HA -0.093 4.247 4.340 -0.000 0.000 0.286 24 Q C -1.300 174.721 176.000 0.036 0.000 1.299 24 Q CA 0.517 56.352 55.803 0.053 0.000 0.826 24 Q CB -0.467 28.317 28.738 0.077 0.000 1.199 24 Q HN 0.699 nan 8.270 nan 0.000 0.451 25 P HA -0.169 nan 4.420 nan 0.000 0.225 25 P C 0.378 177.677 177.300 -0.001 0.000 1.148 25 P CA 1.567 64.691 63.100 0.040 0.000 0.779 25 P CB 0.120 31.840 31.700 0.035 0.000 0.780 26 E N -0.294 119.889 120.200 -0.028 0.000 2.268 26 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 26 E C 1.877 178.420 176.600 -0.096 0.000 0.995 26 E CA 0.886 57.257 56.400 -0.048 0.000 0.836 26 E CB -1.017 28.656 29.700 -0.045 0.000 0.763 26 E HN 0.327 nan 8.360 nan 0.000 0.491 27 I N -1.699 118.768 120.570 -0.171 0.000 3.445 27 I HA 0.031 4.201 4.170 -0.000 0.000 0.288 27 I C 0.977 176.864 176.117 -0.384 0.000 1.198 27 I CA 0.468 61.551 61.300 -0.360 0.000 1.417 27 I CB 0.383 38.043 38.000 -0.567 0.000 1.205 27 I HN 0.004 nan 8.210 nan 0.000 0.448 28 Y N 0.285 120.597 120.300 0.019 0.000 2.432 28 Y HA 0.489 5.039 4.550 -0.000 0.000 0.252 28 Y C 1.043 176.962 175.900 0.032 0.000 1.097 28 Y CA 0.015 58.134 58.100 0.032 0.000 1.250 28 Y CB 1.028 39.510 38.460 0.037 0.000 1.245 28 Y HN 0.074 nan 8.280 nan 0.000 0.522 29 G N 0.301 109.181 108.800 0.133 0.000 2.699 29 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 29 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 29 G C 0.276 175.221 174.900 0.074 0.000 1.301 29 G CA -0.183 44.967 45.100 0.085 0.000 0.816 29 G HN 0.041 nan 8.290 nan 0.000 0.595 30 S N 0.263 115.990 115.700 0.044 0.000 2.527 30 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 30 S C 0.716 175.329 174.600 0.022 0.000 0.985 30 S CA 0.866 59.085 58.200 0.032 0.000 0.921 30 S CB -0.032 63.180 63.200 0.020 0.000 0.772 30 S HN 0.641 nan 8.310 nan 0.000 0.529 31 D N 2.412 122.823 120.400 0.019 0.000 2.313 31 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 31 D C 0.753 177.050 176.300 -0.005 0.000 1.094 31 D CA 0.094 54.093 54.000 -0.003 0.000 0.925 31 D CB 0.905 41.695 40.800 -0.016 0.000 1.188 31 D HN 0.253 nan 8.370 nan 0.000 0.430 32 T N -1.672 112.868 114.554 -0.025 0.000 2.884 32 T HA 0.221 4.571 4.350 -0.000 0.000 0.277 32 T C 1.108 175.779 174.700 -0.049 0.000 0.976 32 T CA -0.714 61.371 62.100 -0.025 0.000 0.956 32 T CB 0.764 69.618 68.868 -0.024 0.000 1.113 32 T HN 0.086 nan 8.240 nan 0.000 0.554 33 L N 1.073 122.280 121.223 -0.026 0.000 2.109 33 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 33 L C 2.901 179.689 176.870 -0.137 0.000 1.086 33 L CA 2.131 56.965 54.840 -0.010 0.000 0.760 33 L CB -1.507 40.613 42.059 0.102 0.000 0.910 33 L HN 0.951 nan 8.230 nan 0.000 0.437 34 A N -0.789 121.957 122.820 -0.123 0.000 1.940 34 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 34 A C 1.983 179.435 177.584 -0.220 0.000 1.176 34 A CA 2.054 53.979 52.037 -0.186 0.000 0.631 34 A CB -0.752 18.184 19.000 -0.108 0.000 0.814 34 A HN 0.469 nan 8.150 nan 0.000 0.446 35 D N -0.314 119.991 120.400 -0.159 0.000 2.097 35 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 35 D C 2.121 178.299 176.300 -0.203 0.000 0.989 35 D CA 1.525 55.438 54.000 -0.146 0.000 0.827 35 D CB -0.524 40.220 40.800 -0.093 0.000 0.966 35 D HN 0.234 nan 8.370 nan 0.000 0.456 36 V N 0.951 120.717 119.914 -0.247 0.000 2.261 36 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 36 V C 2.463 178.272 176.094 -0.476 0.000 1.047 36 V CA 2.006 64.105 62.300 -0.334 0.000 1.015 36 V CB -0.625 30.969 31.823 -0.381 0.000 0.642 36 V HN 0.233 nan 8.190 nan 0.000 0.446 37 E N 0.442 120.109 120.200 -0.888 0.000 2.086 37 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 37 E C 2.182 178.454 176.600 -0.546 0.000 1.012 37 E CA 1.808 57.397 56.400 -1.351 0.000 0.812 37 E CB -0.323 28.518 29.700 -1.432 0.000 0.743 37 E HN 0.563 nan 8.360 nan 0.000 0.453 38 A N 0.649 123.250 122.820 -0.365 0.000 1.883 38 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 38 A C 2.192 179.692 177.584 -0.140 0.000 1.186 38 A CA 1.576 53.489 52.037 -0.205 0.000 0.624 38 A CB -0.833 18.076 19.000 -0.153 0.000 0.822 38 A HN 0.332 nan 8.150 nan 0.000 0.444 39 L N -0.682 120.461 121.223 -0.133 0.000 2.043 39 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 39 L C 2.734 179.588 176.870 -0.027 0.000 1.075 39 L CA 1.901 56.701 54.840 -0.067 0.000 0.752 39 L CB -0.588 41.432 42.059 -0.064 0.000 0.891 39 L HN 0.543 nan 8.230 nan 0.000 0.432 40 C N -2.082 117.191 119.300 -0.045 0.000 2.453 40 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 40 C C 2.744 177.758 174.990 0.040 0.000 1.262 40 C CA 0.418 59.465 59.018 0.049 0.000 1.718 40 C CB -0.517 27.317 27.740 0.158 0.000 2.031 40 C HN 0.366 nan 8.230 nan 0.000 0.480 41 V N 1.436 121.343 119.914 -0.011 0.000 2.278 41 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 41 V C 2.564 178.668 176.094 0.017 0.000 1.062 41 V CA 2.447 64.745 62.300 -0.004 0.000 1.038 41 V CB -0.674 31.121 31.823 -0.047 0.000 0.646 41 V HN 0.604 nan 8.190 nan 0.000 0.447 42 K N -0.289 120.115 120.400 0.007 0.000 2.097 42 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 42 K C 2.126 178.767 176.600 0.068 0.000 1.050 42 K CA 1.503 57.806 56.287 0.026 0.000 0.938 42 K CB -0.253 32.254 32.500 0.011 0.000 0.718 42 K HN 0.450 nan 8.250 nan 0.000 0.442 43 A N 0.866 123.734 122.820 0.080 0.000 1.897 43 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 43 A C 2.281 179.959 177.584 0.157 0.000 1.181 43 A CA 1.426 53.539 52.037 0.127 0.000 0.620 43 A CB -0.612 18.448 19.000 0.100 0.000 0.821 43 A HN 0.444 nan 8.150 nan 0.000 0.443 44 A N 0.184 123.068 122.820 0.107 0.000 1.877 44 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 44 A C 2.527 180.189 177.584 0.130 0.000 1.186 44 A CA 2.163 54.266 52.037 0.110 0.000 0.620 44 A CB -1.206 17.844 19.000 0.084 0.000 0.822 44 A HN 1.122 nan 8.150 nan 0.000 0.443 45 A N 0.108 122.983 122.820 0.092 0.000 1.896 45 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 45 A C 2.535 180.166 177.584 0.077 0.000 1.206 45 A CA 2.933 55.010 52.037 0.067 0.000 0.647 45 A CB -1.290 17.735 19.000 0.043 0.000 0.828 45 A HN 1.309 nan 8.150 nan 0.000 0.455 46 A N -1.565 121.321 122.820 0.111 0.000 1.978 46 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 46 A C 1.659 179.220 177.584 -0.037 0.000 1.170 46 A CA 1.459 53.529 52.037 0.055 0.000 0.636 46 A CB -0.800 18.264 19.000 0.106 0.000 0.810 46 A HN 0.774 nan 8.150 nan 0.000 0.448 47 H N -1.564 117.525 119.070 0.032 0.000 2.524 47 H HA 0.330 4.886 4.556 0.000 0.000 0.299 47 H C 1.332 176.675 175.328 0.025 0.000 1.074 47 H CA 0.094 56.160 56.048 0.030 0.000 1.115 47 H CB -0.098 29.686 29.762 0.037 0.000 1.522 47 H HN 0.624 nan 8.280 nan 0.000 0.543 48 G N 1.191 110.045 108.800 0.090 0.000 2.179 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 48 G C 0.526 175.464 174.900 0.063 0.000 1.010 48 G CA 0.243 45.378 45.100 0.058 0.000 0.736 48 G HN 0.691 nan 8.290 nan 0.000 0.513 49 G N -1.360 107.489 108.800 0.082 0.000 2.568 49 G HA2 0.949 4.909 3.960 -0.000 0.000 0.313 49 G HA3 0.949 4.909 3.960 -0.000 0.000 0.313 49 G C -0.069 174.866 174.900 0.060 0.000 1.227 49 G CA 0.487 45.629 45.100 0.069 0.000 0.979 49 G HN 1.265 nan 8.290 nan 0.000 0.486 50 T N -2.661 111.925 114.554 0.053 0.000 2.930 50 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 50 T C -0.197 174.549 174.700 0.077 0.000 1.052 50 T CA -0.442 61.690 62.100 0.053 0.000 1.017 50 T CB 1.465 70.355 68.868 0.036 0.000 1.137 50 T HN 1.442 nan 8.240 nan 0.000 0.511 51 V N -1.371 118.595 119.914 0.087 0.000 2.960 51 V HA 0.822 4.942 4.120 -0.000 0.000 0.315 51 V C -1.415 174.759 176.094 0.132 0.000 1.087 51 V CA -0.918 61.458 62.300 0.126 0.000 0.982 51 V CB 1.934 33.847 31.823 0.151 0.000 1.039 51 V HN 1.026 nan 8.190 nan 0.000 0.437 52 D N 2.211 122.703 120.400 0.153 0.000 2.420 52 D HA 0.331 4.971 4.640 -0.000 0.000 0.255 52 D C -1.332 175.026 176.300 0.098 0.000 1.185 52 D CA -0.325 53.747 54.000 0.120 0.000 0.904 52 D CB 1.033 41.943 40.800 0.184 0.000 1.102 52 D HN 0.612 nan 8.370 nan 0.000 0.534 53 F N 3.961 123.881 119.950 -0.050 0.000 2.405 53 F HA 0.509 5.036 4.527 -0.000 0.000 0.355 53 F C -0.125 175.626 175.800 -0.081 0.000 1.121 53 F CA -0.557 57.416 58.000 -0.047 0.000 1.112 53 F CB 0.563 39.544 39.000 -0.032 0.000 1.126 53 F HN 0.113 nan 8.300 nan 0.000 0.481 54 R N 4.564 124.906 120.500 -0.263 0.000 2.795 54 R HA 0.364 4.704 4.340 -0.000 0.000 0.275 54 R C -1.421 174.807 176.300 -0.121 0.000 0.981 54 R CA -1.163 54.837 56.100 -0.168 0.000 0.917 54 R CB 2.280 32.357 30.300 -0.371 0.000 1.202 54 R HN 0.537 nan 8.270 nan 0.000 0.469 55 Q N 1.551 121.424 119.800 0.121 0.000 2.337 55 Q HA 0.413 4.753 4.340 -0.000 0.000 0.270 55 Q C -1.574 174.619 176.000 0.322 0.000 1.043 55 Q CA -0.206 55.702 55.803 0.176 0.000 0.794 55 Q CB 2.540 31.359 28.738 0.134 0.000 1.281 55 Q HN 0.610 nan 8.270 nan 0.000 0.446 56 S N 2.776 118.612 115.700 0.227 0.000 2.548 56 S HA 0.456 4.926 4.470 -0.000 0.000 0.286 56 S C -0.113 174.553 174.600 0.110 0.000 1.098 56 S CA -0.506 57.771 58.200 0.129 0.000 0.930 56 S CB 0.918 64.025 63.200 -0.155 0.000 1.070 56 S HN 0.673 nan 8.310 nan 0.000 0.480 57 N N 1.673 120.453 118.700 0.134 0.000 2.353 57 N HA 0.096 4.836 4.740 -0.000 0.000 0.185 57 N C -0.449 175.109 175.510 0.080 0.000 1.098 57 N CA 0.414 53.507 53.050 0.072 0.000 0.872 57 N CB 0.004 38.494 38.487 0.004 0.000 0.970 57 N HN 0.604 nan 8.380 nan 0.000 0.467 58 H N 0.536 119.630 119.070 0.041 0.000 2.519 58 H HA 0.105 4.661 4.556 -0.000 0.000 0.316 58 H C 0.754 175.977 175.328 -0.176 0.000 1.065 58 H CA -0.197 55.826 56.048 -0.041 0.000 1.264 58 H CB 2.142 31.829 29.762 -0.124 0.000 1.413 58 H HN 0.174 nan 8.280 nan 0.000 0.465 59 E N 3.106 123.147 120.200 -0.266 0.000 2.038 59 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 59 E C 1.971 178.345 176.600 -0.376 0.000 1.000 59 E CA 1.145 57.191 56.400 -0.589 0.000 0.803 59 E CB -0.090 29.097 29.700 -0.855 0.000 0.750 59 E HN 0.906 nan 8.360 nan 0.000 0.448 60 G N 0.366 109.004 108.800 -0.270 0.000 2.509 60 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 60 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 60 G C 1.292 175.998 174.900 -0.323 0.000 1.124 60 G CA 0.750 45.699 45.100 -0.252 0.000 0.776 60 G HN 0.353 nan 8.290 nan 0.000 0.547 61 E N 0.159 120.124 120.200 -0.392 0.000 2.008 61 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 61 E C 2.437 178.449 176.600 -0.980 0.000 0.986 61 E CA 0.327 56.321 56.400 -0.677 0.000 0.807 61 E CB -0.283 28.997 29.700 -0.700 0.000 0.766 61 E HN 0.317 nan 8.360 nan 0.000 0.450 62 L N 0.596 121.350 121.223 -0.781 0.000 2.030 62 L HA -0.325 4.015 4.340 -0.000 0.000 0.222 62 L C 2.596 179.252 176.870 -0.356 0.000 1.082 62 L CA 1.603 56.153 54.840 -0.484 0.000 0.785 62 L CB -0.802 41.102 42.059 -0.259 0.000 0.895 62 L HN 0.189 nan 8.230 nan 0.000 0.439 63 V N -0.292 119.399 119.914 -0.373 0.000 2.324 63 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 63 V C 2.179 177.947 176.094 -0.544 0.000 1.060 63 V CA 2.139 64.185 62.300 -0.423 0.000 1.042 63 V CB -0.625 30.962 31.823 -0.393 0.000 0.650 63 V HN 0.477 nan 8.190 nan 0.000 0.450 64 D N -0.951 119.196 120.400 -0.423 0.000 2.123 64 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 64 D C 1.936 178.223 176.300 -0.021 0.000 0.992 64 D CA 1.338 55.195 54.000 -0.239 0.000 0.833 64 D CB -0.259 40.438 40.800 -0.171 0.000 0.954 64 D HN 0.573 nan 8.370 nan 0.000 0.455 65 W N 0.832 122.057 121.300 -0.125 0.000 2.584 65 W HA 0.168 4.828 4.660 0.000 0.000 0.264 65 W C 2.219 178.680 176.519 -0.098 0.000 1.264 65 W CA -0.268 57.022 57.345 -0.093 0.000 1.306 65 W CB -0.966 28.436 29.460 -0.098 0.000 1.110 65 W HN 0.031 nan 8.180 nan 0.000 0.606 66 I N -0.579 120.030 120.570 0.064 0.000 2.202 66 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 66 I C 2.263 178.460 176.117 0.133 0.000 1.091 66 I CA 1.504 62.829 61.300 0.041 0.000 1.368 66 I CB -0.826 37.163 38.000 -0.018 0.000 1.058 66 I HN 0.005 nan 8.210 nan 0.000 0.410 67 H N 0.050 119.148 119.070 0.047 0.000 2.422 67 H HA -0.220 4.336 4.556 -0.000 0.000 0.298 67 H C 2.218 177.589 175.328 0.070 0.000 1.098 67 H CA 1.373 57.449 56.048 0.045 0.000 1.315 67 H CB 0.088 29.869 29.762 0.033 0.000 1.382 67 H HN 0.442 nan 8.280 nan 0.000 0.523 68 E N 1.123 121.455 120.200 0.221 0.000 2.046 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 68 E C 2.432 179.141 176.600 0.182 0.000 0.982 68 E CA 0.771 57.281 56.400 0.183 0.000 0.800 68 E CB -0.059 29.750 29.700 0.182 0.000 0.756 68 E HN 0.413 nan 8.360 nan 0.000 0.449 69 A N 1.661 124.540 122.820 0.099 0.000 1.972 69 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 69 A C 2.220 179.900 177.584 0.161 0.000 1.169 69 A CA 1.519 53.593 52.037 0.061 0.000 0.635 69 A CB -0.690 18.247 19.000 -0.105 0.000 0.810 69 A HN 0.315 nan 8.150 nan 0.000 0.446 70 R N -0.611 119.967 120.500 0.131 0.000 2.154 70 R HA -0.128 4.212 4.340 -0.000 0.000 0.248 70 R C 0.850 177.210 176.300 0.100 0.000 1.155 70 R CA 1.910 58.075 56.100 0.109 0.000 0.979 70 R CB -0.253 30.110 30.300 0.105 0.000 0.869 70 R HN 0.520 nan 8.270 nan 0.000 0.452 71 L N -0.806 120.487 121.223 0.118 0.000 3.016 71 L HA 0.290 4.630 4.340 -0.000 0.000 0.267 71 L C 0.344 177.259 176.870 0.074 0.000 1.182 71 L CA -0.252 54.637 54.840 0.081 0.000 0.997 71 L CB 0.745 42.841 42.059 0.062 0.000 1.354 71 L HN 0.048 nan 8.230 nan 0.000 0.569 72 N N -1.812 116.963 118.700 0.125 0.000 2.011 72 N HA 0.130 4.870 4.740 -0.000 0.000 0.228 72 N C -0.347 175.013 175.510 -0.251 0.000 1.378 72 N CA -0.005 53.050 53.050 0.007 0.000 0.852 72 N CB 0.816 39.355 38.487 0.087 0.000 1.111 72 N HN 0.226 nan 8.380 nan 0.000 0.497 73 H N -1.457 117.626 119.070 0.022 0.000 2.907 73 H HA 0.341 4.897 4.556 -0.000 0.000 0.361 73 H C 0.901 176.243 175.328 0.023 0.000 1.194 73 H CA -0.891 55.170 56.048 0.021 0.000 1.152 73 H CB 1.163 30.939 29.762 0.023 0.000 1.867 73 H HN 0.057 nan 8.280 nan 0.000 0.561 74 C N -0.983 118.402 119.300 0.140 0.000 2.799 74 C HA 0.751 5.211 4.460 -0.000 0.000 0.267 74 C C 0.974 176.011 174.990 0.079 0.000 1.257 74 C CA 0.308 59.375 59.018 0.082 0.000 1.702 74 C CB -1.106 26.669 27.740 0.058 0.000 1.934 74 C HN 0.931 nan 8.230 nan 0.000 0.594 75 G N -0.201 108.658 108.800 0.098 0.000 2.328 75 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 75 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 75 G C -1.971 172.960 174.900 0.052 0.000 1.413 75 G CA -0.626 44.512 45.100 0.063 0.000 0.817 75 G HN 0.202 nan 8.290 nan 0.000 0.546 76 I N 0.077 120.662 120.570 0.026 0.000 2.582 76 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 76 I C -0.521 175.593 176.117 -0.006 0.000 1.066 76 I CA -1.164 60.136 61.300 0.001 0.000 1.053 76 I CB 2.510 40.506 38.000 -0.007 0.000 1.241 76 I HN 0.306 nan 8.210 nan 0.000 0.421 77 V N 6.802 126.708 119.914 -0.013 0.000 2.417 77 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 77 V C -0.335 175.721 176.094 -0.063 0.000 1.024 77 V CA -0.637 61.644 62.300 -0.032 0.000 0.861 77 V CB 2.075 33.904 31.823 0.009 0.000 0.985 77 V HN 0.534 nan 8.190 nan 0.000 0.436 78 I N 3.650 124.155 120.570 -0.109 0.000 2.582 78 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 78 I C -1.116 174.883 176.117 -0.197 0.000 1.066 78 I CA -0.520 60.711 61.300 -0.114 0.000 1.053 78 I CB 2.250 40.210 38.000 -0.067 0.000 1.241 78 I HN 0.652 nan 8.210 nan 0.000 0.421 79 N N 8.523 127.140 118.700 -0.139 0.000 2.706 79 N HA 0.451 5.191 4.740 -0.000 0.000 0.240 79 N C -2.365 173.129 175.510 -0.026 0.000 1.039 79 N CA -2.294 50.673 53.050 -0.138 0.000 0.888 79 N CB 1.581 40.041 38.487 -0.045 0.000 1.128 79 N HN 0.314 nan 8.380 nan 0.000 0.512 80 P HA 0.151 nan 4.420 nan 0.000 0.249 80 P C 0.587 177.919 177.300 0.053 0.000 1.229 80 P CA 0.388 63.522 63.100 0.056 0.000 0.788 80 P CB 0.279 32.020 31.700 0.067 0.000 1.072 81 A N 1.042 123.907 122.820 0.075 0.000 5.318 81 A HA -0.347 3.973 4.320 -0.000 0.000 0.329 81 A C 2.080 179.622 177.584 -0.070 0.000 1.789 81 A CA 2.237 54.291 52.037 0.029 0.000 0.711 81 A CB -2.148 16.828 19.000 -0.040 0.000 1.398 81 A HN 0.273 nan 8.150 nan 0.000 0.392 82 A N -2.635 120.110 122.820 -0.125 0.000 2.015 82 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 82 A C 1.801 179.334 177.584 -0.086 0.000 1.163 82 A CA 2.068 54.058 52.037 -0.077 0.000 0.646 82 A CB -0.664 18.227 19.000 -0.182 0.000 0.806 82 A HN 0.945 nan 8.150 nan 0.000 0.448 83 Y N 0.615 120.901 120.300 -0.023 0.000 2.616 83 Y HA -0.090 4.460 4.550 -0.000 0.000 0.296 83 Y C 2.491 178.375 175.900 -0.026 0.000 1.154 83 Y CA 0.358 58.452 58.100 -0.011 0.000 1.325 83 Y CB -0.031 38.415 38.460 -0.024 0.000 1.007 83 Y HN 0.313 nan 8.280 nan 0.000 0.542 84 S N -0.864 114.810 115.700 -0.043 0.000 2.419 84 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 84 S C 1.052 175.618 174.600 -0.057 0.000 1.016 84 S CA 1.207 59.344 58.200 -0.105 0.000 0.974 84 S CB -0.300 62.704 63.200 -0.327 0.000 0.786 84 S HN 0.623 nan 8.310 nan 0.000 0.492 85 H N 0.241 119.452 119.070 0.234 0.000 2.586 85 H HA 0.256 4.812 4.556 -0.000 0.000 0.273 85 H C 1.769 177.293 175.328 0.326 0.000 0.997 85 H CA 1.238 57.413 56.048 0.212 0.000 1.177 85 H CB 0.084 29.963 29.762 0.195 0.000 1.471 85 H HN 0.622 nan 8.280 nan 0.000 0.538 86 T N -3.560 111.263 114.554 0.449 0.000 3.010 86 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 86 T C 0.880 175.714 174.700 0.223 0.000 0.939 86 T CA -0.202 62.117 62.100 0.365 0.000 0.910 86 T CB -0.006 69.033 68.868 0.284 0.000 1.226 86 T HN 0.004 nan 8.240 nan 0.000 0.508 87 S N 1.630 117.459 115.700 0.216 0.000 2.464 87 S HA 0.460 4.930 4.470 -0.000 0.000 0.313 87 S C 1.116 175.584 174.600 -0.219 0.000 1.078 87 S CA -0.534 57.647 58.200 -0.031 0.000 1.096 87 S CB 0.403 63.579 63.200 -0.040 0.000 1.032 87 S HN 0.287 nan 8.310 nan 0.000 0.498 88 V N 4.895 124.502 119.914 -0.512 0.000 2.809 88 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 88 V C 2.462 178.411 176.094 -0.241 0.000 1.080 88 V CA 1.929 63.896 62.300 -0.555 0.000 1.102 88 V CB -0.835 30.654 31.823 -0.557 0.000 0.705 88 V HN 0.873 nan 8.190 nan 0.000 0.475 89 A N -0.104 122.598 122.820 -0.197 0.000 1.968 89 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 89 A C 2.138 179.650 177.584 -0.120 0.000 1.169 89 A CA 1.344 53.294 52.037 -0.145 0.000 0.638 89 A CB -0.348 18.556 19.000 -0.160 0.000 0.812 89 A HN 0.502 nan 8.150 nan 0.000 0.446 90 I N -0.753 119.743 120.570 -0.123 0.000 2.233 90 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 90 I C 2.399 178.499 176.117 -0.029 0.000 1.093 90 I CA 0.999 62.248 61.300 -0.085 0.000 1.380 90 I CB -0.279 37.677 38.000 -0.074 0.000 1.067 90 I HN 0.428 nan 8.210 nan 0.000 0.413 91 L N 1.005 122.223 121.223 -0.007 0.000 2.021 91 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 91 L C 1.935 178.812 176.870 0.012 0.000 1.074 91 L CA 2.156 57.013 54.840 0.029 0.000 0.760 91 L CB -0.792 41.311 42.059 0.073 0.000 0.889 91 L HN 0.198 nan 8.230 nan 0.000 0.433 92 D N -0.132 120.258 120.400 -0.016 0.000 2.117 92 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 92 D C 2.258 178.579 176.300 0.035 0.000 0.982 92 D CA 1.489 55.490 54.000 0.002 0.000 0.828 92 D CB -0.336 40.454 40.800 -0.017 0.000 0.967 92 D HN 0.532 nan 8.370 nan 0.000 0.464 93 A N 1.142 123.984 122.820 0.037 0.000 1.884 93 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 93 A C 2.390 180.027 177.584 0.088 0.000 1.197 93 A CA 1.395 53.489 52.037 0.095 0.000 0.637 93 A CB -1.007 17.976 19.000 -0.030 0.000 0.827 93 A HN 0.257 nan 8.150 nan 0.000 0.450 94 L N -0.577 120.672 121.223 0.043 0.000 2.201 94 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 94 L C 2.123 179.019 176.870 0.044 0.000 1.105 94 L CA 0.899 55.764 54.840 0.043 0.000 0.775 94 L CB -0.650 41.427 42.059 0.030 0.000 0.913 94 L HN 0.357 nan 8.230 nan 0.000 0.440 95 N N -0.154 118.570 118.700 0.040 0.000 2.205 95 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 95 N C 1.965 177.494 175.510 0.030 0.000 1.015 95 N CA 1.919 54.990 53.050 0.034 0.000 0.862 95 N CB -0.497 38.006 38.487 0.028 0.000 0.986 95 N HN 0.452 nan 8.380 nan 0.000 0.429 96 T N -2.427 112.150 114.554 0.038 0.000 2.962 96 T HA -0.040 4.310 4.350 -0.000 0.000 0.270 96 T C 1.299 176.013 174.700 0.023 0.000 1.088 96 T CA 0.400 62.512 62.100 0.020 0.000 1.127 96 T CB -0.723 68.146 68.868 0.002 0.000 0.883 96 T HN 0.110 nan 8.240 nan 0.000 0.493 97 C N 3.676 123.001 119.300 0.041 0.000 2.756 97 C HA 0.298 4.758 4.460 -0.000 0.000 0.504 97 C C -0.040 174.969 174.990 0.031 0.000 1.028 97 C CA -1.684 57.359 59.018 0.041 0.000 1.167 97 C CB -2.534 25.237 27.740 0.051 0.000 1.444 97 C HN 0.540 nan 8.230 nan 0.000 0.577 98 D N 0.644 121.057 120.400 0.023 0.000 2.458 98 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 98 D C 1.332 177.645 176.300 0.022 0.000 1.146 98 D CA 1.304 55.316 54.000 0.020 0.000 0.877 98 D CB 0.371 41.179 40.800 0.014 0.000 1.176 98 D HN 0.644 nan 8.370 nan 0.000 0.461 99 G N 1.148 109.961 108.800 0.021 0.000 2.253 99 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 99 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 99 G C 0.146 175.062 174.900 0.026 0.000 0.998 99 G CA -0.107 45.006 45.100 0.022 0.000 0.621 99 G HN 0.511 nan 8.290 nan 0.000 0.524 100 L N 3.607 124.849 121.223 0.030 0.000 2.319 100 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 100 L C -1.659 175.229 176.870 0.031 0.000 1.099 100 L CA -2.185 52.676 54.840 0.036 0.000 0.828 100 L CB 0.430 42.516 42.059 0.044 0.000 1.150 100 L HN 0.017 nan 8.230 nan 0.000 0.442 101 P HA 0.123 nan 4.420 nan 0.000 0.276 101 P C -1.201 176.111 177.300 0.020 0.000 1.243 101 P CA -0.082 63.032 63.100 0.023 0.000 0.768 101 P CB 1.014 32.728 31.700 0.023 0.000 0.856 102 V N 5.128 125.051 119.914 0.015 0.000 2.407 102 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 102 V C 0.173 176.264 176.094 -0.004 0.000 1.018 102 V CA -0.659 61.644 62.300 0.006 0.000 0.842 102 V CB 2.033 33.861 31.823 0.009 0.000 0.996 102 V HN 0.262 nan 8.190 nan 0.000 0.426 103 V N 4.146 124.050 119.914 -0.017 0.000 2.495 103 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 103 V C -0.031 176.015 176.094 -0.080 0.000 1.031 103 V CA -0.666 61.614 62.300 -0.032 0.000 0.871 103 V CB 1.869 33.680 31.823 -0.019 0.000 0.988 103 V HN 0.925 nan 8.190 nan 0.000 0.432 104 E N 3.264 123.401 120.200 -0.105 0.000 2.204 104 E HA 0.707 5.057 4.350 -0.000 0.000 0.276 104 E C -1.798 174.628 176.600 -0.289 0.000 0.974 104 E CA -0.446 55.836 56.400 -0.196 0.000 0.815 104 E CB 2.164 31.767 29.700 -0.161 0.000 1.119 104 E HN 0.473 nan 8.360 nan 0.000 0.393 105 V N 4.448 124.083 119.914 -0.465 0.000 2.760 105 V HA 0.322 4.442 4.120 -0.000 0.000 0.309 105 V C -1.103 174.613 176.094 -0.629 0.000 1.077 105 V CA -0.805 61.199 62.300 -0.492 0.000 0.910 105 V CB 2.041 33.486 31.823 -0.631 0.000 1.008 105 V HN 0.701 nan 8.190 nan 0.000 0.424 106 H N 4.352 123.337 119.070 -0.140 0.000 2.600 106 H HA 0.527 5.083 4.556 -0.000 0.000 0.357 106 H C 0.716 176.021 175.328 -0.037 0.000 1.106 106 H CA -0.553 55.450 56.048 -0.075 0.000 1.193 106 H CB 2.459 32.198 29.762 -0.038 0.000 1.594 106 H HN 0.497 nan 8.280 nan 0.000 0.526 107 I N 0.994 121.661 120.570 0.162 0.000 2.202 107 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 107 I C 1.230 177.443 176.117 0.160 0.000 1.091 107 I CA 0.885 62.288 61.300 0.173 0.000 1.368 107 I CB 0.007 38.161 38.000 0.257 0.000 1.058 107 I HN 0.401 nan 8.210 nan 0.000 0.410 108 S N 1.463 117.282 115.700 0.198 0.000 2.592 108 S HA 0.092 4.562 4.470 -0.000 0.000 0.271 108 S C 0.149 174.767 174.600 0.029 0.000 1.326 108 S CA -0.733 57.521 58.200 0.090 0.000 1.024 108 S CB 0.919 64.170 63.200 0.085 0.000 0.921 108 S HN 0.279 nan 8.310 nan 0.000 0.527 109 N N 2.169 120.860 118.700 -0.016 0.000 2.448 109 N HA 0.082 4.822 4.740 -0.000 0.000 0.250 109 N C 1.118 176.543 175.510 -0.142 0.000 1.136 109 N CA -0.828 52.199 53.050 -0.039 0.000 0.953 109 N CB -0.309 38.180 38.487 0.003 0.000 1.251 109 N HN 0.804 nan 8.380 nan 0.000 0.502 110 I N 0.654 121.060 120.570 -0.272 0.000 2.454 110 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 110 I C 0.678 176.577 176.117 -0.364 0.000 1.156 110 I CA 1.137 62.229 61.300 -0.345 0.000 1.433 110 I CB -0.384 37.352 38.000 -0.440 0.000 1.082 110 I HN 0.364 nan 8.210 nan 0.000 0.432 111 H N 1.450 120.395 119.070 -0.208 0.000 2.563 111 H HA 0.044 4.600 4.556 -0.000 0.000 0.272 111 H C 1.268 176.325 175.328 -0.451 0.000 1.005 111 H CA 0.768 56.520 56.048 -0.492 0.000 1.171 111 H CB -0.150 29.410 29.762 -0.336 0.000 1.351 111 H HN 0.672 nan 8.280 nan 0.000 0.602 112 Q N 0.059 119.778 119.800 -0.136 0.000 2.282 112 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 112 Q C 0.794 176.780 176.000 -0.023 0.000 0.878 112 Q CA -0.107 55.657 55.803 -0.066 0.000 0.944 112 Q CB 1.034 29.739 28.738 -0.056 0.000 1.100 112 Q HN 0.348 nan 8.270 nan 0.000 0.509 113 R N 0.452 120.943 120.500 -0.015 0.000 2.596 113 R HA 0.271 4.611 4.340 -0.000 0.000 0.216 113 R C -0.147 176.050 176.300 -0.173 0.000 1.348 113 R CA -0.793 55.244 56.100 -0.106 0.000 1.009 113 R CB 0.246 30.428 30.300 -0.197 0.000 1.947 113 R HN -0.028 nan 8.270 nan 0.000 0.526 114 E N 1.538 121.498 120.200 -0.400 0.000 2.436 114 E HA -0.036 4.314 4.350 -0.000 0.000 0.262 114 E C -1.822 174.275 176.600 -0.838 0.000 1.063 114 E CA -0.707 55.367 56.400 -0.543 0.000 0.944 114 E CB 0.128 29.434 29.700 -0.657 0.000 0.950 114 E HN 0.265 nan 8.360 nan 0.000 0.444 115 P HA -0.109 nan 4.420 nan 0.000 0.226 115 P C 0.583 177.472 177.300 -0.684 0.000 1.153 115 P CA 0.763 63.269 63.100 -0.989 0.000 0.777 115 P CB -0.007 31.453 31.700 -0.399 0.000 0.794 116 F N -0.745 118.993 119.950 -0.353 0.000 2.558 116 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 116 F C 1.635 177.155 175.800 -0.467 0.000 1.119 116 F CA 0.385 58.246 58.000 -0.232 0.000 1.451 116 F CB -1.119 37.798 39.000 -0.139 0.000 1.091 116 F HN -0.260 nan 8.300 nan 0.000 0.563 117 R N -0.021 119.754 120.500 -1.208 0.000 2.307 117 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 117 R C 1.275 177.224 176.300 -0.584 0.000 1.000 117 R CA 0.824 56.267 56.100 -1.095 0.000 1.023 117 R CB -0.794 28.973 30.300 -0.889 0.000 0.908 117 R HN 0.569 nan 8.270 nan 0.000 0.473 118 H N -0.618 117.996 119.070 -0.761 0.000 2.547 118 H HA 0.034 4.590 4.556 0.000 0.000 0.272 118 H C -0.018 174.977 175.328 -0.555 0.000 0.989 118 H CA 0.071 55.724 56.048 -0.657 0.000 1.214 118 H CB 0.250 29.665 29.762 -0.577 0.000 1.389 118 H HN 0.207 nan 8.280 nan 0.000 0.577 119 H N -0.291 118.849 119.070 0.117 0.000 2.538 119 H HA 0.376 4.932 4.556 -0.000 0.000 0.353 119 H C -0.762 174.631 175.328 0.108 0.000 1.109 119 H CA -0.609 55.484 56.048 0.074 0.000 1.192 119 H CB 2.184 31.928 29.762 -0.030 0.000 1.555 119 H HN -0.059 nan 8.280 nan 0.000 0.518 120 S N 2.270 118.042 115.700 0.121 0.000 2.647 120 S HA 0.224 4.694 4.470 -0.000 0.000 0.300 120 S C 0.449 175.052 174.600 0.005 0.000 1.129 120 S CA -0.566 57.688 58.200 0.090 0.000 1.029 120 S CB 0.433 63.731 63.200 0.164 0.000 1.007 120 S HN 0.529 nan 8.310 nan 0.000 0.484 121 Y N 3.181 123.558 120.300 0.130 0.000 2.114 121 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 121 Y C 2.447 178.388 175.900 0.070 0.000 1.165 121 Y CA 1.836 59.990 58.100 0.091 0.000 1.148 121 Y CB -0.372 38.128 38.460 0.068 0.000 0.972 121 Y HN 0.580 nan 8.280 nan 0.000 0.504 122 V N -0.696 119.345 119.914 0.213 0.000 2.324 122 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 122 V C 2.085 178.235 176.094 0.094 0.000 1.060 122 V CA 2.188 64.563 62.300 0.125 0.000 1.042 122 V CB -0.948 30.923 31.823 0.079 0.000 0.650 122 V HN 0.394 nan 8.190 nan 0.000 0.450 123 S N -0.394 115.364 115.700 0.098 0.000 2.462 123 S HA -0.281 4.189 4.470 -0.000 0.000 0.243 123 S C 1.792 176.440 174.600 0.079 0.000 1.003 123 S CA 1.306 59.557 58.200 0.084 0.000 0.970 123 S CB -0.399 62.864 63.200 0.105 0.000 0.762 123 S HN 0.738 nan 8.310 nan 0.000 0.510 124 Q N 0.030 119.887 119.800 0.096 0.000 2.369 124 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 124 Q C 2.200 178.242 176.000 0.071 0.000 0.963 124 Q CA 0.800 56.656 55.803 0.089 0.000 0.894 124 Q CB 0.018 28.827 28.738 0.118 0.000 0.965 124 Q HN 0.297 nan 8.270 nan 0.000 0.475 125 R N 0.410 120.950 120.500 0.066 0.000 2.383 125 R HA 0.252 4.592 4.340 -0.000 0.000 0.205 125 R C -0.161 176.161 176.300 0.037 0.000 0.875 125 R CA 0.609 56.738 56.100 0.049 0.000 1.039 125 R CB -0.056 30.274 30.300 0.050 0.000 1.267 125 R HN 0.045 nan 8.270 nan 0.000 0.635 126 A N 1.738 124.578 122.820 0.034 0.000 2.567 126 A HA 0.033 4.353 4.320 -0.000 0.000 0.240 126 A C 0.186 177.783 177.584 0.021 0.000 1.053 126 A CA 0.501 52.549 52.037 0.019 0.000 0.755 126 A CB 0.065 19.068 19.000 0.004 0.000 0.978 126 A HN 0.495 nan 8.150 nan 0.000 0.507 127 D N 2.137 122.546 120.400 0.016 0.000 2.103 127 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 127 D C 1.085 177.394 176.300 0.015 0.000 0.978 127 D CA 1.883 55.892 54.000 0.016 0.000 0.829 127 D CB 0.036 40.844 40.800 0.014 0.000 0.981 127 D HN 0.668 nan 8.370 nan 0.000 0.464 128 G N -0.236 108.571 108.800 0.011 0.000 2.498 128 G HA2 0.525 4.485 3.960 -0.000 0.000 0.312 128 G HA3 0.525 4.485 3.960 -0.000 0.000 0.312 128 G C -1.105 173.799 174.900 0.007 0.000 1.230 128 G CA -0.404 44.704 45.100 0.013 0.000 0.968 128 G HN -0.024 nan 8.290 nan 0.000 0.481 129 V N 0.225 120.150 119.914 0.019 0.000 2.623 129 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 129 V C -0.460 175.657 176.094 0.038 0.000 1.054 129 V CA -0.775 61.532 62.300 0.010 0.000 0.882 129 V CB 1.482 33.339 31.823 0.056 0.000 1.002 129 V HN 0.585 nan 8.190 nan 0.000 0.424 130 V N 2.968 122.889 119.914 0.011 0.000 2.555 130 V HA 0.958 5.078 4.120 -0.000 0.000 0.302 130 V C 0.167 176.288 176.094 0.044 0.000 1.038 130 V CA -0.318 62.021 62.300 0.066 0.000 0.887 130 V CB 1.830 33.720 31.823 0.112 0.000 0.991 130 V HN 1.147 nan 8.190 nan 0.000 0.434 131 A N 2.579 125.458 122.820 0.099 0.000 2.455 131 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 131 A C 0.652 178.292 177.584 0.093 0.000 1.040 131 A CA -0.014 52.090 52.037 0.112 0.000 0.697 131 A CB 1.518 20.593 19.000 0.125 0.000 1.265 131 A HN 2.093 nan 8.150 nan 0.000 0.407 132 G N 0.032 108.879 108.800 0.077 0.000 2.203 132 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 132 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 132 G C 0.632 175.568 174.900 0.060 0.000 1.012 132 G CA 0.627 45.763 45.100 0.060 0.000 0.749 132 G HN 1.385 nan 8.290 nan 0.000 0.512 133 C N 1.031 120.364 119.300 0.055 0.000 2.435 133 C HA 0.620 5.080 4.460 -0.000 0.000 0.326 133 C C 1.961 176.942 174.990 -0.016 0.000 1.328 133 C CA -0.014 59.027 59.018 0.037 0.000 1.741 133 C CB -1.518 26.255 27.740 0.055 0.000 1.998 133 C HN 1.872 nan 8.230 nan 0.000 0.585 134 G N 1.372 110.187 108.800 0.026 0.000 2.692 134 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 134 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 134 G C 0.702 175.640 174.900 0.064 0.000 1.340 134 G CA 0.236 45.364 45.100 0.047 0.000 0.896 134 G HN 0.964 nan 8.290 nan 0.000 0.570 135 V N -2.302 117.672 119.914 0.100 0.000 2.688 135 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 135 V C 2.565 178.710 176.094 0.085 0.000 1.084 135 V CA 2.973 65.374 62.300 0.169 0.000 1.103 135 V CB -0.909 30.942 31.823 0.046 0.000 0.688 135 V HN 0.834 nan 8.190 nan 0.000 0.480 136 Q N 1.380 121.140 119.800 -0.067 0.000 2.248 136 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 136 Q C 2.185 177.825 176.000 -0.600 0.000 0.984 136 Q CA 1.865 57.500 55.803 -0.279 0.000 0.875 136 Q CB -0.593 27.961 28.738 -0.307 0.000 0.910 136 Q HN 0.755 nan 8.270 nan 0.000 0.433 137 G N -1.046 107.508 108.800 -0.410 0.000 2.498 137 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 137 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 137 G C 0.762 175.490 174.900 -0.286 0.000 1.119 137 G CA 0.416 45.248 45.100 -0.447 0.000 0.766 137 G HN 0.410 nan 8.290 nan 0.000 0.552 138 Y N -0.255 119.925 120.300 -0.201 0.000 2.420 138 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 138 Y C 2.761 178.632 175.900 -0.048 0.000 1.119 138 Y CA 0.491 58.550 58.100 -0.069 0.000 1.229 138 Y CB 0.413 38.865 38.460 -0.013 0.000 1.026 138 Y HN 0.083 nan 8.280 nan 0.000 0.554 139 V N -0.777 119.153 119.914 0.026 0.000 2.446 139 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 139 V C 1.964 178.175 176.094 0.194 0.000 1.039 139 V CA 1.420 63.765 62.300 0.075 0.000 1.045 139 V CB -0.810 31.044 31.823 0.051 0.000 0.681 139 V HN 0.373 nan 8.190 nan 0.000 0.459 140 F N 1.391 121.360 119.950 0.031 0.000 2.120 140 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 140 F C 2.573 178.360 175.800 -0.022 0.000 1.095 140 F CA 0.999 58.999 58.000 0.000 0.000 1.249 140 F CB -0.945 38.056 39.000 0.002 0.000 0.995 140 F HN 0.325 nan 8.300 nan 0.000 0.480 141 G N 0.512 109.415 108.800 0.172 0.000 2.491 141 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 141 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 141 G C 1.649 176.578 174.900 0.049 0.000 1.180 141 G CA 1.290 46.431 45.100 0.069 0.000 0.774 141 G HN 0.229 nan 8.290 nan 0.000 0.562 142 V N 0.467 120.414 119.914 0.055 0.000 2.358 142 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 142 V C 2.615 178.660 176.094 -0.081 0.000 1.047 142 V CA 2.241 64.548 62.300 0.011 0.000 1.035 142 V CB -0.535 31.308 31.823 0.035 0.000 0.658 142 V HN 0.464 nan 8.190 nan 0.000 0.452 143 E N -0.154 119.993 120.200 -0.089 0.000 2.021 143 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 143 E C 2.444 178.978 176.600 -0.110 0.000 1.015 143 E CA 1.761 58.046 56.400 -0.192 0.000 0.824 143 E CB -0.202 29.479 29.700 -0.032 0.000 0.762 143 E HN 0.241 nan 8.360 nan 0.000 0.454 144 R N 0.765 121.249 120.500 -0.025 0.000 2.112 144 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 144 R C 2.146 178.439 176.300 -0.011 0.000 1.137 144 R CA 1.451 57.545 56.100 -0.011 0.000 0.944 144 R CB -0.763 29.544 30.300 0.013 0.000 0.857 144 R HN 0.248 nan 8.270 nan 0.000 0.435 145 I N 0.223 120.788 120.570 -0.008 0.000 2.248 145 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 145 I C 2.172 178.289 176.117 -0.001 0.000 1.107 145 I CA 1.781 63.083 61.300 0.003 0.000 1.373 145 I CB -1.420 36.589 38.000 0.015 0.000 1.055 145 I HN 0.274 nan 8.210 nan 0.000 0.418 146 A N 0.814 123.614 122.820 -0.033 0.000 1.873 146 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 146 A C 2.635 180.230 177.584 0.019 0.000 1.186 146 A CA 1.771 53.799 52.037 -0.014 0.000 0.616 146 A CB -0.793 18.156 19.000 -0.084 0.000 0.823 146 A HN 0.403 nan 8.150 nan 0.000 0.442 147 A N -0.080 122.744 122.820 0.006 0.000 1.903 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 147 A C 2.120 179.716 177.584 0.020 0.000 1.191 147 A CA 1.890 53.939 52.037 0.021 0.000 0.638 147 A CB -0.664 18.342 19.000 0.009 0.000 0.823 147 A HN 0.512 nan 8.150 nan 0.000 0.451 148 L N -1.922 119.310 121.223 0.015 0.000 2.307 148 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 148 L C 2.773 179.656 176.870 0.022 0.000 1.099 148 L CA 0.686 55.536 54.840 0.017 0.000 0.816 148 L CB -0.297 41.771 42.059 0.015 0.000 0.952 148 L HN 0.391 nan 8.230 nan 0.000 0.455 149 A N 0.221 123.056 122.820 0.025 0.000 2.030 149 A HA 0.284 4.604 4.320 -0.000 0.000 0.215 149 A C 1.451 179.053 177.584 0.030 0.000 1.164 149 A CA 0.727 52.781 52.037 0.029 0.000 0.697 149 A CB -0.549 18.471 19.000 0.033 0.000 0.827 149 A HN 0.315 nan 8.150 nan 0.000 0.457 150 G N 0.000 108.821 108.800 0.035 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.123 45.100 0.038 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925