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 1jig_1_A DATA FIRST_RESID 2 DATA SEQUENCE STKTNVVEVL NKQVANWNVL YVKLHNYHWY VTGPHFFTLH EKFEEFYNEA DATA SEQUENCE GTYIDELAER ILALEGKPLA TMKEYLATSS VNEGTSKESA EEMVQTLVND DATA SEQUENCE YSALIQELKE GMEVAGEAGD ATSADMLLAI HTTLEQHVWM LSAFLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 T N -1.080 113.478 114.554 0.006 0.000 2.940 3 T HA 0.530 4.882 4.350 0.003 0.000 0.288 3 T C 1.143 175.847 174.700 0.007 0.000 1.045 3 T CA -0.875 61.228 62.100 0.006 0.000 1.018 3 T CB 1.303 70.175 68.868 0.005 0.000 1.151 3 T HN 0.743 nan 8.240 nan 0.000 0.529 4 K N 0.066 120.470 120.400 0.007 0.000 2.147 4 K HA -0.121 4.200 4.320 0.003 0.000 0.205 4 K C 1.778 178.385 176.600 0.011 0.000 1.049 4 K CA 1.690 57.982 56.287 0.008 0.000 0.936 4 K CB -1.114 31.389 32.500 0.006 0.000 0.722 4 K HN 0.514 nan 8.250 nan 0.000 0.446 5 T N 1.415 115.974 114.554 0.010 0.000 2.821 5 T HA -0.081 4.271 4.350 0.003 0.000 0.267 5 T C 1.428 176.136 174.700 0.014 0.000 1.046 5 T CA 1.692 63.799 62.100 0.011 0.000 1.139 5 T CB -0.383 68.490 68.868 0.009 0.000 0.871 5 T HN 0.467 nan 8.240 nan 0.000 0.454 6 N N 0.471 119.179 118.700 0.013 0.000 2.120 6 N HA -0.082 4.659 4.740 0.003 0.000 0.188 6 N C 1.813 177.334 175.510 0.019 0.000 1.024 6 N CA 0.896 53.955 53.050 0.014 0.000 0.852 6 N CB -0.166 38.328 38.487 0.011 0.000 1.003 6 N HN 0.147 nan 8.380 nan 0.000 0.424 7 V N 0.653 120.578 119.914 0.019 0.000 2.358 7 V HA -0.152 3.970 4.120 0.003 0.000 0.246 7 V C 2.224 178.336 176.094 0.030 0.000 1.047 7 V CA 1.163 63.477 62.300 0.024 0.000 1.035 7 V CB -0.425 31.409 31.823 0.020 0.000 0.658 7 V HN 0.144 nan 8.190 nan 0.000 0.452 8 V N 0.381 120.311 119.914 0.026 0.000 2.392 8 V HA -0.210 3.912 4.120 0.003 0.000 0.249 8 V C 2.640 178.756 176.094 0.037 0.000 1.059 8 V CA 1.915 64.233 62.300 0.030 0.000 1.051 8 V CB -0.659 31.179 31.823 0.024 0.000 0.658 8 V HN 0.610 nan 8.190 nan 0.000 0.455 9 E N 0.681 120.899 120.200 0.031 0.000 2.047 9 E HA -0.164 4.188 4.350 0.003 0.000 0.191 9 E C 2.418 179.041 176.600 0.038 0.000 0.987 9 E CA 1.733 58.153 56.400 0.032 0.000 0.799 9 E CB -0.996 28.718 29.700 0.023 0.000 0.752 9 E HN 0.643 nan 8.360 nan 0.000 0.449 10 V N -0.317 119.620 119.914 0.038 0.000 2.407 10 V HA -0.212 3.910 4.120 0.003 0.000 0.248 10 V C 2.299 178.433 176.094 0.067 0.000 1.055 10 V CA 1.309 63.635 62.300 0.044 0.000 1.049 10 V CB -0.717 31.132 31.823 0.043 0.000 0.662 10 V HN 0.018 nan 8.190 nan 0.000 0.455 11 L N 1.230 122.498 121.223 0.075 0.000 2.093 11 L HA -0.030 4.311 4.340 0.003 0.000 0.208 11 L C 2.532 179.470 176.870 0.112 0.000 1.085 11 L CA 1.745 56.647 54.840 0.102 0.000 0.755 11 L CB -1.649 40.456 42.059 0.076 0.000 0.904 11 L HN 0.390 nan 8.230 nan 0.000 0.435 12 N N -0.375 118.377 118.700 0.087 0.000 2.244 12 N HA -0.184 4.558 4.740 0.003 0.000 0.183 12 N C 1.855 177.421 175.510 0.092 0.000 1.016 12 N CA 0.742 53.852 53.050 0.099 0.000 0.866 12 N CB 0.028 38.566 38.487 0.085 0.000 0.980 12 N HN 0.376 nan 8.380 nan 0.000 0.430 13 K N 0.674 121.109 120.400 0.058 0.000 2.097 13 K HA -0.085 4.236 4.320 0.003 0.000 0.205 13 K C 1.517 178.101 176.600 -0.025 0.000 1.050 13 K CA 1.002 57.300 56.287 0.018 0.000 0.938 13 K CB 0.254 32.751 32.500 -0.005 0.000 0.718 13 K HN 0.014 nan 8.250 nan 0.000 0.442 14 Q N 0.162 119.971 119.800 0.016 0.000 2.187 14 Q HA -0.049 4.292 4.340 0.003 0.000 0.199 14 Q C 2.186 178.295 176.000 0.181 0.000 0.957 14 Q CA 0.786 56.573 55.803 -0.027 0.000 0.857 14 Q CB -0.096 28.790 28.738 0.247 0.000 0.929 14 Q HN 0.167 nan 8.270 nan 0.000 0.453 15 V N 1.398 121.427 119.914 0.193 0.000 2.295 15 V HA -0.270 3.852 4.120 0.003 0.000 0.246 15 V C 2.371 178.410 176.094 -0.090 0.000 1.049 15 V CA 1.895 64.280 62.300 0.141 0.000 1.024 15 V CB -1.099 30.810 31.823 0.144 0.000 0.648 15 V HN 0.322 nan 8.190 nan 0.000 0.447 16 A N 0.440 123.232 122.820 -0.047 0.000 1.858 16 A HA -0.245 4.077 4.320 0.003 0.000 0.216 16 A C 2.076 179.548 177.584 -0.186 0.000 1.190 16 A CA 2.116 54.087 52.037 -0.110 0.000 0.617 16 A CB -0.763 18.315 19.000 0.130 0.000 0.827 16 A HN 0.592 nan 8.150 nan 0.000 0.443 17 N N -0.704 117.886 118.700 -0.184 0.000 2.069 17 N HA -0.176 4.566 4.740 0.003 0.000 0.191 17 N C 1.480 176.818 175.510 -0.286 0.000 1.031 17 N CA 1.419 54.289 53.050 -0.300 0.000 0.852 17 N CB -0.463 37.709 38.487 -0.525 0.000 1.018 17 N HN 0.725 nan 8.380 nan 0.000 0.423 18 W N 1.844 123.110 121.300 -0.057 0.000 2.595 18 W HA 0.134 4.798 4.660 0.006 0.000 0.257 18 W C 1.777 178.263 176.519 -0.055 0.000 1.267 18 W CA 0.130 57.465 57.345 -0.017 0.000 1.300 18 W CB -0.679 28.815 29.460 0.056 0.000 1.120 18 W HN 0.211 nan 8.180 nan 0.000 0.618 19 N N 0.039 118.702 118.700 -0.062 0.000 2.207 19 N HA -0.115 4.627 4.740 0.003 0.000 0.182 19 N C 1.745 177.247 175.510 -0.012 0.000 1.020 19 N CA 1.318 54.264 53.050 -0.174 0.000 0.858 19 N CB -0.276 37.754 38.487 -0.762 0.000 0.991 19 N HN -0.087 nan 8.380 nan 0.000 0.427 20 V N 2.184 122.062 119.914 -0.060 0.000 2.407 20 V HA -0.157 3.965 4.120 0.003 0.000 0.248 20 V C 2.409 178.486 176.094 -0.029 0.000 1.055 20 V CA 1.025 63.309 62.300 -0.025 0.000 1.049 20 V CB -0.339 31.450 31.823 -0.057 0.000 0.662 20 V HN 0.301 nan 8.190 nan 0.000 0.455 21 L N -1.069 120.147 121.223 -0.011 0.000 2.141 21 L HA -0.150 4.192 4.340 0.003 0.000 0.209 21 L C 2.350 179.265 176.870 0.076 0.000 1.094 21 L CA 2.070 56.905 54.840 -0.008 0.000 0.763 21 L CB -1.209 40.891 42.059 0.068 0.000 0.908 21 L HN 0.483 nan 8.230 nan 0.000 0.437 22 Y N 0.287 120.623 120.300 0.059 0.000 2.128 22 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 22 Y C 2.502 178.442 175.900 0.068 0.000 1.154 22 Y CA 1.834 60.003 58.100 0.114 0.000 1.149 22 Y CB -0.122 38.407 38.460 0.115 0.000 0.976 22 Y HN -0.113 nan 8.280 nan 0.000 0.505 23 V N 0.793 120.759 119.914 0.087 0.000 2.307 23 V HA -0.286 3.836 4.120 0.003 0.000 0.245 23 V C 2.388 178.365 176.094 -0.194 0.000 1.045 23 V CA 2.284 64.541 62.300 -0.071 0.000 1.024 23 V CB -0.671 31.163 31.823 0.019 0.000 0.651 23 V HN 0.332 nan 8.190 nan 0.000 0.449 24 K N -0.213 120.051 120.400 -0.227 0.000 2.097 24 K HA -0.148 4.173 4.320 0.003 0.000 0.206 24 K C 2.095 178.324 176.600 -0.618 0.000 1.049 24 K CA 1.442 57.465 56.287 -0.441 0.000 0.933 24 K CB -0.182 32.035 32.500 -0.472 0.000 0.717 24 K HN 0.380 nan 8.250 nan 0.000 0.442 25 L N -0.132 120.824 121.223 -0.445 0.000 2.141 25 L HA -0.171 4.171 4.340 0.003 0.000 0.209 25 L C 2.456 179.032 176.870 -0.491 0.000 1.094 25 L CA 0.894 55.480 54.840 -0.422 0.000 0.763 25 L CB -0.440 41.503 42.059 -0.192 0.000 0.908 25 L HN 0.344 nan 8.230 nan 0.000 0.437 26 H N -0.690 117.959 119.070 -0.701 0.000 2.357 26 H HA -0.162 4.395 4.556 0.002 0.000 0.301 26 H C 2.024 176.686 175.328 -1.111 0.000 1.082 26 H CA 1.837 57.180 56.048 -1.176 0.000 1.342 26 H CB -0.030 28.845 29.762 -1.480 0.000 1.389 26 H HN 0.439 nan 8.280 nan 0.000 0.511 27 N N -0.017 118.424 118.700 -0.431 0.000 2.043 27 N HA -0.212 4.530 4.740 0.003 0.000 0.193 27 N C 1.575 177.313 175.510 0.380 0.000 1.037 27 N CA 1.275 54.390 53.050 0.109 0.000 0.851 27 N CB -0.054 38.451 38.487 0.029 0.000 1.027 27 N HN 0.119 nan 8.380 nan 0.000 0.422 28 Y N -0.168 120.096 120.300 -0.059 0.000 2.293 28 Y HA -0.103 4.449 4.550 0.002 0.000 0.291 28 Y C 2.411 178.459 175.900 0.246 0.000 1.137 28 Y CA 1.119 59.202 58.100 -0.029 0.000 1.202 28 Y CB -1.366 36.746 38.460 -0.579 0.000 0.990 28 Y HN 0.382 nan 8.280 nan 0.000 0.537 29 H N -1.043 118.122 119.070 0.159 0.000 2.387 29 H HA -0.186 4.371 4.556 0.002 0.000 0.299 29 H C 1.609 177.129 175.328 0.321 0.000 1.090 29 H CA 2.282 58.410 56.048 0.134 0.000 1.332 29 H CB -0.253 29.323 29.762 -0.309 0.000 1.386 29 H HN 0.118 nan 8.280 nan 0.000 0.516 30 W N -0.609 120.808 121.300 0.195 0.000 2.494 30 W HA 0.006 4.667 4.660 0.001 0.000 0.286 30 W C 1.328 177.793 176.519 -0.091 0.000 1.218 30 W CA 0.418 57.753 57.345 -0.016 0.000 1.313 30 W CB -1.079 28.283 29.460 -0.163 0.000 1.105 30 W HN 0.273 nan 8.180 nan 0.000 0.561 31 Y N 0.778 121.327 120.300 0.416 0.000 2.466 31 Y HA 0.068 4.620 4.550 0.003 0.000 0.272 31 Y C 1.377 177.413 175.900 0.227 0.000 1.169 31 Y CA -0.477 57.792 58.100 0.281 0.000 1.285 31 Y CB -0.835 37.772 38.460 0.245 0.000 1.078 31 Y HN -0.374 nan 8.280 nan 0.000 0.523 32 V N 0.163 120.303 119.914 0.376 0.000 2.763 32 V HA 0.419 4.541 4.120 0.003 0.000 0.306 32 V C 0.286 176.588 176.094 0.347 0.000 1.059 32 V CA -0.160 62.319 62.300 0.299 0.000 1.138 32 V CB 0.466 32.415 31.823 0.209 0.000 0.940 32 V HN 0.280 nan 8.190 nan 0.000 0.489 33 T N 0.203 114.903 114.554 0.244 0.000 2.812 33 T HA 0.898 5.249 4.350 0.003 0.000 0.294 33 T C 0.117 174.905 174.700 0.147 0.000 1.159 33 T CA -0.161 62.044 62.100 0.173 0.000 1.008 33 T CB 1.312 70.229 68.868 0.083 0.000 1.289 33 T HN 2.652 nan 8.240 nan 0.000 0.514 34 G N 1.180 110.031 108.800 0.086 0.000 2.612 34 G HA2 0.081 4.043 3.960 0.003 0.000 0.686 34 G HA3 0.081 4.043 3.960 0.003 0.000 0.686 34 G C -2.013 172.947 174.900 0.100 0.000 1.274 34 G CA -0.292 44.869 45.100 0.101 0.000 0.849 34 G HN 0.750 nan 8.290 nan 0.000 0.595 35 P HA -0.105 nan 4.420 nan 0.000 0.226 35 P C 0.658 177.895 177.300 -0.104 0.000 1.146 35 P CA 1.442 64.531 63.100 -0.017 0.000 0.773 35 P CB -0.105 31.554 31.700 -0.068 0.000 0.772 36 H N -2.351 116.793 119.070 0.124 0.000 2.524 36 H HA 0.201 4.758 4.556 0.002 0.000 0.299 36 H C 1.221 176.572 175.328 0.039 0.000 1.074 36 H CA -0.426 55.704 56.048 0.137 0.000 1.115 36 H CB -0.745 29.169 29.762 0.253 0.000 1.522 36 H HN 0.035 nan 8.280 nan 0.000 0.543 37 F N 0.328 120.230 119.950 -0.080 0.000 2.075 37 F HA -0.219 4.310 4.527 0.003 0.000 0.297 37 F C 1.280 176.929 175.800 -0.252 0.000 1.113 37 F CA 1.501 59.353 58.000 -0.246 0.000 1.218 37 F CB -0.335 38.363 39.000 -0.504 0.000 0.984 37 F HN 0.107 nan 8.300 nan 0.000 0.472 38 F N 0.439 120.374 119.950 -0.026 0.000 2.126 38 F HA -0.185 4.344 4.527 0.003 0.000 0.299 38 F C 2.907 178.587 175.800 -0.200 0.000 1.096 38 F CA 1.817 59.749 58.000 -0.114 0.000 1.255 38 F CB -1.624 37.413 39.000 0.062 0.000 0.997 38 F HN 0.104 nan 8.300 nan 0.000 0.479 39 T N -0.127 114.431 114.554 0.006 0.000 2.643 39 T HA -0.146 4.206 4.350 0.003 0.000 0.264 39 T C 2.046 176.525 174.700 -0.370 0.000 1.045 39 T CA 1.408 63.446 62.100 -0.103 0.000 1.155 39 T CB -0.371 68.515 68.868 0.030 0.000 0.863 39 T HN -0.026 nan 8.240 nan 0.000 0.420 40 L N 0.781 121.694 121.223 -0.516 0.000 2.017 40 L HA 0.046 4.387 4.340 0.003 0.000 0.208 40 L C 2.397 178.649 176.870 -1.030 0.000 1.073 40 L CA 2.048 56.268 54.840 -1.034 0.000 0.745 40 L CB -1.694 39.802 42.059 -0.938 0.000 0.894 40 L HN 0.533 nan 8.230 nan 0.000 0.432 41 H N -0.071 118.519 119.070 -0.800 0.000 2.289 41 H HA -0.175 4.383 4.556 0.003 0.000 0.294 41 H C 2.143 177.328 175.328 -0.238 0.000 1.095 41 H CA 2.137 57.813 56.048 -0.618 0.000 1.256 41 H CB 0.230 29.302 29.762 -1.150 0.000 1.359 41 H HN 0.262 nan 8.280 nan 0.000 0.487 42 E N 0.191 120.213 120.200 -0.296 0.000 2.047 42 E HA -0.131 4.221 4.350 0.003 0.000 0.191 42 E C 2.318 178.691 176.600 -0.378 0.000 0.987 42 E CA 0.848 57.099 56.400 -0.250 0.000 0.799 42 E CB -0.142 29.470 29.700 -0.146 0.000 0.752 42 E HN 0.252 nan 8.360 nan 0.000 0.449 43 K N 0.406 120.480 120.400 -0.542 0.000 2.032 43 K HA -0.127 4.194 4.320 0.003 0.000 0.209 43 K C 1.861 177.931 176.600 -0.884 0.000 1.048 43 K CA 1.019 56.829 56.287 -0.795 0.000 0.927 43 K CB -0.523 31.435 32.500 -0.905 0.000 0.712 43 K HN 0.039 nan 8.250 nan 0.000 0.441 44 F N 1.358 120.977 119.950 -0.552 0.000 2.269 44 F HA -0.067 4.461 4.527 0.002 0.000 0.301 44 F C 2.263 177.866 175.800 -0.329 0.000 1.082 44 F CA 0.868 58.676 58.000 -0.320 0.000 1.360 44 F CB -0.681 38.266 39.000 -0.089 0.000 1.041 44 F HN 0.203 nan 8.300 nan 0.000 0.512 45 E N 0.548 120.583 120.200 -0.274 0.000 2.072 45 E HA -0.158 4.194 4.350 0.003 0.000 0.191 45 E C 2.037 178.317 176.600 -0.535 0.000 0.985 45 E CA 0.905 57.012 56.400 -0.488 0.000 0.801 45 E CB 0.089 29.491 29.700 -0.495 0.000 0.750 45 E HN 0.299 nan 8.360 nan 0.000 0.452 46 E N 0.130 120.086 120.200 -0.406 0.000 2.077 46 E HA -0.155 4.197 4.350 0.003 0.000 0.193 46 E C 2.007 178.542 176.600 -0.109 0.000 0.989 46 E CA 0.618 56.837 56.400 -0.303 0.000 0.800 46 E CB -0.450 29.080 29.700 -0.284 0.000 0.746 46 E HN 0.269 nan 8.360 nan 0.000 0.452 47 F N 0.770 120.629 119.950 -0.152 0.000 2.134 47 F HA -0.202 4.326 4.527 0.002 0.000 0.299 47 F C 2.499 178.293 175.800 -0.011 0.000 1.097 47 F CA 0.830 58.799 58.000 -0.052 0.000 1.264 47 F CB -1.622 37.401 39.000 0.039 0.000 1.001 47 F HN 0.169 nan 8.300 nan 0.000 0.479 48 Y N 0.614 120.942 120.300 0.047 0.000 2.293 48 Y HA -0.094 4.459 4.550 0.005 0.000 0.291 48 Y C 1.800 177.750 175.900 0.083 0.000 1.137 48 Y CA 1.205 59.266 58.100 -0.065 0.000 1.202 48 Y CB -1.817 36.323 38.460 -0.534 0.000 0.990 48 Y HN 0.126 nan 8.280 nan 0.000 0.537 49 N N 0.210 118.573 118.700 -0.562 0.000 2.120 49 N HA -0.200 4.541 4.740 0.003 0.000 0.188 49 N C 1.894 177.387 175.510 -0.029 0.000 1.024 49 N CA 1.029 53.848 53.050 -0.384 0.000 0.852 49 N CB -0.194 38.023 38.487 -0.449 0.000 1.003 49 N HN 0.396 nan 8.380 nan 0.000 0.424 50 E N 1.315 121.523 120.200 0.013 0.000 2.072 50 E HA -0.114 4.237 4.350 0.003 0.000 0.191 50 E C 1.927 178.561 176.600 0.057 0.000 0.985 50 E CA 0.737 57.164 56.400 0.045 0.000 0.801 50 E CB -0.054 29.679 29.700 0.055 0.000 0.750 50 E HN 0.319 nan 8.360 nan 0.000 0.452 51 A N 0.787 123.694 122.820 0.144 0.000 1.908 51 A HA -0.149 4.172 4.320 0.003 0.000 0.218 51 A C 2.468 180.174 177.584 0.204 0.000 1.181 51 A CA 2.101 54.258 52.037 0.201 0.000 0.627 51 A CB -1.188 18.073 19.000 0.434 0.000 0.818 51 A HN 0.403 nan 8.150 nan 0.000 0.445 52 G N -0.631 108.345 108.800 0.294 0.000 2.418 52 G HA2 -0.199 3.762 3.960 0.003 0.000 0.217 52 G HA3 -0.199 3.762 3.960 0.003 0.000 0.217 52 G C 1.760 176.686 174.900 0.043 0.000 1.158 52 G CA 2.107 47.294 45.100 0.146 0.000 0.771 52 G HN 0.705 nan 8.290 nan 0.000 0.545 53 T N -2.029 112.552 114.554 0.046 0.000 2.821 53 T HA -0.159 4.193 4.350 0.003 0.000 0.267 53 T C 2.161 176.801 174.700 -0.100 0.000 1.046 53 T CA 1.210 63.301 62.100 -0.016 0.000 1.139 53 T CB -0.494 68.374 68.868 -0.000 0.000 0.871 53 T HN 0.209 nan 8.240 nan 0.000 0.454 54 Y N 2.605 122.753 120.300 -0.253 0.000 2.224 54 Y HA 0.030 4.581 4.550 0.001 0.000 0.289 54 Y C 2.370 178.119 175.900 -0.252 0.000 1.146 54 Y CA 0.909 58.757 58.100 -0.420 0.000 1.182 54 Y CB -0.544 37.336 38.460 -0.967 0.000 0.983 54 Y HN 0.429 nan 8.280 nan 0.000 0.524 55 I N -2.280 118.260 120.570 -0.049 0.000 2.226 55 I HA -0.233 3.939 4.170 0.003 0.000 0.245 55 I C 2.047 178.133 176.117 -0.050 0.000 1.100 55 I CA 2.309 63.609 61.300 -0.001 0.000 1.374 55 I CB -0.548 37.442 38.000 -0.017 0.000 1.057 55 I HN 0.013 nan 8.210 nan 0.000 0.413 56 D N 1.056 121.409 120.400 -0.079 0.000 2.144 56 D HA -0.174 4.468 4.640 0.003 0.000 0.200 56 D C 2.170 178.405 176.300 -0.109 0.000 0.978 56 D CA 1.167 55.123 54.000 -0.073 0.000 0.833 56 D CB 0.071 40.834 40.800 -0.062 0.000 0.961 56 D HN 0.378 nan 8.370 nan 0.000 0.470 57 E N 0.332 120.414 120.200 -0.196 0.000 2.031 57 E HA -0.135 4.217 4.350 0.003 0.000 0.193 57 E C 2.335 178.812 176.600 -0.205 0.000 0.994 57 E CA 0.439 56.690 56.400 -0.248 0.000 0.800 57 E CB -0.516 28.914 29.700 -0.450 0.000 0.752 57 E HN 0.324 nan 8.360 nan 0.000 0.447 58 L N 0.680 121.773 121.223 -0.217 0.000 2.012 58 L HA -0.117 4.225 4.340 0.003 0.000 0.210 58 L C 2.446 179.304 176.870 -0.020 0.000 1.073 58 L CA 1.730 56.520 54.840 -0.085 0.000 0.748 58 L CB -1.583 40.497 42.059 0.035 0.000 0.891 58 L HN 0.073 nan 8.230 nan 0.000 0.431 59 A N -0.330 122.485 122.820 -0.008 0.000 1.902 59 A HA -0.209 4.113 4.320 0.003 0.000 0.217 59 A C 2.164 179.746 177.584 -0.003 0.000 1.181 59 A CA 1.510 53.557 52.037 0.017 0.000 0.623 59 A CB -0.454 18.564 19.000 0.030 0.000 0.818 59 A HN 0.479 nan 8.150 nan 0.000 0.443 60 E N -0.989 119.194 120.200 -0.028 0.000 2.274 60 E HA -0.106 4.246 4.350 0.003 0.000 0.194 60 E C 2.121 178.704 176.600 -0.028 0.000 0.996 60 E CA 0.282 56.665 56.400 -0.029 0.000 0.840 60 E CB 0.001 29.676 29.700 -0.041 0.000 0.772 60 E HN 0.280 nan 8.360 nan 0.000 0.491 61 R N 0.517 120.996 120.500 -0.035 0.000 2.119 61 R HA 0.004 4.346 4.340 0.003 0.000 0.222 61 R C 2.295 178.590 176.300 -0.008 0.000 1.088 61 R CA 0.493 56.576 56.100 -0.027 0.000 0.984 61 R CB -0.517 29.761 30.300 -0.036 0.000 0.884 61 R HN 0.307 nan 8.270 nan 0.000 0.447 62 I N 0.514 121.085 120.570 0.002 0.000 2.315 62 I HA -0.218 3.954 4.170 0.003 0.000 0.248 62 I C 1.361 177.483 176.117 0.008 0.000 1.117 62 I CA 1.062 62.370 61.300 0.013 0.000 1.404 62 I CB 0.102 38.119 38.000 0.028 0.000 1.071 62 I HN 0.006 nan 8.210 nan 0.000 0.419 63 L N 1.270 122.495 121.223 0.004 0.000 2.056 63 L HA -0.123 4.218 4.340 0.003 0.000 0.207 63 L C 2.946 179.816 176.870 -0.001 0.000 1.078 63 L CA 2.027 56.868 54.840 0.002 0.000 0.749 63 L CB -2.132 39.926 42.059 -0.001 0.000 0.901 63 L HN 0.352 nan 8.230 nan 0.000 0.433 64 A N 0.568 123.384 122.820 -0.006 0.000 1.978 64 A HA -0.163 4.158 4.320 0.003 0.000 0.220 64 A C 1.771 179.352 177.584 -0.004 0.000 1.170 64 A CA 1.610 53.643 52.037 -0.007 0.000 0.636 64 A CB -0.648 18.344 19.000 -0.013 0.000 0.810 64 A HN 0.464 nan 8.150 nan 0.000 0.448 65 L N -2.608 118.614 121.223 -0.001 0.000 2.685 65 L HA 0.355 4.696 4.340 0.003 0.000 0.233 65 L C 0.761 177.633 176.870 0.003 0.000 1.173 65 L CA 0.740 55.581 54.840 0.002 0.000 0.961 65 L CB -0.460 41.601 42.059 0.004 0.000 1.217 65 L HN 0.461 nan 8.230 nan 0.000 0.478 66 E N 0.126 120.328 120.200 0.003 0.000 2.868 66 E HA -0.165 4.187 4.350 0.003 0.000 0.278 66 E C 0.219 176.823 176.600 0.006 0.000 1.009 66 E CA 0.667 57.069 56.400 0.003 0.000 0.856 66 E CB -1.191 28.510 29.700 0.002 0.000 1.428 66 E HN 0.679 nan 8.360 nan 0.000 0.423 67 G N 0.466 109.271 108.800 0.009 0.000 2.521 67 G HA2 0.552 4.514 3.960 0.003 0.000 0.323 67 G HA3 0.552 4.514 3.960 0.003 0.000 0.323 67 G C -0.576 174.332 174.900 0.014 0.000 1.211 67 G CA -0.701 44.406 45.100 0.012 0.000 0.979 67 G HN 0.039 nan 8.290 nan 0.000 0.490 68 K N 1.995 122.405 120.400 0.016 0.000 2.316 68 K HA 0.335 4.657 4.320 0.003 0.000 0.267 68 K C -2.574 174.044 176.600 0.029 0.000 1.025 68 K CA -1.845 54.453 56.287 0.017 0.000 0.896 68 K CB 2.134 34.641 32.500 0.011 0.000 1.124 68 K HN 0.310 nan 8.250 nan 0.000 0.451 69 P HA 0.190 nan 4.420 nan 0.000 0.279 69 P C 0.012 177.356 177.300 0.074 0.000 1.239 69 P CA -0.485 62.654 63.100 0.064 0.000 0.789 69 P CB 0.883 32.622 31.700 0.065 0.000 0.933 70 L N 2.280 123.571 121.223 0.114 0.000 2.499 70 L HA 0.165 4.507 4.340 0.003 0.000 0.273 70 L C 1.231 178.147 176.870 0.077 0.000 1.195 70 L CA 0.229 55.120 54.840 0.084 0.000 0.882 70 L CB 0.036 42.197 42.059 0.170 0.000 1.133 70 L HN 0.510 nan 8.230 nan 0.000 0.483 71 A N 2.184 124.937 122.820 -0.113 0.000 2.663 71 A HA 0.410 4.732 4.320 0.003 0.000 0.273 71 A C 0.091 177.514 177.584 -0.268 0.000 0.932 71 A CA -0.116 51.854 52.037 -0.111 0.000 1.055 71 A CB 0.313 19.307 19.000 -0.010 0.000 1.206 71 A HN 0.682 nan 8.150 nan 0.000 0.485 72 T N -4.464 109.742 114.554 -0.580 0.000 2.916 72 T HA 0.500 4.852 4.350 0.003 0.000 0.305 72 T C 0.855 175.146 174.700 -0.680 0.000 1.119 72 T CA -0.471 61.366 62.100 -0.438 0.000 1.008 72 T CB 1.365 70.087 68.868 -0.243 0.000 1.129 72 T HN 0.042 nan 8.240 nan 0.000 0.480 73 M N 1.028 120.454 119.600 -0.290 0.000 2.159 73 M HA 0.018 4.500 4.480 0.003 0.000 0.263 73 M C 2.386 178.638 176.300 -0.079 0.000 1.063 73 M CA 1.564 56.815 55.300 -0.081 0.000 1.110 73 M CB -0.257 32.364 32.600 0.034 0.000 1.374 73 M HN 0.844 nan 8.290 nan 0.000 0.411 74 K N -0.103 120.235 120.400 -0.103 0.000 2.103 74 K HA -0.197 4.125 4.320 0.003 0.000 0.207 74 K C 1.662 178.219 176.600 -0.072 0.000 1.048 74 K CA 1.371 57.620 56.287 -0.064 0.000 0.930 74 K CB 0.086 32.550 32.500 -0.061 0.000 0.716 74 K HN 0.261 nan 8.250 nan 0.000 0.444 75 E N -0.308 119.796 120.200 -0.160 0.000 2.158 75 E HA -0.134 4.217 4.350 0.003 0.000 0.191 75 E C 1.985 178.577 176.600 -0.013 0.000 0.982 75 E CA 0.911 57.238 56.400 -0.122 0.000 0.823 75 E CB -0.166 29.421 29.700 -0.187 0.000 0.766 75 E HN 0.383 nan 8.360 nan 0.000 0.468 76 Y N 0.869 121.172 120.300 0.006 0.000 2.181 76 Y HA -0.093 4.459 4.550 0.003 0.000 0.288 76 Y C 2.430 178.327 175.900 -0.004 0.000 1.146 76 Y CA 0.495 58.598 58.100 0.005 0.000 1.164 76 Y CB -0.902 37.567 38.460 0.014 0.000 0.982 76 Y HN -0.021 nan 8.280 nan 0.000 0.515 77 L N -0.926 120.388 121.223 0.152 0.000 2.141 77 L HA -0.162 4.180 4.340 0.003 0.000 0.209 77 L C 2.421 179.319 176.870 0.045 0.000 1.094 77 L CA 1.128 56.014 54.840 0.077 0.000 0.763 77 L CB -0.581 41.510 42.059 0.052 0.000 0.908 77 L HN 0.176 nan 8.230 nan 0.000 0.437 78 A N -0.942 121.900 122.820 0.038 0.000 2.169 78 A HA -0.065 4.257 4.320 0.003 0.000 0.212 78 A C 2.165 179.764 177.584 0.025 0.000 1.153 78 A CA 1.426 53.475 52.037 0.021 0.000 0.756 78 A CB -0.447 18.558 19.000 0.007 0.000 0.813 78 A HN 0.493 nan 8.150 nan 0.000 0.471 79 T N -2.971 111.611 114.554 0.047 0.000 3.026 79 T HA 0.132 4.484 4.350 0.003 0.000 0.245 79 T C 1.180 175.894 174.700 0.024 0.000 1.004 79 T CA 0.644 62.770 62.100 0.043 0.000 1.069 79 T CB -0.840 68.071 68.868 0.073 0.000 1.005 79 T HN 0.519 nan 8.240 nan 0.000 0.472 80 S N 2.283 118.000 115.700 0.027 0.000 2.573 80 S HA 0.282 4.753 4.470 0.003 0.000 0.277 80 S C 1.079 175.655 174.600 -0.039 0.000 1.346 80 S CA -0.056 58.129 58.200 -0.024 0.000 1.034 80 S CB 0.963 64.142 63.200 -0.036 0.000 0.879 80 S HN 0.595 nan 8.310 nan 0.000 0.528 81 S N 0.218 115.875 115.700 -0.070 0.000 2.540 81 S HA 0.229 4.701 4.470 0.003 0.000 0.218 81 S C 0.451 175.004 174.600 -0.078 0.000 0.977 81 S CA -0.106 58.055 58.200 -0.065 0.000 0.918 81 S CB -0.725 62.435 63.200 -0.068 0.000 0.806 81 S HN 1.147 nan 8.310 nan 0.000 0.496 82 V N 1.874 121.730 119.914 -0.097 0.000 2.439 82 V HA 0.498 4.620 4.120 0.003 0.000 0.282 82 V C -0.192 175.851 176.094 -0.085 0.000 1.039 82 V CA -1.360 60.875 62.300 -0.109 0.000 0.913 82 V CB 0.076 31.807 31.823 -0.153 0.000 0.983 82 V HN 0.509 nan 8.190 nan 0.000 0.460 83 N N 3.099 121.752 118.700 -0.078 0.000 2.530 83 N HA 0.269 5.011 4.740 0.003 0.000 0.273 83 N C -0.268 175.195 175.510 -0.079 0.000 1.173 83 N CA -0.769 52.245 53.050 -0.060 0.000 0.967 83 N CB 1.099 39.559 38.487 -0.045 0.000 1.109 83 N HN 0.803 nan 8.380 nan 0.000 0.453 84 E N 0.450 120.613 120.200 -0.062 0.000 2.374 84 E HA 0.117 4.469 4.350 0.003 0.000 0.260 84 E C 0.628 177.181 176.600 -0.079 0.000 1.101 84 E CA -0.697 55.656 56.400 -0.079 0.000 0.907 84 E CB 0.628 30.304 29.700 -0.041 0.000 1.014 84 E HN 0.701 nan 8.360 nan 0.000 0.427 85 G N 0.260 108.984 108.800 -0.126 0.000 2.491 85 G HA2 -0.037 3.925 3.960 0.003 0.000 0.238 85 G HA3 -0.037 3.925 3.960 0.003 0.000 0.238 85 G C 0.503 175.409 174.900 0.009 0.000 1.277 85 G CA -0.198 44.867 45.100 -0.059 0.000 0.851 85 G HN 0.429 nan 8.290 nan 0.000 0.573 86 T N 0.118 114.700 114.554 0.048 0.000 3.044 86 T HA 0.110 4.462 4.350 0.003 0.000 0.250 86 T C 1.510 176.168 174.700 -0.069 0.000 1.081 86 T CA 1.243 63.339 62.100 -0.007 0.000 1.040 86 T CB -0.472 68.394 68.868 -0.003 0.000 0.962 86 T HN 1.713 nan 8.240 nan 0.000 0.506 87 S N 1.402 117.056 115.700 -0.076 0.000 3.386 87 S HA -0.211 4.261 4.470 0.003 0.000 0.403 87 S C 0.358 174.778 174.600 -0.300 0.000 0.893 87 S CA 1.298 59.289 58.200 -0.348 0.000 1.336 87 S CB -1.801 60.958 63.200 -0.736 0.000 0.925 87 S HN 0.743 nan 8.310 nan 0.000 0.589 88 K N 0.174 120.483 120.400 -0.152 0.000 2.195 88 K HA -0.022 4.300 4.320 0.003 0.000 0.153 88 K C 0.118 176.685 176.600 -0.055 0.000 1.989 88 K CA 0.301 56.534 56.287 -0.091 0.000 1.067 88 K CB 0.047 32.507 32.500 -0.067 0.000 1.964 88 K HN 0.742 nan 8.250 nan 0.000 0.482 89 E N 2.063 122.220 120.200 -0.072 0.000 2.392 89 E HA 0.130 4.482 4.350 0.003 0.000 0.259 89 E C -0.103 176.451 176.600 -0.076 0.000 1.108 89 E CA -0.068 56.281 56.400 -0.086 0.000 0.916 89 E CB 1.179 30.791 29.700 -0.146 0.000 0.989 89 E HN 0.263 nan 8.360 nan 0.000 0.432 90 S N 0.403 116.071 115.700 -0.052 0.000 2.634 90 S HA 0.387 4.859 4.470 0.003 0.000 0.261 90 S C 1.249 175.832 174.600 -0.028 0.000 1.271 90 S CA -0.240 57.951 58.200 -0.015 0.000 0.985 90 S CB 1.085 64.288 63.200 0.004 0.000 0.968 90 S HN 0.732 nan 8.310 nan 0.000 0.568 91 A N 0.215 123.055 122.820 0.033 0.000 1.940 91 A HA -0.147 4.175 4.320 0.003 0.000 0.219 91 A C 2.161 179.778 177.584 0.054 0.000 1.176 91 A CA 1.810 53.886 52.037 0.064 0.000 0.631 91 A CB -1.244 17.830 19.000 0.124 0.000 0.814 91 A HN 1.002 nan 8.150 nan 0.000 0.446 92 E N -0.162 120.071 120.200 0.055 0.000 2.051 92 E HA -0.233 4.119 4.350 0.003 0.000 0.192 92 E C 1.767 178.374 176.600 0.012 0.000 0.991 92 E CA 1.378 57.814 56.400 0.059 0.000 0.799 92 E CB -0.188 29.535 29.700 0.038 0.000 0.748 92 E HN 0.641 nan 8.360 nan 0.000 0.449 93 E N 0.278 120.456 120.200 -0.037 0.000 2.077 93 E HA -0.194 4.158 4.350 0.003 0.000 0.193 93 E C 2.217 178.727 176.600 -0.151 0.000 0.989 93 E CA 1.166 57.522 56.400 -0.075 0.000 0.800 93 E CB -0.280 29.368 29.700 -0.088 0.000 0.746 93 E HN 0.462 nan 8.360 nan 0.000 0.452 94 M N 0.688 120.118 119.600 -0.283 0.000 2.086 94 M HA -0.163 4.318 4.480 0.003 0.000 0.261 94 M C 2.638 178.837 176.300 -0.169 0.000 1.067 94 M CA 1.574 56.533 55.300 -0.568 0.000 1.116 94 M CB -0.520 31.628 32.600 -0.753 0.000 1.348 94 M HN 0.078 nan 8.290 nan 0.000 0.407 95 V N -1.708 118.205 119.914 -0.002 0.000 2.343 95 V HA -0.224 3.898 4.120 0.003 0.000 0.247 95 V C 2.120 178.238 176.094 0.040 0.000 1.051 95 V CA 1.449 63.794 62.300 0.075 0.000 1.036 95 V CB -1.180 30.685 31.823 0.071 0.000 0.654 95 V HN 0.451 nan 8.190 nan 0.000 0.451 96 Q N 0.623 120.439 119.800 0.026 0.000 2.084 96 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 96 Q C 2.436 178.435 176.000 -0.003 0.000 0.978 96 Q CA 2.418 58.234 55.803 0.022 0.000 0.844 96 Q CB -0.818 27.931 28.738 0.017 0.000 0.898 96 Q HN 0.755 nan 8.270 nan 0.000 0.426 97 T N 1.627 116.172 114.554 -0.016 0.000 2.746 97 T HA -0.113 4.239 4.350 0.003 0.000 0.267 97 T C 1.869 176.527 174.700 -0.070 0.000 1.039 97 T CA 0.776 62.870 62.100 -0.011 0.000 1.142 97 T CB -0.110 68.796 68.868 0.065 0.000 0.866 97 T HN 0.032 nan 8.240 nan 0.000 0.444 98 L N 0.816 121.977 121.223 -0.102 0.000 2.093 98 L HA 0.001 4.342 4.340 0.003 0.000 0.208 98 L C 2.586 179.284 176.870 -0.287 0.000 1.085 98 L CA 1.087 55.727 54.840 -0.333 0.000 0.755 98 L CB -1.051 40.821 42.059 -0.312 0.000 0.904 98 L HN 0.133 nan 8.230 nan 0.000 0.435 99 V N -0.219 119.658 119.914 -0.061 0.000 2.343 99 V HA -0.317 3.805 4.120 0.003 0.000 0.247 99 V C 2.121 178.225 176.094 0.017 0.000 1.051 99 V CA 2.022 64.347 62.300 0.042 0.000 1.036 99 V CB -0.769 31.093 31.823 0.065 0.000 0.654 99 V HN 0.553 nan 8.190 nan 0.000 0.451 100 N N -0.089 118.598 118.700 -0.022 0.000 2.084 100 N HA -0.183 4.559 4.740 0.003 0.000 0.190 100 N C 1.531 177.012 175.510 -0.049 0.000 1.030 100 N CA 1.430 54.467 53.050 -0.023 0.000 0.849 100 N CB -0.171 38.301 38.487 -0.026 0.000 1.012 100 N HN 0.477 nan 8.380 nan 0.000 0.423 101 D N 0.275 120.603 120.400 -0.120 0.000 2.097 101 D HA -0.133 4.509 4.640 0.003 0.000 0.195 101 D C 1.742 177.999 176.300 -0.072 0.000 0.989 101 D CA 1.123 55.029 54.000 -0.157 0.000 0.827 101 D CB -0.368 40.260 40.800 -0.286 0.000 0.966 101 D HN 0.280 nan 8.370 nan 0.000 0.456 102 Y N 1.550 121.800 120.300 -0.082 0.000 2.181 102 Y HA -0.107 4.445 4.550 0.003 0.000 0.288 102 Y C 2.793 178.650 175.900 -0.071 0.000 1.146 102 Y CA 0.356 58.407 58.100 -0.082 0.000 1.164 102 Y CB -0.890 37.523 38.460 -0.078 0.000 0.982 102 Y HN -0.107 nan 8.280 nan 0.000 0.515 103 S N -0.188 115.579 115.700 0.112 0.000 2.370 103 S HA -0.234 4.238 4.470 0.003 0.000 0.226 103 S C 2.351 176.964 174.600 0.022 0.000 1.033 103 S CA 1.172 59.401 58.200 0.049 0.000 1.011 103 S CB -0.632 62.592 63.200 0.040 0.000 0.852 103 S HN 0.510 nan 8.310 nan 0.000 0.457 104 A N 1.292 124.115 122.820 0.004 0.000 1.898 104 A HA 0.027 4.349 4.320 0.003 0.000 0.216 104 A C 2.092 179.661 177.584 -0.026 0.000 1.181 104 A CA 1.057 53.084 52.037 -0.016 0.000 0.620 104 A CB -0.670 18.306 19.000 -0.039 0.000 0.819 104 A HN 0.461 nan 8.150 nan 0.000 0.442 105 L N -0.332 120.870 121.223 -0.034 0.000 2.083 105 L HA -0.163 4.179 4.340 0.003 0.000 0.209 105 L C 2.395 179.266 176.870 0.001 0.000 1.083 105 L CA 0.640 55.439 54.840 -0.068 0.000 0.752 105 L CB -0.567 41.437 42.059 -0.091 0.000 0.899 105 L HN 0.302 nan 8.230 nan 0.000 0.433 106 I N -0.108 120.471 120.570 0.015 0.000 2.208 106 I HA -0.275 3.896 4.170 0.003 0.000 0.245 106 I C 2.708 178.891 176.117 0.109 0.000 1.097 106 I CA 1.511 62.825 61.300 0.024 0.000 1.363 106 I CB -0.948 37.004 38.000 -0.079 0.000 1.051 106 I HN 0.415 nan 8.210 nan 0.000 0.413 107 Q N 0.411 120.247 119.800 0.059 0.000 2.124 107 Q HA -0.178 4.163 4.340 0.003 0.000 0.202 107 Q C 2.043 178.073 176.000 0.049 0.000 0.977 107 Q CA 1.108 56.946 55.803 0.057 0.000 0.850 107 Q CB -0.098 28.658 28.738 0.029 0.000 0.901 107 Q HN 0.584 nan 8.270 nan 0.000 0.429 108 E N 0.225 120.441 120.200 0.027 0.000 2.072 108 E HA -0.116 4.236 4.350 0.003 0.000 0.191 108 E C 2.087 178.715 176.600 0.047 0.000 0.985 108 E CA 0.452 56.859 56.400 0.011 0.000 0.801 108 E CB -0.000 29.676 29.700 -0.039 0.000 0.750 108 E HN 0.210 nan 8.360 nan 0.000 0.452 109 L N 1.623 122.903 121.223 0.095 0.000 2.046 109 L HA -0.157 4.184 4.340 0.003 0.000 0.208 109 L C 2.241 179.169 176.870 0.096 0.000 1.077 109 L CA 1.592 56.520 54.840 0.147 0.000 0.747 109 L CB -1.020 41.196 42.059 0.261 0.000 0.896 109 L HN 0.087 nan 8.230 nan 0.000 0.432 110 K N -0.189 120.272 120.400 0.101 0.000 2.032 110 K HA -0.209 4.112 4.320 0.003 0.000 0.209 110 K C 1.940 178.547 176.600 0.012 0.000 1.048 110 K CA 1.681 57.981 56.287 0.022 0.000 0.927 110 K CB -0.077 32.456 32.500 0.055 0.000 0.712 110 K HN 0.444 nan 8.250 nan 0.000 0.441 111 E N -0.272 119.944 120.200 0.027 0.000 2.072 111 E HA -0.132 4.220 4.350 0.003 0.000 0.191 111 E C 2.213 178.824 176.600 0.019 0.000 0.985 111 E CA 1.007 57.418 56.400 0.017 0.000 0.801 111 E CB -0.202 29.509 29.700 0.017 0.000 0.750 111 E HN 0.447 nan 8.360 nan 0.000 0.452 112 G N 1.183 110.002 108.800 0.031 0.000 2.442 112 G HA2 -0.262 3.700 3.960 0.003 0.000 0.219 112 G HA3 -0.262 3.700 3.960 0.003 0.000 0.219 112 G C 1.559 176.478 174.900 0.032 0.000 1.141 112 G CA 0.663 45.786 45.100 0.039 0.000 0.763 112 G HN 0.099 nan 8.290 nan 0.000 0.554 113 M N 0.285 119.897 119.600 0.020 0.000 2.319 113 M HA 0.026 4.507 4.480 0.003 0.000 0.265 113 M C 2.414 178.711 176.300 -0.005 0.000 1.068 113 M CA 0.786 56.087 55.300 0.001 0.000 1.118 113 M CB -0.078 32.502 32.600 -0.033 0.000 1.395 113 M HN 0.205 nan 8.290 nan 0.000 0.435 114 E N 0.072 120.270 120.200 -0.004 0.000 2.028 114 E HA -0.141 4.211 4.350 0.003 0.000 0.191 114 E C 2.181 178.782 176.600 0.002 0.000 0.988 114 E CA 1.358 57.756 56.400 -0.004 0.000 0.799 114 E CB -0.591 29.108 29.700 -0.001 0.000 0.755 114 E HN 0.331 nan 8.360 nan 0.000 0.447 115 V N 2.064 121.982 119.914 0.007 0.000 2.287 115 V HA -0.274 3.848 4.120 0.003 0.000 0.248 115 V C 2.550 178.650 176.094 0.009 0.000 1.053 115 V CA 2.006 64.312 62.300 0.010 0.000 1.027 115 V CB -0.960 30.872 31.823 0.014 0.000 0.646 115 V HN 0.279 nan 8.190 nan 0.000 0.447 116 A N 0.436 123.263 122.820 0.012 0.000 1.902 116 A HA -0.089 4.232 4.320 0.003 0.000 0.217 116 A C 2.417 180.004 177.584 0.005 0.000 1.181 116 A CA 1.960 54.004 52.037 0.011 0.000 0.623 116 A CB -1.213 17.796 19.000 0.015 0.000 0.818 116 A HN 0.540 nan 8.150 nan 0.000 0.443 117 G N -0.280 108.520 108.800 0.001 0.000 2.418 117 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 117 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 117 G C 1.305 176.204 174.900 -0.002 0.000 1.158 117 G CA 0.849 45.947 45.100 -0.003 0.000 0.771 117 G HN 0.665 nan 8.290 nan 0.000 0.545 118 E N 0.546 120.746 120.200 -0.000 0.000 2.478 118 E HA 0.118 4.470 4.350 0.003 0.000 0.198 118 E C 2.244 178.845 176.600 0.001 0.000 1.046 118 E CA 0.472 56.872 56.400 0.000 0.000 0.870 118 E CB 0.092 29.793 29.700 0.001 0.000 0.818 118 E HN 0.451 nan 8.360 nan 0.000 0.527 119 A N 0.519 123.341 122.820 0.003 0.000 2.348 119 A HA 0.378 4.699 4.320 0.003 0.000 0.224 119 A C 1.559 179.144 177.584 0.002 0.000 1.227 119 A CA 0.479 52.518 52.037 0.003 0.000 0.885 119 A CB 0.117 19.120 19.000 0.005 0.000 0.933 119 A HN 0.239 nan 8.150 nan 0.000 0.506 120 G N 0.034 108.834 108.800 0.001 0.000 2.176 120 G HA2 -0.229 3.732 3.960 0.003 0.000 0.252 120 G HA3 -0.229 3.732 3.960 0.003 0.000 0.252 120 G C -0.182 174.717 174.900 -0.000 0.000 1.024 120 G CA 0.374 45.474 45.100 -0.001 0.000 0.755 120 G HN 0.499 nan 8.290 nan 0.000 0.507 121 D N 0.173 120.573 120.400 0.001 0.000 2.505 121 D HA 0.662 5.304 4.640 0.003 0.000 0.242 121 D C 1.445 177.745 176.300 0.000 0.000 1.136 121 D CA 0.331 54.332 54.000 0.001 0.000 0.954 121 D CB 0.364 41.166 40.800 0.004 0.000 1.002 121 D HN 0.327 nan 8.370 nan 0.000 0.512 122 A N 2.240 125.059 122.820 -0.002 0.000 1.933 122 A HA -0.160 4.161 4.320 0.003 0.000 0.218 122 A C 2.153 179.734 177.584 -0.004 0.000 1.175 122 A CA 2.113 54.148 52.037 -0.004 0.000 0.628 122 A CB -0.684 18.312 19.000 -0.006 0.000 0.814 122 A HN 0.563 nan 8.150 nan 0.000 0.444 123 T N -1.327 113.224 114.554 -0.006 0.000 2.737 123 T HA -0.194 4.158 4.350 0.003 0.000 0.265 123 T C 2.153 176.849 174.700 -0.007 0.000 1.038 123 T CA 2.294 64.388 62.100 -0.009 0.000 1.144 123 T CB -0.999 67.861 68.868 -0.013 0.000 0.866 123 T HN 0.733 nan 8.240 nan 0.000 0.434 124 S N 2.455 118.155 115.700 -0.001 0.000 2.382 124 S HA 0.090 4.562 4.470 0.003 0.000 0.228 124 S C 2.506 177.117 174.600 0.018 0.000 1.027 124 S CA 1.025 59.229 58.200 0.007 0.000 0.991 124 S CB -1.086 62.123 63.200 0.014 0.000 0.823 124 S HN 0.808 nan 8.310 nan 0.000 0.469 125 A N 2.274 125.101 122.820 0.013 0.000 1.908 125 A HA -0.181 4.140 4.320 0.003 0.000 0.218 125 A C 2.131 179.722 177.584 0.013 0.000 1.181 125 A CA 1.798 53.842 52.037 0.012 0.000 0.627 125 A CB -1.128 17.872 19.000 -0.000 0.000 0.818 125 A HN 0.689 nan 8.150 nan 0.000 0.445 126 D N -0.753 119.651 120.400 0.006 0.000 2.144 126 D HA -0.179 4.463 4.640 0.003 0.000 0.200 126 D C 1.945 178.257 176.300 0.020 0.000 0.978 126 D CA 1.639 55.643 54.000 0.007 0.000 0.833 126 D CB -0.148 40.651 40.800 -0.002 0.000 0.961 126 D HN 0.509 nan 8.370 nan 0.000 0.470 127 M N -0.043 119.564 119.600 0.011 0.000 2.086 127 M HA -0.215 4.267 4.480 0.003 0.000 0.261 127 M C 1.937 178.290 176.300 0.088 0.000 1.067 127 M CA 1.202 56.502 55.300 0.000 0.000 1.116 127 M CB -0.025 32.544 32.600 -0.052 0.000 1.348 127 M HN -0.022 nan 8.290 nan 0.000 0.407 128 L N 0.470 121.761 121.223 0.113 0.000 2.079 128 L HA -0.181 4.161 4.340 0.003 0.000 0.210 128 L C 2.343 179.324 176.870 0.184 0.000 1.081 128 L CA 1.361 56.320 54.840 0.199 0.000 0.752 128 L CB -1.597 40.554 42.059 0.153 0.000 0.896 128 L HN 0.410 nan 8.230 nan 0.000 0.433 129 L N -0.106 121.177 121.223 0.099 0.000 2.017 129 L HA -0.146 4.196 4.340 0.003 0.000 0.208 129 L C 2.550 179.491 176.870 0.119 0.000 1.073 129 L CA 1.995 56.876 54.840 0.068 0.000 0.745 129 L CB -0.973 41.091 42.059 0.009 0.000 0.894 129 L HN 0.190 nan 8.230 nan 0.000 0.432 130 A N -0.533 122.352 122.820 0.109 0.000 1.948 130 A HA -0.258 4.063 4.320 0.003 0.000 0.220 130 A C 2.279 179.920 177.584 0.095 0.000 1.177 130 A CA 2.194 54.291 52.037 0.100 0.000 0.636 130 A CB -0.992 18.067 19.000 0.099 0.000 0.815 130 A HN 0.529 nan 8.150 nan 0.000 0.449 131 I N -1.156 119.509 120.570 0.158 0.000 2.286 131 I HA -0.167 4.005 4.170 0.003 0.000 0.245 131 I C 2.250 178.322 176.117 -0.075 0.000 1.104 131 I CA 1.927 63.142 61.300 -0.141 0.000 1.397 131 I CB -0.644 37.150 38.000 -0.343 0.000 1.072 131 I HN 0.576 nan 8.210 nan 0.000 0.417 132 H N 0.596 119.656 119.070 -0.018 0.000 2.319 132 H HA -0.196 4.361 4.556 0.002 0.000 0.297 132 H C 2.070 177.355 175.328 -0.070 0.000 1.097 132 H CA 2.539 58.574 56.048 -0.021 0.000 1.285 132 H CB -0.359 29.416 29.762 0.021 0.000 1.368 132 H HN 0.505 nan 8.280 nan 0.000 0.495 133 T N -1.419 113.192 114.554 0.096 0.000 2.720 133 T HA -0.181 4.170 4.350 0.003 0.000 0.268 133 T C 2.205 176.825 174.700 -0.134 0.000 1.037 133 T CA 2.517 64.627 62.100 0.017 0.000 1.144 133 T CB -1.110 67.782 68.868 0.039 0.000 0.864 133 T HN 0.545 nan 8.240 nan 0.000 0.444 134 T N 1.051 115.471 114.554 -0.224 0.000 2.812 134 T HA 0.142 4.493 4.350 0.003 0.000 0.264 134 T C 2.125 176.409 174.700 -0.693 0.000 1.042 134 T CA 0.742 62.587 62.100 -0.426 0.000 1.140 134 T CB -0.819 67.778 68.868 -0.453 0.000 0.870 134 T HN 0.376 nan 8.240 nan 0.000 0.445 135 L N 0.808 121.684 121.223 -0.579 0.000 2.083 135 L HA -0.058 4.283 4.340 0.003 0.000 0.209 135 L C 3.084 179.737 176.870 -0.361 0.000 1.083 135 L CA 1.630 56.115 54.840 -0.592 0.000 0.752 135 L CB -0.697 41.117 42.059 -0.409 0.000 0.899 135 L HN 0.379 nan 8.230 nan 0.000 0.433 136 E N -0.262 119.761 120.200 -0.295 0.000 2.150 136 E HA -0.205 4.146 4.350 0.003 0.000 0.193 136 E C 2.242 178.843 176.600 0.002 0.000 0.985 136 E CA 0.799 57.109 56.400 -0.150 0.000 0.814 136 E CB -0.001 29.594 29.700 -0.175 0.000 0.752 136 E HN 0.516 nan 8.360 nan 0.000 0.466 137 Q N -0.009 119.769 119.800 -0.038 0.000 2.079 137 Q HA -0.129 4.213 4.340 0.003 0.000 0.200 137 Q C 2.074 178.178 176.000 0.173 0.000 0.974 137 Q CA 1.104 57.012 55.803 0.174 0.000 0.840 137 Q CB -0.353 28.435 28.738 0.083 0.000 0.898 137 Q HN 0.454 nan 8.270 nan 0.000 0.430 138 H N 0.367 119.391 119.070 -0.076 0.000 2.319 138 H HA -0.105 4.452 4.556 0.002 0.000 0.299 138 H C 2.287 177.606 175.328 -0.015 0.000 1.092 138 H CA 1.725 57.696 56.048 -0.128 0.000 1.302 138 H CB -0.893 28.566 29.762 -0.504 0.000 1.373 138 H HN 0.224 nan 8.280 nan 0.000 0.497 139 V N -0.981 119.024 119.914 0.151 0.000 2.332 139 V HA -0.212 3.909 4.120 0.003 0.000 0.248 139 V C 2.367 178.572 176.094 0.185 0.000 1.055 139 V CA 1.980 64.381 62.300 0.169 0.000 1.038 139 V CB -1.111 30.790 31.823 0.131 0.000 0.651 139 V HN 0.528 nan 8.190 nan 0.000 0.450 140 W N 1.423 122.767 121.300 0.074 0.000 2.354 140 W HA -0.112 4.549 4.660 0.001 0.000 0.315 140 W C 2.274 178.857 176.519 0.106 0.000 1.206 140 W CA 2.146 59.534 57.345 0.072 0.000 1.290 140 W CB -0.623 28.865 29.460 0.048 0.000 1.152 140 W HN 0.206 nan 8.180 nan 0.000 0.489 141 M N 0.281 119.459 119.600 -0.704 0.000 2.086 141 M HA -0.235 4.246 4.480 0.003 0.000 0.261 141 M C 2.115 178.281 176.300 -0.223 0.000 1.067 141 M CA 1.563 56.385 55.300 -0.796 0.000 1.116 141 M CB -1.014 31.195 32.600 -0.652 0.000 1.348 141 M HN 0.016 nan 8.290 nan 0.000 0.407 142 L N -0.471 120.726 121.223 -0.043 0.000 2.093 142 L HA -0.124 4.217 4.340 0.003 0.000 0.208 142 L C 2.498 179.441 176.870 0.122 0.000 1.085 142 L CA 1.614 56.493 54.840 0.065 0.000 0.755 142 L CB -1.416 40.719 42.059 0.126 0.000 0.904 142 L HN 0.302 nan 8.230 nan 0.000 0.435 143 S N 0.099 115.863 115.700 0.107 0.000 2.387 143 S HA -0.052 4.419 4.470 0.003 0.000 0.226 143 S C 2.184 176.861 174.600 0.127 0.000 1.026 143 S CA 0.964 59.240 58.200 0.126 0.000 0.972 143 S CB -0.061 63.223 63.200 0.140 0.000 0.814 143 S HN 0.480 nan 8.310 nan 0.000 0.477 144 A N 1.195 124.080 122.820 0.109 0.000 1.877 144 A HA -0.088 4.233 4.320 0.003 0.000 0.216 144 A C 1.863 179.505 177.584 0.097 0.000 1.186 144 A CA 1.405 53.507 52.037 0.107 0.000 0.620 144 A CB -0.957 18.078 19.000 0.058 0.000 0.822 144 A HN 0.487 nan 8.150 nan 0.000 0.443 145 F N 0.579 120.498 119.950 -0.052 0.000 2.091 145 F HA -0.155 4.374 4.527 0.003 0.000 0.299 145 F C 1.601 177.366 175.800 -0.059 0.000 1.103 145 F CA 1.764 59.726 58.000 -0.064 0.000 1.228 145 F CB -0.191 38.763 39.000 -0.077 0.000 0.984 145 F HN 0.121 nan 8.300 nan 0.000 0.477 146 L N 0.381 121.696 121.223 0.153 0.000 2.711 146 L HA -0.024 4.317 4.340 0.003 0.000 0.242 146 L C 0.823 177.681 176.870 -0.020 0.000 1.153 146 L CA 0.473 55.344 54.840 0.051 0.000 0.898 146 L CB -1.233 40.893 42.059 0.112 0.000 1.044 146 L HN 0.237 nan 8.230 nan 0.000 0.437 147 K N 0.000 120.377 120.400 -0.038 0.000 2.780 147 K HA 0.000 4.322 4.320 0.003 0.000 0.191 147 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 147 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543