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 3hsr_1_D DATA FIRST_RESID 5 DATA SEQUENCE HMYLSKQLCF LFYVSSKEII KKYTNYLKEY DLTYTGYIVL MAIENDEKLN DATA SEQUENCE IKKLGERVFL DSGTLTPLLK KLEKKDYVVR TXXXXXXXXL QISLTEQGKA DATA SEQUENCE IKSPLAEISV KVFNEFNISE REASDIINNL RNFVSKNF 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.358 175.328 0.049 0.000 0.993 5 H CA 0.000 56.084 56.048 0.059 0.000 1.023 5 H CB 0.000 29.783 29.762 0.035 0.000 1.292 6 M N -0.004 119.693 119.600 0.162 0.000 2.099 6 M HA -0.063 4.416 4.480 -0.002 0.000 0.262 6 M C 1.146 177.394 176.300 -0.087 0.000 1.067 6 M CA 2.020 57.327 55.300 0.010 0.000 1.124 6 M CB -0.086 32.486 32.600 -0.046 0.000 1.353 6 M HN 0.313 nan 8.290 nan 0.000 0.410 7 Y N -1.238 119.092 120.300 0.050 0.000 2.314 7 Y HA -0.070 4.480 4.550 -0.000 0.000 0.294 7 Y C 2.028 177.957 175.900 0.047 0.000 1.119 7 Y CA 0.823 58.946 58.100 0.038 0.000 1.179 7 Y CB -0.478 37.998 38.460 0.027 0.000 1.025 7 Y HN 0.198 nan 8.280 nan 0.000 0.541 8 L N 0.222 121.573 121.223 0.213 0.000 2.013 8 L HA -0.282 4.056 4.340 -0.002 0.000 0.212 8 L C 2.576 179.482 176.870 0.060 0.000 1.073 8 L CA 2.386 57.300 54.840 0.124 0.000 0.753 8 L CB -0.949 41.179 42.059 0.115 0.000 0.890 8 L HN 0.305 nan 8.230 nan 0.000 0.432 9 S N -1.380 114.345 115.700 0.042 0.000 2.406 9 S HA -0.244 4.225 4.470 -0.002 0.000 0.228 9 S C 2.112 176.720 174.600 0.013 0.000 1.020 9 S CA 1.131 59.334 58.200 0.006 0.000 0.965 9 S CB -0.604 62.595 63.200 -0.001 0.000 0.798 9 S HN 0.527 nan 8.310 nan 0.000 0.488 10 K N 1.232 121.629 120.400 -0.006 0.000 2.063 10 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 10 K C 2.473 179.119 176.600 0.078 0.000 1.048 10 K CA 1.804 58.083 56.287 -0.014 0.000 0.928 10 K CB -0.234 32.193 32.500 -0.122 0.000 0.713 10 K HN 0.586 nan 8.250 nan 0.000 0.442 11 Q N 0.212 120.071 119.800 0.099 0.000 2.083 11 Q HA -0.141 4.198 4.340 -0.002 0.000 0.198 11 Q C 2.238 178.325 176.000 0.146 0.000 0.969 11 Q CA 1.090 56.979 55.803 0.143 0.000 0.838 11 Q CB -0.173 28.637 28.738 0.120 0.000 0.900 11 Q HN 0.263 nan 8.270 nan 0.000 0.436 12 L N 0.701 121.977 121.223 0.089 0.000 2.017 12 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 12 L C 2.167 179.099 176.870 0.102 0.000 1.073 12 L CA 1.821 56.697 54.840 0.061 0.000 0.745 12 L CB -0.639 41.414 42.059 -0.010 0.000 0.894 12 L HN 0.239 nan 8.230 nan 0.000 0.432 13 C N -1.086 118.275 119.300 0.101 0.000 2.466 13 C HA -0.088 4.370 4.460 -0.002 0.000 0.278 13 C C 2.519 177.660 174.990 0.252 0.000 1.288 13 C CA 0.512 59.614 59.018 0.140 0.000 1.722 13 C CB -1.298 26.493 27.740 0.086 0.000 2.017 13 C HN 0.672 nan 8.230 nan 0.000 0.488 14 F N 1.661 121.671 119.950 0.101 0.000 2.102 14 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 14 F C 2.117 178.023 175.800 0.178 0.000 1.105 14 F CA 1.462 59.545 58.000 0.140 0.000 1.239 14 F CB -0.559 38.489 39.000 0.080 0.000 0.991 14 F HN 0.099 nan 8.300 nan 0.000 0.474 15 L N -1.303 120.004 121.223 0.139 0.000 2.083 15 L HA -0.225 4.113 4.340 -0.002 0.000 0.209 15 L C 2.402 179.234 176.870 -0.064 0.000 1.083 15 L CA 1.419 56.256 54.840 -0.005 0.000 0.752 15 L CB -0.865 41.229 42.059 0.059 0.000 0.899 15 L HN 0.191 nan 8.230 nan 0.000 0.433 16 F N -0.342 119.562 119.950 -0.076 0.000 2.146 16 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 16 F C 2.611 178.350 175.800 -0.100 0.000 1.096 16 F CA 1.338 59.282 58.000 -0.094 0.000 1.275 16 F CB -0.335 38.612 39.000 -0.089 0.000 1.008 16 F HN 0.017 nan 8.300 nan 0.000 0.480 17 Y N 0.630 120.916 120.300 -0.023 0.000 2.081 17 Y HA -0.281 4.268 4.550 -0.002 0.000 0.280 17 Y C 2.169 177.875 175.900 -0.324 0.000 1.163 17 Y CA 2.307 60.324 58.100 -0.138 0.000 1.135 17 Y CB -1.052 37.333 38.460 -0.125 0.000 0.970 17 Y HN -0.057 nan 8.280 nan 0.000 0.498 18 V N -0.342 119.212 119.914 -0.599 0.000 2.295 18 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 18 V C 2.441 178.235 176.094 -0.501 0.000 1.049 18 V CA 2.150 64.060 62.300 -0.651 0.000 1.024 18 V CB -0.981 30.519 31.823 -0.540 0.000 0.648 18 V HN 0.465 nan 8.190 nan 0.000 0.447 19 S N -0.350 115.077 115.700 -0.454 0.000 2.356 19 S HA -0.214 4.255 4.470 -0.002 0.000 0.223 19 S C 2.218 176.533 174.600 -0.475 0.000 1.032 19 S CA 1.778 59.718 58.200 -0.434 0.000 1.005 19 S CB -0.436 62.517 63.200 -0.413 0.000 0.867 19 S HN 0.577 nan 8.310 nan 0.000 0.449 20 S N 1.294 116.618 115.700 -0.627 0.000 2.368 20 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 20 S C 1.924 176.288 174.600 -0.394 0.000 1.030 20 S CA 1.605 59.467 58.200 -0.564 0.000 0.999 20 S CB -0.293 62.450 63.200 -0.762 0.000 0.844 20 S HN 0.505 nan 8.310 nan 0.000 0.459 21 K N 0.521 120.656 120.400 -0.441 0.000 2.026 21 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 21 K C 2.038 178.480 176.600 -0.264 0.000 1.048 21 K CA 1.632 57.691 56.287 -0.381 0.000 0.929 21 K CB -0.170 31.994 32.500 -0.560 0.000 0.713 21 K HN 0.271 nan 8.250 nan 0.000 0.439 22 E N 0.590 120.647 120.200 -0.238 0.000 2.150 22 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 22 E C 2.097 178.745 176.600 0.079 0.000 0.985 22 E CA 0.945 57.299 56.400 -0.077 0.000 0.814 22 E CB -0.065 29.612 29.700 -0.038 0.000 0.752 22 E HN 0.447 nan 8.360 nan 0.000 0.466 23 I N 0.836 121.415 120.570 0.016 0.000 2.202 23 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 23 I C 2.414 178.638 176.117 0.178 0.000 1.091 23 I CA 0.913 62.318 61.300 0.176 0.000 1.368 23 I CB -0.191 37.827 38.000 0.030 0.000 1.058 23 I HN 0.027 nan 8.210 nan 0.000 0.410 24 I N 0.711 121.226 120.570 -0.091 0.000 2.286 24 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 24 I C 2.590 178.622 176.117 -0.142 0.000 1.115 24 I CA 1.330 62.419 61.300 -0.351 0.000 1.392 24 I CB -0.371 37.209 38.000 -0.702 0.000 1.065 24 I HN 0.218 nan 8.210 nan 0.000 0.418 25 K N 1.498 121.843 120.400 -0.092 0.000 2.097 25 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 25 K C 2.085 178.668 176.600 -0.030 0.000 1.049 25 K CA 1.374 57.624 56.287 -0.062 0.000 0.933 25 K CB 0.067 32.523 32.500 -0.073 0.000 0.717 25 K HN 0.201 nan 8.250 nan 0.000 0.442 26 K N -0.406 120.000 120.400 0.009 0.000 2.025 26 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 26 K C 2.158 178.768 176.600 0.017 0.000 1.049 26 K CA 1.656 57.915 56.287 -0.047 0.000 0.933 26 K CB -0.300 32.152 32.500 -0.080 0.000 0.714 26 K HN 0.212 nan 8.250 nan 0.000 0.438 27 Y N 1.545 121.905 120.300 0.099 0.000 2.165 27 Y HA -0.235 4.313 4.550 -0.002 0.000 0.286 27 Y C 2.732 178.667 175.900 0.057 0.000 1.155 27 Y CA 1.583 59.751 58.100 0.113 0.000 1.164 27 Y CB -0.652 37.916 38.460 0.180 0.000 0.978 27 Y HN 0.082 nan 8.280 nan 0.000 0.513 28 T N 0.117 114.779 114.554 0.179 0.000 2.759 28 T HA -0.189 4.159 4.350 -0.002 0.000 0.269 28 T C 1.647 176.363 174.700 0.027 0.000 1.042 28 T CA 1.452 63.612 62.100 0.099 0.000 1.140 28 T CB -0.339 68.560 68.868 0.051 0.000 0.864 28 T HN 0.349 nan 8.240 nan 0.000 0.455 29 N N 0.684 119.346 118.700 -0.064 0.000 2.069 29 N HA -0.087 4.651 4.740 -0.002 0.000 0.191 29 N C 1.584 176.972 175.510 -0.202 0.000 1.031 29 N CA 1.346 54.283 53.050 -0.187 0.000 0.852 29 N CB -0.561 37.707 38.487 -0.365 0.000 1.018 29 N HN 0.477 nan 8.380 nan 0.000 0.423 30 Y N 0.931 121.215 120.300 -0.027 0.000 2.373 30 Y HA 0.096 4.645 4.550 -0.002 0.000 0.293 30 Y C 2.191 178.149 175.900 0.097 0.000 1.129 30 Y CA 0.436 58.538 58.100 0.004 0.000 1.226 30 Y CB -0.330 38.099 38.460 -0.051 0.000 1.000 30 Y HN 0.003 nan 8.280 nan 0.000 0.549 31 L N -0.421 120.923 121.223 0.201 0.000 2.395 31 L HA -0.126 4.213 4.340 -0.002 0.000 0.218 31 L C 2.062 179.069 176.870 0.228 0.000 1.130 31 L CA 0.717 55.693 54.840 0.226 0.000 0.826 31 L CB -0.338 41.789 42.059 0.115 0.000 0.941 31 L HN 0.142 nan 8.230 nan 0.000 0.451 32 K N 0.436 120.913 120.400 0.128 0.000 2.074 32 K HA -0.293 4.026 4.320 -0.002 0.000 0.209 32 K C 1.905 178.544 176.600 0.064 0.000 1.048 32 K CA 1.866 58.201 56.287 0.080 0.000 0.926 32 K CB -0.177 32.336 32.500 0.021 0.000 0.713 32 K HN 0.316 nan 8.250 nan 0.000 0.444 33 E N 0.097 120.318 120.200 0.035 0.000 2.209 33 E HA -0.206 4.142 4.350 -0.002 0.000 0.196 33 E C 0.918 177.379 176.600 -0.232 0.000 0.993 33 E CA 1.268 57.591 56.400 -0.128 0.000 0.819 33 E CB 0.045 29.609 29.700 -0.227 0.000 0.745 33 E HN 0.419 nan 8.360 nan 0.000 0.477 34 Y N -0.376 119.984 120.300 0.099 0.000 2.458 34 Y HA 0.135 4.684 4.550 -0.002 0.000 0.256 34 Y C 0.485 176.503 175.900 0.197 0.000 1.159 34 Y CA 0.359 58.552 58.100 0.155 0.000 1.261 34 Y CB 0.486 39.020 38.460 0.122 0.000 1.119 34 Y HN 0.016 nan 8.280 nan 0.000 0.524 35 D N 0.435 120.971 120.400 0.226 0.000 2.882 35 D HA -0.229 4.410 4.640 -0.002 0.000 0.229 35 D C -0.719 175.704 176.300 0.205 0.000 1.167 35 D CA 0.583 54.688 54.000 0.174 0.000 0.759 35 D CB -1.084 39.787 40.800 0.118 0.000 1.088 35 D HN 0.287 nan 8.370 nan 0.000 0.425 36 L N 0.390 121.762 121.223 0.248 0.000 2.325 36 L HA 0.441 4.780 4.340 -0.002 0.000 0.279 36 L C 1.354 178.332 176.870 0.180 0.000 1.054 36 L CA -0.272 54.706 54.840 0.230 0.000 0.804 36 L CB 1.466 43.667 42.059 0.237 0.000 1.200 36 L HN 0.140 nan 8.230 nan 0.000 0.436 37 T N -1.656 112.999 114.554 0.168 0.000 2.874 37 T HA 0.078 4.427 4.350 -0.002 0.000 0.281 37 T C 0.885 175.717 174.700 0.219 0.000 0.994 37 T CA -0.326 61.876 62.100 0.170 0.000 1.015 37 T CB 0.844 69.797 68.868 0.143 0.000 1.028 37 T HN 0.497 nan 8.240 nan 0.000 0.523 38 Y N 1.692 122.048 120.300 0.095 0.000 2.128 38 Y HA -0.132 4.417 4.550 -0.002 0.000 0.284 38 Y C 2.678 178.660 175.900 0.137 0.000 1.154 38 Y CA 2.438 60.604 58.100 0.110 0.000 1.149 38 Y CB -1.160 37.342 38.460 0.069 0.000 0.976 38 Y HN 0.791 nan 8.280 nan 0.000 0.505 39 T N -0.341 114.277 114.554 0.105 0.000 2.788 39 T HA -0.132 4.216 4.350 -0.002 0.000 0.268 39 T C 2.047 176.739 174.700 -0.014 0.000 1.044 39 T CA 1.331 63.423 62.100 -0.014 0.000 1.139 39 T CB -1.031 67.873 68.868 0.060 0.000 0.867 39 T HN 0.583 nan 8.240 nan 0.000 0.454 40 G N 0.108 108.944 108.800 0.060 0.000 2.422 40 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 40 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 40 G C 1.347 176.277 174.900 0.050 0.000 1.146 40 G CA 0.710 45.852 45.100 0.069 0.000 0.769 40 G HN 0.539 nan 8.290 nan 0.000 0.547 41 Y N 1.463 121.709 120.300 -0.091 0.000 2.114 41 Y HA -0.124 4.425 4.550 -0.002 0.000 0.284 41 Y C 2.625 178.404 175.900 -0.202 0.000 1.143 41 Y CA 1.142 59.153 58.100 -0.148 0.000 1.135 41 Y CB -0.250 38.129 38.460 -0.135 0.000 0.980 41 Y HN 0.111 nan 8.280 nan 0.000 0.499 42 I N -0.532 119.826 120.570 -0.354 0.000 2.194 42 I HA -0.329 3.840 4.170 -0.002 0.000 0.246 42 I C 2.384 178.330 176.117 -0.286 0.000 1.093 42 I CA 1.613 62.656 61.300 -0.428 0.000 1.355 42 I CB -1.291 36.493 38.000 -0.360 0.000 1.046 42 I HN 0.212 nan 8.210 nan 0.000 0.413 43 V N 1.091 120.900 119.914 -0.175 0.000 2.261 43 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 43 V C 2.601 178.617 176.094 -0.130 0.000 1.047 43 V CA 1.552 63.784 62.300 -0.113 0.000 1.015 43 V CB -0.482 31.311 31.823 -0.050 0.000 0.642 43 V HN 0.339 nan 8.190 nan 0.000 0.446 44 L N -0.890 120.246 121.223 -0.146 0.000 2.043 44 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 44 L C 2.442 179.181 176.870 -0.218 0.000 1.075 44 L CA 1.371 56.114 54.840 -0.162 0.000 0.752 44 L CB -0.505 41.445 42.059 -0.181 0.000 0.891 44 L HN 0.331 nan 8.230 nan 0.000 0.432 45 M N -0.996 118.401 119.600 -0.338 0.000 2.686 45 M HA -0.026 4.452 4.480 -0.002 0.000 0.246 45 M C 1.962 178.132 176.300 -0.216 0.000 1.096 45 M CA 0.849 55.945 55.300 -0.339 0.000 1.076 45 M CB -1.192 31.078 32.600 -0.552 0.000 1.504 45 M HN 0.226 nan 8.290 nan 0.000 0.524 46 A N -0.308 122.409 122.820 -0.171 0.000 2.252 46 A HA 0.297 4.615 4.320 -0.002 0.000 0.213 46 A C 1.008 178.541 177.584 -0.085 0.000 1.188 46 A CA -0.142 51.827 52.037 -0.112 0.000 0.863 46 A CB 0.129 19.073 19.000 -0.093 0.000 0.893 46 A HN 0.352 nan 8.150 nan 0.000 0.495 47 I N 1.571 122.090 120.570 -0.086 0.000 2.315 47 I HA 0.202 4.370 4.170 -0.002 0.000 0.291 47 I C -0.313 175.767 176.117 -0.061 0.000 1.006 47 I CA -0.590 60.672 61.300 -0.062 0.000 1.265 47 I CB 1.145 39.116 38.000 -0.049 0.000 1.387 47 I HN 0.095 nan 8.210 nan 0.000 0.475 48 E N 4.451 124.622 120.200 -0.048 0.000 2.373 48 E HA 0.095 4.444 4.350 -0.002 0.000 0.263 48 E C 0.606 177.186 176.600 -0.034 0.000 1.073 48 E CA -0.070 56.304 56.400 -0.043 0.000 0.894 48 E CB 0.662 30.340 29.700 -0.036 0.000 1.008 48 E HN 0.445 nan 8.360 nan 0.000 0.420 49 N N 1.031 119.712 118.700 -0.032 0.000 2.091 49 N HA -0.181 4.558 4.740 -0.002 0.000 0.193 49 N C 0.673 176.174 175.510 -0.016 0.000 1.021 49 N CA 1.387 54.422 53.050 -0.025 0.000 0.862 49 N CB 0.146 38.621 38.487 -0.021 0.000 1.018 49 N HN 0.382 nan 8.380 nan 0.000 0.429 50 D N -0.345 120.046 120.400 -0.015 0.000 2.440 50 D HA 0.010 4.649 4.640 -0.002 0.000 0.216 50 D C -0.471 175.823 176.300 -0.010 0.000 1.150 50 D CA -0.022 53.973 54.000 -0.010 0.000 0.832 50 D CB 0.371 41.166 40.800 -0.009 0.000 0.992 50 D HN 0.436 nan 8.370 nan 0.000 0.502 51 E N 1.130 121.322 120.200 -0.014 0.000 2.249 51 E HA 0.189 4.538 4.350 -0.002 0.000 0.280 51 E C -0.667 175.926 176.600 -0.013 0.000 1.016 51 E CA -0.538 55.852 56.400 -0.016 0.000 0.830 51 E CB 1.056 30.743 29.700 -0.021 0.000 1.081 51 E HN -0.211 nan 8.360 nan 0.000 0.395 52 K N 4.152 124.545 120.400 -0.012 0.000 2.265 52 K HA 0.384 4.702 4.320 -0.002 0.000 0.267 52 K C -0.953 175.639 176.600 -0.014 0.000 0.994 52 K CA -0.859 55.422 56.287 -0.010 0.000 0.860 52 K CB 1.348 33.843 32.500 -0.007 0.000 1.099 52 K HN 0.423 nan 8.250 nan 0.000 0.448 53 L N 2.502 123.717 121.223 -0.015 0.000 2.410 53 L HA 0.383 4.722 4.340 -0.002 0.000 0.270 53 L C -0.897 175.962 176.870 -0.018 0.000 0.983 53 L CA -0.533 54.296 54.840 -0.019 0.000 0.822 53 L CB 1.813 43.858 42.059 -0.024 0.000 1.285 53 L HN 0.488 nan 8.230 nan 0.000 0.409 54 N N 3.346 122.035 118.700 -0.020 0.000 2.492 54 N HA 0.093 4.831 4.740 -0.002 0.000 0.260 54 N C 1.135 176.632 175.510 -0.022 0.000 1.215 54 N CA 0.379 53.418 53.050 -0.019 0.000 0.923 54 N CB 0.732 39.207 38.487 -0.019 0.000 1.092 54 N HN 0.859 nan 8.380 nan 0.000 0.448 55 I N 2.363 122.923 120.570 -0.018 0.000 2.335 55 I HA -0.273 3.896 4.170 -0.002 0.000 0.251 55 I C 1.362 177.464 176.117 -0.025 0.000 1.129 55 I CA 1.258 62.547 61.300 -0.018 0.000 1.402 55 I CB 0.063 38.056 38.000 -0.012 0.000 1.069 55 I HN 0.544 nan 8.210 nan 0.000 0.424 56 K N 1.074 121.458 120.400 -0.026 0.000 2.026 56 K HA -0.186 4.132 4.320 -0.002 0.000 0.208 56 K C 1.999 178.571 176.600 -0.047 0.000 1.048 56 K CA 1.396 57.663 56.287 -0.033 0.000 0.929 56 K CB -0.506 31.976 32.500 -0.030 0.000 0.713 56 K HN 0.383 nan 8.250 nan 0.000 0.439 57 K N 0.744 121.117 120.400 -0.044 0.000 2.063 57 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 57 K C 2.141 178.705 176.600 -0.060 0.000 1.048 57 K CA 1.065 57.320 56.287 -0.053 0.000 0.928 57 K CB -0.281 32.194 32.500 -0.043 0.000 0.713 57 K HN -0.029 nan 8.250 nan 0.000 0.442 58 L N 0.628 121.822 121.223 -0.048 0.000 2.046 58 L HA -0.064 4.274 4.340 -0.002 0.000 0.208 58 L C 2.095 178.933 176.870 -0.054 0.000 1.077 58 L CA 2.077 56.889 54.840 -0.047 0.000 0.747 58 L CB -1.002 41.037 42.059 -0.034 0.000 0.896 58 L HN 0.192 nan 8.230 nan 0.000 0.432 59 G N -1.152 107.618 108.800 -0.051 0.000 2.422 59 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 59 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 59 G C 1.404 176.242 174.900 -0.105 0.000 1.146 59 G CA 0.819 45.887 45.100 -0.053 0.000 0.769 59 G HN 0.563 nan 8.290 nan 0.000 0.547 60 E N -0.132 119.984 120.200 -0.140 0.000 2.077 60 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 60 E C 2.569 178.966 176.600 -0.337 0.000 0.989 60 E CA 0.542 56.792 56.400 -0.249 0.000 0.800 60 E CB -0.124 29.460 29.700 -0.193 0.000 0.746 60 E HN 0.312 nan 8.360 nan 0.000 0.452 61 R N 0.655 121.044 120.500 -0.185 0.000 2.096 61 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 61 R C 2.057 178.335 176.300 -0.037 0.000 1.127 61 R CA 1.536 57.562 56.100 -0.123 0.000 0.968 61 R CB 0.111 30.369 30.300 -0.070 0.000 0.861 61 R HN 0.207 nan 8.270 nan 0.000 0.440 62 V N -3.866 116.044 119.914 -0.008 0.000 3.319 62 V HA 0.263 4.382 4.120 -0.002 0.000 0.317 62 V C -0.027 176.235 176.094 0.280 0.000 1.411 62 V CA -0.318 62.060 62.300 0.131 0.000 1.112 62 V CB -0.623 31.219 31.823 0.032 0.000 1.031 62 V HN 0.257 nan 8.190 nan 0.000 0.448 63 F N -0.530 119.398 119.950 -0.037 0.000 3.074 63 F HA -0.206 4.320 4.527 -0.002 0.000 0.287 63 F C 0.229 176.001 175.800 -0.046 0.000 0.932 63 F CA 0.551 58.527 58.000 -0.040 0.000 0.995 63 F CB -1.629 37.333 39.000 -0.064 0.000 0.966 63 F HN 0.235 nan 8.300 nan 0.000 0.721 64 L N 0.297 121.562 121.223 0.069 0.000 2.362 64 L HA 0.484 4.823 4.340 -0.002 0.000 0.271 64 L C 0.262 177.138 176.870 0.011 0.000 1.002 64 L CA -1.206 53.658 54.840 0.040 0.000 0.818 64 L CB 1.524 43.600 42.059 0.029 0.000 1.298 64 L HN 0.051 nan 8.230 nan 0.000 0.420 65 D N 0.325 120.733 120.400 0.014 0.000 2.433 65 D HA 0.113 4.752 4.640 -0.002 0.000 0.255 65 D C 0.610 176.912 176.300 0.004 0.000 1.226 65 D CA -0.507 53.496 54.000 0.005 0.000 1.015 65 D CB 1.087 41.892 40.800 0.009 0.000 1.091 65 D HN 0.313 nan 8.370 nan 0.000 0.527 66 S N -1.003 114.698 115.700 0.001 0.000 2.414 66 S HA 0.068 4.536 4.470 -0.002 0.000 0.227 66 S C 1.924 176.528 174.600 0.006 0.000 1.022 66 S CA 0.720 58.921 58.200 0.001 0.000 0.958 66 S CB -0.495 62.704 63.200 -0.002 0.000 0.797 66 S HN 0.735 nan 8.310 nan 0.000 0.493 67 G N 1.272 110.077 108.800 0.008 0.000 2.432 67 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.219 67 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.219 67 G C 1.349 176.258 174.900 0.014 0.000 1.135 67 G CA 1.468 46.575 45.100 0.011 0.000 0.767 67 G HN 0.498 nan 8.290 nan 0.000 0.550 68 T N 0.597 115.160 114.554 0.015 0.000 2.976 68 T HA 0.158 4.507 4.350 -0.002 0.000 0.257 68 T C 2.323 177.035 174.700 0.019 0.000 1.051 68 T CA 0.086 62.198 62.100 0.020 0.000 1.141 68 T CB -0.030 68.852 68.868 0.022 0.000 0.881 68 T HN 0.098 nan 8.240 nan 0.000 0.461 69 L N 0.913 122.145 121.223 0.014 0.000 2.141 69 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 69 L C 2.807 179.686 176.870 0.014 0.000 1.094 69 L CA 1.064 55.911 54.840 0.012 0.000 0.763 69 L CB -0.696 41.366 42.059 0.004 0.000 0.908 69 L HN 0.300 nan 8.230 nan 0.000 0.437 70 T N 0.396 114.957 114.554 0.013 0.000 2.652 70 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 70 T C -0.617 174.093 174.700 0.016 0.000 1.039 70 T CA 1.778 63.885 62.100 0.012 0.000 1.153 70 T CB -0.952 67.922 68.868 0.010 0.000 0.863 70 T HN 0.286 nan 8.240 nan 0.000 0.428 71 P HA 0.035 nan 4.420 nan 0.000 0.217 71 P C 1.697 179.014 177.300 0.029 0.000 1.151 71 P CA 0.897 64.010 63.100 0.023 0.000 0.828 71 P CB -0.227 31.488 31.700 0.024 0.000 0.788 72 L N -0.972 120.270 121.223 0.031 0.000 2.027 72 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 72 L C 2.761 179.655 176.870 0.040 0.000 1.074 72 L CA 1.398 56.261 54.840 0.039 0.000 0.745 72 L CB -1.058 41.022 42.059 0.036 0.000 0.898 72 L HN -0.080 nan 8.230 nan 0.000 0.433 73 L N -0.280 120.961 121.223 0.030 0.000 2.083 73 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 73 L C 2.596 179.484 176.870 0.029 0.000 1.083 73 L CA 1.344 56.202 54.840 0.030 0.000 0.752 73 L CB -0.464 41.606 42.059 0.019 0.000 0.899 73 L HN 0.244 nan 8.230 nan 0.000 0.433 74 K N 0.126 120.540 120.400 0.023 0.000 2.097 74 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 74 K C 2.122 178.731 176.600 0.016 0.000 1.050 74 K CA 1.078 57.375 56.287 0.017 0.000 0.938 74 K CB -0.065 32.443 32.500 0.013 0.000 0.718 74 K HN 0.250 nan 8.250 nan 0.000 0.442 75 K N 0.997 121.413 120.400 0.025 0.000 2.032 75 K HA -0.111 4.207 4.320 -0.002 0.000 0.209 75 K C 2.138 178.753 176.600 0.025 0.000 1.048 75 K CA 1.265 57.568 56.287 0.026 0.000 0.927 75 K CB -0.250 32.277 32.500 0.045 0.000 0.712 75 K HN 0.096 nan 8.250 nan 0.000 0.441 76 L N 0.931 122.190 121.223 0.060 0.000 2.131 76 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 76 L C 2.630 179.526 176.870 0.042 0.000 1.092 76 L CA 1.203 56.106 54.840 0.106 0.000 0.759 76 L CB -0.375 41.771 42.059 0.146 0.000 0.903 76 L HN 0.333 nan 8.230 nan 0.000 0.435 77 E N 0.414 120.628 120.200 0.023 0.000 2.047 77 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 77 E C 2.119 178.696 176.600 -0.037 0.000 0.987 77 E CA 0.939 57.340 56.400 0.002 0.000 0.799 77 E CB 0.202 29.907 29.700 0.008 0.000 0.752 77 E HN 0.282 nan 8.360 nan 0.000 0.449 78 K N 0.501 120.878 120.400 -0.040 0.000 2.209 78 K HA -0.129 4.189 4.320 -0.002 0.000 0.204 78 K C 1.791 178.324 176.600 -0.112 0.000 1.048 78 K CA 0.974 57.227 56.287 -0.056 0.000 0.940 78 K CB -0.037 32.442 32.500 -0.035 0.000 0.729 78 K HN 0.107 nan 8.250 nan 0.000 0.451 79 K N 0.875 121.164 120.400 -0.185 0.000 2.525 79 K HA -0.047 4.272 4.320 -0.002 0.000 0.192 79 K C -0.517 175.757 176.600 -0.543 0.000 1.029 79 K CA 0.201 56.243 56.287 -0.408 0.000 1.029 79 K CB 0.158 32.311 32.500 -0.579 0.000 0.814 79 K HN 0.048 nan 8.250 nan 0.000 0.503 80 D N -1.036 119.209 120.400 -0.259 0.000 2.772 80 D HA -0.207 4.431 4.640 -0.002 0.000 0.233 80 D C -0.140 176.136 176.300 -0.039 0.000 1.143 80 D CA 0.910 54.832 54.000 -0.131 0.000 0.700 80 D CB -1.293 39.449 40.800 -0.097 0.000 1.076 80 D HN 0.310 nan 8.370 nan 0.000 0.430 81 Y N -1.236 119.083 120.300 0.032 0.000 2.524 81 Y HA 0.261 4.810 4.550 -0.002 0.000 0.270 81 Y C 1.449 177.359 175.900 0.017 0.000 1.094 81 Y CA 0.438 58.556 58.100 0.031 0.000 1.276 81 Y CB 0.507 38.990 38.460 0.039 0.000 1.130 81 Y HN 0.163 nan 8.280 nan 0.000 0.536 82 V N -2.265 117.744 119.914 0.157 0.000 3.078 82 V HA 0.823 4.941 4.120 -0.002 0.000 0.311 82 V C -1.148 174.977 176.094 0.051 0.000 1.138 82 V CA -1.305 61.047 62.300 0.087 0.000 1.007 82 V CB 1.974 33.839 31.823 0.070 0.000 1.045 82 V HN -0.280 nan 8.190 nan 0.000 0.432 83 V N 2.875 122.810 119.914 0.035 0.000 2.680 83 V HA 0.726 4.845 4.120 -0.002 0.000 0.309 83 V C -0.364 175.739 176.094 0.016 0.000 1.052 83 V CA -0.694 61.619 62.300 0.022 0.000 0.908 83 V CB 2.025 33.859 31.823 0.018 0.000 1.001 83 V HN 1.079 nan 8.190 nan 0.000 0.431 84 R N 4.090 124.596 120.500 0.011 0.000 2.393 84 R HA 0.735 5.074 4.340 -0.002 0.000 0.310 84 R C -0.684 175.619 176.300 0.005 0.000 0.968 84 R CA -0.481 55.624 56.100 0.007 0.000 0.867 84 R CB 2.056 32.360 30.300 0.007 0.000 1.124 84 R HN 0.845 nan 8.270 nan 0.000 0.450 95 Q N 4.247 124.045 119.800 -0.004 0.000 2.316 95 Q HA 0.629 4.968 4.340 -0.002 0.000 0.264 95 Q C -0.589 175.410 176.000 -0.002 0.000 0.987 95 Q CA -0.428 55.372 55.803 -0.005 0.000 0.852 95 Q CB 3.068 31.803 28.738 -0.005 0.000 1.287 95 Q HN 0.522 nan 8.270 nan 0.000 0.448 96 I N 1.701 122.269 120.570 -0.004 0.000 2.377 96 I HA 0.429 4.598 4.170 -0.002 0.000 0.293 96 I C 0.164 176.280 176.117 -0.001 0.000 0.987 96 I CA -0.544 60.755 61.300 -0.000 0.000 1.185 96 I CB 1.628 39.626 38.000 -0.003 0.000 1.341 96 I HN 0.560 nan 8.210 nan 0.000 0.455 97 S N 5.988 121.691 115.700 0.006 0.000 2.579 97 S HA 0.628 5.097 4.470 -0.002 0.000 0.272 97 S C -0.774 173.836 174.600 0.016 0.000 1.141 97 S CA -1.039 57.165 58.200 0.005 0.000 0.843 97 S CB 1.556 64.759 63.200 0.004 0.000 1.122 97 S HN 0.463 nan 8.310 nan 0.000 0.468 98 L N 2.708 123.939 121.223 0.014 0.000 2.456 98 L HA 0.288 4.627 4.340 -0.002 0.000 0.272 98 L C 1.350 178.245 176.870 0.041 0.000 1.189 98 L CA -0.303 54.555 54.840 0.030 0.000 0.846 98 L CB 0.458 42.524 42.059 0.012 0.000 1.111 98 L HN 0.998 nan 8.230 nan 0.000 0.475 99 T N -1.573 113.022 114.554 0.069 0.000 2.732 99 T HA 0.107 4.456 4.350 -0.002 0.000 0.287 99 T C 1.015 175.751 174.700 0.061 0.000 0.993 99 T CA -0.846 61.293 62.100 0.064 0.000 0.966 99 T CB 0.935 69.853 68.868 0.085 0.000 1.047 99 T HN 0.487 nan 8.240 nan 0.000 0.527 100 E N -0.070 120.162 120.200 0.053 0.000 2.110 100 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 100 E C 2.093 178.735 176.600 0.071 0.000 0.988 100 E CA 1.276 57.706 56.400 0.049 0.000 0.804 100 E CB -0.372 29.352 29.700 0.039 0.000 0.745 100 E HN 0.839 nan 8.360 nan 0.000 0.458 101 Q N 0.121 119.982 119.800 0.103 0.000 2.119 101 Q HA -0.079 4.259 4.340 -0.002 0.000 0.201 101 Q C 2.130 178.237 176.000 0.179 0.000 0.972 101 Q CA 1.493 57.388 55.803 0.153 0.000 0.847 101 Q CB -0.272 28.580 28.738 0.190 0.000 0.903 101 Q HN 0.280 nan 8.270 nan 0.000 0.433 102 G N 1.102 110.016 108.800 0.189 0.000 2.446 102 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 102 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 102 G C 1.274 176.172 174.900 -0.002 0.000 1.168 102 G CA 0.958 46.105 45.100 0.079 0.000 0.771 102 G HN 0.316 nan 8.290 nan 0.000 0.551 103 K N 0.687 121.099 120.400 0.020 0.000 2.103 103 K HA 0.016 4.335 4.320 -0.002 0.000 0.207 103 K C 2.840 179.443 176.600 0.005 0.000 1.048 103 K CA 1.034 57.322 56.287 0.002 0.000 0.930 103 K CB -0.221 32.285 32.500 0.011 0.000 0.716 103 K HN 0.283 nan 8.250 nan 0.000 0.444 104 A N 1.698 124.536 122.820 0.030 0.000 2.015 104 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 104 A C 2.049 179.656 177.584 0.038 0.000 1.163 104 A CA 1.111 53.172 52.037 0.040 0.000 0.646 104 A CB -0.636 18.401 19.000 0.063 0.000 0.806 104 A HN 0.487 nan 8.150 nan 0.000 0.448 105 I N -4.224 116.354 120.570 0.014 0.000 3.860 105 I HA 0.244 4.413 4.170 -0.002 0.000 0.319 105 I C 1.736 177.803 176.117 -0.084 0.000 1.279 105 I CA 0.748 62.043 61.300 -0.009 0.000 1.220 105 I CB 0.045 38.035 38.000 -0.016 0.000 1.027 105 I HN 0.015 nan 8.210 nan 0.000 0.428 106 K N 1.953 122.307 120.400 -0.078 0.000 2.044 106 K HA -0.146 4.173 4.320 -0.002 0.000 0.210 106 K C 2.115 178.680 176.600 -0.058 0.000 1.049 106 K CA 2.248 58.484 56.287 -0.086 0.000 0.927 106 K CB -0.290 32.169 32.500 -0.069 0.000 0.713 106 K HN 0.393 nan 8.250 nan 0.000 0.443 107 S N 0.656 116.338 115.700 -0.030 0.000 2.351 107 S HA -0.075 4.394 4.470 -0.002 0.000 0.220 107 S C -1.140 173.456 174.600 -0.008 0.000 1.035 107 S CA 1.683 59.874 58.200 -0.015 0.000 1.031 107 S CB -0.973 62.226 63.200 -0.002 0.000 0.928 107 S HN 0.384 nan 8.310 nan 0.000 0.433 108 P HA -0.064 nan 4.420 nan 0.000 0.217 108 P C 1.462 178.746 177.300 -0.027 0.000 1.150 108 P CA 0.978 64.096 63.100 0.030 0.000 0.832 108 P CB -0.235 31.547 31.700 0.136 0.000 0.787 109 L N -0.423 120.740 121.223 -0.099 0.000 2.012 109 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 109 L C 2.755 179.715 176.870 0.150 0.000 1.073 109 L CA 1.901 56.724 54.840 -0.029 0.000 0.748 109 L CB -1.355 40.673 42.059 -0.051 0.000 0.891 109 L HN -0.030 nan 8.230 nan 0.000 0.431 110 A N 0.016 122.869 122.820 0.054 0.000 1.908 110 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 110 A C 2.092 179.712 177.584 0.060 0.000 1.181 110 A CA 1.952 54.026 52.037 0.061 0.000 0.627 110 A CB -0.538 18.462 19.000 0.001 0.000 0.818 110 A HN 0.506 nan 8.150 nan 0.000 0.445 111 E N -0.426 119.780 120.200 0.009 0.000 2.268 111 E HA -0.087 4.262 4.350 -0.002 0.000 0.195 111 E C 1.703 178.247 176.600 -0.093 0.000 0.995 111 E CA 0.674 57.055 56.400 -0.031 0.000 0.836 111 E CB -0.294 29.386 29.700 -0.035 0.000 0.763 111 E HN 0.723 nan 8.360 nan 0.000 0.491 112 I N 0.680 121.192 120.570 -0.097 0.000 2.248 112 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 112 I C 2.545 178.512 176.117 -0.252 0.000 1.107 112 I CA 0.782 61.917 61.300 -0.276 0.000 1.373 112 I CB -0.281 37.594 38.000 -0.207 0.000 1.055 112 I HN 0.072 nan 8.210 nan 0.000 0.418 113 S N 0.235 115.971 115.700 0.060 0.000 2.370 113 S HA -0.148 4.321 4.470 -0.002 0.000 0.226 113 S C 2.057 176.693 174.600 0.060 0.000 1.033 113 S CA 1.385 59.695 58.200 0.183 0.000 1.011 113 S CB -0.142 63.237 63.200 0.299 0.000 0.852 113 S HN 0.245 nan 8.310 nan 0.000 0.457 114 V N 1.651 121.563 119.914 -0.003 0.000 2.307 114 V HA -0.143 3.976 4.120 -0.002 0.000 0.245 114 V C 2.361 178.448 176.094 -0.010 0.000 1.045 114 V CA 1.703 64.006 62.300 0.005 0.000 1.024 114 V CB -0.571 31.233 31.823 -0.031 0.000 0.651 114 V HN 0.438 nan 8.190 nan 0.000 0.449 115 K N -0.191 120.107 120.400 -0.170 0.000 2.044 115 K HA -0.182 4.137 4.320 -0.002 0.000 0.210 115 K C 2.090 178.574 176.600 -0.194 0.000 1.049 115 K CA 1.678 57.803 56.287 -0.270 0.000 0.927 115 K CB -0.520 31.566 32.500 -0.691 0.000 0.713 115 K HN 0.321 nan 8.250 nan 0.000 0.443 116 V N 0.931 120.691 119.914 -0.256 0.000 2.295 116 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 116 V C 1.969 178.068 176.094 0.009 0.000 1.049 116 V CA 1.711 63.902 62.300 -0.182 0.000 1.024 116 V CB -0.478 31.037 31.823 -0.514 0.000 0.648 116 V HN 0.227 nan 8.190 nan 0.000 0.447 117 F N 1.694 121.645 119.950 0.001 0.000 2.126 117 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 117 F C 2.127 177.967 175.800 0.067 0.000 1.096 117 F CA 2.359 60.426 58.000 0.111 0.000 1.255 117 F CB -0.437 38.610 39.000 0.078 0.000 0.997 117 F HN 0.250 nan 8.300 nan 0.000 0.479 118 N N -0.291 118.510 118.700 0.168 0.000 2.453 118 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 118 N C 1.417 176.886 175.510 -0.068 0.000 1.041 118 N CA 0.807 53.894 53.050 0.062 0.000 0.900 118 N CB -0.141 38.389 38.487 0.072 0.000 0.961 118 N HN 0.456 nan 8.380 nan 0.000 0.443 119 E N -0.107 119.994 120.200 -0.165 0.000 2.285 119 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 119 E C -0.241 176.134 176.600 -0.375 0.000 0.997 119 E CA 0.475 56.691 56.400 -0.305 0.000 0.845 119 E CB 0.189 29.615 29.700 -0.457 0.000 0.782 119 E HN 0.294 nan 8.360 nan 0.000 0.491 120 F N 1.007 120.855 119.950 -0.171 0.000 2.399 120 F HA 0.183 4.709 4.527 -0.002 0.000 0.328 120 F C 0.888 176.554 175.800 -0.223 0.000 1.084 120 F CA -1.172 56.706 58.000 -0.202 0.000 1.053 120 F CB 0.675 39.520 39.000 -0.258 0.000 1.209 120 F HN -0.205 nan 8.300 nan 0.000 0.502 121 N N 4.135 122.870 118.700 0.059 0.000 2.482 121 N HA 0.277 5.016 4.740 -0.002 0.000 0.242 121 N C -1.366 174.102 175.510 -0.070 0.000 1.100 121 N CA 0.177 53.214 53.050 -0.022 0.000 0.946 121 N CB 0.096 38.580 38.487 -0.004 0.000 1.227 121 N HN 0.656 nan 8.380 nan 0.000 0.508 122 I N 1.713 122.190 120.570 -0.156 0.000 2.685 122 I HA 0.244 4.413 4.170 -0.002 0.000 0.289 122 I C -0.499 175.547 176.117 -0.119 0.000 1.292 122 I CA -0.370 60.822 61.300 -0.181 0.000 1.050 122 I CB 1.448 39.267 38.000 -0.301 0.000 1.301 122 I HN 0.460 nan 8.210 nan 0.000 0.425 123 S N 4.115 119.819 115.700 0.007 0.000 2.707 123 S HA 0.411 4.880 4.470 -0.002 0.000 0.276 123 S C 0.800 175.516 174.600 0.193 0.000 1.179 123 S CA -0.422 57.837 58.200 0.098 0.000 0.992 123 S CB 1.634 64.872 63.200 0.062 0.000 1.030 123 S HN 0.769 nan 8.310 nan 0.000 0.554 124 E N 0.418 120.738 120.200 0.199 0.000 2.085 124 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 124 E C 2.225 178.892 176.600 0.113 0.000 0.994 124 E CA 1.245 57.745 56.400 0.166 0.000 0.801 124 E CB -0.161 29.595 29.700 0.094 0.000 0.743 124 E HN 0.659 nan 8.360 nan 0.000 0.453 125 R N 1.112 121.661 120.500 0.080 0.000 2.075 125 R HA -0.175 4.164 4.340 -0.002 0.000 0.232 125 R C 1.893 178.225 176.300 0.054 0.000 1.126 125 R CA 1.631 57.764 56.100 0.055 0.000 0.963 125 R CB 0.025 30.349 30.300 0.041 0.000 0.858 125 R HN 0.162 nan 8.270 nan 0.000 0.435 126 E N -0.011 120.221 120.200 0.053 0.000 2.072 126 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 126 E C 1.967 178.595 176.600 0.046 0.000 0.985 126 E CA 1.216 57.636 56.400 0.032 0.000 0.801 126 E CB -0.107 29.597 29.700 0.006 0.000 0.750 126 E HN 0.468 nan 8.360 nan 0.000 0.452 127 A N 1.361 124.240 122.820 0.099 0.000 1.902 127 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 127 A C 2.349 179.992 177.584 0.098 0.000 1.181 127 A CA 1.979 54.099 52.037 0.139 0.000 0.623 127 A CB -0.722 18.467 19.000 0.315 0.000 0.818 127 A HN 0.338 nan 8.150 nan 0.000 0.443 128 S N 0.128 115.879 115.700 0.085 0.000 2.383 128 S HA -0.189 4.280 4.470 -0.002 0.000 0.227 128 S C 1.459 176.088 174.600 0.048 0.000 1.026 128 S CA 1.438 59.673 58.200 0.060 0.000 0.981 128 S CB -0.533 62.696 63.200 0.048 0.000 0.818 128 S HN 0.508 nan 8.310 nan 0.000 0.472 129 D N 1.901 122.326 120.400 0.042 0.000 2.097 129 D HA 0.009 4.648 4.640 -0.002 0.000 0.195 129 D C 1.953 178.273 176.300 0.034 0.000 0.989 129 D CA 1.233 55.253 54.000 0.033 0.000 0.827 129 D CB -0.420 40.395 40.800 0.025 0.000 0.966 129 D HN 0.455 nan 8.370 nan 0.000 0.456 130 I N 0.761 121.350 120.570 0.031 0.000 2.226 130 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 130 I C 2.422 178.568 176.117 0.049 0.000 1.100 130 I CA 0.693 62.011 61.300 0.029 0.000 1.374 130 I CB -0.123 37.880 38.000 0.005 0.000 1.057 130 I HN -0.038 nan 8.210 nan 0.000 0.413 131 I N 0.774 121.378 120.570 0.057 0.000 2.179 131 I HA -0.328 3.841 4.170 -0.002 0.000 0.242 131 I C 2.060 178.216 176.117 0.065 0.000 1.088 131 I CA 1.892 63.231 61.300 0.065 0.000 1.357 131 I CB -0.565 37.473 38.000 0.063 0.000 1.051 131 I HN 0.308 nan 8.210 nan 0.000 0.409 132 N N 0.555 119.288 118.700 0.055 0.000 2.120 132 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 132 N C 1.952 177.499 175.510 0.061 0.000 1.024 132 N CA 1.499 54.580 53.050 0.052 0.000 0.852 132 N CB -0.553 37.958 38.487 0.041 0.000 1.003 132 N HN 0.478 nan 8.380 nan 0.000 0.424 133 N N 1.582 120.318 118.700 0.060 0.000 2.069 133 N HA -0.088 4.651 4.740 -0.002 0.000 0.191 133 N C 1.858 177.434 175.510 0.109 0.000 1.031 133 N CA 1.268 54.359 53.050 0.067 0.000 0.852 133 N CB -0.927 nan 38.487 nan 0.000 1.018 133 N HN 0.114 nan 8.380 nan 0.000 0.423 134 L N -1.003 120.291 121.223 0.120 0.000 2.179 134 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 134 L C 2.771 179.758 176.870 0.195 0.000 1.096 134 L CA 0.795 55.746 54.840 0.184 0.000 0.779 134 L CB -0.104 42.058 42.059 0.172 0.000 0.922 134 L HN 0.325 nan 8.230 nan 0.000 0.443 135 R N 1.126 121.702 120.500 0.128 0.000 2.075 135 R HA -0.182 4.157 4.340 -0.002 0.000 0.232 135 R C 1.913 178.266 176.300 0.089 0.000 1.126 135 R CA 1.882 58.042 56.100 0.100 0.000 0.963 135 R CB -0.629 29.715 30.300 0.074 0.000 0.858 135 R HN 0.277 nan 8.270 nan 0.000 0.435 136 N N -0.561 118.194 118.700 0.092 0.000 2.084 136 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 136 N C 1.474 177.026 175.510 0.071 0.000 1.030 136 N CA 1.583 54.674 53.050 0.068 0.000 0.849 136 N CB -0.394 38.134 38.487 0.068 0.000 1.012 136 N HN 0.267 nan 8.380 nan 0.000 0.423 137 F N 0.699 120.630 119.950 -0.031 0.000 2.075 137 F HA -0.115 4.411 4.527 -0.002 0.000 0.297 137 F C 2.111 177.828 175.800 -0.138 0.000 1.113 137 F CA 1.220 59.174 58.000 -0.076 0.000 1.218 137 F CB -0.737 38.241 39.000 -0.037 0.000 0.984 137 F HN -0.085 nan 8.300 nan 0.000 0.472 138 V N -0.462 119.434 119.914 -0.030 0.000 2.282 138 V HA -0.341 3.777 4.120 -0.002 0.000 0.249 138 V C 2.685 178.675 176.094 -0.173 0.000 1.057 138 V CA 2.200 64.449 62.300 -0.085 0.000 1.032 138 V CB -1.293 30.598 31.823 0.113 0.000 0.645 138 V HN 0.531 nan 8.190 nan 0.000 0.447 139 S N -0.876 114.780 115.700 -0.073 0.000 2.399 139 S HA -0.193 4.276 4.470 -0.002 0.000 0.231 139 S C 1.882 176.395 174.600 -0.144 0.000 1.022 139 S CA 1.417 59.585 58.200 -0.054 0.000 0.983 139 S CB -0.223 62.971 63.200 -0.009 0.000 0.803 139 S HN 0.628 nan 8.310 nan 0.000 0.480 140 K N 0.361 120.620 120.400 -0.235 0.000 2.459 140 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 140 K C 1.008 177.357 176.600 -0.418 0.000 1.030 140 K CA 0.336 56.468 56.287 -0.258 0.000 1.026 140 K CB 0.043 32.416 32.500 -0.212 0.000 0.809 140 K HN 0.422 nan 8.250 nan 0.000 0.504 141 N N -0.576 117.706 118.700 -0.698 0.000 2.380 141 N HA 0.107 4.846 4.740 -0.002 0.000 0.227 141 N C -0.061 174.888 175.510 -0.934 0.000 1.139 141 N CA 0.370 52.787 53.050 -1.055 0.000 0.843 141 N CB 0.681 38.063 38.487 -1.841 0.000 1.327 141 N HN -0.077 nan 8.380 nan 0.000 0.470 142 F N 0.000 119.899 119.950 -0.085 0.000 2.286 142 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 142 F CA 0.000 58.050 58.000 0.084 0.000 1.383 142 F CB 0.000 39.043 39.000 0.072 0.000 1.145 142 F HN 0.000 nan 8.300 nan 0.000 0.574