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 1e2y_1_H DATA FIRST_RESID 5 DATA SEQUENCE AAKLNHPAPE FDDXALXPNG TFKKVSLSSY KGKYVVLFFY PXDFTFVCPT DATA SEQUENCE EIIQFSDDAK RFAEINTEVI SCSCDSEYSH LQWTSVDRKK GGLGPXAIPX DATA SEQUENCE LADKTKAIAR AYGVLDEDSG VAYRGVFIID PNGKLRQIII NDXPIGRNVE DATA SEQUENCE EVIRLVEALQ FVEEHGEVC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.479 177.584 -0.176 0.000 1.274 5 A CA 0.000 51.949 52.037 -0.146 0.000 0.836 5 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 6 A N 0.240 122.959 122.820 -0.169 0.000 2.343 6 A HA 0.732 5.052 4.320 -0.000 0.000 0.308 6 A C -0.537 177.043 177.584 -0.006 0.000 1.092 6 A CA -0.435 51.512 52.037 -0.149 0.000 0.751 6 A CB 0.874 19.672 19.000 -0.337 0.000 1.203 6 A HN 0.669 nan 8.150 nan 0.000 0.452 7 K N 1.140 121.579 120.400 0.065 0.000 2.185 7 K HA 0.612 4.932 4.320 -0.000 0.000 0.240 7 K C -0.882 175.791 176.600 0.122 0.000 0.983 7 K CA -0.885 55.485 56.287 0.139 0.000 0.873 7 K CB 1.282 33.970 32.500 0.313 0.000 1.118 7 K HN 0.464 nan 8.250 nan 0.000 0.441 8 L N 2.502 123.764 121.223 0.065 0.000 2.436 8 L HA 0.085 4.425 4.340 -0.000 0.000 0.265 8 L C 0.728 177.533 176.870 -0.108 0.000 1.168 8 L CA 0.683 55.538 54.840 0.024 0.000 0.815 8 L CB -0.124 41.949 42.059 0.024 0.000 1.109 8 L HN 0.675 nan 8.230 nan 0.000 0.462 9 N N 0.486 119.147 118.700 -0.065 0.000 2.713 9 N HA -0.234 4.505 4.740 -0.000 0.000 0.251 9 N C -0.511 174.887 175.510 -0.185 0.000 1.117 9 N CA 0.849 53.823 53.050 -0.127 0.000 0.770 9 N CB -1.006 37.373 38.487 -0.180 0.000 1.137 9 N HN 0.569 nan 8.380 nan 0.000 0.566 10 H N -0.264 118.820 119.070 0.024 0.000 2.538 10 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 10 H C -2.108 173.221 175.328 0.003 0.000 1.109 10 H CA -1.692 54.360 56.048 0.006 0.000 1.192 10 H CB 1.489 31.248 29.762 -0.006 0.000 1.555 10 H HN -0.062 nan 8.280 nan 0.000 0.518 11 P HA -0.058 nan 4.420 nan 0.000 0.257 11 P C -0.081 177.243 177.300 0.041 0.000 1.162 11 P CA 0.130 63.267 63.100 0.062 0.000 0.762 11 P CB 0.143 31.862 31.700 0.032 0.000 0.753 12 A N 6.509 129.362 122.820 0.054 0.000 2.507 12 A HA 0.236 4.556 4.320 -0.000 0.000 0.235 12 A C -1.867 175.714 177.584 -0.004 0.000 1.070 12 A CA -0.929 51.136 52.037 0.048 0.000 0.768 12 A CB -1.435 17.675 19.000 0.185 0.000 1.011 12 A HN 0.421 nan 8.150 nan 0.000 0.502 13 P HA 0.172 nan 4.420 nan 0.000 0.263 13 P C -0.313 177.044 177.300 0.094 0.000 1.195 13 P CA 0.172 63.197 63.100 -0.125 0.000 0.762 13 P CB 0.467 31.899 31.700 -0.447 0.000 0.799 14 E N 3.706 123.923 120.200 0.029 0.000 2.384 14 E HA 0.268 4.617 4.350 -0.000 0.000 0.266 14 E C -0.966 175.689 176.600 0.092 0.000 1.012 14 E CA -0.068 56.321 56.400 -0.018 0.000 0.901 14 E CB -0.108 29.561 29.700 -0.052 0.000 0.967 14 E HN 0.298 nan 8.360 nan 0.000 0.435 15 F N 1.714 121.719 119.950 0.091 0.000 2.532 15 F HA 0.672 5.199 4.527 -0.000 0.000 0.321 15 F C -0.862 174.969 175.800 0.051 0.000 1.089 15 F CA -1.279 56.766 58.000 0.075 0.000 0.926 15 F CB 1.760 40.802 39.000 0.070 0.000 1.168 15 F HN 0.226 nan 8.300 nan 0.000 0.459 16 D N 2.409 122.957 120.400 0.247 0.000 2.365 16 D HA 0.277 4.917 4.640 -0.000 0.000 0.235 16 D C -1.908 174.476 176.300 0.139 0.000 1.368 16 D CA 0.168 54.256 54.000 0.146 0.000 1.001 16 D CB 1.297 42.127 40.800 0.049 0.000 1.364 16 D HN 0.805 nan 8.370 nan 0.000 0.577 23 N N 0.991 119.697 118.700 0.010 0.000 2.004 23 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 23 N C 1.299 176.790 175.510 -0.030 0.000 1.064 23 N CA 2.306 55.350 53.050 -0.010 0.000 0.855 23 N CB -0.870 37.609 38.487 -0.013 0.000 1.056 23 N HN 0.343 nan 8.380 nan 0.000 0.423 24 G N -1.101 107.668 108.800 -0.052 0.000 4.660 24 G HA2 0.040 4.000 3.960 -0.000 0.000 0.217 24 G HA3 0.040 4.000 3.960 -0.000 0.000 0.217 24 G C -0.202 174.568 174.900 -0.218 0.000 0.646 24 G CA 0.005 45.035 45.100 -0.116 0.000 0.852 24 G HN 0.454 nan 8.290 nan 0.000 0.640 25 T N 0.802 115.280 114.554 -0.127 0.000 2.788 25 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 25 T C -0.808 173.873 174.700 -0.031 0.000 1.007 25 T CA 0.156 62.179 62.100 -0.128 0.000 1.005 25 T CB 1.219 70.074 68.868 -0.021 0.000 1.012 25 T HN -0.025 nan 8.240 nan 0.000 0.530 26 F N 1.605 121.548 119.950 -0.012 0.000 2.382 26 F HA 0.518 5.045 4.527 -0.000 0.000 0.361 26 F C 0.358 176.169 175.800 0.017 0.000 1.109 26 F CA -1.331 56.668 58.000 -0.002 0.000 1.031 26 F CB 1.047 40.036 39.000 -0.019 0.000 1.234 26 F HN 0.355 nan 8.300 nan 0.000 0.445 27 K N 3.059 123.592 120.400 0.222 0.000 2.371 27 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 27 K C -0.812 175.850 176.600 0.105 0.000 0.934 27 K CA -0.873 55.492 56.287 0.131 0.000 0.798 27 K CB 1.973 34.531 32.500 0.097 0.000 1.204 27 K HN 0.510 nan 8.250 nan 0.000 0.427 28 K N 3.628 124.076 120.400 0.079 0.000 2.284 28 K HA 0.188 4.508 4.320 -0.000 0.000 0.287 28 K C -0.989 175.661 176.600 0.084 0.000 1.081 28 K CA -0.529 55.801 56.287 0.071 0.000 0.910 28 K CB 0.818 33.349 32.500 0.051 0.000 1.088 28 K HN 0.315 nan 8.250 nan 0.000 0.478 29 V N 3.197 123.188 119.914 0.128 0.000 2.539 29 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 29 V C -0.023 176.198 176.094 0.211 0.000 1.045 29 V CA -0.620 61.786 62.300 0.177 0.000 0.945 29 V CB 1.469 33.455 31.823 0.271 0.000 0.993 29 V HN 0.913 nan 8.190 nan 0.000 0.464 30 S N 3.431 119.200 115.700 0.116 0.000 2.542 30 S HA 0.482 4.952 4.470 -0.000 0.000 0.293 30 S C 0.261 174.699 174.600 -0.269 0.000 1.089 30 S CA -0.623 57.529 58.200 -0.080 0.000 0.961 30 S CB 1.813 64.969 63.200 -0.074 0.000 1.062 30 S HN 0.601 nan 8.310 nan 0.000 0.483 31 L N 3.548 124.225 121.223 -0.909 0.000 2.191 31 L HA 0.030 4.370 4.340 -0.000 0.000 0.212 31 L C 2.445 179.214 176.870 -0.168 0.000 1.103 31 L CA 2.539 56.911 54.840 -0.780 0.000 0.769 31 L CB -0.801 40.652 42.059 -1.010 0.000 0.908 31 L HN 0.961 nan 8.230 nan 0.000 0.438 32 S N -2.382 113.225 115.700 -0.154 0.000 2.447 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 32 S C 1.957 176.543 174.600 -0.024 0.000 1.006 32 S CA 1.003 59.165 58.200 -0.062 0.000 0.957 32 S CB -0.662 62.497 63.200 -0.068 0.000 0.773 32 S HN 0.497 nan 8.310 nan 0.000 0.507 33 S N 1.148 116.825 115.700 -0.038 0.000 2.383 33 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 33 S C 1.096 175.609 174.600 -0.145 0.000 1.030 33 S CA 1.356 59.483 58.200 -0.121 0.000 1.002 33 S CB -0.607 62.459 63.200 -0.225 0.000 0.829 33 S HN 0.753 nan 8.310 nan 0.000 0.467 34 Y N 1.292 121.576 120.300 -0.027 0.000 2.529 34 Y HA 0.237 4.786 4.550 -0.000 0.000 0.290 34 Y C 0.911 176.805 175.900 -0.011 0.000 1.177 34 Y CA -0.212 57.889 58.100 0.002 0.000 1.305 34 Y CB -0.316 38.162 38.460 0.030 0.000 1.047 34 Y HN 0.049 nan 8.280 nan 0.000 0.522 35 K N 0.944 121.397 120.400 0.088 0.000 2.367 35 K HA 0.153 4.473 4.320 -0.000 0.000 0.275 35 K C 0.941 177.561 176.600 0.033 0.000 1.125 35 K CA 1.185 57.496 56.287 0.040 0.000 1.133 35 K CB -0.544 31.961 32.500 0.008 0.000 0.875 35 K HN 0.546 nan 8.250 nan 0.000 0.467 36 G N 3.541 112.360 108.800 0.030 0.000 2.901 36 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.194 36 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.194 36 G C -0.496 174.435 174.900 0.052 0.000 1.020 36 G CA -0.514 44.603 45.100 0.030 0.000 0.787 36 G HN 0.526 nan 8.290 nan 0.000 0.477 37 K N -0.280 120.176 120.400 0.094 0.000 2.306 37 K HA 0.682 5.002 4.320 -0.000 0.000 0.236 37 K C -1.090 175.582 176.600 0.121 0.000 1.013 37 K CA -0.981 55.401 56.287 0.157 0.000 0.857 37 K CB 1.640 34.274 32.500 0.224 0.000 1.214 37 K HN 0.040 nan 8.250 nan 0.000 0.449 38 Y N 0.379 120.746 120.300 0.111 0.000 2.304 38 Y HA 0.247 4.797 4.550 -0.000 0.000 0.327 38 Y C 0.124 176.055 175.900 0.051 0.000 1.209 38 Y CA -0.326 57.828 58.100 0.090 0.000 1.299 38 Y CB 1.149 39.670 38.460 0.102 0.000 1.249 38 Y HN 0.097 nan 8.280 nan 0.000 0.519 39 V N 3.284 123.283 119.914 0.142 0.000 2.735 39 V HA 0.486 4.605 4.120 -0.000 0.000 0.310 39 V C -0.942 175.152 176.094 -0.000 0.000 1.061 39 V CA -1.039 61.250 62.300 -0.020 0.000 0.913 39 V CB 2.020 33.740 31.823 -0.171 0.000 1.005 39 V HN 0.408 nan 8.190 nan 0.000 0.428 40 V N 4.982 124.836 119.914 -0.100 0.000 2.349 40 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 40 V C -0.608 175.437 176.094 -0.081 0.000 1.014 40 V CA -0.402 61.851 62.300 -0.078 0.000 0.826 40 V CB 1.451 33.137 31.823 -0.228 0.000 1.009 40 V HN 0.661 nan 8.190 nan 0.000 0.431 41 L N 7.777 128.976 121.223 -0.040 0.000 2.282 41 L HA 0.820 5.160 4.340 -0.000 0.000 0.288 41 L C -0.809 176.033 176.870 -0.047 0.000 1.033 41 L CA -0.039 54.680 54.840 -0.202 0.000 0.807 41 L CB 1.059 42.905 42.059 -0.355 0.000 1.209 41 L HN 0.556 nan 8.230 nan 0.000 0.423 42 F N 3.249 122.908 119.950 -0.485 0.000 2.578 42 F HA 0.781 5.308 4.527 -0.000 0.000 0.311 42 F C -1.698 173.870 175.800 -0.387 0.000 1.094 42 F CA -1.511 56.298 58.000 -0.319 0.000 0.923 42 F CB 0.791 39.472 39.000 -0.533 0.000 1.230 42 F HN 0.249 nan 8.300 nan 0.000 0.450 43 F N 2.264 122.135 119.950 -0.132 0.000 2.523 43 F HA 0.745 5.272 4.527 -0.000 0.000 0.329 43 F C -0.604 175.190 175.800 -0.011 0.000 1.061 43 F CA -1.284 56.585 58.000 -0.217 0.000 0.967 43 F CB 1.747 40.679 39.000 -0.113 0.000 1.218 43 F HN 0.629 nan 8.300 nan 0.000 0.480 44 Y N -0.996 119.338 120.300 0.057 0.000 2.544 44 Y HA 0.752 5.302 4.550 -0.000 0.000 0.342 44 Y C -3.268 172.644 175.900 0.020 0.000 1.062 44 Y CA -3.378 54.755 58.100 0.056 0.000 1.023 44 Y CB 0.518 39.001 38.460 0.038 0.000 1.308 44 Y HN 0.286 nan 8.280 nan 0.000 0.457 48 F N 2.373 121.737 119.950 -0.978 0.000 2.783 48 F HA 0.339 4.866 4.527 -0.000 0.000 0.338 48 F C 0.469 176.008 175.800 -0.435 0.000 1.178 48 F CA 0.194 57.713 58.000 -0.801 0.000 1.343 48 F CB -0.448 38.291 39.000 -0.435 0.000 1.496 48 F HN -0.337 nan 8.300 nan 0.000 0.583 49 T N 1.901 116.243 114.554 -0.352 0.000 2.832 49 T HA 0.048 4.398 4.350 -0.000 0.000 0.296 49 T C 1.385 176.055 174.700 -0.050 0.000 0.968 49 T CA -0.482 61.413 62.100 -0.342 0.000 1.107 49 T CB 0.415 69.147 68.868 -0.227 0.000 0.916 49 T HN 0.325 nan 8.240 nan 0.000 0.517 50 F N 2.161 122.173 119.950 0.104 0.000 2.214 50 F HA -0.032 4.495 4.527 -0.000 0.000 0.302 50 F C 1.002 176.874 175.800 0.120 0.000 1.063 50 F CA 0.224 58.293 58.000 0.114 0.000 1.319 50 F CB -1.428 37.619 39.000 0.078 0.000 1.046 50 F HN 0.300 nan 8.300 nan 0.000 0.505 51 V N -3.815 116.462 119.914 0.606 0.000 3.535 51 V HA 0.287 4.407 4.120 -0.000 0.000 0.439 51 V C -0.057 176.209 176.094 0.287 0.000 1.462 51 V CA -0.574 61.938 62.300 0.353 0.000 1.966 51 V CB -0.519 31.445 31.823 0.235 0.000 1.026 51 V HN 0.315 nan 8.190 nan 0.000 0.579 52 C N 0.739 120.197 119.300 0.264 0.000 3.188 52 C HA 0.362 4.822 4.460 -0.000 0.000 0.315 52 C C 0.169 175.276 174.990 0.194 0.000 1.285 52 C CA 0.305 59.452 59.018 0.214 0.000 1.729 52 C CB 0.082 27.919 27.740 0.162 0.000 2.257 52 C HN 0.576 nan 8.230 nan 0.000 0.645 53 P HA -0.152 nan 4.420 nan 0.000 0.208 53 P C 1.841 179.159 177.300 0.031 0.000 1.195 53 P CA 3.302 66.449 63.100 0.078 0.000 0.927 53 P CB -0.491 31.240 31.700 0.052 0.000 0.778 54 T N -0.652 113.932 114.554 0.051 0.000 2.578 54 T HA -0.393 3.957 4.350 -0.000 0.000 0.252 54 T C 1.756 176.487 174.700 0.051 0.000 1.192 54 T CA 2.718 64.841 62.100 0.038 0.000 1.143 54 T CB -1.340 67.561 68.868 0.055 0.000 0.848 54 T HN 0.255 nan 8.240 nan 0.000 0.450 55 E N 0.431 120.692 120.200 0.101 0.000 2.038 55 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 55 E C 2.467 179.218 176.600 0.252 0.000 1.000 55 E CA 1.885 58.383 56.400 0.162 0.000 0.803 55 E CB -0.418 29.413 29.700 0.218 0.000 0.750 55 E HN 0.821 nan 8.360 nan 0.000 0.448 56 I N 0.921 121.621 120.570 0.218 0.000 2.151 56 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 56 I C 2.561 178.782 176.117 0.172 0.000 1.080 56 I CA 1.249 62.691 61.300 0.236 0.000 1.339 56 I CB -0.445 37.523 38.000 -0.053 0.000 1.039 56 I HN 0.236 nan 8.210 nan 0.000 0.409 57 I N -0.011 120.580 120.570 0.035 0.000 2.099 57 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 57 I C 2.770 178.900 176.117 0.022 0.000 1.066 57 I CA 1.276 62.572 61.300 -0.007 0.000 1.324 57 I CB -0.578 37.387 38.000 -0.059 0.000 1.037 57 I HN 0.329 nan 8.210 nan 0.000 0.401 58 Q N 0.414 120.209 119.800 -0.009 0.000 2.182 58 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 58 Q C 2.182 178.107 176.000 -0.125 0.000 1.000 58 Q CA 2.189 57.934 55.803 -0.096 0.000 0.889 58 Q CB -0.563 28.070 28.738 -0.175 0.000 0.932 58 Q HN 0.462 nan 8.270 nan 0.000 0.415 59 F N -0.198 119.686 119.950 -0.109 0.000 2.075 59 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 59 F C 2.900 178.694 175.800 -0.009 0.000 1.113 59 F CA 1.443 59.370 58.000 -0.121 0.000 1.218 59 F CB -0.825 37.904 39.000 -0.453 0.000 0.984 59 F HN 0.032 nan 8.300 nan 0.000 0.472 60 S N -0.177 115.634 115.700 0.185 0.000 2.374 60 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 60 S C 1.812 176.460 174.600 0.080 0.000 1.037 60 S CA 1.958 60.229 58.200 0.119 0.000 1.024 60 S CB -0.461 62.774 63.200 0.059 0.000 0.861 60 S HN 0.298 nan 8.310 nan 0.000 0.456 61 D N 1.100 121.524 120.400 0.039 0.000 2.075 61 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 61 D C 1.315 177.628 176.300 0.022 0.000 0.985 61 D CA 1.348 55.355 54.000 0.012 0.000 0.834 61 D CB -0.901 39.885 40.800 -0.024 0.000 0.987 61 D HN 0.469 nan 8.370 nan 0.000 0.452 62 D N 0.429 120.832 120.400 0.006 0.000 2.403 62 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 62 D C 1.658 178.051 176.300 0.154 0.000 0.995 62 D CA 0.526 54.519 54.000 -0.012 0.000 0.928 62 D CB -0.013 40.706 40.800 -0.136 0.000 0.887 62 D HN 0.138 nan 8.370 nan 0.000 0.529 63 A N 0.669 123.607 122.820 0.198 0.000 1.892 63 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 63 A C 2.097 179.802 177.584 0.202 0.000 1.188 63 A CA 1.480 53.665 52.037 0.248 0.000 0.631 63 A CB -0.293 18.804 19.000 0.162 0.000 0.822 63 A HN 0.037 nan 8.150 nan 0.000 0.447 64 K N -0.388 120.079 120.400 0.111 0.000 1.991 64 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 64 K C 2.246 178.883 176.600 0.061 0.000 1.049 64 K CA 1.861 58.193 56.287 0.074 0.000 0.932 64 K CB -0.365 32.155 32.500 0.034 0.000 0.717 64 K HN 0.459 nan 8.250 nan 0.000 0.441 65 R N -1.015 119.487 120.500 0.004 0.000 2.117 65 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 65 R C 2.010 178.268 176.300 -0.071 0.000 1.143 65 R CA 1.638 57.692 56.100 -0.076 0.000 0.968 65 R CB -0.342 29.851 30.300 -0.178 0.000 0.863 65 R HN 0.138 nan 8.270 nan 0.000 0.444 66 F N 0.363 120.316 119.950 0.004 0.000 2.084 66 F HA -0.016 4.510 4.527 -0.000 0.000 0.296 66 F C 2.524 178.348 175.800 0.040 0.000 1.111 66 F CA 1.374 59.386 58.000 0.020 0.000 1.224 66 F CB -0.876 38.151 39.000 0.044 0.000 0.991 66 F HN 0.133 nan 8.300 nan 0.000 0.471 67 A N -0.425 122.556 122.820 0.268 0.000 1.958 67 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 67 A C 2.129 179.790 177.584 0.128 0.000 1.178 67 A CA 2.087 54.232 52.037 0.180 0.000 0.642 67 A CB -1.028 18.055 19.000 0.139 0.000 0.816 67 A HN 0.478 nan 8.150 nan 0.000 0.453 68 E N -1.446 118.809 120.200 0.092 0.000 2.209 68 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 68 E C 0.653 177.286 176.600 0.054 0.000 0.993 68 E CA 1.008 57.439 56.400 0.052 0.000 0.819 68 E CB -0.054 29.655 29.700 0.015 0.000 0.745 68 E HN 0.544 nan 8.360 nan 0.000 0.477 69 I N 0.727 121.342 120.570 0.075 0.000 3.731 69 I HA 0.086 4.256 4.170 -0.000 0.000 0.341 69 I C 0.115 176.293 176.117 0.102 0.000 1.532 69 I CA 0.266 61.603 61.300 0.063 0.000 1.163 69 I CB -0.771 37.242 38.000 0.022 0.000 1.339 69 I HN 0.112 nan 8.210 nan 0.000 0.449 70 N N 1.002 119.782 118.700 0.134 0.000 2.714 70 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 70 N C -0.492 175.167 175.510 0.248 0.000 1.117 70 N CA 0.864 54.023 53.050 0.181 0.000 0.719 70 N CB -0.570 38.036 38.487 0.199 0.000 1.081 70 N HN 0.598 nan 8.380 nan 0.000 0.557 71 T N -2.182 112.516 114.554 0.239 0.000 2.841 71 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 71 T C -0.544 174.267 174.700 0.186 0.000 1.000 71 T CA -0.824 61.425 62.100 0.248 0.000 0.977 71 T CB 2.648 71.666 68.868 0.250 0.000 0.979 71 T HN 0.248 nan 8.240 nan 0.000 0.446 72 E N 1.152 121.440 120.200 0.145 0.000 2.207 72 E HA 0.628 4.977 4.350 -0.000 0.000 0.270 72 E C -0.720 175.855 176.600 -0.041 0.000 0.927 72 E CA -0.894 55.586 56.400 0.134 0.000 0.799 72 E CB 1.847 31.751 29.700 0.341 0.000 1.172 72 E HN 0.798 nan 8.360 nan 0.000 0.404 73 V N 3.163 123.050 119.914 -0.046 0.000 2.914 73 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 73 V C -0.964 175.128 176.094 -0.004 0.000 1.084 73 V CA -0.671 61.560 62.300 -0.115 0.000 0.963 73 V CB 1.620 33.329 31.823 -0.190 0.000 1.025 73 V HN 0.796 nan 8.190 nan 0.000 0.432 74 I N 3.532 124.086 120.570 -0.026 0.000 2.722 74 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 74 I C -0.089 175.866 176.117 -0.269 0.000 1.267 74 I CA 0.003 61.259 61.300 -0.073 0.000 1.036 74 I CB 2.293 40.205 38.000 -0.146 0.000 1.281 74 I HN 1.144 nan 8.210 nan 0.000 0.423 75 S N 6.391 121.849 115.700 -0.403 0.000 2.713 75 S HA 0.770 5.239 4.470 -0.000 0.000 0.277 75 S C -0.578 173.562 174.600 -0.766 0.000 1.168 75 S CA -0.310 57.281 58.200 -1.016 0.000 0.994 75 S CB 1.724 64.512 63.200 -0.687 0.000 1.054 75 S HN 0.959 nan 8.310 nan 0.000 0.555 76 C N 1.015 119.815 119.300 -0.833 0.000 3.279 76 C HA 0.741 5.200 4.460 -0.000 0.000 0.386 76 C C -0.839 173.677 174.990 -0.790 0.000 1.081 76 C CA 0.418 59.000 59.018 -0.726 0.000 1.192 76 C CB 0.481 27.599 27.740 -1.036 0.000 1.552 76 C HN 1.671 nan 8.230 nan 0.000 0.559 77 S N 2.614 117.986 115.700 -0.547 0.000 2.611 77 S HA 0.483 4.952 4.470 -0.000 0.000 0.268 77 S C -0.259 174.196 174.600 -0.241 0.000 1.156 77 S CA -0.347 57.513 58.200 -0.566 0.000 0.817 77 S CB 0.719 63.252 63.200 -1.110 0.000 1.122 77 S HN 1.135 nan 8.310 nan 0.000 0.466 78 C N 2.011 121.202 119.300 -0.181 0.000 2.379 78 C HA 0.385 4.844 4.460 -0.000 0.000 0.346 78 C C 0.259 175.177 174.990 -0.120 0.000 1.305 78 C CA -0.487 58.459 59.018 -0.120 0.000 1.657 78 C CB -2.485 25.202 27.740 -0.087 0.000 1.739 78 C HN 0.603 nan 8.230 nan 0.000 0.594 79 D N 0.994 121.316 120.400 -0.131 0.000 2.268 79 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 79 D C 0.054 176.184 176.300 -0.282 0.000 1.008 79 D CA 0.260 54.180 54.000 -0.134 0.000 0.939 79 D CB 1.633 42.413 40.800 -0.034 0.000 1.170 79 D HN 0.326 nan 8.370 nan 0.000 0.468 80 S N -0.130 115.449 115.700 -0.201 0.000 2.576 80 S HA 0.016 4.486 4.470 -0.000 0.000 0.276 80 S C 1.325 175.750 174.600 -0.292 0.000 1.339 80 S CA -0.573 57.503 58.200 -0.208 0.000 1.039 80 S CB 0.977 64.120 63.200 -0.095 0.000 0.902 80 S HN 0.486 nan 8.310 nan 0.000 0.516 81 E N 1.193 121.228 120.200 -0.275 0.000 2.147 81 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 81 E C 0.925 177.556 176.600 0.052 0.000 1.005 81 E CA 1.636 57.858 56.400 -0.297 0.000 0.810 81 E CB -0.691 28.614 29.700 -0.659 0.000 0.736 81 E HN 0.832 nan 8.360 nan 0.000 0.460 82 Y N 1.365 121.628 120.300 -0.062 0.000 2.242 82 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 82 Y C 2.905 178.942 175.900 0.228 0.000 1.137 82 Y CA 0.921 59.144 58.100 0.204 0.000 1.181 82 Y CB -0.575 37.966 38.460 0.136 0.000 0.989 82 Y HN 0.078 nan 8.280 nan 0.000 0.527 83 S N -1.088 114.802 115.700 0.318 0.000 2.383 83 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 83 S C 1.857 176.691 174.600 0.391 0.000 1.026 83 S CA 1.141 59.562 58.200 0.368 0.000 0.981 83 S CB -0.269 63.076 63.200 0.241 0.000 0.818 83 S HN 0.454 nan 8.310 nan 0.000 0.472 84 H N 1.033 120.225 119.070 0.202 0.000 2.293 84 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 84 H C 2.032 177.520 175.328 0.267 0.000 1.082 84 H CA 1.515 57.692 56.048 0.216 0.000 1.308 84 H CB -1.072 28.807 29.762 0.196 0.000 1.375 84 H HN 0.317 nan 8.280 nan 0.000 0.495 85 L N 0.962 122.435 121.223 0.415 0.000 1.951 85 L HA -0.287 4.052 4.340 -0.000 0.000 0.222 85 L C 2.568 179.611 176.870 0.288 0.000 1.078 85 L CA 2.333 57.342 54.840 0.282 0.000 0.778 85 L CB -0.971 41.218 42.059 0.217 0.000 0.893 85 L HN 0.232 nan 8.230 nan 0.000 0.436 86 Q N -1.427 118.582 119.800 0.348 0.000 2.268 86 Q HA -0.319 4.021 4.340 -0.000 0.000 0.213 86 Q C 1.847 178.164 176.000 0.528 0.000 0.995 86 Q CA 2.640 58.678 55.803 0.391 0.000 0.901 86 Q CB -0.883 28.117 28.738 0.437 0.000 0.921 86 Q HN 0.684 nan 8.270 nan 0.000 0.421 87 W N -0.572 120.906 121.300 0.296 0.000 2.737 87 W HA 0.178 4.838 4.660 -0.000 0.000 0.262 87 W C 1.857 178.432 176.519 0.094 0.000 1.282 87 W CA 1.273 58.736 57.345 0.195 0.000 1.386 87 W CB -0.464 28.829 29.460 -0.278 0.000 1.099 87 W HN 0.111 nan 8.180 nan 0.000 0.621 88 T N -0.932 113.740 114.554 0.196 0.000 3.023 88 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 88 T C 2.134 176.844 174.700 0.017 0.000 1.093 88 T CA 1.795 63.901 62.100 0.008 0.000 1.129 88 T CB -0.341 68.546 68.868 0.032 0.000 0.899 88 T HN 0.204 nan 8.240 nan 0.000 0.491 89 S N 0.142 115.895 115.700 0.089 0.000 2.414 89 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 89 S C 0.867 175.503 174.600 0.060 0.000 1.022 89 S CA 0.037 58.278 58.200 0.068 0.000 0.958 89 S CB -0.424 62.830 63.200 0.091 0.000 0.797 89 S HN 0.202 nan 8.310 nan 0.000 0.493 90 V N 3.303 123.276 119.914 0.097 0.000 2.655 90 V HA 0.148 4.268 4.120 -0.000 0.000 0.300 90 V C -0.224 175.879 176.094 0.016 0.000 1.044 90 V CA -0.261 62.090 62.300 0.086 0.000 1.095 90 V CB 0.332 32.258 31.823 0.172 0.000 0.952 90 V HN 0.428 nan 8.190 nan 0.000 0.485 91 D N 3.418 123.827 120.400 0.015 0.000 2.417 91 D HA 0.119 4.759 4.640 -0.000 0.000 0.250 91 D C 1.214 177.500 176.300 -0.024 0.000 1.166 91 D CA -0.029 53.965 54.000 -0.010 0.000 0.881 91 D CB 0.455 41.256 40.800 0.002 0.000 1.164 91 D HN 0.433 nan 8.370 nan 0.000 0.467 92 R N 2.542 123.007 120.500 -0.058 0.000 2.174 92 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 92 R C 1.500 177.782 176.300 -0.030 0.000 1.165 92 R CA 1.512 57.569 56.100 -0.073 0.000 0.984 92 R CB 0.112 30.363 30.300 -0.081 0.000 0.873 92 R HN 0.170 nan 8.270 nan 0.000 0.456 93 K N 0.578 120.969 120.400 -0.014 0.000 2.097 93 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 93 K C 0.909 177.521 176.600 0.019 0.000 1.049 93 K CA 1.223 57.511 56.287 0.002 0.000 0.933 93 K CB 0.163 32.664 32.500 0.002 0.000 0.717 93 K HN -0.158 nan 8.250 nan 0.000 0.442 94 K N 0.001 120.418 120.400 0.028 0.000 3.127 94 K HA 0.173 4.493 4.320 -0.000 0.000 0.236 94 K C -0.067 176.581 176.600 0.080 0.000 1.271 94 K CA 0.213 56.531 56.287 0.051 0.000 1.224 94 K CB -0.264 32.267 32.500 0.051 0.000 1.482 94 K HN 0.365 nan 8.250 nan 0.000 0.435 95 G N 0.415 109.262 108.800 0.079 0.000 2.166 95 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 95 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 95 G C 0.529 175.523 174.900 0.156 0.000 0.986 95 G CA 0.506 45.683 45.100 0.128 0.000 0.683 95 G HN 0.636 nan 8.290 nan 0.000 0.527 96 G N -1.590 107.246 108.800 0.060 0.000 2.509 96 G HA2 0.607 4.567 3.960 -0.000 0.000 0.269 96 G HA3 0.607 4.567 3.960 -0.000 0.000 0.269 96 G C 0.855 175.561 174.900 -0.323 0.000 1.416 96 G CA 0.242 45.323 45.100 -0.032 0.000 1.052 96 G HN 0.777 nan 8.290 nan 0.000 0.542 97 L N -1.093 119.801 121.223 -0.549 0.000 2.624 97 L HA 0.488 4.828 4.340 -0.000 0.000 0.222 97 L C 1.335 177.990 176.870 -0.357 0.000 1.046 97 L CA 1.731 56.153 54.840 -0.697 0.000 0.872 97 L CB -0.448 40.854 42.059 -1.261 0.000 1.190 97 L HN 1.311 nan 8.230 nan 0.000 0.487 98 G N 0.437 109.091 108.800 -0.243 0.000 2.825 98 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.684 98 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.684 98 G C -2.213 172.614 174.900 -0.122 0.000 1.528 98 G CA -0.470 44.549 45.100 -0.135 0.000 0.963 98 G HN 0.281 nan 8.290 nan 0.000 0.577 102 I N 1.419 122.038 120.570 0.082 0.000 2.493 102 I HA 0.503 4.672 4.170 -0.000 0.000 0.298 102 I C -2.350 173.820 176.117 0.088 0.000 0.998 102 I CA -2.233 59.129 61.300 0.104 0.000 1.137 102 I CB 0.775 38.858 38.000 0.139 0.000 1.310 102 I HN -0.030 nan 8.210 nan 0.000 0.445 106 A N 1.421 124.196 122.820 -0.075 0.000 2.522 106 A HA 0.595 4.915 4.320 -0.000 0.000 0.285 106 A C -1.274 176.228 177.584 -0.137 0.000 1.198 106 A CA -0.528 51.407 52.037 -0.170 0.000 0.742 106 A CB 0.454 19.242 19.000 -0.354 0.000 1.176 106 A HN 0.567 nan 8.150 nan 0.000 0.444 107 D N 2.179 122.511 120.400 -0.114 0.000 2.499 107 D HA 0.189 4.829 4.640 -0.000 0.000 0.225 107 D C 0.421 176.677 176.300 -0.073 0.000 1.124 107 D CA -0.476 53.481 54.000 -0.071 0.000 0.938 107 D CB 0.970 41.752 40.800 -0.030 0.000 1.014 107 D HN 0.431 nan 8.370 nan 0.000 0.517 108 K N 0.304 120.652 120.400 -0.087 0.000 2.280 108 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 108 K C 1.756 178.321 176.600 -0.057 0.000 1.047 108 K CA 1.055 57.292 56.287 -0.083 0.000 0.942 108 K CB 0.073 32.516 32.500 -0.095 0.000 0.739 108 K HN 0.342 nan 8.250 nan 0.000 0.457 109 T N -0.135 114.393 114.554 -0.043 0.000 3.043 109 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 109 T C 0.525 175.214 174.700 -0.018 0.000 1.094 109 T CA 0.726 62.810 62.100 -0.027 0.000 1.127 109 T CB -0.064 68.795 68.868 -0.015 0.000 0.905 109 T HN 0.213 nan 8.240 nan 0.000 0.490 110 K N -0.960 119.430 120.400 -0.017 0.000 3.547 110 K HA -0.248 4.072 4.320 -0.000 0.000 0.309 110 K C 1.448 178.056 176.600 0.014 0.000 1.324 110 K CA 0.605 56.888 56.287 -0.006 0.000 0.988 110 K CB -1.952 30.539 32.500 -0.015 0.000 1.261 110 K HN 0.444 nan 8.250 nan 0.000 0.444 111 A N 0.994 123.827 122.820 0.020 0.000 1.940 111 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 111 A C 2.006 179.634 177.584 0.073 0.000 1.176 111 A CA 2.044 54.102 52.037 0.036 0.000 0.631 111 A CB -0.307 18.715 19.000 0.037 0.000 0.814 111 A HN 0.324 nan 8.150 nan 0.000 0.446 112 I N -0.251 120.383 120.570 0.107 0.000 2.193 112 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 112 I C 2.946 179.198 176.117 0.226 0.000 1.084 112 I CA 1.143 62.564 61.300 0.203 0.000 1.365 112 I CB -0.506 37.596 38.000 0.170 0.000 1.064 112 I HN 0.285 nan 8.210 nan 0.000 0.410 113 A N 0.895 123.799 122.820 0.141 0.000 1.903 113 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 113 A C 2.452 180.003 177.584 -0.055 0.000 1.191 113 A CA 1.898 53.911 52.037 -0.041 0.000 0.638 113 A CB -0.696 18.280 19.000 -0.039 0.000 0.823 113 A HN 0.326 nan 8.150 nan 0.000 0.451 114 R N -0.852 119.645 120.500 -0.005 0.000 2.073 114 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 114 R C 2.533 178.813 176.300 -0.034 0.000 1.134 114 R CA 1.255 57.344 56.100 -0.019 0.000 0.952 114 R CB -0.644 29.650 30.300 -0.010 0.000 0.850 114 R HN 0.538 nan 8.270 nan 0.000 0.433 115 A N 0.417 123.235 122.820 -0.004 0.000 1.940 115 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 115 A C 1.426 178.841 177.584 -0.283 0.000 1.176 115 A CA 1.348 53.331 52.037 -0.091 0.000 0.631 115 A CB -0.521 18.473 19.000 -0.010 0.000 0.814 115 A HN 0.360 nan 8.150 nan 0.000 0.446 116 Y N -0.741 119.436 120.300 -0.206 0.000 2.457 116 Y HA 0.362 4.912 4.550 -0.000 0.000 0.263 116 Y C 1.667 177.440 175.900 -0.212 0.000 1.164 116 Y CA -0.052 57.827 58.100 -0.369 0.000 1.274 116 Y CB -0.157 37.880 38.460 -0.704 0.000 1.097 116 Y HN 0.426 nan 8.280 nan 0.000 0.523 117 G N 0.530 109.288 108.800 -0.070 0.000 2.314 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 117 G C 0.395 175.280 174.900 -0.024 0.000 1.059 117 G CA 0.681 45.759 45.100 -0.037 0.000 0.982 117 G HN 0.291 nan 8.290 nan 0.000 0.505 118 V N -0.186 119.674 119.914 -0.090 0.000 3.477 118 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 118 V C 1.380 177.477 176.094 0.006 0.000 1.433 118 V CA 0.026 62.266 62.300 -0.101 0.000 1.052 118 V CB 0.456 32.021 31.823 -0.430 0.000 0.895 118 V HN 0.537 nan 8.190 nan 0.000 0.438 119 L N 1.564 122.779 121.223 -0.012 0.000 2.349 119 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 119 L C -0.238 176.707 176.870 0.125 0.000 1.115 119 L CA 0.045 54.908 54.840 0.038 0.000 0.820 119 L CB 1.350 43.406 42.059 -0.004 0.000 1.135 119 L HN 0.223 nan 8.230 nan 0.000 0.445 120 D N 3.289 123.779 120.400 0.151 0.000 2.485 120 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 120 D C 0.972 177.314 176.300 0.070 0.000 1.112 120 D CA -0.257 53.857 54.000 0.189 0.000 0.911 120 D CB 0.795 41.687 40.800 0.152 0.000 1.019 120 D HN 0.405 nan 8.370 nan 0.000 0.516 121 E N 2.049 122.281 120.200 0.054 0.000 2.187 121 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 121 E C 0.873 177.483 176.600 0.017 0.000 1.004 121 E CA 1.029 57.444 56.400 0.024 0.000 0.813 121 E CB 0.186 29.896 29.700 0.018 0.000 0.736 121 E HN 0.623 nan 8.360 nan 0.000 0.468 122 D N -0.189 120.228 120.400 0.028 0.000 2.117 122 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 122 D C 2.136 178.438 176.300 0.003 0.000 0.982 122 D CA 1.806 55.816 54.000 0.017 0.000 0.828 122 D CB -0.082 40.734 40.800 0.028 0.000 0.967 122 D HN 0.241 nan 8.370 nan 0.000 0.464 123 S N -1.563 114.134 115.700 -0.005 0.000 2.456 123 S HA 0.251 4.720 4.470 -0.000 0.000 0.224 123 S C 1.755 176.335 174.600 -0.032 0.000 1.035 123 S CA 0.973 59.158 58.200 -0.026 0.000 0.940 123 S CB 0.874 64.044 63.200 -0.051 0.000 0.799 123 S HN 0.288 nan 8.310 nan 0.000 0.508 124 G N 0.646 109.428 108.800 -0.029 0.000 2.144 124 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 124 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 124 G C 0.071 174.942 174.900 -0.048 0.000 0.988 124 G CA 0.191 45.271 45.100 -0.032 0.000 0.659 124 G HN 1.622 nan 8.290 nan 0.000 0.522 125 V N -2.789 117.087 119.914 -0.063 0.000 3.126 125 V HA 1.016 5.135 4.120 -0.000 0.000 0.314 125 V C 0.344 176.389 176.094 -0.082 0.000 1.138 125 V CA -0.467 61.783 62.300 -0.084 0.000 1.034 125 V CB 1.739 33.498 31.823 -0.106 0.000 1.075 125 V HN 1.775 nan 8.190 nan 0.000 0.442 126 A N 0.708 123.484 122.820 -0.075 0.000 2.295 126 A HA 0.826 5.146 4.320 -0.000 0.000 0.318 126 A C -0.857 176.714 177.584 -0.022 0.000 1.134 126 A CA -0.549 51.468 52.037 -0.033 0.000 0.827 126 A CB 0.505 19.490 19.000 -0.026 0.000 1.136 126 A HN 0.869 nan 8.150 nan 0.000 0.493 127 Y N 0.297 120.579 120.300 -0.030 0.000 2.295 127 Y HA 0.285 4.835 4.550 -0.000 0.000 0.331 127 Y C 1.250 177.197 175.900 0.079 0.000 1.311 127 Y CA -0.087 58.027 58.100 0.024 0.000 1.430 127 Y CB 0.669 39.135 38.460 0.009 0.000 1.339 127 Y HN 0.498 nan 8.280 nan 0.000 0.552 128 R N 1.880 122.550 120.500 0.284 0.000 2.824 128 R HA 0.111 4.451 4.340 -0.000 0.000 0.240 128 R C -0.092 176.349 176.300 0.235 0.000 1.548 128 R CA -0.099 56.161 56.100 0.266 0.000 1.119 128 R CB -1.068 29.374 30.300 0.236 0.000 1.189 128 R HN 0.778 nan 8.270 nan 0.000 0.596 129 G N 0.248 109.215 108.800 0.278 0.000 2.389 129 G HA2 0.494 4.454 3.960 -0.000 0.000 0.317 129 G HA3 0.494 4.454 3.960 -0.000 0.000 0.317 129 G C -0.810 174.236 174.900 0.243 0.000 1.137 129 G CA -0.328 44.886 45.100 0.190 0.000 0.870 129 G HN 0.214 nan 8.290 nan 0.000 0.496 130 V N 1.382 121.192 119.914 -0.174 0.000 2.612 130 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 130 V C -1.286 174.561 176.094 -0.411 0.000 1.059 130 V CA -0.611 61.654 62.300 -0.059 0.000 0.886 130 V CB 1.311 33.166 31.823 0.053 0.000 1.007 130 V HN 0.633 nan 8.190 nan 0.000 0.426 131 F N 4.196 124.243 119.950 0.162 0.000 2.563 131 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 131 F C -0.078 175.801 175.800 0.130 0.000 1.076 131 F CA -0.874 57.228 58.000 0.170 0.000 0.921 131 F CB 2.004 41.149 39.000 0.242 0.000 1.209 131 F HN 0.207 nan 8.300 nan 0.000 0.462 132 I N 4.117 124.875 120.570 0.313 0.000 2.382 132 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 132 I C -1.078 175.195 176.117 0.259 0.000 1.002 132 I CA -0.582 60.868 61.300 0.249 0.000 1.135 132 I CB 1.290 39.426 38.000 0.228 0.000 1.288 132 I HN 0.331 nan 8.210 nan 0.000 0.448 133 I N 5.774 126.473 120.570 0.215 0.000 2.359 133 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 133 I C 0.157 176.310 176.117 0.060 0.000 0.987 133 I CA -0.400 60.991 61.300 0.152 0.000 1.225 133 I CB 1.051 39.127 38.000 0.127 0.000 1.366 133 I HN 0.513 nan 8.210 nan 0.000 0.466 134 D N 6.408 126.777 120.400 -0.052 0.000 2.383 134 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 134 D C -2.186 173.873 176.300 -0.402 0.000 1.170 134 D CA -2.065 51.686 54.000 -0.415 0.000 0.977 134 D CB 0.242 40.876 40.800 -0.277 0.000 1.120 134 D HN 0.184 nan 8.370 nan 0.000 0.481 135 P HA -0.092 nan 4.420 nan 0.000 0.221 135 P C 0.593 177.815 177.300 -0.129 0.000 1.145 135 P CA 0.951 63.885 63.100 -0.276 0.000 0.795 135 P CB 0.080 31.626 31.700 -0.257 0.000 0.775 136 N N -1.497 117.129 118.700 -0.123 0.000 2.398 136 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 136 N C 1.169 176.659 175.510 -0.033 0.000 1.122 136 N CA 1.057 54.073 53.050 -0.055 0.000 0.866 136 N CB -0.006 38.458 38.487 -0.038 0.000 0.970 136 N HN 0.094 nan 8.380 nan 0.000 0.462 137 G N 1.106 109.883 108.800 -0.039 0.000 2.136 137 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 137 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 137 G C -0.109 174.802 174.900 0.019 0.000 0.989 137 G CA -0.022 45.075 45.100 -0.006 0.000 0.682 137 G HN 0.285 nan 8.290 nan 0.000 0.522 138 K N -0.487 119.923 120.400 0.017 0.000 2.123 138 K HA 0.657 4.977 4.320 -0.000 0.000 0.259 138 K C -0.065 176.584 176.600 0.082 0.000 0.960 138 K CA -1.083 55.232 56.287 0.048 0.000 0.872 138 K CB 2.112 34.632 32.500 0.034 0.000 1.079 138 K HN 0.116 nan 8.250 nan 0.000 0.440 139 L N 2.942 124.233 121.223 0.113 0.000 2.367 139 L HA 0.143 4.483 4.340 -0.000 0.000 0.275 139 L C 0.265 177.225 176.870 0.150 0.000 1.129 139 L CA 0.705 55.647 54.840 0.170 0.000 0.839 139 L CB 0.293 42.466 42.059 0.190 0.000 1.133 139 L HN 0.623 nan 8.230 nan 0.000 0.453 140 R N 2.896 123.503 120.500 0.179 0.000 2.549 140 R HA 0.272 4.612 4.340 -0.000 0.000 0.361 140 R C -0.647 175.745 176.300 0.154 0.000 0.969 140 R CA -0.342 55.848 56.100 0.150 0.000 1.158 140 R CB 0.764 31.156 30.300 0.154 0.000 1.456 140 R HN 0.593 nan 8.270 nan 0.000 0.540 141 Q N 1.117 121.029 119.800 0.187 0.000 2.364 141 Q HA 0.411 4.751 4.340 -0.000 0.000 0.257 141 Q C -1.913 174.170 176.000 0.139 0.000 0.956 141 Q CA -0.163 55.725 55.803 0.142 0.000 0.924 141 Q CB 1.577 30.391 28.738 0.126 0.000 1.413 141 Q HN 0.153 nan 8.270 nan 0.000 0.418 142 I N 4.773 125.379 120.570 0.060 0.000 2.509 142 I HA 0.636 4.806 4.170 -0.000 0.000 0.293 142 I C -0.555 175.467 176.117 -0.158 0.000 1.020 142 I CA -0.920 60.340 61.300 -0.068 0.000 1.088 142 I CB 1.731 39.785 38.000 0.090 0.000 1.267 142 I HN 0.600 nan 8.210 nan 0.000 0.430 143 I N 7.091 127.452 120.570 -0.348 0.000 2.627 143 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 143 I C -1.041 174.946 176.117 -0.217 0.000 1.202 143 I CA -0.288 60.894 61.300 -0.197 0.000 1.050 143 I CB 2.302 40.235 38.000 -0.113 0.000 1.264 143 I HN 0.380 nan 8.210 nan 0.000 0.429 144 I N 5.060 125.570 120.570 -0.102 0.000 2.476 144 I HA 0.348 4.518 4.170 -0.000 0.000 0.281 144 I C -0.789 175.337 176.117 0.016 0.000 1.040 144 I CA -0.580 60.693 61.300 -0.045 0.000 1.094 144 I CB 1.609 39.571 38.000 -0.063 0.000 1.219 144 I HN 0.465 nan 8.210 nan 0.000 0.450 145 N N 3.870 122.620 118.700 0.083 0.000 2.508 145 N HA 0.219 4.959 4.740 -0.000 0.000 0.285 145 N C -0.252 175.373 175.510 0.191 0.000 1.144 145 N CA -0.359 52.758 53.050 0.113 0.000 0.978 145 N CB 0.964 39.525 38.487 0.123 0.000 1.180 145 N HN 0.497 nan 8.380 nan 0.000 0.484 149 I N 1.638 122.270 120.570 0.103 0.000 2.306 149 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 149 I C 1.193 177.374 176.117 0.106 0.000 1.036 149 I CA -0.877 60.478 61.300 0.092 0.000 1.221 149 I CB 0.798 38.847 38.000 0.083 0.000 1.385 149 I HN 0.103 nan 8.210 nan 0.000 0.472 150 G N 6.096 114.955 108.800 0.098 0.000 2.690 150 G HA2 0.280 4.240 3.960 -0.000 0.000 0.239 150 G HA3 0.280 4.240 3.960 -0.000 0.000 0.239 150 G C 0.179 175.140 174.900 0.101 0.000 1.233 150 G CA -0.495 44.671 45.100 0.110 0.000 0.847 150 G HN 0.534 nan 8.290 nan 0.000 0.588 151 R N -0.529 120.044 120.500 0.122 0.000 2.674 151 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 151 R C -0.439 175.879 176.300 0.030 0.000 1.016 151 R CA -0.826 55.337 56.100 0.104 0.000 1.062 151 R CB 1.009 31.424 30.300 0.192 0.000 1.142 151 R HN 0.559 nan 8.270 nan 0.000 0.517 152 N N 0.401 119.101 118.700 0.000 0.000 2.609 152 N HA 0.085 4.825 4.740 -0.000 0.000 0.234 152 N C 0.482 175.924 175.510 -0.113 0.000 1.001 152 N CA -0.244 52.771 53.050 -0.058 0.000 0.926 152 N CB 1.163 39.627 38.487 -0.038 0.000 1.130 152 N HN 0.380 nan 8.380 nan 0.000 0.510 153 V N 2.415 122.179 119.914 -0.250 0.000 2.380 153 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 153 V C 2.070 178.038 176.094 -0.211 0.000 1.063 153 V CA 1.562 63.632 62.300 -0.383 0.000 1.055 153 V CB -0.463 30.971 31.823 -0.648 0.000 0.657 153 V HN 0.664 nan 8.190 nan 0.000 0.455 154 E N 0.028 120.116 120.200 -0.187 0.000 2.118 154 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 154 E C 2.249 178.786 176.600 -0.104 0.000 0.992 154 E CA 1.616 57.918 56.400 -0.163 0.000 0.804 154 E CB -0.169 29.452 29.700 -0.132 0.000 0.741 154 E HN 0.701 nan 8.360 nan 0.000 0.458 155 E N 0.732 120.893 120.200 -0.066 0.000 2.077 155 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 155 E C 2.115 178.724 176.600 0.015 0.000 0.989 155 E CA 0.976 57.361 56.400 -0.026 0.000 0.800 155 E CB -0.217 29.475 29.700 -0.013 0.000 0.746 155 E HN 0.020 nan 8.360 nan 0.000 0.452 156 V N 1.103 121.049 119.914 0.054 0.000 2.282 156 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 156 V C 2.432 178.635 176.094 0.182 0.000 1.057 156 V CA 2.072 64.466 62.300 0.157 0.000 1.032 156 V CB -0.592 31.397 31.823 0.276 0.000 0.645 156 V HN 0.323 nan 8.190 nan 0.000 0.447 157 I N -0.753 119.878 120.570 0.101 0.000 2.127 157 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 157 I C 2.812 178.918 176.117 -0.019 0.000 1.075 157 I CA 1.598 62.880 61.300 -0.030 0.000 1.334 157 I CB -0.683 37.126 38.000 -0.318 0.000 1.040 157 I HN 0.225 nan 8.210 nan 0.000 0.405 158 R N 1.489 121.967 120.500 -0.038 0.000 2.133 158 R HA -0.213 4.127 4.340 -0.000 0.000 0.245 158 R C 2.238 178.535 176.300 -0.005 0.000 1.137 158 R CA 1.956 58.038 56.100 -0.031 0.000 0.947 158 R CB -1.007 29.273 30.300 -0.033 0.000 0.865 158 R HN 0.394 nan 8.270 nan 0.000 0.437 159 L N -0.000 121.235 121.223 0.021 0.000 2.012 159 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 159 L C 2.604 179.501 176.870 0.045 0.000 1.073 159 L CA 1.371 56.235 54.840 0.040 0.000 0.748 159 L CB -0.577 41.520 42.059 0.064 0.000 0.891 159 L HN 0.002 nan 8.230 nan 0.000 0.431 160 V N -0.275 119.671 119.914 0.055 0.000 2.261 160 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 160 V C 2.385 178.422 176.094 -0.095 0.000 1.047 160 V CA 1.916 64.204 62.300 -0.020 0.000 1.015 160 V CB -0.644 31.202 31.823 0.039 0.000 0.642 160 V HN 0.454 nan 8.190 nan 0.000 0.446 161 E N 0.547 120.723 120.200 -0.041 0.000 2.049 161 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 161 E C 2.384 179.012 176.600 0.047 0.000 1.007 161 E CA 1.460 57.852 56.400 -0.014 0.000 0.809 161 E CB -0.443 29.256 29.700 -0.002 0.000 0.749 161 E HN 0.584 nan 8.360 nan 0.000 0.450 162 A N 1.392 124.231 122.820 0.032 0.000 1.903 162 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 162 A C 2.243 179.884 177.584 0.094 0.000 1.191 162 A CA 1.422 53.479 52.037 0.034 0.000 0.638 162 A CB -0.823 18.170 19.000 -0.012 0.000 0.823 162 A HN 0.159 nan 8.150 nan 0.000 0.451 163 L N -1.034 120.237 121.223 0.080 0.000 1.994 163 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 163 L C 2.999 179.976 176.870 0.179 0.000 1.071 163 L CA 1.839 56.761 54.840 0.138 0.000 0.745 163 L CB -0.566 41.597 42.059 0.174 0.000 0.892 163 L HN 0.504 nan 8.230 nan 0.000 0.431 164 Q N -1.059 118.789 119.800 0.080 0.000 2.096 164 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 164 Q C 2.114 178.236 176.000 0.203 0.000 0.982 164 Q CA 1.913 57.781 55.803 0.108 0.000 0.850 164 Q CB -0.323 28.393 28.738 -0.037 0.000 0.901 164 Q HN 0.374 nan 8.270 nan 0.000 0.422 165 F N 1.219 121.215 119.950 0.078 0.000 2.043 165 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 165 F C 2.027 177.960 175.800 0.222 0.000 1.121 165 F CA 1.549 59.634 58.000 0.143 0.000 1.199 165 F CB -0.484 38.539 39.000 0.039 0.000 0.968 165 F HN -0.178 nan 8.300 nan 0.000 0.478 166 V N 0.122 120.361 119.914 0.542 0.000 2.568 166 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 166 V C 2.222 178.477 176.094 0.269 0.000 1.072 166 V CA 1.932 64.467 62.300 0.392 0.000 1.084 166 V CB -1.067 30.897 31.823 0.235 0.000 0.676 166 V HN 0.367 nan 8.190 nan 0.000 0.469 167 E N 0.881 121.218 120.200 0.228 0.000 2.016 167 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 167 E C 2.232 178.889 176.600 0.094 0.000 0.985 167 E CA 1.400 57.896 56.400 0.160 0.000 0.802 167 E CB -0.316 29.495 29.700 0.184 0.000 0.762 167 E HN 0.540 nan 8.360 nan 0.000 0.448 168 E N 0.162 120.390 120.200 0.046 0.000 2.086 168 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 168 E C 0.237 176.684 176.600 -0.255 0.000 1.012 168 E CA 1.096 57.414 56.400 -0.137 0.000 0.812 168 E CB -0.410 29.127 29.700 -0.270 0.000 0.743 168 E HN 0.520 nan 8.360 nan 0.000 0.453 169 H N -0.125 118.902 119.070 -0.071 0.000 2.548 169 H HA 0.330 4.886 4.556 -0.000 0.000 0.331 169 H C 0.575 175.921 175.328 0.031 0.000 1.093 169 H CA 0.456 56.486 56.048 -0.029 0.000 1.367 169 H CB 1.097 30.857 29.762 -0.003 0.000 1.455 169 H HN 0.218 nan 8.280 nan 0.000 0.519 170 G N 2.454 111.311 108.800 0.094 0.000 3.429 170 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.605 170 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.605 170 G C -0.429 174.498 174.900 0.045 0.000 0.973 170 G CA 0.156 45.301 45.100 0.076 0.000 0.774 170 G HN 0.734 nan 8.290 nan 0.000 0.422 171 E N -0.240 119.975 120.200 0.024 0.000 2.164 171 E HA 0.550 4.900 4.350 -0.000 0.000 0.240 171 E C 1.338 177.944 176.600 0.009 0.000 1.335 171 E CA -0.410 55.999 56.400 0.015 0.000 0.935 171 E CB 0.951 30.650 29.700 -0.001 0.000 1.711 171 E HN 1.413 nan 8.360 nan 0.000 0.510 172 V N -0.908 119.009 119.914 0.005 0.000 4.170 172 V HA 0.148 4.267 4.120 -0.000 0.000 0.295 172 V C 0.542 176.637 176.094 0.001 0.000 1.025 172 V CA 0.235 62.537 62.300 0.004 0.000 1.092 172 V CB -0.057 31.767 31.823 0.002 0.000 1.173 172 V HN 0.804 nan 8.190 nan 0.000 0.466 173 C N 0.000 119.301 119.300 0.001 0.000 2.653 173 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 173 C CA 0.000 59.018 59.018 0.000 0.000 1.963 173 C CB 0.000 27.741 27.740 0.002 0.000 2.134 173 C HN 0.000 nan 8.230 nan 0.000 0.568