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 1lsn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA AVNcAKKIVS DATA SEQUENCE NGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 2 V N 5.112 125.038 119.914 0.020 0.000 2.318 2 V HA 0.395 4.508 4.120 -0.012 0.000 0.271 2 V C -0.248 175.905 176.094 0.099 0.000 1.030 2 V CA -0.509 61.866 62.300 0.124 0.000 0.844 2 V CB 0.150 32.037 31.823 0.107 0.000 1.015 2 V HN 0.552 nan 8.190 nan 0.000 0.460 3 F N 2.555 122.535 119.950 0.050 0.000 2.406 3 F HA 0.570 5.099 4.527 0.003 0.000 0.327 3 F C 1.288 177.035 175.800 -0.089 0.000 1.153 3 F CA 0.499 58.467 58.000 -0.052 0.000 1.218 3 F CB 0.787 39.691 39.000 -0.159 0.000 1.215 3 F HN 0.521 nan 8.300 nan 0.000 0.570 4 G N 1.249 110.088 108.800 0.065 0.000 2.448 4 G HA2 0.257 4.210 3.960 -0.012 0.000 0.285 4 G HA3 0.257 4.210 3.960 -0.012 0.000 0.285 4 G C 0.688 175.452 174.900 -0.225 0.000 1.176 4 G CA -0.603 44.489 45.100 -0.013 0.000 0.852 4 G HN 0.760 nan 8.290 nan 0.000 0.530 5 R N 0.273 120.632 120.500 -0.236 0.000 2.097 5 R HA -0.155 4.178 4.340 -0.012 0.000 0.236 5 R C 2.235 178.432 176.300 -0.171 0.000 1.135 5 R CA 2.334 58.245 56.100 -0.315 0.000 0.934 5 R CB -0.643 29.715 30.300 0.097 0.000 0.846 5 R HN 0.544 nan 8.270 nan 0.000 0.431 6 c N 0.416 118.985 118.600 -0.051 0.000 2.450 6 c HA 0.011 4.573 4.570 -0.012 0.000 0.279 6 c C 2.514 176.597 174.090 -0.012 0.000 1.335 6 c CA 0.528 56.847 56.329 -0.016 0.000 1.749 6 c CB -0.707 41.808 42.510 0.008 0.000 1.963 6 c HN 0.655 nan 8.230 nan 0.000 0.501 7 E N 0.841 121.043 120.200 0.003 0.000 2.072 7 E HA -0.226 4.117 4.350 -0.012 0.000 0.191 7 E C 2.068 178.738 176.600 0.117 0.000 0.985 7 E CA 1.052 57.498 56.400 0.076 0.000 0.801 7 E CB -0.163 29.599 29.700 0.103 0.000 0.750 7 E HN 0.509 nan 8.360 nan 0.000 0.452 8 L N 1.014 122.244 121.223 0.012 0.000 2.017 8 L HA -0.085 4.248 4.340 -0.012 0.000 0.208 8 L C 2.324 179.076 176.870 -0.196 0.000 1.073 8 L CA 2.234 56.924 54.840 -0.251 0.000 0.745 8 L CB -0.815 40.889 42.059 -0.591 0.000 0.894 8 L HN 0.171 nan 8.230 nan 0.000 0.432 9 A N -0.284 122.461 122.820 -0.126 0.000 1.892 9 A HA -0.210 4.103 4.320 -0.012 0.000 0.218 9 A C 2.455 180.024 177.584 -0.025 0.000 1.188 9 A CA 2.270 54.278 52.037 -0.049 0.000 0.631 9 A CB -1.308 17.694 19.000 0.004 0.000 0.822 9 A HN 0.620 nan 8.150 nan 0.000 0.447 10 A N -0.547 122.270 122.820 -0.006 0.000 1.930 10 A HA 0.236 4.549 4.320 -0.012 0.000 0.217 10 A C 2.463 180.063 177.584 0.026 0.000 1.175 10 A CA 1.908 53.953 52.037 0.013 0.000 0.627 10 A CB -0.876 18.139 19.000 0.024 0.000 0.815 10 A HN 1.076 nan 8.150 nan 0.000 0.443 11 A N -0.759 122.086 122.820 0.041 0.000 1.968 11 A HA -0.009 4.304 4.320 -0.012 0.000 0.217 11 A C 2.202 179.868 177.584 0.136 0.000 1.169 11 A CA 1.548 53.653 52.037 0.115 0.000 0.638 11 A CB -0.473 18.596 19.000 0.114 0.000 0.812 11 A HN 0.515 nan 8.150 nan 0.000 0.446 12 M N -0.837 118.732 119.600 -0.051 0.000 2.175 12 M HA -0.124 4.349 4.480 -0.012 0.000 0.264 12 M C 2.257 178.515 176.300 -0.070 0.000 1.063 12 M CA 1.828 57.055 55.300 -0.121 0.000 1.119 12 M CB -0.231 32.250 32.600 -0.198 0.000 1.377 12 M HN 0.462 nan 8.290 nan 0.000 0.415 13 K N 0.659 121.037 120.400 -0.036 0.000 2.026 13 K HA -0.224 4.089 4.320 -0.012 0.000 0.208 13 K C 2.093 178.670 176.600 -0.038 0.000 1.048 13 K CA 1.607 57.878 56.287 -0.027 0.000 0.929 13 K CB -0.131 32.367 32.500 -0.005 0.000 0.713 13 K HN 0.172 nan 8.250 nan 0.000 0.439 14 R N -0.288 120.187 120.500 -0.042 0.000 2.152 14 R HA -0.139 4.194 4.340 -0.012 0.000 0.232 14 R C 1.107 177.263 176.300 -0.240 0.000 1.117 14 R CA 1.719 57.741 56.100 -0.129 0.000 0.981 14 R CB -0.177 30.027 30.300 -0.159 0.000 0.870 14 R HN 0.367 nan 8.270 nan 0.000 0.451 15 H N -1.184 117.818 119.070 -0.113 0.000 2.533 15 H HA 0.234 4.782 4.556 -0.014 0.000 0.271 15 H C 0.772 175.997 175.328 -0.172 0.000 1.000 15 H CA 0.784 56.746 56.048 -0.144 0.000 1.149 15 H CB 0.809 30.460 29.762 -0.185 0.000 1.375 15 H HN 0.540 nan 8.280 nan 0.000 0.582 16 G N 0.418 109.178 108.800 -0.066 0.000 2.147 16 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.244 16 G HA3 -0.280 3.672 3.960 -0.012 0.000 0.244 16 G C 0.905 175.746 174.900 -0.097 0.000 1.005 16 G CA 0.433 45.501 45.100 -0.053 0.000 0.713 16 G HN 0.451 nan 8.290 nan 0.000 0.515 17 L N -0.233 120.854 121.223 -0.227 0.000 2.270 17 L HA 0.141 4.474 4.340 -0.012 0.000 0.210 17 L C 1.428 178.210 176.870 -0.148 0.000 1.104 17 L CA 0.443 55.017 54.840 -0.444 0.000 0.804 17 L CB -0.079 41.434 42.059 -0.909 0.000 0.937 17 L HN 0.308 nan 8.230 nan 0.000 0.450 18 D N 1.266 121.655 120.400 -0.018 0.000 2.426 18 D HA -0.126 4.507 4.640 -0.012 0.000 0.261 18 D C 0.696 177.097 176.300 0.168 0.000 1.245 18 D CA 0.650 54.719 54.000 0.115 0.000 0.917 18 D CB 0.087 40.933 40.800 0.077 0.000 1.123 18 D HN 0.085 nan 8.370 nan 0.000 0.508 19 N N 2.155 121.010 118.700 0.257 0.000 2.828 19 N HA -0.307 4.425 4.740 -0.012 0.000 0.248 19 N C -0.732 174.913 175.510 0.224 0.000 1.044 19 N CA 0.366 53.544 53.050 0.213 0.000 0.851 19 N CB -1.614 36.940 38.487 0.111 0.000 1.136 19 N HN 0.585 nan 8.380 nan 0.000 0.572 20 Y N 2.623 123.045 120.300 0.204 0.000 2.650 20 Y HA -0.016 4.527 4.550 -0.011 0.000 0.331 20 Y C 1.307 177.396 175.900 0.315 0.000 1.165 20 Y CA 0.695 58.897 58.100 0.171 0.000 1.473 20 Y CB 0.364 38.843 38.460 0.031 0.000 1.224 20 Y HN 0.048 nan 8.280 nan 0.000 0.533 21 R N 3.735 124.073 120.500 -0.270 0.000 3.770 21 R HA -0.216 4.117 4.340 -0.012 0.000 0.305 21 R C 1.024 177.333 176.300 0.016 0.000 1.184 21 R CA 0.999 57.065 56.100 -0.057 0.000 0.823 21 R CB -2.254 28.140 30.300 0.158 0.000 1.285 21 R HN 1.458 nan 8.270 nan 0.000 0.499 22 G N -1.346 107.444 108.800 -0.015 0.000 2.176 22 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.253 22 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.253 22 G C -0.159 174.629 174.900 -0.187 0.000 0.979 22 G CA 0.476 45.501 45.100 -0.125 0.000 0.641 22 G HN 0.368 nan 8.290 nan 0.000 0.530 23 Y N 2.552 122.933 120.300 0.134 0.000 2.425 23 Y HA 0.512 5.055 4.550 -0.012 0.000 0.347 23 Y C 1.289 177.328 175.900 0.232 0.000 0.976 23 Y CA -0.186 57.971 58.100 0.095 0.000 1.190 23 Y CB 1.064 39.447 38.460 -0.128 0.000 1.136 23 Y HN 0.374 nan 8.280 nan 0.000 0.517 24 S N 2.669 118.526 115.700 0.261 0.000 2.573 24 S HA -0.040 4.423 4.470 -0.012 0.000 0.277 24 S C 1.208 176.018 174.600 0.351 0.000 1.346 24 S CA -0.771 57.584 58.200 0.258 0.000 1.034 24 S CB 0.746 64.052 63.200 0.177 0.000 0.879 24 S HN 0.760 nan 8.310 nan 0.000 0.528 25 L N 3.117 124.531 121.223 0.319 0.000 2.051 25 L HA -0.004 4.329 4.340 -0.012 0.000 0.214 25 L C 2.423 179.467 176.870 0.291 0.000 1.076 25 L CA 2.520 57.553 54.840 0.322 0.000 0.758 25 L CB -1.625 40.546 42.059 0.185 0.000 0.890 25 L HN 1.019 nan 8.230 nan 0.000 0.433 26 G N -1.158 107.792 108.800 0.250 0.000 2.448 26 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.219 26 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.219 26 G C 1.476 176.504 174.900 0.214 0.000 1.127 26 G CA 0.709 45.974 45.100 0.276 0.000 0.766 26 G HN 0.494 nan 8.290 nan 0.000 0.552 27 N N 0.277 119.077 118.700 0.166 0.000 2.084 27 N HA -0.122 4.611 4.740 -0.012 0.000 0.190 27 N C 1.983 177.373 175.510 -0.201 0.000 1.030 27 N CA 1.272 54.353 53.050 0.053 0.000 0.849 27 N CB -0.293 38.160 38.487 -0.058 0.000 1.012 27 N HN 0.575 nan 8.380 nan 0.000 0.423 28 W N 1.244 122.485 121.300 -0.097 0.000 2.381 28 W HA -0.036 4.616 4.660 -0.012 0.000 0.301 28 W C 2.384 178.767 176.519 -0.227 0.000 1.205 28 W CA 0.107 57.301 57.345 -0.252 0.000 1.285 28 W CB -0.767 28.556 29.460 -0.230 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.404 119.561 119.914 0.085 0.000 2.358 29 V HA -0.327 3.786 4.120 -0.012 0.000 0.246 29 V C 2.214 178.165 176.094 -0.239 0.000 1.047 29 V CA 1.737 64.049 62.300 0.020 0.000 1.035 29 V CB -1.166 30.736 31.823 0.133 0.000 0.658 29 V HN 0.436 nan 8.190 nan 0.000 0.452 30 c N 0.472 118.769 118.600 -0.505 0.000 2.413 30 c HA -0.142 4.421 4.570 -0.012 0.000 0.276 30 c C 3.089 176.847 174.090 -0.554 0.000 1.236 30 c CA 1.013 56.712 56.329 -1.050 0.000 1.735 30 c CB -1.209 40.889 42.510 -0.687 0.000 2.031 30 c HN 0.582 nan 8.230 nan 0.000 0.474 31 A N 0.337 123.007 122.820 -0.249 0.000 1.902 31 A HA 0.089 4.402 4.320 -0.012 0.000 0.217 31 A C 2.490 179.930 177.584 -0.240 0.000 1.181 31 A CA 2.308 54.236 52.037 -0.181 0.000 0.623 31 A CB -1.201 17.579 19.000 -0.366 0.000 0.818 31 A HN 0.878 nan 8.150 nan 0.000 0.443 32 A N -0.144 122.537 122.820 -0.232 0.000 1.902 32 A HA -0.159 4.154 4.320 -0.012 0.000 0.217 32 A C 2.061 179.475 177.584 -0.283 0.000 1.181 32 A CA 2.402 54.361 52.037 -0.130 0.000 0.623 32 A CB -0.423 18.600 19.000 0.039 0.000 0.818 32 A HN 0.475 nan 8.150 nan 0.000 0.443 33 K N -0.526 119.510 120.400 -0.606 0.000 2.009 33 K HA -0.124 4.189 4.320 -0.012 0.000 0.210 33 K C 1.345 177.419 176.600 -0.877 0.000 1.049 33 K CA 1.994 57.513 56.287 -1.280 0.000 0.929 33 K CB -0.652 30.795 32.500 -1.754 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.440 34 F N 1.159 120.890 119.950 -0.365 0.000 2.367 34 F HA 0.094 4.615 4.527 -0.010 0.000 0.298 34 F C 2.158 177.880 175.800 -0.130 0.000 1.094 34 F CA 0.648 58.520 58.000 -0.213 0.000 1.409 34 F CB -0.196 38.706 39.000 -0.163 0.000 1.064 34 F HN 0.088 nan 8.300 nan 0.000 0.528 35 E N -0.151 120.054 120.200 0.008 0.000 2.072 35 E HA -0.094 4.249 4.350 -0.012 0.000 0.190 35 E C 1.921 178.529 176.600 0.014 0.000 0.982 35 E CA 1.676 58.104 56.400 0.046 0.000 0.803 35 E CB -0.282 29.444 29.700 0.044 0.000 0.755 35 E HN 0.406 nan 8.360 nan 0.000 0.453 36 S N -1.086 114.585 115.700 -0.049 0.000 2.817 36 S HA 0.102 4.565 4.470 -0.012 0.000 0.262 36 S C 0.359 174.915 174.600 -0.073 0.000 1.051 36 S CA 0.234 58.416 58.200 -0.030 0.000 1.185 36 S CB 0.108 63.316 63.200 0.013 0.000 1.152 36 S HN 0.097 nan 8.310 nan 0.000 0.653 37 N N 1.167 119.735 118.700 -0.221 0.000 2.725 37 N HA -0.225 4.508 4.740 -0.012 0.000 0.249 37 N C -0.390 174.990 175.510 -0.217 0.000 1.103 37 N CA 0.962 53.804 53.050 -0.347 0.000 0.707 37 N CB -2.281 36.111 38.487 -0.159 0.000 1.043 37 N HN 0.602 nan 8.380 nan 0.000 0.553 38 F N -4.004 115.920 119.950 -0.042 0.000 2.884 38 F HA -0.259 4.260 4.527 -0.013 0.000 0.294 38 F C 0.720 176.576 175.800 0.094 0.000 0.723 38 F CA 0.713 58.715 58.000 0.005 0.000 1.294 38 F CB -2.119 36.915 39.000 0.057 0.000 1.551 38 F HN 0.432 nan 8.300 nan 0.000 0.363 39 N N 0.882 119.707 118.700 0.208 0.000 2.425 39 N HA 0.315 5.048 4.740 -0.012 0.000 0.268 39 N C 1.150 176.752 175.510 0.154 0.000 0.991 39 N CA 0.590 53.745 53.050 0.174 0.000 0.931 39 N CB 1.299 39.847 38.487 0.101 0.000 1.130 39 N HN 0.194 nan 8.380 nan 0.000 0.493 40 T N 0.548 115.214 114.554 0.186 0.000 3.072 40 T HA -0.063 4.280 4.350 -0.012 0.000 0.266 40 T C 0.885 175.655 174.700 0.117 0.000 1.127 40 T CA 1.070 63.261 62.100 0.151 0.000 1.107 40 T CB -0.058 68.918 68.868 0.180 0.000 0.910 40 T HN 0.577 nan 8.240 nan 0.000 0.513 41 Q N 0.653 120.513 119.800 0.099 0.000 2.280 41 Q HA 0.476 4.809 4.340 -0.012 0.000 0.201 41 Q C 0.636 176.673 176.000 0.063 0.000 0.890 41 Q CA -0.357 55.496 55.803 0.083 0.000 0.947 41 Q CB 0.379 29.157 28.738 0.066 0.000 1.081 41 Q HN 0.674 nan 8.270 nan 0.000 0.502 42 A N 1.745 124.600 122.820 0.058 0.000 2.488 42 A HA 0.305 4.618 4.320 -0.012 0.000 0.249 42 A C 0.390 177.965 177.584 -0.015 0.000 1.083 42 A CA 0.257 52.309 52.037 0.026 0.000 0.768 42 A CB 0.136 19.154 19.000 0.030 0.000 1.017 42 A HN 0.222 nan 8.150 nan 0.000 0.496 43 T N 0.360 114.874 114.554 -0.067 0.000 2.909 43 T HA 0.717 5.059 4.350 -0.012 0.000 0.299 43 T C -0.997 173.617 174.700 -0.145 0.000 1.073 43 T CA -1.098 60.887 62.100 -0.193 0.000 0.999 43 T CB 1.618 70.333 68.868 -0.256 0.000 1.098 43 T HN 0.546 nan 8.240 nan 0.000 0.477 44 N N 0.969 119.559 118.700 -0.183 0.000 2.478 44 N HA 0.376 5.108 4.740 -0.012 0.000 0.291 44 N C -1.258 174.188 175.510 -0.106 0.000 1.090 44 N CA -0.684 52.306 53.050 -0.101 0.000 0.911 44 N CB 2.983 41.443 38.487 -0.046 0.000 1.546 44 N HN 0.665 nan 8.380 nan 0.000 0.500 45 R N 1.224 121.682 120.500 -0.070 0.000 2.404 45 R HA 0.380 4.712 4.340 -0.012 0.000 0.291 45 R C -0.466 175.824 176.300 -0.016 0.000 1.025 45 R CA -0.184 55.888 56.100 -0.047 0.000 0.991 45 R CB 0.572 30.853 30.300 -0.033 0.000 1.053 45 R HN 0.537 nan 8.270 nan 0.000 0.479 46 N N -0.437 118.262 118.700 -0.001 0.000 2.477 46 N HA 0.154 4.886 4.740 -0.012 0.000 0.284 46 N C 0.527 176.043 175.510 0.009 0.000 1.182 46 N CA -0.296 52.762 53.050 0.012 0.000 0.949 46 N CB 1.477 39.982 38.487 0.030 0.000 1.204 46 N HN 0.743 nan 8.380 nan 0.000 0.526 47 T N -2.662 111.899 114.554 0.012 0.000 2.833 47 T HA -0.205 4.138 4.350 -0.012 0.000 0.269 47 T C 1.130 175.834 174.700 0.005 0.000 1.054 47 T CA 1.389 63.494 62.100 0.008 0.000 1.135 47 T CB -0.376 68.498 68.868 0.010 0.000 0.869 47 T HN 0.691 nan 8.240 nan 0.000 0.466 48 D N 1.262 121.667 120.400 0.008 0.000 2.363 48 D HA 0.161 4.794 4.640 -0.012 0.000 0.226 48 D C 1.711 178.004 176.300 -0.011 0.000 1.020 48 D CA 0.781 54.781 54.000 -0.001 0.000 0.892 48 D CB -0.855 39.947 40.800 0.003 0.000 0.900 48 D HN 0.681 nan 8.370 nan 0.000 0.531 49 G N 0.029 108.826 108.800 -0.004 0.000 2.195 49 G HA2 -0.295 3.657 3.960 -0.012 0.000 0.246 49 G HA3 -0.295 3.657 3.960 -0.012 0.000 0.246 49 G C 0.471 175.371 174.900 0.000 0.000 0.984 49 G CA 0.536 45.633 45.100 -0.006 0.000 0.633 49 G HN 0.833 nan 8.290 nan 0.000 0.525 50 S N -0.548 115.153 115.700 0.001 0.000 2.634 50 S HA 0.762 5.224 4.470 -0.012 0.000 0.261 50 S C 0.052 174.682 174.600 0.049 0.000 1.271 50 S CA 0.730 58.943 58.200 0.022 0.000 0.985 50 S CB 1.971 65.176 63.200 0.009 0.000 0.968 50 S HN 0.745 nan 8.310 nan 0.000 0.568 51 T N 1.037 115.655 114.554 0.107 0.000 2.909 51 T HA 0.500 4.842 4.350 -0.012 0.000 0.299 51 T C -1.732 172.977 174.700 0.015 0.000 1.073 51 T CA -0.699 61.396 62.100 -0.007 0.000 0.999 51 T CB 1.527 70.333 68.868 -0.102 0.000 1.098 51 T HN 0.626 nan 8.240 nan 0.000 0.477 52 D N 1.189 121.497 120.400 -0.154 0.000 2.168 52 D HA 0.514 5.147 4.640 -0.012 0.000 0.246 52 D C -1.019 175.131 176.300 -0.251 0.000 1.050 52 D CA -0.002 53.988 54.000 -0.018 0.000 0.857 52 D CB 1.067 41.889 40.800 0.037 0.000 1.169 52 D HN 0.394 nan 8.370 nan 0.000 0.453 53 Y N 0.139 120.498 120.300 0.097 0.000 2.442 53 Y HA 0.531 5.072 4.550 -0.014 0.000 0.344 53 Y C 0.990 176.938 175.900 0.080 0.000 0.976 53 Y CA -0.446 57.702 58.100 0.080 0.000 1.040 53 Y CB 2.268 40.773 38.460 0.075 0.000 1.228 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.722 110.640 108.800 0.196 0.000 2.725 54 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.220 54 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.220 54 G C 0.524 175.483 174.900 0.098 0.000 1.357 54 G CA -0.100 45.086 45.100 0.143 0.000 0.866 54 G HN 0.848 nan 8.290 nan 0.000 0.548 55 I N -0.181 120.429 120.570 0.066 0.000 2.361 55 I HA 0.005 4.168 4.170 -0.012 0.000 0.251 55 I C 2.066 178.188 176.117 0.009 0.000 1.133 55 I CA 1.575 62.893 61.300 0.030 0.000 1.413 55 I CB -0.121 37.862 38.000 -0.028 0.000 1.073 55 I HN 0.378 nan 8.210 nan 0.000 0.424 56 L N 0.029 121.278 121.223 0.043 0.000 2.728 56 L HA 0.191 4.523 4.340 -0.012 0.000 0.238 56 L C 0.179 177.228 176.870 0.298 0.000 1.143 56 L CA -0.136 54.752 54.840 0.080 0.000 0.937 56 L CB 0.182 42.247 42.059 0.010 0.000 1.225 56 L HN 0.148 nan 8.230 nan 0.000 0.507 57 Q N 1.106 121.034 119.800 0.213 0.000 2.452 57 Q HA -0.177 4.156 4.340 -0.012 0.000 0.318 57 Q C -0.169 175.993 176.000 0.271 0.000 1.386 57 Q CA 0.908 56.843 55.803 0.220 0.000 0.872 57 Q CB -1.665 27.191 28.738 0.197 0.000 1.151 57 Q HN 0.498 nan 8.270 nan 0.000 0.417 58 I N 1.116 121.854 120.570 0.279 0.000 2.496 58 I HA 0.044 4.206 4.170 -0.012 0.000 0.285 58 I C 1.323 177.646 176.117 0.342 0.000 1.080 58 I CA 0.026 61.475 61.300 0.250 0.000 1.404 58 I CB 0.498 38.608 38.000 0.183 0.000 1.403 58 I HN 0.144 nan 8.210 nan 0.000 0.539 59 N N 4.140 123.067 118.700 0.379 0.000 2.497 59 N HA -0.011 4.721 4.740 -0.012 0.000 0.271 59 N C 1.001 176.743 175.510 0.386 0.000 1.142 59 N CA -0.018 53.277 53.050 0.408 0.000 0.965 59 N CB 1.247 39.966 38.487 0.386 0.000 1.077 59 N HN 0.717 nan 8.380 nan 0.000 0.462 60 S N 3.463 119.333 115.700 0.283 0.000 2.522 60 S HA -0.093 4.369 4.470 -0.012 0.000 0.227 60 S C 1.719 176.296 174.600 -0.039 0.000 0.986 60 S CA 0.311 58.599 58.200 0.147 0.000 0.929 60 S CB -0.002 63.318 63.200 0.201 0.000 0.769 60 S HN 0.738 nan 8.310 nan 0.000 0.529 61 R N -0.322 120.101 120.500 -0.128 0.000 2.148 61 R HA 0.008 4.341 4.340 -0.012 0.000 0.227 61 R C 1.073 176.792 176.300 -0.968 0.000 1.103 61 R CA 1.636 57.402 56.100 -0.556 0.000 0.983 61 R CB -0.120 29.785 30.300 -0.659 0.000 0.874 61 R HN 0.627 nan 8.270 nan 0.000 0.451 62 W N -2.759 118.381 121.300 -0.266 0.000 3.283 62 W HA 0.289 4.941 4.660 -0.013 0.000 0.235 62 W C 1.230 177.380 176.519 -0.615 0.000 1.123 62 W CA -0.750 56.214 57.345 -0.634 0.000 1.534 62 W CB -0.322 28.379 29.460 -1.265 0.000 0.839 62 W HN -0.037 nan 8.180 nan 0.000 0.734 63 W N 0.541 121.953 121.300 0.187 0.000 2.630 63 W HA 0.231 4.884 4.660 -0.012 0.000 0.271 63 W C 0.854 177.395 176.519 0.037 0.000 1.244 63 W CA 0.397 57.808 57.345 0.110 0.000 1.353 63 W CB -0.131 29.395 29.460 0.110 0.000 1.080 63 W HN -0.284 nan 8.180 nan 0.000 0.594 64 c N -0.973 117.736 118.600 0.181 0.000 3.171 64 c HA 0.652 5.214 4.570 -0.012 0.000 0.308 64 c C -0.664 173.404 174.090 -0.037 0.000 1.334 64 c CA -1.406 54.951 56.329 0.046 0.000 1.473 64 c CB 0.943 43.438 42.510 -0.024 0.000 1.866 64 c HN 0.168 nan 8.230 nan 0.000 0.465 65 N N 0.675 119.334 118.700 -0.068 0.000 2.419 65 N HA 0.512 5.244 4.740 -0.012 0.000 0.277 65 N C -0.048 175.394 175.510 -0.113 0.000 1.006 65 N CA -0.108 52.895 53.050 -0.078 0.000 0.923 65 N CB 1.114 39.568 38.487 -0.055 0.000 1.140 65 N HN 0.855 nan 8.380 nan 0.000 0.488 66 D N 2.113 122.459 120.400 -0.090 0.000 2.503 66 D HA 0.197 4.830 4.640 -0.012 0.000 0.218 66 D C 1.032 177.322 176.300 -0.016 0.000 1.183 66 D CA 0.107 54.064 54.000 -0.072 0.000 0.827 66 D CB -0.393 40.392 40.800 -0.025 0.000 1.034 66 D HN 0.736 nan 8.370 nan 0.000 0.510 67 G N 2.142 110.927 108.800 -0.026 0.000 2.189 67 G HA2 -0.391 3.562 3.960 -0.012 0.000 0.267 67 G HA3 -0.391 3.562 3.960 -0.012 0.000 0.267 67 G C 0.856 175.750 174.900 -0.010 0.000 0.975 67 G CA 0.617 45.706 45.100 -0.018 0.000 0.644 67 G HN 0.671 nan 8.290 nan 0.000 0.537 68 R N -1.296 119.203 120.500 -0.002 0.000 2.563 68 R HA 0.398 4.731 4.340 -0.012 0.000 0.443 68 R C -0.331 175.965 176.300 -0.008 0.000 0.956 68 R CA 0.259 56.359 56.100 0.000 0.000 1.141 68 R CB -0.113 30.198 30.300 0.018 0.000 1.553 68 R HN 0.146 nan 8.270 nan 0.000 0.577 69 T N 3.398 117.936 114.554 -0.027 0.000 3.154 69 T HA 0.340 4.683 4.350 -0.012 0.000 0.381 69 T C -2.619 172.029 174.700 -0.087 0.000 1.368 69 T CA -1.593 60.474 62.100 -0.055 0.000 1.155 69 T CB 1.398 70.230 68.868 -0.060 0.000 1.120 69 T HN 0.059 nan 8.240 nan 0.000 0.570 70 P HA 0.244 nan 4.420 nan 0.000 0.264 70 P C 0.914 178.143 177.300 -0.119 0.000 1.193 70 P CA 0.542 63.592 63.100 -0.082 0.000 0.763 70 P CB 0.276 31.938 31.700 -0.063 0.000 0.810 71 G N 1.773 110.500 108.800 -0.122 0.000 2.298 71 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.287 71 G HA3 -0.136 3.817 3.960 -0.012 0.000 0.287 71 G C 0.113 174.862 174.900 -0.251 0.000 1.075 71 G CA 0.167 45.172 45.100 -0.158 0.000 0.960 71 G HN 0.858 nan 8.290 nan 0.000 0.502 72 S N -1.287 114.273 115.700 -0.234 0.000 2.549 72 S HA 0.743 5.206 4.470 -0.012 0.000 0.297 72 S C 1.130 175.583 174.600 -0.244 0.000 1.115 72 S CA -0.636 57.382 58.200 -0.303 0.000 1.059 72 S CB 2.148 65.218 63.200 -0.217 0.000 1.046 72 S HN 0.351 nan 8.310 nan 0.000 0.506 73 R N 0.872 121.209 120.500 -0.271 0.000 2.206 73 R HA 0.193 4.525 4.340 -0.012 0.000 0.198 73 R C -0.058 176.183 176.300 -0.098 0.000 0.986 73 R CA 0.328 56.333 56.100 -0.158 0.000 1.029 73 R CB -0.363 29.866 30.300 -0.117 0.000 0.966 73 R HN 0.825 nan 8.270 nan 0.000 0.487 74 N N 1.031 119.678 118.700 -0.088 0.000 2.756 74 N HA -0.167 4.566 4.740 -0.012 0.000 0.248 74 N C 0.397 175.922 175.510 0.024 0.000 1.062 74 N CA 0.192 53.231 53.050 -0.018 0.000 0.696 74 N CB -1.286 37.190 38.487 -0.019 0.000 0.946 74 N HN 0.227 nan 8.380 nan 0.000 0.548 75 L N -1.485 119.750 121.223 0.021 0.000 2.127 75 L HA -0.209 4.123 4.340 -0.012 0.000 0.211 75 L C 1.945 178.954 176.870 0.232 0.000 1.089 75 L CA 1.563 56.459 54.840 0.093 0.000 0.757 75 L CB -0.297 41.713 42.059 -0.081 0.000 0.899 75 L HN 0.494 nan 8.230 nan 0.000 0.434 76 c N -0.912 117.855 118.600 0.279 0.000 2.697 76 c HA 0.076 4.638 4.570 -0.012 0.000 0.267 76 c C 1.355 175.508 174.090 0.106 0.000 1.278 76 c CA -0.416 56.035 56.329 0.204 0.000 1.708 76 c CB -1.779 40.849 42.510 0.196 0.000 1.860 76 c HN 0.685 nan 8.230 nan 0.000 0.589 77 N N 1.215 119.966 118.700 0.084 0.000 2.727 77 N HA -0.197 4.535 4.740 -0.012 0.000 0.251 77 N C -0.667 174.859 175.510 0.027 0.000 1.040 77 N CA 0.646 53.722 53.050 0.043 0.000 0.712 77 N CB -0.891 37.619 38.487 0.038 0.000 0.912 77 N HN 0.761 nan 8.380 nan 0.000 0.545 78 I N -3.675 116.907 120.570 0.020 0.000 3.004 78 I HA 0.634 4.797 4.170 -0.012 0.000 0.305 78 I C -2.899 173.201 176.117 -0.030 0.000 1.312 78 I CA -2.232 59.068 61.300 -0.001 0.000 0.992 78 I CB 2.238 40.240 38.000 0.003 0.000 1.282 78 I HN -0.230 nan 8.210 nan 0.000 0.449 79 P HA 0.216 nan 4.420 nan 0.000 0.279 79 P C 0.400 177.615 177.300 -0.141 0.000 1.239 79 P CA -0.342 62.708 63.100 -0.084 0.000 0.789 79 P CB 1.187 32.849 31.700 -0.062 0.000 0.933 80 c N 1.407 119.843 118.600 -0.273 0.000 2.410 80 c HA -0.138 4.425 4.570 -0.012 0.000 0.281 80 c C 2.811 176.682 174.090 -0.367 0.000 1.318 80 c CA 1.856 57.866 56.329 -0.531 0.000 1.776 80 c CB -1.885 39.817 42.510 -1.346 0.000 1.942 80 c HN 0.691 nan 8.230 nan 0.000 0.508 81 S N 1.791 117.371 115.700 -0.200 0.000 2.419 81 S HA -0.072 4.390 4.470 -0.012 0.000 0.233 81 S C 1.915 176.506 174.600 -0.016 0.000 1.016 81 S CA 1.214 59.386 58.200 -0.047 0.000 0.974 81 S CB -0.486 62.710 63.200 -0.008 0.000 0.786 81 S HN 0.650 nan 8.310 nan 0.000 0.492 82 A N 1.928 124.724 122.820 -0.039 0.000 2.019 82 A HA 0.165 4.478 4.320 -0.012 0.000 0.219 82 A C 2.074 179.660 177.584 0.004 0.000 1.164 82 A CA 1.096 53.125 52.037 -0.013 0.000 0.644 82 A CB -0.790 18.199 19.000 -0.019 0.000 0.805 82 A HN 0.595 nan 8.150 nan 0.000 0.449 83 L N -0.657 120.570 121.223 0.006 0.000 2.610 83 L HA 0.066 4.399 4.340 -0.012 0.000 0.232 83 L C 1.328 178.256 176.870 0.097 0.000 1.149 83 L CA 0.129 55.000 54.840 0.051 0.000 0.872 83 L CB -0.209 41.900 42.059 0.083 0.000 0.992 83 L HN 0.368 nan 8.230 nan 0.000 0.447 84 L N -1.943 119.338 121.223 0.096 0.000 2.664 84 L HA 0.159 4.491 4.340 -0.012 0.000 0.233 84 L C 1.354 178.275 176.870 0.086 0.000 1.113 84 L CA -0.109 54.799 54.840 0.112 0.000 0.896 84 L CB 0.294 42.432 42.059 0.131 0.000 1.163 84 L HN 0.090 nan 8.230 nan 0.000 0.497 85 S N -0.379 115.360 115.700 0.065 0.000 2.576 85 S HA 0.004 4.467 4.470 -0.012 0.000 0.272 85 S C 1.460 176.109 174.600 0.081 0.000 1.352 85 S CA -0.105 58.129 58.200 0.056 0.000 1.021 85 S CB 1.237 64.460 63.200 0.037 0.000 0.887 85 S HN 0.192 nan 8.310 nan 0.000 0.542 86 S N 1.342 117.084 115.700 0.069 0.000 2.428 86 S HA -0.029 4.434 4.470 -0.012 0.000 0.230 86 S C 0.460 175.137 174.600 0.128 0.000 1.014 86 S CA 0.568 58.818 58.200 0.083 0.000 0.957 86 S CB -0.250 62.952 63.200 0.003 0.000 0.784 86 S HN 0.828 nan 8.310 nan 0.000 0.499 87 D N 1.686 122.133 120.400 0.079 0.000 2.339 87 D HA 0.108 4.740 4.640 -0.012 0.000 0.241 87 D C 0.921 177.229 176.300 0.013 0.000 1.183 87 D CA -0.490 53.550 54.000 0.066 0.000 0.859 87 D CB 0.446 41.272 40.800 0.043 0.000 1.067 87 D HN 0.335 nan 8.370 nan 0.000 0.484 88 I N 1.004 121.547 120.570 -0.045 0.000 3.550 88 I HA -0.013 4.150 4.170 -0.012 0.000 0.295 88 I C 1.268 177.197 176.117 -0.313 0.000 1.291 88 I CA -0.131 61.054 61.300 -0.192 0.000 1.298 88 I CB -0.321 37.495 38.000 -0.308 0.000 1.026 88 I HN 0.084 nan 8.210 nan 0.000 0.491 89 T N 1.843 116.242 114.554 -0.258 0.000 2.635 89 T HA -0.255 4.088 4.350 -0.012 0.000 0.267 89 T C 2.134 176.754 174.700 -0.133 0.000 1.040 89 T CA 2.183 64.165 62.100 -0.197 0.000 1.156 89 T CB -0.397 68.470 68.868 -0.002 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.430 90 A N 1.275 124.047 122.820 -0.080 0.000 1.933 90 A HA 0.212 4.524 4.320 -0.012 0.000 0.218 90 A C 2.648 180.185 177.584 -0.079 0.000 1.175 90 A CA 1.787 53.789 52.037 -0.059 0.000 0.628 90 A CB -1.057 17.926 19.000 -0.028 0.000 0.814 90 A HN 0.530 nan 8.150 nan 0.000 0.444 91 A N -0.555 122.207 122.820 -0.096 0.000 1.902 91 A HA -0.004 4.309 4.320 -0.012 0.000 0.217 91 A C 2.230 179.719 177.584 -0.157 0.000 1.181 91 A CA 1.779 53.760 52.037 -0.093 0.000 0.623 91 A CB -0.889 18.056 19.000 -0.092 0.000 0.818 91 A HN 0.363 nan 8.150 nan 0.000 0.443 92 V N 0.755 120.523 119.914 -0.243 0.000 2.307 92 V HA -0.301 3.812 4.120 -0.012 0.000 0.245 92 V C 2.182 178.101 176.094 -0.292 0.000 1.045 92 V CA 2.298 64.400 62.300 -0.330 0.000 1.024 92 V CB -1.131 30.450 31.823 -0.403 0.000 0.651 92 V HN 0.657 nan 8.190 nan 0.000 0.449 93 N N -0.903 117.677 118.700 -0.199 0.000 2.104 93 N HA -0.237 4.496 4.740 -0.012 0.000 0.190 93 N C 1.929 177.355 175.510 -0.140 0.000 1.024 93 N CA 1.573 54.529 53.050 -0.157 0.000 0.853 93 N CB -0.303 38.135 38.487 -0.081 0.000 1.008 93 N HN 0.519 nan 8.380 nan 0.000 0.424 94 c N 0.922 119.455 118.600 -0.111 0.000 2.446 94 c HA 0.074 4.636 4.570 -0.012 0.000 0.277 94 c C 2.900 176.885 174.090 -0.176 0.000 1.275 94 c CA 0.924 57.197 56.329 -0.095 0.000 1.727 94 c CB -1.156 41.331 42.510 -0.037 0.000 2.010 94 c HN 0.477 nan 8.230 nan 0.000 0.486 95 A N 0.269 123.007 122.820 -0.137 0.000 1.972 95 A HA -0.184 4.129 4.320 -0.012 0.000 0.219 95 A C 2.198 179.741 177.584 -0.068 0.000 1.169 95 A CA 1.804 53.836 52.037 -0.008 0.000 0.635 95 A CB -0.565 18.412 19.000 -0.039 0.000 0.810 95 A HN 0.774 nan 8.150 nan 0.000 0.446 96 K N -0.323 119.911 120.400 -0.276 0.000 2.097 96 K HA -0.106 4.206 4.320 -0.012 0.000 0.206 96 K C 1.939 178.505 176.600 -0.057 0.000 1.049 96 K CA 1.267 57.339 56.287 -0.358 0.000 0.933 96 K CB -0.107 32.023 32.500 -0.617 0.000 0.717 96 K HN 0.266 nan 8.250 nan 0.000 0.442 97 K N 0.872 121.224 120.400 -0.080 0.000 2.097 97 K HA -0.059 4.253 4.320 -0.012 0.000 0.205 97 K C 2.115 178.650 176.600 -0.108 0.000 1.050 97 K CA 1.056 57.338 56.287 -0.008 0.000 0.938 97 K CB -0.158 32.367 32.500 0.043 0.000 0.718 97 K HN 0.196 nan 8.250 nan 0.000 0.442 98 I N 0.326 120.659 120.570 -0.396 0.000 2.202 98 I HA -0.214 3.949 4.170 -0.012 0.000 0.242 98 I C 2.368 178.349 176.117 -0.227 0.000 1.091 98 I CA 0.744 61.650 61.300 -0.656 0.000 1.368 98 I CB -0.292 37.067 38.000 -1.068 0.000 1.058 98 I HN -0.121 nan 8.210 nan 0.000 0.410 99 V N -0.098 119.820 119.914 0.006 0.000 2.913 99 V HA -0.192 3.921 4.120 -0.012 0.000 0.260 99 V C 2.171 178.359 176.094 0.156 0.000 1.098 99 V CA 1.891 64.269 62.300 0.130 0.000 1.121 99 V CB -0.081 31.956 31.823 0.356 0.000 0.714 99 V HN 0.355 nan 8.190 nan 0.000 0.487 100 S N 0.245 116.046 115.700 0.167 0.000 2.562 100 S HA -0.012 4.451 4.470 -0.012 0.000 0.221 100 S C 1.544 176.208 174.600 0.107 0.000 0.975 100 S CA 0.659 58.957 58.200 0.163 0.000 0.918 100 S CB -0.419 62.896 63.200 0.191 0.000 0.772 100 S HN 0.704 nan 8.310 nan 0.000 0.531 101 N N 0.941 119.692 118.700 0.085 0.000 2.550 101 N HA 0.050 4.782 4.740 -0.012 0.000 0.186 101 N C 1.213 176.750 175.510 0.044 0.000 1.110 101 N CA 0.972 54.072 53.050 0.085 0.000 0.912 101 N CB 0.042 38.618 38.487 0.149 0.000 0.968 101 N HN 0.447 nan 8.380 nan 0.000 0.448 102 G N -0.725 108.100 108.800 0.043 0.000 2.541 102 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.201 102 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.201 102 G C 0.693 175.611 174.900 0.030 0.000 1.026 102 G CA 0.033 45.152 45.100 0.031 0.000 0.687 102 G HN 0.438 nan 8.290 nan 0.000 0.492 103 N N 1.503 120.210 118.700 0.012 0.000 2.230 103 N HA 0.385 5.118 4.740 -0.012 0.000 0.202 103 N C 1.547 177.077 175.510 0.034 0.000 1.119 103 N CA 0.475 53.538 53.050 0.020 0.000 0.851 103 N CB 0.871 39.354 38.487 -0.008 0.000 0.990 103 N HN 1.037 nan 8.380 nan 0.000 0.497 104 G N 2.186 111.008 108.800 0.035 0.000 2.596 104 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.295 104 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.295 104 G C 0.708 175.477 174.900 -0.219 0.000 1.240 104 G CA 0.248 45.361 45.100 0.022 0.000 0.985 104 G HN 0.164 nan 8.290 nan 0.000 0.555 105 M N 1.557 120.776 119.600 -0.635 0.000 2.557 105 M HA 0.005 4.478 4.480 -0.012 0.000 0.259 105 M C 2.119 178.296 176.300 -0.206 0.000 1.086 105 M CA 0.723 55.490 55.300 -0.889 0.000 1.096 105 M CB -0.424 30.680 32.600 -2.493 0.000 1.424 105 M HN 0.489 nan 8.290 nan 0.000 0.488 106 N N 1.050 119.792 118.700 0.070 0.000 2.430 106 N HA -0.106 4.626 4.740 -0.012 0.000 0.186 106 N C 1.598 177.171 175.510 0.105 0.000 1.032 106 N CA 1.175 54.391 53.050 0.277 0.000 0.893 106 N CB -0.082 38.538 38.487 0.222 0.000 0.957 106 N HN 0.353 nan 8.380 nan 0.000 0.442 107 A N 0.375 123.144 122.820 -0.085 0.000 2.019 107 A HA -0.115 4.198 4.320 -0.012 0.000 0.219 107 A C 0.705 178.090 177.584 -0.332 0.000 1.164 107 A CA 0.606 52.457 52.037 -0.309 0.000 0.644 107 A CB -0.221 18.396 19.000 -0.637 0.000 0.805 107 A HN 0.290 nan 8.150 nan 0.000 0.449 108 W N 0.041 121.334 121.300 -0.012 0.000 2.311 108 W HA 0.353 5.006 4.660 -0.012 0.000 0.317 108 W C 1.186 177.775 176.519 0.117 0.000 1.065 108 W CA -0.714 56.653 57.345 0.037 0.000 1.364 108 W CB 1.016 30.473 29.460 -0.005 0.000 1.233 108 W HN 0.077 nan 8.180 nan 0.000 0.409 109 V N 5.048 125.103 119.914 0.234 0.000 2.324 109 V HA -0.323 3.790 4.120 -0.012 0.000 0.250 109 V C 1.995 178.183 176.094 0.157 0.000 1.060 109 V CA 3.101 65.498 62.300 0.162 0.000 1.042 109 V CB -0.377 31.506 31.823 0.100 0.000 0.650 109 V HN 0.581 nan 8.190 nan 0.000 0.450 110 A N -1.409 121.524 122.820 0.188 0.000 2.015 110 A HA -0.225 4.087 4.320 -0.012 0.000 0.219 110 A C 1.899 179.557 177.584 0.123 0.000 1.163 110 A CA 1.677 53.786 52.037 0.120 0.000 0.646 110 A CB -0.983 18.105 19.000 0.146 0.000 0.806 110 A HN 0.902 nan 8.150 nan 0.000 0.448 111 W N 0.782 122.112 121.300 0.049 0.000 2.379 111 W HA -0.164 4.488 4.660 -0.013 0.000 0.307 111 W C 2.374 178.890 176.519 -0.005 0.000 1.200 111 W CA 1.919 59.258 57.345 -0.010 0.000 1.297 111 W CB -0.228 29.198 29.460 -0.057 0.000 1.140 111 W HN 0.302 nan 8.180 nan 0.000 0.507 112 R N 0.334 120.875 120.500 0.067 0.000 2.081 112 R HA -0.189 4.143 4.340 -0.012 0.000 0.235 112 R C 1.740 177.899 176.300 -0.235 0.000 1.131 112 R CA 2.079 58.084 56.100 -0.157 0.000 0.960 112 R CB -0.659 29.692 30.300 0.085 0.000 0.856 112 R HN 0.144 nan 8.270 nan 0.000 0.436 113 N N -0.010 118.607 118.700 -0.138 0.000 2.416 113 N HA -0.034 4.699 4.740 -0.012 0.000 0.177 113 N C 0.907 176.288 175.510 -0.216 0.000 1.036 113 N CA 0.933 53.893 53.050 -0.151 0.000 0.901 113 N CB 0.242 38.670 38.487 -0.098 0.000 0.976 113 N HN 0.344 nan 8.380 nan 0.000 0.444 114 R N -1.660 118.681 120.500 -0.265 0.000 2.521 114 R HA 0.335 4.668 4.340 -0.012 0.000 0.289 114 R C 0.756 176.914 176.300 -0.236 0.000 0.936 114 R CA 0.036 55.938 56.100 -0.331 0.000 1.089 114 R CB 0.488 30.423 30.300 -0.610 0.000 1.348 114 R HN 0.127 nan 8.270 nan 0.000 0.536 115 c N 0.572 118.977 118.600 -0.325 0.000 2.553 115 c HA 0.188 4.750 4.570 -0.012 0.000 0.447 115 c C 1.025 174.827 174.090 -0.480 0.000 1.351 115 c CA -0.404 55.747 56.329 -0.296 0.000 2.354 115 c CB 0.196 42.514 42.510 -0.321 0.000 2.905 115 c HN 0.257 nan 8.230 nan 0.000 0.554 116 K N 1.320 121.130 120.400 -0.984 0.000 2.473 116 K HA 0.262 4.575 4.320 -0.012 0.000 0.277 116 K C 1.152 177.518 176.600 -0.390 0.000 1.052 116 K CA 1.315 57.029 56.287 -0.955 0.000 1.114 116 K CB -0.255 31.547 32.500 -1.163 0.000 0.869 116 K HN 0.691 nan 8.250 nan 0.000 0.481 117 G N 2.497 111.171 108.800 -0.209 0.000 2.184 117 G HA2 -0.312 3.640 3.960 -0.012 0.000 0.264 117 G HA3 -0.312 3.640 3.960 -0.012 0.000 0.264 117 G C 0.230 175.099 174.900 -0.051 0.000 0.975 117 G CA 0.737 45.780 45.100 -0.094 0.000 0.642 117 G HN 0.846 nan 8.290 nan 0.000 0.536 118 T N -2.242 112.288 114.554 -0.040 0.000 2.884 118 T HA 0.531 4.874 4.350 -0.012 0.000 0.277 118 T C 0.049 174.792 174.700 0.070 0.000 0.976 118 T CA 0.300 62.413 62.100 0.022 0.000 0.956 118 T CB 1.838 70.739 68.868 0.054 0.000 1.113 118 T HN 0.233 nan 8.240 nan 0.000 0.554 119 D N 0.959 121.408 120.400 0.082 0.000 2.517 119 D HA 0.145 4.778 4.640 -0.012 0.000 0.220 119 D C 1.555 177.951 176.300 0.160 0.000 1.158 119 D CA -0.501 53.552 54.000 0.088 0.000 0.992 119 D CB -0.232 40.594 40.800 0.044 0.000 1.058 119 D HN 0.504 nan 8.370 nan 0.000 0.516 120 V N 1.445 121.497 119.914 0.229 0.000 2.594 120 V HA -0.220 3.893 4.120 -0.012 0.000 0.253 120 V C 2.003 178.309 176.094 0.353 0.000 1.069 120 V CA 1.238 63.778 62.300 0.399 0.000 1.082 120 V CB -0.779 31.244 31.823 0.333 0.000 0.680 120 V HN 0.485 nan 8.190 nan 0.000 0.469 121 Q N 0.410 120.330 119.800 0.199 0.000 2.297 121 Q HA -0.167 4.166 4.340 -0.012 0.000 0.208 121 Q C 2.325 178.381 176.000 0.093 0.000 0.981 121 Q CA 1.644 57.534 55.803 0.145 0.000 0.876 121 Q CB -0.292 28.502 28.738 0.093 0.000 0.921 121 Q HN 0.818 nan 8.270 nan 0.000 0.446 122 A N -0.425 122.410 122.820 0.025 0.000 2.024 122 A HA -0.185 4.128 4.320 -0.012 0.000 0.220 122 A C 1.388 178.841 177.584 -0.218 0.000 1.164 122 A CA 0.971 52.922 52.037 -0.142 0.000 0.643 122 A CB -0.949 17.887 19.000 -0.273 0.000 0.806 122 A HN 0.546 nan 8.150 nan 0.000 0.451 123 W N 0.074 121.418 121.300 0.073 0.000 2.465 123 W HA -0.008 4.643 4.660 -0.014 0.000 0.268 123 W C 1.765 178.322 176.519 0.062 0.000 1.242 123 W CA 1.095 58.488 57.345 0.080 0.000 1.248 123 W CB -0.195 29.325 29.460 0.100 0.000 1.118 123 W HN 0.540 nan 8.180 nan 0.000 0.587 124 I N -2.971 117.714 120.570 0.192 0.000 4.018 124 I HA 0.278 4.441 4.170 -0.012 0.000 0.337 124 I C 1.115 177.272 176.117 0.065 0.000 1.327 124 I CA -0.422 60.955 61.300 0.129 0.000 1.100 124 I CB -0.303 37.775 38.000 0.130 0.000 1.025 124 I HN -0.334 nan 8.210 nan 0.000 0.396 125 R N 2.518 123.040 120.500 0.036 0.000 2.504 125 R HA 0.153 4.486 4.340 -0.012 0.000 0.291 125 R C 1.254 177.556 176.300 0.004 0.000 0.974 125 R CA 1.549 57.652 56.100 0.006 0.000 1.077 125 R CB 0.124 30.407 30.300 -0.029 0.000 0.926 125 R HN 0.679 nan 8.270 nan 0.000 0.407 126 G N 2.546 111.350 108.800 0.007 0.000 2.199 126 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.254 126 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.254 126 G C 0.140 175.047 174.900 0.012 0.000 0.982 126 G CA 0.124 45.227 45.100 0.005 0.000 0.632 126 G HN 0.659 nan 8.290 nan 0.000 0.529 127 c N 0.555 119.167 118.600 0.020 0.000 2.539 127 c HA 0.621 5.184 4.570 -0.012 0.000 0.392 127 c C 1.309 175.410 174.090 0.018 0.000 1.269 127 c CA -0.614 55.728 56.329 0.021 0.000 2.250 127 c CB 0.985 43.512 42.510 0.029 0.000 2.584 127 c HN 0.512 nan 8.230 nan 0.000 0.589 128 R N 2.346 122.854 120.500 0.015 0.000 2.891 128 R HA 0.414 4.747 4.340 -0.012 0.000 0.248 128 R C -0.619 175.689 176.300 0.013 0.000 1.439 128 R CA -0.102 56.006 56.100 0.012 0.000 1.288 128 R CB -0.444 29.861 30.300 0.009 0.000 1.212 128 R HN 0.667 nan 8.270 nan 0.000 0.605 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502