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 1ioq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AFKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA 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 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 1 K CB 0.000 32.356 32.500 -0.241 0.000 1.064 2 V N 5.230 125.097 119.914 -0.078 0.000 2.333 2 V HA 0.401 4.510 4.120 -0.019 0.000 0.274 2 V C -0.265 175.807 176.094 -0.038 0.000 1.028 2 V CA -0.502 61.812 62.300 0.022 0.000 0.851 2 V CB 0.246 32.089 31.823 0.035 0.000 1.000 2 V HN 0.549 nan 8.190 nan 0.000 0.456 3 F N 2.653 122.571 119.950 -0.053 0.000 2.410 3 F HA 0.572 5.097 4.527 -0.004 0.000 0.334 3 F C 1.276 176.953 175.800 -0.205 0.000 1.134 3 F CA 0.502 58.395 58.000 -0.178 0.000 1.227 3 F CB 0.901 39.695 39.000 -0.343 0.000 1.194 3 F HN 0.537 nan 8.300 nan 0.000 0.571 4 G N 1.662 110.445 108.800 -0.028 0.000 2.476 4 G HA2 0.247 4.195 3.960 -0.019 0.000 0.286 4 G HA3 0.247 4.195 3.960 -0.019 0.000 0.286 4 G C 0.685 175.414 174.900 -0.286 0.000 1.177 4 G CA -0.602 44.453 45.100 -0.076 0.000 0.870 4 G HN 0.761 nan 8.290 nan 0.000 0.528 5 R N -0.073 120.286 120.500 -0.234 0.000 2.097 5 R HA -0.149 4.180 4.340 -0.019 0.000 0.236 5 R C 2.356 178.519 176.300 -0.230 0.000 1.135 5 R CA 2.325 58.243 56.100 -0.303 0.000 0.934 5 R CB -0.654 29.702 30.300 0.094 0.000 0.846 5 R HN 0.545 nan 8.270 nan 0.000 0.431 6 c N 0.417 118.959 118.600 -0.098 0.000 2.450 6 c HA -0.008 4.551 4.570 -0.019 0.000 0.279 6 c C 2.513 176.547 174.090 -0.093 0.000 1.335 6 c CA 0.614 56.903 56.329 -0.066 0.000 1.749 6 c CB -0.751 41.747 42.510 -0.020 0.000 1.963 6 c HN 0.659 nan 8.230 nan 0.000 0.501 7 E N 0.774 120.919 120.200 -0.091 0.000 2.077 7 E HA -0.227 4.112 4.350 -0.019 0.000 0.193 7 E C 2.056 178.598 176.600 -0.096 0.000 0.989 7 E CA 1.045 57.425 56.400 -0.033 0.000 0.800 7 E CB -0.173 29.545 29.700 0.031 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 L N 0.863 121.903 121.223 -0.304 0.000 2.056 8 L HA -0.047 4.282 4.340 -0.019 0.000 0.207 8 L C 2.316 178.705 176.870 -0.801 0.000 1.078 8 L CA 2.022 56.363 54.840 -0.831 0.000 0.749 8 L CB -0.636 40.698 42.059 -1.208 0.000 0.901 8 L HN 0.199 nan 8.230 nan 0.000 0.433 9 A N -0.460 122.098 122.820 -0.437 0.000 1.908 9 A HA -0.179 4.130 4.320 -0.019 0.000 0.218 9 A C 2.442 179.993 177.584 -0.055 0.000 1.181 9 A CA 1.980 53.924 52.037 -0.154 0.000 0.627 9 A CB -1.163 17.824 19.000 -0.021 0.000 0.818 9 A HN 0.566 nan 8.150 nan 0.000 0.445 10 A N -0.335 122.440 122.820 -0.075 0.000 1.898 10 A HA 0.216 4.525 4.320 -0.019 0.000 0.216 10 A C 2.509 180.097 177.584 0.007 0.000 1.181 10 A CA 1.964 53.993 52.037 -0.014 0.000 0.620 10 A CB -0.995 17.998 19.000 -0.012 0.000 0.819 10 A HN 1.061 nan 8.150 nan 0.000 0.442 11 A N -0.991 121.801 122.820 -0.046 0.000 1.902 11 A HA -0.033 4.276 4.320 -0.019 0.000 0.217 11 A C 2.102 179.816 177.584 0.217 0.000 1.181 11 A CA 1.304 53.373 52.037 0.054 0.000 0.623 11 A CB -0.790 18.161 19.000 -0.083 0.000 0.818 11 A HN 0.563 nan 8.150 nan 0.000 0.443 12 F N -0.245 119.660 119.950 -0.075 0.000 2.134 12 F HA -0.187 4.331 4.527 -0.016 0.000 0.299 12 F C 2.524 178.282 175.800 -0.070 0.000 1.097 12 F CA 1.460 59.393 58.000 -0.111 0.000 1.264 12 F CB -0.058 38.863 39.000 -0.132 0.000 1.001 12 F HN 0.222 nan 8.300 nan 0.000 0.479 13 K N 1.003 121.505 120.400 0.170 0.000 2.026 13 K HA -0.237 4.072 4.320 -0.019 0.000 0.208 13 K C 2.256 178.881 176.600 0.042 0.000 1.048 13 K CA 1.379 57.717 56.287 0.084 0.000 0.929 13 K CB -0.227 32.317 32.500 0.074 0.000 0.713 13 K HN 0.086 nan 8.250 nan 0.000 0.439 14 R N -0.212 120.311 120.500 0.038 0.000 2.120 14 R HA -0.147 4.182 4.340 -0.019 0.000 0.234 14 R C 1.106 177.329 176.300 -0.127 0.000 1.123 14 R CA 1.752 57.822 56.100 -0.049 0.000 0.975 14 R CB -0.214 30.040 30.300 -0.077 0.000 0.866 14 R HN 0.366 nan 8.270 nan 0.000 0.446 15 H N -1.056 117.993 119.070 -0.034 0.000 2.543 15 H HA 0.201 4.745 4.556 -0.020 0.000 0.269 15 H C 0.734 175.976 175.328 -0.144 0.000 1.005 15 H CA 0.809 56.809 56.048 -0.081 0.000 1.146 15 H CB 0.628 30.341 29.762 -0.082 0.000 1.353 15 H HN 0.580 nan 8.280 nan 0.000 0.595 16 G N 0.479 109.255 108.800 -0.040 0.000 2.160 16 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.244 16 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.244 16 G C 0.853 175.669 174.900 -0.140 0.000 1.022 16 G CA 0.429 45.493 45.100 -0.060 0.000 0.741 16 G HN 0.458 nan 8.290 nan 0.000 0.508 17 L N -0.418 120.650 121.223 -0.259 0.000 2.375 17 L HA 0.152 4.481 4.340 -0.019 0.000 0.215 17 L C 1.340 178.076 176.870 -0.224 0.000 1.108 17 L CA 0.282 54.785 54.840 -0.561 0.000 0.830 17 L CB -0.023 41.363 42.059 -1.122 0.000 0.959 17 L HN 0.284 nan 8.230 nan 0.000 0.457 18 D N 1.222 121.616 120.400 -0.011 0.000 2.412 18 D HA -0.063 4.566 4.640 -0.019 0.000 0.257 18 D C 0.426 176.835 176.300 0.181 0.000 1.217 18 D CA 0.564 54.648 54.000 0.140 0.000 0.897 18 D CB 0.077 40.947 40.800 0.118 0.000 1.132 18 D HN 0.117 nan 8.370 nan 0.000 0.493 19 N N 1.633 120.501 118.700 0.279 0.000 2.753 19 N HA -0.312 4.417 4.740 -0.019 0.000 0.251 19 N C -0.834 174.815 175.510 0.231 0.000 1.097 19 N CA 0.456 53.646 53.050 0.234 0.000 0.786 19 N CB -1.688 36.875 38.487 0.126 0.000 1.137 19 N HN 0.498 nan 8.380 nan 0.000 0.566 20 Y N 1.837 122.256 120.300 0.197 0.000 2.544 20 Y HA 0.090 4.630 4.550 -0.017 0.000 0.330 20 Y C 0.997 177.064 175.900 0.278 0.000 1.136 20 Y CA 0.126 58.310 58.100 0.141 0.000 1.417 20 Y CB 0.400 38.850 38.460 -0.016 0.000 1.229 20 Y HN 0.063 nan 8.280 nan 0.000 0.532 21 R N 3.963 124.274 120.500 -0.316 0.000 3.758 21 R HA -0.203 4.126 4.340 -0.019 0.000 0.299 21 R C 0.990 177.271 176.300 -0.031 0.000 1.182 21 R CA 0.982 57.001 56.100 -0.135 0.000 0.809 21 R CB -2.207 28.116 30.300 0.038 0.000 1.249 21 R HN 1.490 nan 8.270 nan 0.000 0.497 22 G N -1.515 107.258 108.800 -0.044 0.000 2.162 22 G HA2 -0.377 3.572 3.960 -0.019 0.000 0.260 22 G HA3 -0.377 3.572 3.960 -0.019 0.000 0.260 22 G C -0.219 174.565 174.900 -0.192 0.000 0.976 22 G CA 0.560 45.577 45.100 -0.138 0.000 0.655 22 G HN 0.390 nan 8.290 nan 0.000 0.533 23 Y N 2.213 122.571 120.300 0.096 0.000 2.385 23 Y HA 0.527 5.066 4.550 -0.018 0.000 0.341 23 Y C 1.235 177.262 175.900 0.210 0.000 0.965 23 Y CA -0.260 57.865 58.100 0.043 0.000 1.180 23 Y CB 1.154 39.462 38.460 -0.254 0.000 1.139 23 Y HN 0.381 nan 8.280 nan 0.000 0.502 24 S N 2.292 118.149 115.700 0.262 0.000 2.580 24 S HA -0.041 4.418 4.470 -0.019 0.000 0.266 24 S C 1.172 176.008 174.600 0.393 0.000 1.354 24 S CA -0.670 57.697 58.200 0.279 0.000 1.008 24 S CB 0.683 64.003 63.200 0.200 0.000 0.898 24 S HN 0.748 nan 8.310 nan 0.000 0.555 25 L N 2.607 124.058 121.223 0.380 0.000 2.081 25 L HA 0.066 4.395 4.340 -0.019 0.000 0.212 25 L C 2.522 179.647 176.870 0.424 0.000 1.080 25 L CA 2.427 57.533 54.840 0.443 0.000 0.754 25 L CB -1.558 40.682 42.059 0.301 0.000 0.893 25 L HN 1.024 nan 8.230 nan 0.000 0.433 26 G N -1.051 107.952 108.800 0.338 0.000 2.450 26 G HA2 -0.308 3.641 3.960 -0.019 0.000 0.220 26 G HA3 -0.308 3.641 3.960 -0.019 0.000 0.220 26 G C 1.504 176.591 174.900 0.311 0.000 1.130 26 G CA 0.816 46.133 45.100 0.362 0.000 0.760 26 G HN 0.466 nan 8.290 nan 0.000 0.557 27 N N 0.257 119.095 118.700 0.231 0.000 2.084 27 N HA -0.120 4.609 4.740 -0.019 0.000 0.190 27 N C 2.015 177.456 175.510 -0.115 0.000 1.030 27 N CA 1.359 54.474 53.050 0.109 0.000 0.849 27 N CB -0.296 38.166 38.487 -0.042 0.000 1.012 27 N HN 0.583 nan 8.380 nan 0.000 0.423 28 W N 1.235 122.541 121.300 0.010 0.000 2.381 28 W HA -0.030 4.619 4.660 -0.019 0.000 0.301 28 W C 2.388 179.024 176.519 0.195 0.000 1.205 28 W CA 0.068 57.359 57.345 -0.090 0.000 1.285 28 W CB -0.865 28.413 29.460 -0.303 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.329 119.872 119.914 0.478 0.000 2.358 29 V HA -0.326 3.782 4.120 -0.019 0.000 0.246 29 V C 2.207 178.248 176.094 -0.088 0.000 1.047 29 V CA 1.746 64.237 62.300 0.319 0.000 1.035 29 V CB -1.171 30.814 31.823 0.270 0.000 0.658 29 V HN 0.444 nan 8.190 nan 0.000 0.452 30 c N 0.378 118.772 118.600 -0.343 0.000 2.429 30 c HA -0.089 4.470 4.570 -0.019 0.000 0.277 30 c C 3.083 176.962 174.090 -0.352 0.000 1.262 30 c CA 0.920 56.755 56.329 -0.824 0.000 1.733 30 c CB -1.167 41.094 42.510 -0.415 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.326 123.116 122.820 -0.050 0.000 1.902 31 A HA 0.116 4.425 4.320 -0.019 0.000 0.217 31 A C 2.475 180.038 177.584 -0.035 0.000 1.181 31 A CA 2.200 54.242 52.037 0.007 0.000 0.623 31 A CB -1.167 17.731 19.000 -0.171 0.000 0.818 31 A HN 0.834 nan 8.150 nan 0.000 0.443 32 A N 0.065 122.903 122.820 0.029 0.000 1.902 32 A HA -0.167 4.141 4.320 -0.019 0.000 0.217 32 A C 2.063 179.516 177.584 -0.218 0.000 1.181 32 A CA 2.443 54.478 52.037 -0.003 0.000 0.623 32 A CB -0.452 18.642 19.000 0.158 0.000 0.818 32 A HN 0.483 nan 8.150 nan 0.000 0.443 33 K N -0.413 119.664 120.400 -0.539 0.000 2.020 33 K HA -0.146 4.163 4.320 -0.019 0.000 0.212 33 K C 1.287 177.368 176.600 -0.865 0.000 1.050 33 K CA 2.083 57.602 56.287 -1.279 0.000 0.929 33 K CB -0.723 30.738 32.500 -1.733 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.443 34 F N 1.060 120.817 119.950 -0.320 0.000 2.615 34 F HA 0.125 4.642 4.527 -0.017 0.000 0.297 34 F C 2.052 177.800 175.800 -0.085 0.000 1.124 34 F CA 0.560 58.458 58.000 -0.170 0.000 1.451 34 F CB -0.026 38.905 39.000 -0.114 0.000 1.103 34 F HN 0.114 nan 8.300 nan 0.000 0.569 35 E N -0.440 119.791 120.200 0.052 0.000 2.140 35 E HA -0.021 4.318 4.350 -0.019 0.000 0.191 35 E C 1.852 178.476 176.600 0.039 0.000 0.973 35 E CA 1.441 57.897 56.400 0.092 0.000 0.829 35 E CB -0.089 29.689 29.700 0.131 0.000 0.781 35 E HN 0.400 nan 8.360 nan 0.000 0.466 36 S N -0.855 114.822 115.700 -0.039 0.000 2.817 36 S HA 0.094 4.553 4.470 -0.019 0.000 0.262 36 S C 0.442 174.990 174.600 -0.087 0.000 1.051 36 S CA 0.199 58.378 58.200 -0.034 0.000 1.185 36 S CB 0.226 63.420 63.200 -0.010 0.000 1.152 36 S HN 0.077 nan 8.310 nan 0.000 0.653 37 N N 1.119 119.677 118.700 -0.236 0.000 2.747 37 N HA -0.216 4.513 4.740 -0.019 0.000 0.249 37 N C -0.430 174.944 175.510 -0.227 0.000 1.107 37 N CA 0.920 53.753 53.050 -0.362 0.000 0.707 37 N CB -2.379 36.009 38.487 -0.164 0.000 1.054 37 N HN 0.584 nan 8.380 nan 0.000 0.555 38 F N -3.720 116.170 119.950 -0.101 0.000 2.988 38 F HA -0.256 4.259 4.527 -0.019 0.000 0.287 38 F C 0.698 176.509 175.800 0.018 0.000 0.781 38 F CA 0.731 58.687 58.000 -0.073 0.000 1.221 38 F CB -2.143 36.835 39.000 -0.037 0.000 1.392 38 F HN 0.441 nan 8.300 nan 0.000 0.425 39 N N 0.783 119.574 118.700 0.150 0.000 2.469 39 N HA 0.305 5.034 4.740 -0.019 0.000 0.253 39 N C 1.160 176.726 175.510 0.093 0.000 0.970 39 N CA 0.524 53.643 53.050 0.115 0.000 0.940 39 N CB 1.242 39.767 38.487 0.064 0.000 1.128 39 N HN 0.192 nan 8.380 nan 0.000 0.503 40 T N 0.803 115.430 114.554 0.122 0.000 2.881 40 T HA -0.154 4.185 4.350 -0.019 0.000 0.270 40 T C 1.042 175.795 174.700 0.089 0.000 1.068 40 T CA 1.248 63.409 62.100 0.102 0.000 1.131 40 T CB -0.084 68.865 68.868 0.135 0.000 0.871 40 T HN 0.573 nan 8.240 nan 0.000 0.479 41 Q N 0.845 120.691 119.800 0.076 0.000 2.403 41 Q HA 0.424 4.753 4.340 -0.019 0.000 0.203 41 Q C 0.915 176.953 176.000 0.063 0.000 0.932 41 Q CA -0.060 55.786 55.803 0.072 0.000 0.945 41 Q CB 0.029 28.799 28.738 0.053 0.000 1.045 41 Q HN 0.711 nan 8.270 nan 0.000 0.511 42 A N 1.863 124.715 122.820 0.053 0.000 2.520 42 A HA 0.249 4.558 4.320 -0.019 0.000 0.245 42 A C 0.405 177.990 177.584 0.002 0.000 1.072 42 A CA 0.297 52.351 52.037 0.028 0.000 0.761 42 A CB 0.086 19.101 19.000 0.026 0.000 1.004 42 A HN 0.231 nan 8.150 nan 0.000 0.499 43 T N 0.442 114.966 114.554 -0.049 0.000 2.903 43 T HA 0.731 5.070 4.350 -0.019 0.000 0.299 43 T C -0.912 173.710 174.700 -0.129 0.000 1.093 43 T CA -1.095 60.902 62.100 -0.172 0.000 1.002 43 T CB 1.673 70.403 68.868 -0.229 0.000 1.127 43 T HN 0.578 nan 8.240 nan 0.000 0.488 44 N N 0.786 119.385 118.700 -0.168 0.000 2.455 44 N HA 0.325 5.054 4.740 -0.019 0.000 0.285 44 N C -1.347 174.104 175.510 -0.098 0.000 1.080 44 N CA -0.665 52.332 53.050 -0.088 0.000 0.932 44 N CB 3.255 41.723 38.487 -0.031 0.000 1.610 44 N HN 0.653 nan 8.380 nan 0.000 0.493 45 R N 1.387 121.849 120.500 -0.063 0.000 2.404 45 R HA 0.372 4.701 4.340 -0.019 0.000 0.291 45 R C -0.357 175.936 176.300 -0.012 0.000 1.025 45 R CA -0.386 55.688 56.100 -0.042 0.000 0.991 45 R CB 0.634 30.916 30.300 -0.029 0.000 1.053 45 R HN 0.470 nan 8.270 nan 0.000 0.479 46 N N 0.231 118.932 118.700 0.001 0.000 2.477 46 N HA 0.087 4.815 4.740 -0.019 0.000 0.284 46 N C 0.632 176.149 175.510 0.011 0.000 1.182 46 N CA -0.120 52.939 53.050 0.015 0.000 0.949 46 N CB 1.696 40.202 38.487 0.032 0.000 1.204 46 N HN 0.713 nan 8.380 nan 0.000 0.526 47 T N -2.584 111.979 114.554 0.015 0.000 2.881 47 T HA -0.186 4.153 4.350 -0.019 0.000 0.270 47 T C 0.868 175.572 174.700 0.007 0.000 1.068 47 T CA 1.180 63.286 62.100 0.011 0.000 1.131 47 T CB -0.267 68.610 68.868 0.013 0.000 0.871 47 T HN 0.606 nan 8.240 nan 0.000 0.479 48 D N 1.215 121.620 120.400 0.008 0.000 2.352 48 D HA 0.194 4.823 4.640 -0.019 0.000 0.232 48 D C 1.665 177.955 176.300 -0.017 0.000 1.055 48 D CA 0.601 54.598 54.000 -0.004 0.000 0.891 48 D CB -0.848 39.951 40.800 -0.002 0.000 0.897 48 D HN 0.623 nan 8.370 nan 0.000 0.529 49 G N 0.094 108.889 108.800 -0.009 0.000 2.225 49 G HA2 -0.317 3.632 3.960 -0.019 0.000 0.254 49 G HA3 -0.317 3.632 3.960 -0.019 0.000 0.254 49 G C 0.511 175.407 174.900 -0.007 0.000 0.988 49 G CA 0.567 45.661 45.100 -0.011 0.000 0.625 49 G HN 0.849 nan 8.290 nan 0.000 0.527 50 S N -0.424 115.270 115.700 -0.010 0.000 2.634 50 S HA 0.742 5.201 4.470 -0.019 0.000 0.261 50 S C 0.022 174.640 174.600 0.030 0.000 1.271 50 S CA 0.773 58.977 58.200 0.007 0.000 0.985 50 S CB 1.976 65.168 63.200 -0.014 0.000 0.968 50 S HN 0.762 nan 8.310 nan 0.000 0.568 51 T N 1.134 115.730 114.554 0.070 0.000 2.909 51 T HA 0.488 4.827 4.350 -0.019 0.000 0.299 51 T C -1.709 172.963 174.700 -0.047 0.000 1.073 51 T CA -0.718 61.355 62.100 -0.044 0.000 0.999 51 T CB 1.497 70.285 68.868 -0.134 0.000 1.098 51 T HN 0.626 nan 8.240 nan 0.000 0.477 52 D N 1.392 121.687 120.400 -0.175 0.000 2.193 52 D HA 0.451 5.080 4.640 -0.019 0.000 0.244 52 D C -0.983 175.162 176.300 -0.258 0.000 1.064 52 D CA -0.036 53.943 54.000 -0.034 0.000 0.845 52 D CB 1.070 41.904 40.800 0.057 0.000 1.148 52 D HN 0.399 nan 8.370 nan 0.000 0.464 53 Y N 0.365 120.752 120.300 0.145 0.000 2.409 53 Y HA 0.519 5.057 4.550 -0.020 0.000 0.343 53 Y C 1.158 177.136 175.900 0.130 0.000 0.973 53 Y CA -0.441 57.733 58.100 0.122 0.000 1.064 53 Y CB 2.098 40.626 38.460 0.113 0.000 1.207 53 Y HN 0.634 nan 8.280 nan 0.000 0.452 54 G N 1.783 110.723 108.800 0.233 0.000 2.693 54 G HA2 -0.316 3.632 3.960 -0.019 0.000 0.226 54 G HA3 -0.316 3.632 3.960 -0.019 0.000 0.226 54 G C 0.560 175.507 174.900 0.078 0.000 1.354 54 G CA 0.036 45.227 45.100 0.151 0.000 0.873 54 G HN 0.750 nan 8.290 nan 0.000 0.562 55 I N -0.944 119.608 120.570 -0.029 0.000 2.248 55 I HA -0.004 4.155 4.170 -0.019 0.000 0.248 55 I C 2.101 178.071 176.117 -0.245 0.000 1.107 55 I CA 2.131 63.312 61.300 -0.199 0.000 1.373 55 I CB -0.177 37.574 38.000 -0.415 0.000 1.055 55 I HN 0.395 nan 8.210 nan 0.000 0.418 56 F N 0.205 120.209 119.950 0.090 0.000 2.695 56 F HA 0.238 4.755 4.527 -0.016 0.000 0.303 56 F C 0.797 176.773 175.800 0.295 0.000 1.091 56 F CA -0.429 57.621 58.000 0.085 0.000 1.300 56 F CB -0.332 38.719 39.000 0.085 0.000 1.071 56 F HN -0.037 nan 8.300 nan 0.000 0.578 57 Q N 0.956 120.975 119.800 0.364 0.000 2.452 57 Q HA -0.214 4.115 4.340 -0.019 0.000 0.318 57 Q C -0.145 176.080 176.000 0.376 0.000 1.386 57 Q CA 0.558 56.551 55.803 0.318 0.000 0.872 57 Q CB -1.913 26.988 28.738 0.271 0.000 1.151 57 Q HN 0.450 nan 8.270 nan 0.000 0.417 58 I N 1.064 121.872 120.570 0.396 0.000 2.556 58 I HA 0.035 4.194 4.170 -0.019 0.000 0.284 58 I C 1.342 177.711 176.117 0.419 0.000 1.114 58 I CA 0.077 61.592 61.300 0.358 0.000 1.418 58 I CB 0.450 38.635 38.000 0.308 0.000 1.394 58 I HN 0.153 nan 8.210 nan 0.000 0.552 59 N N 4.022 123.000 118.700 0.462 0.000 2.520 59 N HA -0.005 4.724 4.740 -0.019 0.000 0.273 59 N C 1.019 176.766 175.510 0.395 0.000 1.155 59 N CA -0.063 53.245 53.050 0.430 0.000 0.967 59 N CB 1.228 39.971 38.487 0.426 0.000 1.092 59 N HN 0.713 nan 8.380 nan 0.000 0.457 60 S N 3.394 119.268 115.700 0.290 0.000 2.515 60 S HA -0.081 4.378 4.470 -0.019 0.000 0.231 60 S C 1.716 176.294 174.600 -0.037 0.000 0.987 60 S CA 0.314 58.614 58.200 0.168 0.000 0.936 60 S CB 0.017 63.356 63.200 0.231 0.000 0.766 60 S HN 0.701 nan 8.310 nan 0.000 0.528 61 R N -0.257 120.140 120.500 -0.171 0.000 2.115 61 R HA 0.002 4.331 4.340 -0.019 0.000 0.226 61 R C 1.063 176.868 176.300 -0.825 0.000 1.100 61 R CA 1.648 57.398 56.100 -0.584 0.000 0.980 61 R CB -0.072 29.722 30.300 -0.843 0.000 0.875 61 R HN 0.646 nan 8.270 nan 0.000 0.445 62 W N -2.792 118.343 121.300 -0.275 0.000 3.097 62 W HA 0.266 4.915 4.660 -0.019 0.000 0.245 62 W C 1.168 177.238 176.519 -0.749 0.000 1.120 62 W CA -0.826 56.138 57.345 -0.634 0.000 1.468 62 W CB -0.248 28.572 29.460 -1.066 0.000 0.851 62 W HN -0.020 nan 8.180 nan 0.000 0.692 63 W N 0.542 121.971 121.300 0.216 0.000 2.683 63 W HA 0.248 4.897 4.660 -0.018 0.000 0.267 63 W C 0.900 177.461 176.519 0.070 0.000 1.243 63 W CA 0.301 57.725 57.345 0.132 0.000 1.380 63 W CB -0.278 29.259 29.460 0.128 0.000 1.063 63 W HN -0.284 nan 8.180 nan 0.000 0.599 64 c N -0.651 118.069 118.600 0.201 0.000 3.080 64 c HA 0.666 5.225 4.570 -0.019 0.000 0.307 64 c C -0.618 173.471 174.090 -0.001 0.000 1.311 64 c CA -1.365 55.013 56.329 0.082 0.000 1.533 64 c CB 0.995 43.530 42.510 0.042 0.000 1.970 64 c HN 0.169 nan 8.230 nan 0.000 0.467 65 N N 0.846 119.523 118.700 -0.039 0.000 2.425 65 N HA 0.454 5.183 4.740 -0.019 0.000 0.268 65 N C 0.039 175.495 175.510 -0.090 0.000 0.991 65 N CA -0.106 52.912 53.050 -0.054 0.000 0.931 65 N CB 1.033 39.497 38.487 -0.039 0.000 1.130 65 N HN 0.849 nan 8.380 nan 0.000 0.493 66 D N 2.229 122.587 120.400 -0.071 0.000 2.431 66 D HA 0.191 4.819 4.640 -0.019 0.000 0.213 66 D C 1.061 177.351 176.300 -0.016 0.000 1.130 66 D CA 0.125 54.084 54.000 -0.067 0.000 0.834 66 D CB -0.398 40.392 40.800 -0.015 0.000 0.985 66 D HN 0.697 nan 8.370 nan 0.000 0.504 67 G N 2.089 110.877 108.800 -0.021 0.000 2.175 67 G HA2 -0.387 3.562 3.960 -0.019 0.000 0.265 67 G HA3 -0.387 3.562 3.960 -0.019 0.000 0.265 67 G C 0.833 175.730 174.900 -0.004 0.000 0.979 67 G CA 0.604 45.696 45.100 -0.013 0.000 0.663 67 G HN 0.676 nan 8.290 nan 0.000 0.533 68 R N -1.291 119.211 120.500 0.004 0.000 2.563 68 R HA 0.387 4.716 4.340 -0.019 0.000 0.443 68 R C -0.445 175.853 176.300 -0.004 0.000 0.956 68 R CA 0.225 56.328 56.100 0.006 0.000 1.141 68 R CB 0.026 30.341 30.300 0.025 0.000 1.553 68 R HN 0.159 nan 8.270 nan 0.000 0.577 69 T N 2.770 117.311 114.554 -0.023 0.000 2.977 69 T HA 0.363 4.702 4.350 -0.019 0.000 0.346 69 T C -2.653 171.997 174.700 -0.082 0.000 1.140 69 T CA -1.486 60.583 62.100 -0.052 0.000 1.040 69 T CB 1.817 70.650 68.868 -0.058 0.000 1.046 69 T HN -0.003 nan 8.240 nan 0.000 0.494 70 P HA 0.294 nan 4.420 nan 0.000 0.263 70 P C 1.059 178.285 177.300 -0.124 0.000 1.195 70 P CA 0.826 63.876 63.100 -0.083 0.000 0.762 70 P CB 0.336 31.997 31.700 -0.066 0.000 0.799 71 G N 1.961 110.689 108.800 -0.120 0.000 2.136 71 G HA2 -0.258 3.691 3.960 -0.019 0.000 0.242 71 G HA3 -0.258 3.691 3.960 -0.019 0.000 0.242 71 G C 0.461 175.228 174.900 -0.222 0.000 0.989 71 G CA 0.132 45.139 45.100 -0.154 0.000 0.682 71 G HN 0.757 nan 8.290 nan 0.000 0.522 72 S N -0.661 114.919 115.700 -0.199 0.000 2.560 72 S HA 0.384 4.843 4.470 -0.019 0.000 0.284 72 S C 1.747 176.240 174.600 -0.178 0.000 1.327 72 S CA 0.382 58.442 58.200 -0.233 0.000 1.055 72 S CB 0.526 63.636 63.200 -0.151 0.000 0.868 72 S HN 0.449 nan 8.310 nan 0.000 0.506 73 R N 2.426 122.811 120.500 -0.192 0.000 2.254 73 R HA 0.094 4.423 4.340 -0.019 0.000 0.195 73 R C 0.406 176.661 176.300 -0.074 0.000 0.957 73 R CA 0.231 56.267 56.100 -0.106 0.000 1.024 73 R CB -0.351 29.915 30.300 -0.057 0.000 0.952 73 R HN 0.799 nan 8.270 nan 0.000 0.484 74 N N 1.506 120.164 118.700 -0.070 0.000 2.699 74 N HA -0.187 4.542 4.740 -0.019 0.000 0.256 74 N C 0.402 175.926 175.510 0.024 0.000 0.993 74 N CA 0.231 53.275 53.050 -0.009 0.000 0.759 74 N CB -1.043 37.439 38.487 -0.008 0.000 0.906 74 N HN 0.289 nan 8.380 nan 0.000 0.541 75 L N -1.497 119.730 121.223 0.006 0.000 2.191 75 L HA -0.188 4.141 4.340 -0.019 0.000 0.212 75 L C 1.966 178.958 176.870 0.204 0.000 1.103 75 L CA 1.276 56.154 54.840 0.063 0.000 0.769 75 L CB -0.241 41.759 42.059 -0.097 0.000 0.908 75 L HN 0.471 nan 8.230 nan 0.000 0.438 76 c N -0.235 118.525 118.600 0.267 0.000 2.697 76 c HA 0.129 4.687 4.570 -0.019 0.000 0.267 76 c C 0.935 175.098 174.090 0.121 0.000 1.278 76 c CA -0.756 55.703 56.329 0.218 0.000 1.708 76 c CB -1.495 41.160 42.510 0.241 0.000 1.860 76 c HN 0.571 nan 8.230 nan 0.000 0.589 77 N N 1.903 120.659 118.700 0.093 0.000 2.688 77 N HA -0.190 4.539 4.740 -0.019 0.000 0.258 77 N C -0.660 174.875 175.510 0.042 0.000 1.016 77 N CA 1.473 54.554 53.050 0.053 0.000 0.747 77 N CB -1.191 37.323 38.487 0.044 0.000 0.895 77 N HN 0.752 nan 8.380 nan 0.000 0.543 78 I N -4.142 116.451 120.570 0.039 0.000 2.918 78 I HA 0.605 4.764 4.170 -0.019 0.000 0.301 78 I C -2.833 173.279 176.117 -0.009 0.000 1.312 78 I CA -2.209 59.102 61.300 0.019 0.000 1.007 78 I CB 2.837 40.855 38.000 0.031 0.000 1.281 78 I HN -0.272 nan 8.210 nan 0.000 0.440 79 P HA 0.171 nan 4.420 nan 0.000 0.279 79 P C 0.448 177.670 177.300 -0.129 0.000 1.239 79 P CA -0.231 62.826 63.100 -0.072 0.000 0.789 79 P CB 1.486 33.154 31.700 -0.054 0.000 0.933 80 c N 1.700 120.143 118.600 -0.263 0.000 2.410 80 c HA -0.138 4.421 4.570 -0.019 0.000 0.281 80 c C 2.948 176.795 174.090 -0.405 0.000 1.318 80 c CA 1.837 57.853 56.329 -0.522 0.000 1.776 80 c CB -1.934 39.807 42.510 -1.282 0.000 1.942 80 c HN 0.710 nan 8.230 nan 0.000 0.508 81 S N 1.924 117.480 115.700 -0.239 0.000 2.419 81 S HA -0.119 4.340 4.470 -0.019 0.000 0.235 81 S C 1.935 176.525 174.600 -0.017 0.000 1.019 81 S CA 1.308 59.464 58.200 -0.074 0.000 0.982 81 S CB -0.526 62.655 63.200 -0.031 0.000 0.789 81 S HN 0.665 nan 8.310 nan 0.000 0.490 82 A N 1.878 124.681 122.820 -0.029 0.000 2.019 82 A HA 0.169 4.478 4.320 -0.019 0.000 0.219 82 A C 2.127 179.728 177.584 0.029 0.000 1.164 82 A CA 1.147 53.187 52.037 0.004 0.000 0.644 82 A CB -0.772 18.230 19.000 0.002 0.000 0.805 82 A HN 0.591 nan 8.150 nan 0.000 0.449 83 L N -0.808 120.437 121.223 0.036 0.000 2.610 83 L HA 0.065 4.394 4.340 -0.019 0.000 0.232 83 L C 1.317 178.254 176.870 0.112 0.000 1.149 83 L CA 0.201 55.094 54.840 0.088 0.000 0.872 83 L CB -0.210 41.931 42.059 0.136 0.000 0.992 83 L HN 0.351 nan 8.230 nan 0.000 0.447 84 L N -1.762 119.523 121.223 0.102 0.000 2.693 84 L HA 0.165 4.494 4.340 -0.019 0.000 0.235 84 L C 1.237 178.155 176.870 0.080 0.000 1.127 84 L CA -0.154 54.752 54.840 0.110 0.000 0.914 84 L CB 0.286 42.424 42.059 0.132 0.000 1.193 84 L HN 0.053 nan 8.230 nan 0.000 0.502 85 S N 0.094 115.834 115.700 0.066 0.000 2.579 85 S HA 0.013 4.471 4.470 -0.019 0.000 0.275 85 S C 1.515 176.157 174.600 0.071 0.000 1.345 85 S CA 0.118 58.351 58.200 0.055 0.000 1.031 85 S CB 1.091 64.318 63.200 0.045 0.000 0.892 85 S HN 0.398 nan 8.310 nan 0.000 0.529 86 S N 1.879 117.612 115.700 0.054 0.000 2.481 86 S HA -0.029 4.430 4.470 -0.019 0.000 0.231 86 S C 0.453 175.122 174.600 0.115 0.000 0.996 86 S CA 0.303 58.538 58.200 0.058 0.000 0.942 86 S CB -0.222 62.964 63.200 -0.023 0.000 0.768 86 S HN 0.781 nan 8.310 nan 0.000 0.520 87 D N 1.994 122.447 120.400 0.087 0.000 2.347 87 D HA 0.180 4.809 4.640 -0.019 0.000 0.235 87 D C 1.121 177.457 176.300 0.060 0.000 1.149 87 D CA -0.521 53.534 54.000 0.091 0.000 0.850 87 D CB 0.933 41.774 40.800 0.068 0.000 1.061 87 D HN 0.456 nan 8.370 nan 0.000 0.487 88 I N 1.094 121.676 120.570 0.019 0.000 3.444 88 I HA -0.066 4.093 4.170 -0.019 0.000 0.287 88 I C 1.362 177.366 176.117 -0.188 0.000 1.302 88 I CA -0.057 61.182 61.300 -0.101 0.000 1.368 88 I CB -0.235 37.639 38.000 -0.212 0.000 1.048 88 I HN 0.101 nan 8.210 nan 0.000 0.487 89 T N 2.087 116.547 114.554 -0.158 0.000 2.620 89 T HA -0.296 4.043 4.350 -0.019 0.000 0.267 89 T C 2.151 176.821 174.700 -0.049 0.000 1.044 89 T CA 2.324 64.365 62.100 -0.098 0.000 1.161 89 T CB -0.442 68.477 68.868 0.085 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.438 90 A N 1.080 123.895 122.820 -0.008 0.000 1.877 90 A HA -0.102 4.207 4.320 -0.019 0.000 0.216 90 A C 2.665 180.263 177.584 0.022 0.000 1.186 90 A CA 2.079 54.123 52.037 0.013 0.000 0.620 90 A CB -1.015 18.002 19.000 0.029 0.000 0.822 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 S N -0.543 115.179 115.700 0.038 0.000 2.359 91 S HA -0.152 4.307 4.470 -0.019 0.000 0.224 91 S C 1.934 176.611 174.600 0.128 0.000 1.035 91 S CA 1.561 59.834 58.200 0.122 0.000 1.018 91 S CB -0.480 62.784 63.200 0.107 0.000 0.876 91 S HN 0.357 nan 8.310 nan 0.000 0.448 92 V N 2.429 122.343 119.914 0.000 0.000 2.295 92 V HA -0.218 3.890 4.120 -0.019 0.000 0.246 92 V C 1.852 177.818 176.094 -0.215 0.000 1.049 92 V CA 1.844 64.059 62.300 -0.143 0.000 1.024 92 V CB -0.972 30.688 31.823 -0.272 0.000 0.648 92 V HN 0.514 nan 8.190 nan 0.000 0.447 93 N N -0.926 117.695 118.700 -0.131 0.000 2.166 93 N HA -0.216 4.513 4.740 -0.019 0.000 0.186 93 N C 1.895 177.339 175.510 -0.110 0.000 1.019 93 N CA 1.494 54.472 53.050 -0.121 0.000 0.856 93 N CB -0.288 38.170 38.487 -0.047 0.000 0.993 93 N HN 0.503 nan 8.380 nan 0.000 0.426 94 c N 0.813 119.374 118.600 -0.064 0.000 2.466 94 c HA 0.123 4.682 4.570 -0.019 0.000 0.278 94 c C 2.900 176.878 174.090 -0.186 0.000 1.288 94 c CA 0.800 57.092 56.329 -0.061 0.000 1.722 94 c CB -1.123 41.402 42.510 0.025 0.000 2.017 94 c HN 0.477 nan 8.230 nan 0.000 0.488 95 A N 0.303 123.022 122.820 -0.169 0.000 1.940 95 A HA -0.205 4.104 4.320 -0.019 0.000 0.219 95 A C 2.192 179.660 177.584 -0.194 0.000 1.176 95 A CA 1.870 53.795 52.037 -0.187 0.000 0.631 95 A CB -0.591 18.081 19.000 -0.547 0.000 0.814 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.159 120.041 120.400 -0.333 0.000 2.057 96 K HA -0.147 4.162 4.320 -0.019 0.000 0.207 96 K C 2.031 178.593 176.600 -0.063 0.000 1.049 96 K CA 1.634 57.709 56.287 -0.355 0.000 0.931 96 K CB -0.151 31.980 32.500 -0.615 0.000 0.714 96 K HN 0.462 nan 8.250 nan 0.000 0.440 97 K N 0.577 120.911 120.400 -0.110 0.000 2.057 97 K HA -0.068 4.240 4.320 -0.019 0.000 0.206 97 K C 2.153 178.648 176.600 -0.174 0.000 1.050 97 K CA 1.088 57.346 56.287 -0.047 0.000 0.935 97 K CB -0.140 32.374 32.500 0.024 0.000 0.715 97 K HN 0.129 nan 8.250 nan 0.000 0.439 98 I N 0.753 121.017 120.570 -0.510 0.000 2.179 98 I HA -0.253 3.906 4.170 -0.019 0.000 0.242 98 I C 2.422 178.311 176.117 -0.381 0.000 1.088 98 I CA 0.957 61.773 61.300 -0.807 0.000 1.357 98 I CB -0.319 36.949 38.000 -1.221 0.000 1.051 98 I HN -0.041 nan 8.210 nan 0.000 0.409 99 V N -0.011 119.806 119.914 -0.161 0.000 2.759 99 V HA -0.210 3.899 4.120 -0.019 0.000 0.256 99 V C 2.196 178.315 176.094 0.041 0.000 1.080 99 V CA 2.116 64.401 62.300 -0.025 0.000 1.101 99 V CB -0.094 31.846 31.823 0.195 0.000 0.698 99 V HN 0.379 nan 8.190 nan 0.000 0.477 100 S N -0.548 115.196 115.700 0.074 0.000 2.562 100 S HA -0.070 4.389 4.470 -0.019 0.000 0.221 100 S C 1.415 176.039 174.600 0.040 0.000 0.975 100 S CA 0.813 59.060 58.200 0.078 0.000 0.918 100 S CB -0.204 63.066 63.200 0.116 0.000 0.772 100 S HN 0.767 nan 8.310 nan 0.000 0.531 101 D N 0.922 121.331 120.400 0.016 0.000 2.309 101 D HA 0.024 4.652 4.640 -0.019 0.000 0.212 101 D C 1.490 177.792 176.300 0.002 0.000 0.968 101 D CA 1.292 55.312 54.000 0.034 0.000 0.882 101 D CB -0.122 40.720 40.800 0.070 0.000 0.918 101 D HN 0.457 nan 8.370 nan 0.000 0.503 102 G N -0.523 108.274 108.800 -0.006 0.000 2.428 102 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.199 102 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.199 102 G C 1.036 175.931 174.900 -0.009 0.000 1.005 102 G CA 0.094 45.190 45.100 -0.007 0.000 0.671 102 G HN 0.237 nan 8.290 nan 0.000 0.485 103 N N 1.224 119.905 118.700 -0.031 0.000 2.236 103 N HA 0.451 5.180 4.740 -0.019 0.000 0.196 103 N C 1.526 177.022 175.510 -0.022 0.000 1.114 103 N CA 1.893 54.928 53.050 -0.025 0.000 0.859 103 N CB 0.570 39.023 38.487 -0.056 0.000 0.982 103 N HN 1.332 nan 8.380 nan 0.000 0.493 104 G N 1.295 110.077 108.800 -0.030 0.000 2.582 104 G HA2 -0.367 3.581 3.960 -0.019 0.000 0.288 104 G HA3 -0.367 3.581 3.960 -0.019 0.000 0.288 104 G C 0.815 175.530 174.900 -0.309 0.000 1.247 104 G CA 0.368 45.438 45.100 -0.051 0.000 0.972 104 G HN 0.226 nan 8.290 nan 0.000 0.557 105 M N 1.513 120.683 119.600 -0.717 0.000 2.686 105 M HA 0.020 4.489 4.480 -0.019 0.000 0.246 105 M C 2.006 178.176 176.300 -0.217 0.000 1.096 105 M CA 0.559 55.328 55.300 -0.885 0.000 1.076 105 M CB -0.387 30.789 32.600 -2.372 0.000 1.504 105 M HN 0.474 nan 8.290 nan 0.000 0.524 106 N N 1.026 119.741 118.700 0.025 0.000 2.453 106 N HA -0.071 4.658 4.740 -0.019 0.000 0.183 106 N C 1.629 177.190 175.510 0.085 0.000 1.041 106 N CA 1.022 54.222 53.050 0.251 0.000 0.900 106 N CB -0.017 38.587 38.487 0.194 0.000 0.961 106 N HN 0.354 nan 8.380 nan 0.000 0.443 107 A N 0.316 123.064 122.820 -0.120 0.000 2.019 107 A HA -0.114 4.194 4.320 -0.019 0.000 0.219 107 A C 0.656 178.045 177.584 -0.326 0.000 1.164 107 A CA 0.617 52.453 52.037 -0.336 0.000 0.644 107 A CB -0.211 18.358 19.000 -0.718 0.000 0.805 107 A HN 0.288 nan 8.150 nan 0.000 0.449 108 W N -0.119 121.174 121.300 -0.012 0.000 2.283 108 W HA 0.361 5.010 4.660 -0.018 0.000 0.317 108 W C 1.115 177.717 176.519 0.139 0.000 1.042 108 W CA -0.868 56.511 57.345 0.057 0.000 1.348 108 W CB 1.037 30.512 29.460 0.025 0.000 1.216 108 W HN 0.047 nan 8.180 nan 0.000 0.404 109 V N 4.905 124.978 119.914 0.265 0.000 2.324 109 V HA -0.328 3.781 4.120 -0.019 0.000 0.250 109 V C 2.006 178.204 176.094 0.174 0.000 1.060 109 V CA 3.083 65.493 62.300 0.183 0.000 1.042 109 V CB -0.341 31.555 31.823 0.121 0.000 0.650 109 V HN 0.590 nan 8.190 nan 0.000 0.450 110 A N -1.546 121.403 122.820 0.215 0.000 2.015 110 A HA -0.216 4.092 4.320 -0.019 0.000 0.219 110 A C 1.887 179.562 177.584 0.151 0.000 1.163 110 A CA 1.608 53.736 52.037 0.150 0.000 0.646 110 A CB -0.909 18.206 19.000 0.193 0.000 0.806 110 A HN 0.875 nan 8.150 nan 0.000 0.448 111 W N 0.579 121.935 121.300 0.092 0.000 2.379 111 W HA -0.110 4.538 4.660 -0.020 0.000 0.307 111 W C 2.360 178.897 176.519 0.030 0.000 1.200 111 W CA 1.804 59.172 57.345 0.038 0.000 1.297 111 W CB -0.256 29.203 29.460 -0.003 0.000 1.140 111 W HN 0.263 nan 8.180 nan 0.000 0.507 112 R N 0.197 120.754 120.500 0.095 0.000 2.083 112 R HA -0.200 4.129 4.340 -0.019 0.000 0.237 112 R C 1.825 177.996 176.300 -0.215 0.000 1.137 112 R CA 2.038 58.072 56.100 -0.110 0.000 0.951 112 R CB -0.567 29.800 30.300 0.111 0.000 0.851 112 R HN 0.176 nan 8.270 nan 0.000 0.434 113 N N -0.116 118.511 118.700 -0.122 0.000 2.416 113 N HA -0.041 4.688 4.740 -0.019 0.000 0.177 113 N C 0.872 176.258 175.510 -0.206 0.000 1.036 113 N CA 0.914 53.880 53.050 -0.139 0.000 0.901 113 N CB 0.266 38.702 38.487 -0.086 0.000 0.976 113 N HN 0.310 nan 8.380 nan 0.000 0.444 114 R N -1.621 118.726 120.500 -0.254 0.000 2.521 114 R HA 0.339 4.667 4.340 -0.019 0.000 0.289 114 R C 0.827 176.997 176.300 -0.217 0.000 0.936 114 R CA 0.001 55.904 56.100 -0.329 0.000 1.089 114 R CB 0.471 30.383 30.300 -0.646 0.000 1.348 114 R HN 0.109 nan 8.270 nan 0.000 0.536 115 c N 0.464 118.884 118.600 -0.300 0.000 2.553 115 c HA 0.190 4.749 4.570 -0.019 0.000 0.447 115 c C 0.977 174.792 174.090 -0.458 0.000 1.351 115 c CA -0.438 55.734 56.329 -0.263 0.000 2.354 115 c CB 0.155 42.506 42.510 -0.264 0.000 2.905 115 c HN 0.263 nan 8.230 nan 0.000 0.554 116 K N 1.378 121.196 120.400 -0.969 0.000 2.473 116 K HA 0.268 4.577 4.320 -0.019 0.000 0.277 116 K C 1.132 177.524 176.600 -0.347 0.000 1.052 116 K CA 1.287 57.041 56.287 -0.888 0.000 1.114 116 K CB -0.260 31.587 32.500 -1.089 0.000 0.869 116 K HN 0.689 nan 8.250 nan 0.000 0.481 117 G N 2.578 111.274 108.800 -0.172 0.000 2.148 117 G HA2 -0.297 3.652 3.960 -0.019 0.000 0.254 117 G HA3 -0.297 3.652 3.960 -0.019 0.000 0.254 117 G C 0.150 175.027 174.900 -0.038 0.000 0.981 117 G CA 0.750 45.807 45.100 -0.073 0.000 0.670 117 G HN 0.826 nan 8.290 nan 0.000 0.528 118 T N -2.725 111.816 114.554 -0.022 0.000 2.937 118 T HA 0.555 4.894 4.350 -0.019 0.000 0.283 118 T C -0.084 174.663 174.700 0.078 0.000 1.012 118 T CA 0.150 62.267 62.100 0.029 0.000 0.997 118 T CB 2.054 70.956 68.868 0.056 0.000 1.136 118 T HN 0.082 nan 8.240 nan 0.000 0.551 119 D N 1.224 121.671 120.400 0.079 0.000 2.545 119 D HA 0.116 4.745 4.640 -0.019 0.000 0.227 119 D C 1.560 177.946 176.300 0.143 0.000 1.150 119 D CA -0.324 53.725 54.000 0.082 0.000 1.046 119 D CB -0.383 40.437 40.800 0.033 0.000 1.098 119 D HN 0.529 nan 8.370 nan 0.000 0.502 120 V N 1.057 121.107 119.914 0.227 0.000 3.078 120 V HA -0.202 3.907 4.120 -0.019 0.000 0.265 120 V C 1.633 177.932 176.094 0.341 0.000 1.122 120 V CA 1.072 63.612 62.300 0.401 0.000 1.141 120 V CB -0.707 31.345 31.823 0.382 0.000 0.735 120 V HN 0.235 nan 8.190 nan 0.000 0.498 121 Q N 1.866 121.783 119.800 0.195 0.000 2.226 121 Q HA 0.096 4.425 4.340 -0.019 0.000 0.204 121 Q C 2.374 178.434 176.000 0.099 0.000 0.975 121 Q CA 1.858 57.750 55.803 0.149 0.000 0.866 121 Q CB -0.814 27.982 28.738 0.097 0.000 0.915 121 Q HN 0.743 nan 8.270 nan 0.000 0.440 122 A N -0.217 122.610 122.820 0.012 0.000 2.024 122 A HA -0.176 4.133 4.320 -0.019 0.000 0.220 122 A C 1.442 178.910 177.584 -0.192 0.000 1.164 122 A CA 1.066 53.017 52.037 -0.142 0.000 0.643 122 A CB -0.956 17.873 19.000 -0.284 0.000 0.806 122 A HN 0.589 nan 8.150 nan 0.000 0.451 123 W N 0.068 121.428 121.300 0.100 0.000 2.465 123 W HA 0.025 4.673 4.660 -0.021 0.000 0.268 123 W C 1.687 178.262 176.519 0.093 0.000 1.242 123 W CA 0.974 58.386 57.345 0.112 0.000 1.248 123 W CB -0.119 29.430 29.460 0.149 0.000 1.118 123 W HN 0.520 nan 8.180 nan 0.000 0.587 124 I N -2.341 118.375 120.570 0.243 0.000 4.081 124 I HA 0.316 4.475 4.170 -0.019 0.000 0.333 124 I C 1.028 177.201 176.117 0.093 0.000 1.413 124 I CA -0.591 60.809 61.300 0.168 0.000 1.110 124 I CB -0.334 37.770 38.000 0.175 0.000 1.082 124 I HN -0.311 nan 8.210 nan 0.000 0.402 125 R N 2.337 122.873 120.500 0.060 0.000 2.522 125 R HA 0.262 4.591 4.340 -0.019 0.000 0.284 125 R C 1.229 177.540 176.300 0.019 0.000 1.032 125 R CA 1.488 57.603 56.100 0.025 0.000 1.049 125 R CB 0.291 30.584 30.300 -0.012 0.000 0.956 125 R HN 0.601 nan 8.270 nan 0.000 0.422 126 G N 2.802 111.612 108.800 0.018 0.000 2.225 126 G HA2 -0.297 3.652 3.960 -0.019 0.000 0.254 126 G HA3 -0.297 3.652 3.960 -0.019 0.000 0.254 126 G C 0.045 174.956 174.900 0.017 0.000 0.988 126 G CA 0.117 45.225 45.100 0.013 0.000 0.625 126 G HN 0.682 nan 8.290 nan 0.000 0.527 127 c N 1.027 119.642 118.600 0.026 0.000 2.536 127 c HA 0.639 5.197 4.570 -0.019 0.000 0.396 127 c C 1.138 175.241 174.090 0.022 0.000 1.279 127 c CA -0.692 55.651 56.329 0.023 0.000 2.148 127 c CB 0.781 43.309 42.510 0.030 0.000 2.584 127 c HN 0.560 nan 8.230 nan 0.000 0.579 128 R N 2.619 123.128 120.500 0.014 0.000 2.210 128 R HA 0.591 4.920 4.340 -0.019 0.000 0.338 128 R C -0.876 175.434 176.300 0.017 0.000 1.062 128 R CA 0.015 56.124 56.100 0.014 0.000 0.902 128 R CB 0.011 30.316 30.300 0.009 0.000 1.050 128 R HN 0.732 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 129 L CA 0.000 54.857 54.840 0.028 0.000 0.813 129 L CB 0.000 42.085 42.059 0.043 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502