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 2z76_1_A DATA FIRST_RESID 6 DATA SEQUENCE QSPALIASQS SWRCVQAHDR EGWLALMADD VVIEDPIGKS VTNPDGSGIK DATA SEQUENCE GKEAVGAFFD THIAANRLTV TCEETFPSSS PDEIAHILVL HSEFDGGFTS DATA SEQUENCE EVRGVFTYRV NKAGLITNMR GYWNLDMMTF G 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 6 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 6 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 7 S N 0.431 116.122 115.700 -0.015 0.000 2.593 7 S HA 0.292 4.757 4.470 -0.008 0.000 0.269 7 S C -1.936 172.651 174.600 -0.022 0.000 1.334 7 S CA -0.804 57.389 58.200 -0.012 0.000 1.015 7 S CB 0.726 63.923 63.200 -0.004 0.000 0.912 7 S HN 0.376 nan 8.310 nan 0.000 0.541 8 P HA -0.099 nan 4.420 nan 0.000 0.216 8 P C 1.538 178.821 177.300 -0.028 0.000 1.150 8 P CA 2.016 65.104 63.100 -0.020 0.000 0.843 8 P CB -0.241 31.455 31.700 -0.008 0.000 0.787 9 A N -0.933 121.879 122.820 -0.013 0.000 1.898 9 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 9 A C 2.133 179.675 177.584 -0.069 0.000 1.181 9 A CA 1.387 53.420 52.037 -0.007 0.000 0.620 9 A CB -1.586 17.435 19.000 0.035 0.000 0.819 9 A HN 0.163 nan 8.150 nan 0.000 0.442 10 L N 0.086 121.274 121.223 -0.059 0.000 2.027 10 L HA -0.054 4.281 4.340 -0.008 0.000 0.206 10 L C 2.211 178.973 176.870 -0.181 0.000 1.074 10 L CA 1.626 56.415 54.840 -0.085 0.000 0.745 10 L CB -0.470 41.572 42.059 -0.028 0.000 0.898 10 L HN 0.430 nan 8.230 nan 0.000 0.433 11 I N -0.197 120.295 120.570 -0.130 0.000 2.163 11 I HA -0.343 3.822 4.170 -0.008 0.000 0.243 11 I C 2.591 178.592 176.117 -0.193 0.000 1.085 11 I CA 1.381 62.596 61.300 -0.142 0.000 1.347 11 I CB -0.747 37.204 38.000 -0.081 0.000 1.044 11 I HN 0.381 nan 8.210 nan 0.000 0.408 12 A N 0.804 123.524 122.820 -0.167 0.000 1.898 12 A HA -0.203 4.112 4.320 -0.008 0.000 0.216 12 A C 2.516 179.913 177.584 -0.311 0.000 1.181 12 A CA 2.157 54.102 52.037 -0.153 0.000 0.620 12 A CB -0.826 18.138 19.000 -0.061 0.000 0.819 12 A HN 0.534 nan 8.150 nan 0.000 0.442 13 S N -0.083 115.287 115.700 -0.550 0.000 2.355 13 S HA -0.258 4.207 4.470 -0.008 0.000 0.222 13 S C 1.983 175.634 174.600 -1.581 0.000 1.031 13 S CA 1.383 58.909 58.200 -1.124 0.000 0.993 13 S CB -0.694 61.613 63.200 -1.487 0.000 0.859 13 S HN 0.679 nan 8.310 nan 0.000 0.453 14 Q N 1.233 120.255 119.800 -1.296 0.000 2.096 14 Q HA -0.065 4.270 4.340 -0.008 0.000 0.204 14 Q C 2.500 178.182 176.000 -0.530 0.000 0.982 14 Q CA 1.739 56.889 55.803 -1.088 0.000 0.850 14 Q CB -0.408 28.018 28.738 -0.521 0.000 0.901 14 Q HN 0.602 nan 8.270 nan 0.000 0.422 15 S N 0.421 115.919 115.700 -0.337 0.000 2.383 15 S HA -0.146 4.319 4.470 -0.008 0.000 0.227 15 S C 2.000 176.597 174.600 -0.005 0.000 1.026 15 S CA 1.048 59.180 58.200 -0.112 0.000 0.981 15 S CB -0.239 62.926 63.200 -0.058 0.000 0.818 15 S HN 0.338 nan 8.310 nan 0.000 0.472 16 S N 0.463 116.140 115.700 -0.038 0.000 2.359 16 S HA -0.137 4.328 4.470 -0.008 0.000 0.224 16 S C 1.619 176.389 174.600 0.284 0.000 1.035 16 S CA 1.396 59.773 58.200 0.295 0.000 1.018 16 S CB -0.432 63.011 63.200 0.406 0.000 0.876 16 S HN 0.686 nan 8.310 nan 0.000 0.448 17 W N 1.875 123.228 121.300 0.089 0.000 2.338 17 W HA 0.007 4.672 4.660 0.008 0.000 0.304 17 W C 2.679 179.198 176.519 -0.000 0.000 1.212 17 W CA 0.729 58.078 57.345 0.006 0.000 1.264 17 W CB -1.509 27.922 29.460 -0.049 0.000 1.142 17 W HN 0.414 nan 8.180 nan 0.000 0.512 18 R N 0.203 120.832 120.500 0.214 0.000 2.073 18 R HA -0.167 4.168 4.340 -0.008 0.000 0.234 18 R C 2.301 178.671 176.300 0.116 0.000 1.134 18 R CA 2.496 58.675 56.100 0.133 0.000 0.952 18 R CB -0.822 29.529 30.300 0.085 0.000 0.850 18 R HN 0.051 nan 8.270 nan 0.000 0.433 19 C N 0.128 119.508 119.300 0.133 0.000 2.429 19 C HA -0.085 4.370 4.460 -0.008 0.000 0.277 19 C C 2.708 177.744 174.990 0.077 0.000 1.262 19 C CA 0.855 59.958 59.018 0.140 0.000 1.733 19 C CB -0.764 27.131 27.740 0.258 0.000 2.010 19 C HN 0.630 nan 8.230 nan 0.000 0.483 20 V N -0.440 119.436 119.914 -0.064 0.000 2.453 20 V HA -0.222 3.893 4.120 -0.008 0.000 0.247 20 V C 2.048 178.177 176.094 0.058 0.000 1.048 20 V CA 1.895 64.102 62.300 -0.156 0.000 1.049 20 V CB -1.179 30.414 31.823 -0.383 0.000 0.672 20 V HN 0.576 nan 8.190 nan 0.000 0.457 21 Q N 1.021 120.860 119.800 0.065 0.000 2.224 21 Q HA 0.097 4.432 4.340 -0.008 0.000 0.203 21 Q C 2.202 178.231 176.000 0.049 0.000 0.970 21 Q CA 1.562 57.401 55.803 0.060 0.000 0.865 21 Q CB -0.357 28.404 28.738 0.038 0.000 0.922 21 Q HN 0.772 nan 8.270 nan 0.000 0.445 22 A N -0.297 122.576 122.820 0.088 0.000 2.278 22 A HA -0.030 4.285 4.320 -0.008 0.000 0.212 22 A C -0.383 177.315 177.584 0.190 0.000 1.213 22 A CA 0.008 52.091 52.037 0.076 0.000 0.840 22 A CB -0.583 18.465 19.000 0.080 0.000 0.866 22 A HN 0.519 nan 8.150 nan 0.000 0.489 23 H N -0.740 118.412 119.070 0.137 0.000 2.741 23 H HA -0.187 4.363 4.556 -0.010 0.000 0.305 23 H C -0.514 175.020 175.328 0.344 0.000 1.169 23 H CA 0.432 56.665 56.048 0.308 0.000 1.144 23 H CB -0.751 29.125 29.762 0.190 0.000 1.397 23 H HN 0.580 nan 8.280 nan 0.000 0.409 24 D N 0.604 121.191 120.400 0.311 0.000 2.500 24 D HA 0.096 4.731 4.640 -0.008 0.000 0.219 24 D C 1.271 177.539 176.300 -0.053 0.000 1.137 24 D CA -0.265 53.810 54.000 0.126 0.000 0.946 24 D CB 0.285 41.156 40.800 0.118 0.000 1.022 24 D HN 0.403 nan 8.370 nan 0.000 0.518 25 R N 2.169 122.440 120.500 -0.382 0.000 2.073 25 R HA -0.133 4.202 4.340 -0.008 0.000 0.234 25 R C 1.026 177.172 176.300 -0.258 0.000 1.134 25 R CA 1.084 56.674 56.100 -0.850 0.000 0.952 25 R CB 0.295 30.024 30.300 -0.951 0.000 0.850 25 R HN 0.209 nan 8.270 nan 0.000 0.433 26 E N -0.415 119.708 120.200 -0.130 0.000 2.152 26 E HA -0.035 4.310 4.350 -0.008 0.000 0.192 26 E C 1.717 178.320 176.600 0.005 0.000 0.983 26 E CA 1.181 57.552 56.400 -0.048 0.000 0.818 26 E CB -0.411 29.270 29.700 -0.031 0.000 0.758 26 E HN 0.562 nan 8.360 nan 0.000 0.467 27 G N -0.330 108.493 108.800 0.038 0.000 2.402 27 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.216 27 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.216 27 G C 1.429 176.420 174.900 0.151 0.000 1.162 27 G CA 0.575 45.722 45.100 0.079 0.000 0.777 27 G HN 0.285 nan 8.290 nan 0.000 0.539 28 W N 1.361 122.642 121.300 -0.032 0.000 2.355 28 W HA 0.041 4.695 4.660 -0.009 0.000 0.309 28 W C 2.409 178.929 176.519 0.002 0.000 1.206 28 W CA 0.979 58.331 57.345 0.012 0.000 1.284 28 W CB -0.618 28.867 29.460 0.040 0.000 1.145 28 W HN 0.120 nan 8.180 nan 0.000 0.502 29 L N 0.315 121.541 121.223 0.005 0.000 2.083 29 L HA -0.198 4.137 4.340 -0.008 0.000 0.209 29 L C 2.569 179.379 176.870 -0.101 0.000 1.083 29 L CA 1.376 56.138 54.840 -0.130 0.000 0.752 29 L CB -1.397 40.617 42.059 -0.074 0.000 0.899 29 L HN 0.028 nan 8.230 nan 0.000 0.433 30 A N 0.060 122.855 122.820 -0.040 0.000 2.076 30 A HA -0.143 4.172 4.320 -0.008 0.000 0.220 30 A C 2.147 179.708 177.584 -0.038 0.000 1.160 30 A CA 1.224 53.243 52.037 -0.030 0.000 0.653 30 A CB -0.595 18.402 19.000 -0.005 0.000 0.801 30 A HN 0.434 nan 8.150 nan 0.000 0.455 31 L N -1.316 119.879 121.223 -0.047 0.000 2.478 31 L HA 0.072 4.407 4.340 -0.008 0.000 0.223 31 L C 0.820 177.639 176.870 -0.084 0.000 1.140 31 L CA 0.079 54.890 54.840 -0.048 0.000 0.842 31 L CB -0.386 41.662 42.059 -0.018 0.000 0.953 31 L HN 0.389 nan 8.230 nan 0.000 0.452 32 M N -0.182 119.340 119.600 -0.130 0.000 2.363 32 M HA 0.446 4.921 4.480 -0.008 0.000 0.343 32 M C 0.318 176.561 176.300 -0.094 0.000 1.165 32 M CA -0.436 54.778 55.300 -0.143 0.000 1.046 32 M CB 1.795 34.255 32.600 -0.234 0.000 1.648 32 M HN -0.024 nan 8.290 nan 0.000 0.452 33 A N 1.124 123.899 122.820 -0.076 0.000 2.425 33 A HA 0.106 4.421 4.320 -0.008 0.000 0.242 33 A C 0.484 178.031 177.584 -0.063 0.000 1.077 33 A CA -0.393 51.610 52.037 -0.056 0.000 0.781 33 A CB 0.146 19.120 19.000 -0.042 0.000 1.020 33 A HN 0.909 nan 8.150 nan 0.000 0.494 34 D N 0.250 120.621 120.400 -0.048 0.000 2.348 34 D HA -0.089 4.546 4.640 -0.008 0.000 0.216 34 D C 0.327 176.600 176.300 -0.045 0.000 0.970 34 D CA 1.364 55.337 54.000 -0.046 0.000 0.889 34 D CB 0.065 40.845 40.800 -0.033 0.000 0.912 34 D HN 0.717 nan 8.370 nan 0.000 0.524 35 D N 0.150 120.523 120.400 -0.044 0.000 2.427 35 D HA -0.012 4.623 4.640 -0.008 0.000 0.224 35 D C 0.632 176.900 176.300 -0.054 0.000 1.157 35 D CA -0.445 53.529 54.000 -0.043 0.000 0.828 35 D CB -0.319 40.462 40.800 -0.032 0.000 0.974 35 D HN -0.116 nan 8.370 nan 0.000 0.498 36 V N 0.496 120.367 119.914 -0.072 0.000 2.763 36 V HA 0.135 4.250 4.120 -0.008 0.000 0.306 36 V C -0.352 175.685 176.094 -0.095 0.000 1.059 36 V CA 0.044 62.289 62.300 -0.091 0.000 1.138 36 V CB 1.200 32.941 31.823 -0.136 0.000 0.940 36 V HN 0.096 nan 8.190 nan 0.000 0.489 37 V N 7.811 127.668 119.914 -0.096 0.000 2.483 37 V HA 0.479 4.594 4.120 -0.008 0.000 0.297 37 V C -0.476 175.542 176.094 -0.127 0.000 1.027 37 V CA -0.704 61.533 62.300 -0.104 0.000 0.855 37 V CB 1.636 33.410 31.823 -0.083 0.000 0.995 37 V HN 0.668 nan 8.190 nan 0.000 0.424 38 I N 3.961 124.433 120.570 -0.164 0.000 2.330 38 I HA 0.456 4.621 4.170 -0.008 0.000 0.289 38 I C 0.296 176.300 176.117 -0.188 0.000 1.001 38 I CA -0.613 60.575 61.300 -0.187 0.000 1.193 38 I CB 1.485 39.321 38.000 -0.272 0.000 1.345 38 I HN 0.703 nan 8.210 nan 0.000 0.461 39 E N 4.145 124.251 120.200 -0.156 0.000 2.267 39 E HA 0.213 4.558 4.350 -0.008 0.000 0.241 39 E C -0.939 175.567 176.600 -0.157 0.000 0.950 39 E CA -0.247 56.048 56.400 -0.174 0.000 0.776 39 E CB 0.984 30.564 29.700 -0.200 0.000 1.207 39 E HN 0.358 nan 8.360 nan 0.000 0.436 40 D N 3.791 124.136 120.400 -0.091 0.000 2.432 40 D HA 0.206 4.841 4.640 -0.008 0.000 0.265 40 D C -2.529 173.791 176.300 0.033 0.000 1.160 40 D CA -2.241 51.827 54.000 0.114 0.000 0.911 40 D CB 1.020 42.011 40.800 0.319 0.000 1.052 40 D HN 0.113 nan 8.370 nan 0.000 0.508 41 P HA 0.371 nan 4.420 nan 0.000 0.287 41 P C 0.163 177.146 177.300 -0.528 0.000 1.296 41 P CA -0.746 61.869 63.100 -0.808 0.000 0.811 41 P CB 1.253 31.941 31.700 -1.688 0.000 1.211 42 I N 0.015 120.252 120.570 -0.555 0.000 2.668 42 I HA 0.339 4.504 4.170 -0.008 0.000 0.285 42 I C 1.251 177.143 176.117 -0.375 0.000 1.168 42 I CA 1.289 62.324 61.300 -0.443 0.000 1.424 42 I CB -1.086 36.588 38.000 -0.542 0.000 1.377 42 I HN 0.695 nan 8.210 nan 0.000 0.560 43 G N 5.258 113.896 108.800 -0.270 0.000 2.663 43 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.686 43 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.686 43 G C -0.628 174.153 174.900 -0.199 0.000 1.288 43 G CA -1.001 43.974 45.100 -0.208 0.000 0.836 43 G HN 0.612 nan 8.290 nan 0.000 0.584 44 K N 0.332 120.646 120.400 -0.142 0.000 2.447 44 K HA 0.495 4.810 4.320 -0.008 0.000 0.281 44 K C 0.467 176.988 176.600 -0.131 0.000 1.031 44 K CA 0.985 57.205 56.287 -0.112 0.000 1.019 44 K CB 0.998 33.454 32.500 -0.073 0.000 0.918 44 K HN 0.765 nan 8.250 nan 0.000 0.476 45 S N 1.214 116.844 115.700 -0.115 0.000 2.655 45 S HA 0.129 4.594 4.470 -0.008 0.000 0.266 45 S C 0.919 175.499 174.600 -0.032 0.000 1.149 45 S CA -0.819 57.318 58.200 -0.104 0.000 0.818 45 S CB 0.894 63.949 63.200 -0.242 0.000 1.130 45 S HN 0.226 nan 8.310 nan 0.000 0.476 46 V N 1.835 121.757 119.914 0.014 0.000 2.324 46 V HA -0.145 3.970 4.120 -0.008 0.000 0.250 46 V C 2.284 178.398 176.094 0.033 0.000 1.060 46 V CA 2.629 64.958 62.300 0.048 0.000 1.042 46 V CB -1.239 30.629 31.823 0.074 0.000 0.650 46 V HN 0.994 nan 8.190 nan 0.000 0.450 47 T N -2.907 111.650 114.554 0.005 0.000 3.086 47 T HA 0.143 4.488 4.350 -0.008 0.000 0.250 47 T C 0.692 175.469 174.700 0.128 0.000 1.074 47 T CA 0.239 62.345 62.100 0.011 0.000 0.988 47 T CB -0.179 68.754 68.868 0.108 0.000 0.988 47 T HN 0.352 nan 8.240 nan 0.000 0.530 48 N N 1.240 119.955 118.700 0.025 0.000 2.711 48 N HA 0.328 5.063 4.740 -0.008 0.000 0.263 48 N C -2.648 172.853 175.510 -0.016 0.000 1.667 48 N CA -2.020 51.021 53.050 -0.015 0.000 0.785 48 N CB 1.529 39.951 38.487 -0.108 0.000 1.231 48 N HN -0.069 nan 8.380 nan 0.000 0.503 49 P HA -0.141 nan 4.420 nan 0.000 0.215 49 P C 0.444 177.742 177.300 -0.003 0.000 1.163 49 P CA 1.590 64.704 63.100 0.023 0.000 0.894 49 P CB 0.234 31.965 31.700 0.052 0.000 0.791 50 D N -2.950 117.446 120.400 -0.007 0.000 2.340 50 D HA 0.152 4.787 4.640 -0.008 0.000 0.217 50 D C 1.328 177.605 176.300 -0.039 0.000 1.081 50 D CA 0.366 54.354 54.000 -0.019 0.000 0.842 50 D CB -0.809 39.985 40.800 -0.011 0.000 0.934 50 D HN 0.249 nan 8.370 nan 0.000 0.511 51 G N 0.489 109.256 108.800 -0.056 0.000 2.184 51 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.264 51 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.264 51 G C 1.108 175.959 174.900 -0.082 0.000 0.975 51 G CA 0.818 45.868 45.100 -0.082 0.000 0.642 51 G HN 0.778 nan 8.290 nan 0.000 0.536 52 S N 0.132 115.795 115.700 -0.062 0.000 2.575 52 S HA 0.508 4.973 4.470 -0.008 0.000 0.215 52 S C 1.643 176.200 174.600 -0.071 0.000 0.966 52 S CA 1.001 59.165 58.200 -0.061 0.000 0.911 52 S CB 0.262 63.436 63.200 -0.042 0.000 0.780 52 S HN 2.486 nan 8.310 nan 0.000 0.514 53 G N 1.444 110.195 108.800 -0.081 0.000 2.828 53 G HA2 -0.113 3.842 3.960 -0.008 0.000 0.463 53 G HA3 -0.113 3.842 3.960 -0.008 0.000 0.463 53 G C -0.709 174.145 174.900 -0.076 0.000 1.394 53 G CA -0.384 44.657 45.100 -0.098 0.000 0.862 53 G HN 0.393 nan 8.290 nan 0.000 0.540 54 I N 0.864 121.366 120.570 -0.113 0.000 2.312 54 I HA 0.392 4.557 4.170 -0.008 0.000 0.290 54 I C 0.472 176.534 176.117 -0.092 0.000 1.008 54 I CA -0.398 60.848 61.300 -0.089 0.000 1.226 54 I CB 1.063 38.956 38.000 -0.179 0.000 1.371 54 I HN 0.437 nan 8.210 nan 0.000 0.468 55 K N 4.680 125.050 120.400 -0.051 0.000 2.394 55 K HA 0.690 5.005 4.320 -0.008 0.000 0.260 55 K C 0.119 176.693 176.600 -0.043 0.000 0.967 55 K CA -0.559 55.696 56.287 -0.054 0.000 0.855 55 K CB 1.942 34.418 32.500 -0.040 0.000 1.101 55 K HN 0.877 nan 8.250 nan 0.000 0.433 56 G N 1.995 110.758 108.800 -0.061 0.000 2.690 56 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.686 56 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.686 56 G C 0.140 175.006 174.900 -0.057 0.000 1.277 56 G CA -0.792 44.276 45.100 -0.053 0.000 0.799 56 G HN 0.599 nan 8.290 nan 0.000 0.613 57 K N 0.046 120.411 120.400 -0.058 0.000 2.097 57 K HA -0.080 4.235 4.320 -0.008 0.000 0.206 57 K C 2.257 178.850 176.600 -0.012 0.000 1.049 57 K CA 1.671 57.923 56.287 -0.058 0.000 0.933 57 K CB -0.068 32.396 32.500 -0.060 0.000 0.717 57 K HN 0.529 nan 8.250 nan 0.000 0.442 58 E N 0.702 120.902 120.200 0.001 0.000 2.058 58 E HA -0.184 4.161 4.350 -0.008 0.000 0.194 58 E C 2.070 178.705 176.600 0.059 0.000 0.997 58 E CA 1.382 57.798 56.400 0.027 0.000 0.801 58 E CB -0.215 29.498 29.700 0.021 0.000 0.746 58 E HN 0.319 nan 8.360 nan 0.000 0.450 59 A N 0.947 123.798 122.820 0.051 0.000 1.898 59 A HA -0.102 4.213 4.320 -0.008 0.000 0.216 59 A C 2.626 180.300 177.584 0.149 0.000 1.181 59 A CA 1.250 53.339 52.037 0.086 0.000 0.620 59 A CB -0.606 18.425 19.000 0.052 0.000 0.819 59 A HN 0.127 nan 8.150 nan 0.000 0.442 60 V N 0.065 120.033 119.914 0.090 0.000 2.343 60 V HA -0.197 3.917 4.120 -0.008 0.000 0.247 60 V C 2.813 179.112 176.094 0.343 0.000 1.051 60 V CA 1.952 64.338 62.300 0.143 0.000 1.036 60 V CB -1.452 30.305 31.823 -0.109 0.000 0.654 60 V HN 0.609 nan 8.190 nan 0.000 0.451 61 G N -0.364 108.565 108.800 0.215 0.000 2.440 61 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.218 61 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.218 61 G C 1.765 176.851 174.900 0.309 0.000 1.154 61 G CA 1.073 46.315 45.100 0.237 0.000 0.767 61 G HN 0.616 nan 8.290 nan 0.000 0.552 62 A N 0.322 123.291 122.820 0.248 0.000 1.933 62 A HA 0.071 4.386 4.320 -0.008 0.000 0.218 62 A C 2.163 179.915 177.584 0.279 0.000 1.175 62 A CA 1.563 53.732 52.037 0.219 0.000 0.628 62 A CB -0.523 18.572 19.000 0.159 0.000 0.814 62 A HN 0.450 nan 8.150 nan 0.000 0.444 63 F N -0.532 119.561 119.950 0.238 0.000 2.102 63 F HA -0.148 4.374 4.527 -0.009 0.000 0.298 63 F C 1.915 177.914 175.800 0.333 0.000 1.105 63 F CA 1.946 60.132 58.000 0.311 0.000 1.239 63 F CB -0.426 38.777 39.000 0.338 0.000 0.991 63 F HN 0.289 nan 8.300 nan 0.000 0.474 64 F N 1.583 121.794 119.950 0.435 0.000 2.095 64 F HA -0.263 4.261 4.527 -0.004 0.000 0.298 64 F C 2.174 177.953 175.800 -0.034 0.000 1.104 64 F CA 2.227 60.352 58.000 0.208 0.000 1.232 64 F CB -0.692 38.521 39.000 0.354 0.000 0.987 64 F HN -0.041 nan 8.300 nan 0.000 0.475 65 D N -0.320 120.249 120.400 0.283 0.000 2.123 65 D HA -0.166 4.469 4.640 -0.008 0.000 0.196 65 D C 2.291 178.492 176.300 -0.164 0.000 0.992 65 D CA 2.044 56.095 54.000 0.085 0.000 0.833 65 D CB -0.787 40.094 40.800 0.135 0.000 0.954 65 D HN 0.332 nan 8.370 nan 0.000 0.455 66 T N -0.255 114.153 114.554 -0.243 0.000 2.770 66 T HA -0.082 4.263 4.350 -0.008 0.000 0.263 66 T C 1.442 175.699 174.700 -0.739 0.000 1.039 66 T CA 0.951 62.747 62.100 -0.507 0.000 1.142 66 T CB -0.042 68.448 68.868 -0.630 0.000 0.868 66 T HN 0.321 nan 8.240 nan 0.000 0.435 67 H N -1.080 117.679 119.070 -0.519 0.000 2.827 67 H HA 0.435 4.985 4.556 -0.009 0.000 0.269 67 H C 1.594 176.588 175.328 -0.556 0.000 1.031 67 H CA 0.220 55.923 56.048 -0.576 0.000 1.202 67 H CB 0.906 30.168 29.762 -0.834 0.000 1.511 67 H HN 0.331 nan 8.280 nan 0.000 0.517 68 I N -0.459 119.736 120.570 -0.625 0.000 4.033 68 I HA 0.112 4.277 4.170 -0.008 0.000 0.296 68 I C 2.404 177.859 176.117 -1.104 0.000 1.210 68 I CA 0.534 61.345 61.300 -0.815 0.000 1.341 68 I CB 0.155 37.527 38.000 -1.046 0.000 1.369 68 I HN -0.015 nan 8.210 nan 0.000 0.453 69 A N 1.173 123.287 122.820 -1.177 0.000 1.978 69 A HA -0.001 4.314 4.320 -0.008 0.000 0.220 69 A C 1.845 179.134 177.584 -0.492 0.000 1.170 69 A CA 1.947 53.441 52.037 -0.905 0.000 0.636 69 A CB -0.451 18.313 19.000 -0.394 0.000 0.810 69 A HN 0.393 nan 8.150 nan 0.000 0.448 70 A N -0.640 121.994 122.820 -0.310 0.000 2.827 70 A HA 0.441 4.756 4.320 -0.008 0.000 0.300 70 A C 0.033 177.619 177.584 0.004 0.000 1.237 70 A CA -0.347 51.641 52.037 -0.081 0.000 0.964 70 A CB -0.388 18.580 19.000 -0.053 0.000 1.143 70 A HN 0.309 nan 8.150 nan 0.000 0.554 71 N N 0.672 119.373 118.700 0.001 0.000 2.399 71 N HA 0.179 4.914 4.740 -0.008 0.000 0.284 71 N C -0.787 174.840 175.510 0.196 0.000 1.025 71 N CA -0.503 52.601 53.050 0.089 0.000 0.885 71 N CB 1.314 39.775 38.487 -0.044 0.000 1.339 71 N HN 0.307 nan 8.380 nan 0.000 0.487 72 R N 3.921 124.513 120.500 0.153 0.000 2.612 72 R HA 0.211 4.546 4.340 -0.008 0.000 0.273 72 R C -0.793 175.574 176.300 0.112 0.000 1.376 72 R CA -0.476 55.685 56.100 0.101 0.000 1.171 72 R CB -0.272 30.063 30.300 0.060 0.000 1.151 72 R HN 0.447 nan 8.270 nan 0.000 0.560 73 L N 3.975 125.259 121.223 0.101 0.000 2.295 73 L HA 0.433 4.768 4.340 -0.008 0.000 0.285 73 L C -0.529 176.363 176.870 0.036 0.000 1.035 73 L CA 0.078 54.956 54.840 0.063 0.000 0.806 73 L CB 1.823 43.894 42.059 0.019 0.000 1.214 73 L HN 0.578 nan 8.230 nan 0.000 0.426 74 T N 2.097 116.674 114.554 0.038 0.000 2.885 74 T HA 0.781 5.126 4.350 -0.008 0.000 0.285 74 T C -0.676 173.978 174.700 -0.078 0.000 1.019 74 T CA -0.784 61.306 62.100 -0.016 0.000 1.010 74 T CB 1.616 70.468 68.868 -0.027 0.000 1.022 74 T HN 0.377 nan 8.240 nan 0.000 0.466 75 V N 2.425 122.255 119.914 -0.140 0.000 2.448 75 V HA 0.579 4.694 4.120 -0.008 0.000 0.295 75 V C -0.047 175.841 176.094 -0.343 0.000 1.025 75 V CA -0.651 61.472 62.300 -0.294 0.000 0.859 75 V CB 1.796 33.383 31.823 -0.394 0.000 0.988 75 V HN 1.153 nan 8.190 nan 0.000 0.431 76 T N 3.411 117.752 114.554 -0.355 0.000 2.792 76 T HA 0.228 4.573 4.350 -0.008 0.000 0.280 76 T C -0.412 174.044 174.700 -0.407 0.000 0.990 76 T CA -0.257 61.657 62.100 -0.311 0.000 0.960 76 T CB 1.181 69.942 68.868 -0.180 0.000 0.939 76 T HN 0.781 nan 8.240 nan 0.000 0.439 77 C N 4.523 123.550 119.300 -0.455 0.000 2.227 77 C HA 0.306 4.761 4.460 -0.008 0.000 0.333 77 C C 1.864 176.774 174.990 -0.134 0.000 1.145 77 C CA -0.417 58.359 59.018 -0.403 0.000 1.643 77 C CB -1.373 26.064 27.740 -0.505 0.000 2.185 77 C HN 1.133 nan 8.230 nan 0.000 0.497 78 E N 2.720 122.884 120.200 -0.059 0.000 2.107 78 E HA -0.035 4.310 4.350 -0.008 0.000 0.191 78 E C 0.470 177.091 176.600 0.035 0.000 0.982 78 E CA 1.030 57.432 56.400 0.003 0.000 0.809 78 E CB 0.295 30.017 29.700 0.036 0.000 0.756 78 E HN 0.875 nan 8.360 nan 0.000 0.459 79 E N -0.941 119.313 120.200 0.090 0.000 2.380 79 E HA 0.218 4.563 4.350 -0.008 0.000 0.281 79 E C -1.781 174.891 176.600 0.121 0.000 0.999 79 E CA -0.479 55.941 56.400 0.033 0.000 0.800 79 E CB 2.036 31.742 29.700 0.010 0.000 1.228 79 E HN -0.066 nan 8.360 nan 0.000 0.436 80 T N 2.534 117.051 114.554 -0.061 0.000 2.863 80 T HA 0.571 4.916 4.350 -0.008 0.000 0.285 80 T C -1.218 173.301 174.700 -0.300 0.000 1.009 80 T CA -0.410 61.712 62.100 0.037 0.000 0.989 80 T CB 0.440 69.427 68.868 0.199 0.000 1.004 80 T HN 0.272 nan 8.240 nan 0.000 0.455 81 F N 3.272 123.198 119.950 -0.040 0.000 2.676 81 F HA 0.367 4.888 4.527 -0.010 0.000 0.371 81 F C -2.294 173.475 175.800 -0.052 0.000 1.141 81 F CA -2.132 55.854 58.000 -0.024 0.000 1.133 81 F CB 1.254 40.252 39.000 -0.005 0.000 1.376 81 F HN 0.297 nan 8.300 nan 0.000 0.491 82 P HA 0.118 nan 4.420 nan 0.000 0.269 82 P C -0.032 177.315 177.300 0.078 0.000 1.217 82 P CA 0.001 63.130 63.100 0.049 0.000 0.783 82 P CB 0.912 32.628 31.700 0.028 0.000 0.898 83 S N -0.494 115.240 115.700 0.056 0.000 2.667 83 S HA 0.347 4.812 4.470 -0.008 0.000 0.292 83 S C 0.774 175.397 174.600 0.038 0.000 1.108 83 S CA -0.302 57.928 58.200 0.051 0.000 0.992 83 S CB 0.340 63.567 63.200 0.046 0.000 1.269 83 S HN 0.214 nan 8.310 nan 0.000 0.528 84 S N 0.529 116.247 115.700 0.030 0.000 2.577 84 S HA 0.326 4.791 4.470 -0.008 0.000 0.219 84 S C 0.411 175.023 174.600 0.021 0.000 0.962 84 S CA -0.225 57.989 58.200 0.023 0.000 0.921 84 S CB -0.066 63.145 63.200 0.020 0.000 0.789 84 S HN 0.660 nan 8.310 nan 0.000 0.497 85 S N 2.086 117.801 115.700 0.024 0.000 2.437 85 S HA 0.414 4.878 4.470 -0.008 0.000 0.305 85 S C -2.300 172.314 174.600 0.023 0.000 1.109 85 S CA -1.830 56.384 58.200 0.022 0.000 1.099 85 S CB 1.147 64.362 63.200 0.026 0.000 1.004 85 S HN -0.073 nan 8.310 nan 0.000 0.475 86 P HA 0.052 nan 4.420 nan 0.000 0.228 86 P C -0.010 177.301 177.300 0.018 0.000 1.151 86 P CA 0.746 63.854 63.100 0.014 0.000 0.770 86 P CB 0.120 31.825 31.700 0.009 0.000 0.786 87 D N -0.963 119.452 120.400 0.025 0.000 2.349 87 D HA 0.081 4.716 4.640 -0.008 0.000 0.214 87 D C 0.322 176.655 176.300 0.055 0.000 1.063 87 D CA 0.460 54.480 54.000 0.033 0.000 0.847 87 D CB 0.374 41.190 40.800 0.027 0.000 0.933 87 D HN 0.289 nan 8.370 nan 0.000 0.513 88 E N 0.409 120.645 120.200 0.059 0.000 2.292 88 E HA 0.620 4.965 4.350 -0.008 0.000 0.272 88 E C -0.821 175.828 176.600 0.082 0.000 0.881 88 E CA -0.629 55.822 56.400 0.085 0.000 0.754 88 E CB 3.117 32.861 29.700 0.073 0.000 1.201 88 E HN -0.059 nan 8.360 nan 0.000 0.425 89 I N 0.856 121.497 120.570 0.119 0.000 2.908 89 I HA 0.646 4.811 4.170 -0.008 0.000 0.300 89 I C -1.891 174.298 176.117 0.121 0.000 1.385 89 I CA -0.527 60.811 61.300 0.063 0.000 1.004 89 I CB 1.845 39.832 38.000 -0.023 0.000 1.309 89 I HN 0.698 nan 8.210 nan 0.000 0.449 90 A N 4.896 127.743 122.820 0.044 0.000 2.413 90 A HA 0.871 5.186 4.320 -0.008 0.000 0.307 90 A C -1.568 176.062 177.584 0.077 0.000 1.087 90 A CA -0.388 51.748 52.037 0.165 0.000 0.750 90 A CB 1.336 20.424 19.000 0.146 0.000 1.296 90 A HN 0.792 nan 8.150 nan 0.000 0.423 91 H N 1.113 120.497 119.070 0.524 0.000 2.930 91 H HA 0.354 4.903 4.556 -0.011 0.000 0.371 91 H C -1.137 174.471 175.328 0.467 0.000 1.169 91 H CA -0.686 55.665 56.048 0.505 0.000 1.157 91 H CB 1.588 31.660 29.762 0.518 0.000 1.789 91 H HN 0.438 nan 8.280 nan 0.000 0.547 92 I N 3.788 124.668 120.570 0.517 0.000 2.312 92 I HA 0.196 4.361 4.170 -0.008 0.000 0.291 92 I C 0.304 176.571 176.117 0.249 0.000 1.031 92 I CA -0.017 61.507 61.300 0.373 0.000 1.293 92 I CB -0.028 38.150 38.000 0.295 0.000 1.403 92 I HN 0.244 nan 8.210 nan 0.000 0.484 93 L N 6.366 127.741 121.223 0.253 0.000 2.341 93 L HA 0.664 4.999 4.340 -0.008 0.000 0.267 93 L C -0.500 176.366 176.870 -0.007 0.000 1.009 93 L CA -1.065 53.757 54.840 -0.031 0.000 0.819 93 L CB 2.559 44.438 42.059 -0.301 0.000 1.323 93 L HN 0.137 nan 8.230 nan 0.000 0.425 94 V N 3.417 123.254 119.914 -0.128 0.000 2.378 94 V HA 0.370 4.485 4.120 -0.008 0.000 0.288 94 V C -0.530 175.466 176.094 -0.165 0.000 1.016 94 V CA -0.505 61.736 62.300 -0.099 0.000 0.840 94 V CB 1.791 33.571 31.823 -0.070 0.000 0.994 94 V HN 0.338 nan 8.190 nan 0.000 0.431 95 L N 4.704 125.826 121.223 -0.168 0.000 2.280 95 L HA 0.511 4.846 4.340 -0.008 0.000 0.287 95 L C -0.346 176.466 176.870 -0.096 0.000 1.023 95 L CA -0.338 54.395 54.840 -0.178 0.000 0.819 95 L CB 0.754 42.662 42.059 -0.251 0.000 1.212 95 L HN 0.709 nan 8.230 nan 0.000 0.420 96 H N 1.677 120.672 119.070 -0.126 0.000 2.511 96 H HA 0.700 5.251 4.556 -0.009 0.000 0.328 96 H C -0.778 174.538 175.328 -0.020 0.000 1.044 96 H CA -0.116 55.888 56.048 -0.073 0.000 1.212 96 H CB 1.117 30.839 29.762 -0.068 0.000 1.428 96 H HN 0.640 nan 8.280 nan 0.000 0.483 97 S N 3.875 119.416 115.700 -0.266 0.000 2.568 97 S HA 0.413 4.878 4.470 -0.008 0.000 0.302 97 S C -0.901 173.693 174.600 -0.009 0.000 1.082 97 S CA -0.972 57.229 58.200 0.001 0.000 1.009 97 S CB 1.569 64.857 63.200 0.146 0.000 1.069 97 S HN 0.715 nan 8.310 nan 0.000 0.500 98 E N 1.153 121.450 120.200 0.162 0.000 2.275 98 E HA 0.591 4.936 4.350 -0.008 0.000 0.270 98 E C -1.586 175.105 176.600 0.151 0.000 0.882 98 E CA -0.607 55.787 56.400 -0.010 0.000 0.758 98 E CB 1.829 31.540 29.700 0.018 0.000 1.195 98 E HN 0.547 nan 8.360 nan 0.000 0.419 99 F N -1.279 118.705 119.950 0.058 0.000 2.693 99 F HA 0.375 4.897 4.527 -0.008 0.000 0.309 99 F C -0.507 175.335 175.800 0.069 0.000 1.129 99 F CA -1.490 56.543 58.000 0.055 0.000 0.948 99 F CB 0.654 39.689 39.000 0.058 0.000 1.315 99 F HN 0.401 nan 8.300 nan 0.000 0.447 100 D N 1.504 122.021 120.400 0.194 0.000 2.980 100 D HA 0.121 4.756 4.640 -0.008 0.000 0.218 100 D C 1.080 177.289 176.300 -0.152 0.000 1.225 100 D CA 2.304 56.353 54.000 0.082 0.000 0.804 100 D CB -0.919 40.021 40.800 0.234 0.000 0.906 100 D HN 1.793 nan 8.370 nan 0.000 0.396 101 G N 1.062 109.761 108.800 -0.169 0.000 2.147 101 G HA2 0.070 4.025 3.960 -0.008 0.000 0.244 101 G HA3 0.070 4.025 3.960 -0.008 0.000 0.244 101 G C 1.179 175.866 174.900 -0.354 0.000 1.005 101 G CA 0.665 45.613 45.100 -0.252 0.000 0.713 101 G HN 1.852 nan 8.290 nan 0.000 0.515 102 G N -1.873 106.730 108.800 -0.329 0.000 2.168 102 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.197 102 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.197 102 G C 0.386 175.094 174.900 -0.320 0.000 0.997 102 G CA 0.018 44.947 45.100 -0.285 0.000 0.658 102 G HN 1.102 nan 8.290 nan 0.000 0.513 103 F N 2.194 121.893 119.950 -0.418 0.000 2.563 103 F HA 0.432 4.953 4.527 -0.009 0.000 0.363 103 F C 1.398 176.693 175.800 -0.842 0.000 1.123 103 F CA 1.015 58.648 58.000 -0.612 0.000 1.307 103 F CB 0.972 39.486 39.000 -0.810 0.000 1.115 103 F HN 0.193 nan 8.300 nan 0.000 0.592 104 T N -0.328 114.078 114.554 -0.247 0.000 2.893 104 T HA 0.673 5.018 4.350 -0.008 0.000 0.293 104 T C -0.685 174.023 174.700 0.014 0.000 1.027 104 T CA -0.934 61.031 62.100 -0.225 0.000 0.988 104 T CB 1.758 70.550 68.868 -0.127 0.000 1.043 104 T HN 0.629 nan 8.240 nan 0.000 0.461 105 S N 0.921 116.619 115.700 -0.002 0.000 2.569 105 S HA 0.799 5.264 4.470 -0.008 0.000 0.280 105 S C -1.224 173.223 174.600 -0.255 0.000 1.111 105 S CA -0.851 57.349 58.200 -0.000 0.000 0.887 105 S CB 2.337 65.680 63.200 0.239 0.000 1.095 105 S HN 1.095 nan 8.310 nan 0.000 0.476 106 E N 0.584 120.600 120.200 -0.307 0.000 2.321 106 E HA 0.647 4.992 4.350 -0.008 0.000 0.278 106 E C -2.128 174.306 176.600 -0.277 0.000 0.902 106 E CA -0.818 55.442 56.400 -0.232 0.000 0.758 106 E CB 2.236 31.884 29.700 -0.088 0.000 1.213 106 E HN 0.581 nan 8.360 nan 0.000 0.426 107 V N 4.077 123.828 119.914 -0.272 0.000 2.789 107 V HA 0.622 4.737 4.120 -0.008 0.000 0.311 107 V C -1.262 174.755 176.094 -0.128 0.000 1.073 107 V CA -0.662 61.477 62.300 -0.268 0.000 0.921 107 V CB 2.048 33.535 31.823 -0.560 0.000 1.009 107 V HN 0.732 nan 8.190 nan 0.000 0.426 108 R N 3.537 124.022 120.500 -0.025 0.000 2.439 108 R HA 0.789 5.124 4.340 -0.008 0.000 0.310 108 R C -0.385 176.010 176.300 0.157 0.000 0.955 108 R CA 0.171 56.312 56.100 0.067 0.000 0.853 108 R CB 1.674 32.000 30.300 0.044 0.000 1.171 108 R HN 0.993 nan 8.270 nan 0.000 0.449 109 G N 1.552 110.529 108.800 0.294 0.000 2.663 109 G HA2 0.371 4.326 3.960 -0.008 0.000 0.299 109 G HA3 0.371 4.326 3.960 -0.008 0.000 0.299 109 G C -1.626 173.455 174.900 0.301 0.000 1.372 109 G CA -0.542 44.709 45.100 0.251 0.000 0.781 109 G HN 0.379 nan 8.290 nan 0.000 0.491 110 V N 0.397 120.401 119.914 0.150 0.000 2.465 110 V HA 0.578 4.693 4.120 -0.008 0.000 0.279 110 V C -0.916 175.254 176.094 0.126 0.000 1.045 110 V CA -0.095 62.329 62.300 0.206 0.000 0.938 110 V CB 0.641 32.473 31.823 0.014 0.000 0.986 110 V HN 0.458 nan 8.190 nan 0.000 0.467 111 F N 2.491 122.674 119.950 0.389 0.000 2.518 111 F HA 0.552 5.074 4.527 -0.009 0.000 0.323 111 F C 0.494 176.531 175.800 0.395 0.000 1.129 111 F CA -0.630 57.591 58.000 0.368 0.000 0.920 111 F CB 2.253 41.484 39.000 0.384 0.000 1.160 111 F HN 0.508 nan 8.300 nan 0.000 0.440 112 T N -0.309 114.457 114.554 0.354 0.000 2.895 112 T HA 0.673 5.018 4.350 -0.008 0.000 0.283 112 T C -1.181 173.616 174.700 0.162 0.000 1.014 112 T CA -0.653 61.640 62.100 0.323 0.000 1.037 112 T CB 1.178 70.196 68.868 0.249 0.000 1.006 112 T HN 0.434 nan 8.240 nan 0.000 0.468 113 Y N 0.375 120.812 120.300 0.229 0.000 2.425 113 Y HA 0.642 5.187 4.550 -0.009 0.000 0.344 113 Y C 0.366 176.331 175.900 0.108 0.000 0.969 113 Y CA -1.246 56.962 58.100 0.180 0.000 1.052 113 Y CB 2.365 40.948 38.460 0.205 0.000 1.215 113 Y HN 0.722 nan 8.280 nan 0.000 0.451 114 R N 2.516 123.141 120.500 0.208 0.000 2.621 114 R HA 0.806 5.141 4.340 -0.008 0.000 0.292 114 R C -1.680 174.682 176.300 0.103 0.000 0.969 114 R CA -0.835 55.342 56.100 0.129 0.000 0.887 114 R CB 1.663 32.009 30.300 0.076 0.000 1.180 114 R HN 0.597 nan 8.270 nan 0.000 0.450 115 V N 1.177 121.136 119.914 0.075 0.000 2.919 115 V HA 0.572 4.686 4.120 -0.008 0.000 0.316 115 V C -0.299 175.810 176.094 0.025 0.000 1.077 115 V CA -1.172 61.155 62.300 0.044 0.000 0.977 115 V CB 1.650 33.493 31.823 0.034 0.000 1.039 115 V HN 0.987 nan 8.190 nan 0.000 0.441 116 N N 1.950 120.656 118.700 0.011 0.000 2.322 116 N HA 0.234 4.968 4.740 -0.008 0.000 0.270 116 N C 0.505 176.017 175.510 0.003 0.000 1.286 116 N CA -0.232 52.821 53.050 0.005 0.000 0.948 116 N CB 0.094 38.579 38.487 -0.003 0.000 1.164 116 N HN 0.709 nan 8.380 nan 0.000 0.551 117 K N -1.186 119.215 120.400 0.001 0.000 2.211 117 K HA -0.039 4.276 4.320 -0.008 0.000 0.204 117 K C 1.412 178.010 176.600 -0.003 0.000 1.047 117 K CA 1.464 57.751 56.287 0.000 0.000 0.935 117 K CB -0.303 32.197 32.500 -0.001 0.000 0.728 117 K HN 0.639 nan 8.250 nan 0.000 0.452 118 A N 0.344 123.161 122.820 -0.005 0.000 2.238 118 A HA 0.179 4.494 4.320 -0.008 0.000 0.208 118 A C 1.420 178.999 177.584 -0.008 0.000 1.177 118 A CA 0.771 52.804 52.037 -0.007 0.000 0.804 118 A CB -0.373 18.621 19.000 -0.010 0.000 0.823 118 A HN 0.397 nan 8.150 nan 0.000 0.482 119 G N -1.414 107.382 108.800 -0.006 0.000 2.143 119 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.249 119 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.249 119 G C 0.013 174.908 174.900 -0.008 0.000 0.981 119 G CA 0.340 45.436 45.100 -0.006 0.000 0.665 119 G HN 0.439 nan 8.290 nan 0.000 0.528 120 L N 0.445 121.662 121.223 -0.009 0.000 2.325 120 L HA 0.563 4.898 4.340 -0.008 0.000 0.279 120 L C 1.099 177.963 176.870 -0.009 0.000 1.054 120 L CA -1.139 53.691 54.840 -0.017 0.000 0.804 120 L CB 1.349 43.393 42.059 -0.026 0.000 1.200 120 L HN 0.045 nan 8.230 nan 0.000 0.436 121 I N 1.812 122.374 120.570 -0.013 0.000 2.517 121 I HA -0.038 4.127 4.170 -0.008 0.000 0.285 121 I C 1.362 177.467 176.117 -0.019 0.000 1.106 121 I CA 0.236 61.543 61.300 0.013 0.000 1.402 121 I CB 1.218 39.234 38.000 0.027 0.000 1.399 121 I HN 0.788 nan 8.210 nan 0.000 0.535 122 T N 1.746 116.299 114.554 -0.000 0.000 3.040 122 T HA 0.183 4.528 4.350 -0.008 0.000 0.252 122 T C 0.673 175.355 174.700 -0.029 0.000 1.064 122 T CA 0.097 62.184 62.100 -0.021 0.000 1.110 122 T CB 0.173 69.035 68.868 -0.010 0.000 0.921 122 T HN 0.526 nan 8.240 nan 0.000 0.480 123 N N 0.594 119.289 118.700 -0.009 0.000 2.287 123 N HA 0.449 5.184 4.740 -0.008 0.000 0.289 123 N C -1.925 173.559 175.510 -0.043 0.000 1.066 123 N CA -0.397 52.634 53.050 -0.031 0.000 0.841 123 N CB 2.528 41.005 38.487 -0.016 0.000 1.599 123 N HN 0.256 nan 8.380 nan 0.000 0.476 124 M N 2.150 121.686 119.600 -0.107 0.000 2.263 124 M HA 0.435 4.910 4.480 -0.008 0.000 0.295 124 M C -1.717 174.502 176.300 -0.134 0.000 1.028 124 M CA -0.445 54.724 55.300 -0.218 0.000 0.921 124 M CB 1.806 34.284 32.600 -0.202 0.000 1.601 124 M HN 0.402 nan 8.290 nan 0.000 0.440 125 R N 2.957 123.387 120.500 -0.116 0.000 2.538 125 R HA 0.640 4.975 4.340 -0.008 0.000 0.292 125 R C -0.558 175.627 176.300 -0.191 0.000 1.008 125 R CA -0.923 55.085 56.100 -0.153 0.000 0.896 125 R CB 2.280 32.473 30.300 -0.179 0.000 1.187 125 R HN 0.857 nan 8.270 nan 0.000 0.440 126 G N 1.889 110.489 108.800 -0.333 0.000 2.416 126 G HA2 0.422 4.377 3.960 -0.008 0.000 0.324 126 G HA3 0.422 4.377 3.960 -0.008 0.000 0.324 126 G C -1.083 173.424 174.900 -0.656 0.000 1.194 126 G CA -0.432 44.314 45.100 -0.590 0.000 0.922 126 G HN 0.480 nan 8.290 nan 0.000 0.467 127 Y N 3.445 123.502 120.300 -0.406 0.000 2.751 127 Y HA 0.407 4.951 4.550 -0.010 0.000 0.333 127 Y C 0.232 176.091 175.900 -0.068 0.000 1.122 127 Y CA -0.550 57.411 58.100 -0.232 0.000 1.367 127 Y CB 0.150 38.519 38.460 -0.151 0.000 1.242 127 Y HN 0.636 nan 8.280 nan 0.000 0.505 128 W N 2.206 123.433 121.300 -0.122 0.000 2.989 128 W HA 0.524 5.178 4.660 -0.011 0.000 0.344 128 W C -1.969 174.523 176.519 -0.046 0.000 1.233 128 W CA -1.140 56.170 57.345 -0.057 0.000 1.187 128 W CB 1.333 30.768 29.460 -0.040 0.000 1.443 128 W HN 0.416 nan 8.180 nan 0.000 0.573 129 N N -0.733 118.124 118.700 0.262 0.000 2.732 129 N HA 0.401 5.136 4.740 -0.008 0.000 0.259 129 N C -0.161 175.551 175.510 0.336 0.000 1.402 129 N CA -0.953 52.147 53.050 0.082 0.000 0.829 129 N CB 1.440 39.914 38.487 -0.021 0.000 1.495 129 N HN 0.365 nan 8.380 nan 0.000 0.511 130 L N -0.427 120.940 121.223 0.241 0.000 2.191 130 L HA -0.097 4.238 4.340 -0.008 0.000 0.212 130 L C 0.636 177.639 176.870 0.222 0.000 1.103 130 L CA 1.294 56.310 54.840 0.292 0.000 0.769 130 L CB -0.401 41.790 42.059 0.219 0.000 0.908 130 L HN 0.603 nan 8.230 nan 0.000 0.438 131 D N 0.013 120.508 120.400 0.158 0.000 2.264 131 D HA -0.149 4.486 4.640 -0.008 0.000 0.208 131 D C 2.094 178.457 176.300 0.106 0.000 0.966 131 D CA 1.133 55.206 54.000 0.123 0.000 0.864 131 D CB -0.031 40.819 40.800 0.084 0.000 0.933 131 D HN 0.493 nan 8.370 nan 0.000 0.499 132 M N -1.618 118.052 119.600 0.117 0.000 2.428 132 M HA 0.251 4.726 4.480 -0.008 0.000 0.239 132 M C 0.803 177.101 176.300 -0.003 0.000 1.121 132 M CA -0.083 55.262 55.300 0.075 0.000 1.019 132 M CB 0.162 32.824 32.600 0.104 0.000 1.485 132 M HN -0.165 nan 8.290 nan 0.000 0.484 133 M N 3.409 122.985 119.600 -0.040 0.000 2.238 133 M HA 0.167 4.642 4.480 -0.008 0.000 0.347 133 M C -0.020 175.927 176.300 -0.588 0.000 1.173 133 M CA 0.455 55.575 55.300 -0.301 0.000 1.147 133 M CB 0.904 33.338 32.600 -0.276 0.000 1.547 133 M HN 0.403 nan 8.290 nan 0.000 0.455 134 T N 0.817 114.957 114.554 -0.690 0.000 2.940 134 T HA 0.784 5.129 4.350 -0.008 0.000 0.288 134 T C -0.845 173.304 174.700 -0.919 0.000 1.045 134 T CA -0.756 60.942 62.100 -0.669 0.000 1.018 134 T CB 1.289 70.017 68.868 -0.234 0.000 1.151 134 T HN 0.501 nan 8.240 nan 0.000 0.529 135 F N -0.836 119.121 119.950 0.011 0.000 2.643 135 F HA 0.725 5.247 4.527 -0.008 0.000 0.314 135 F C 1.041 176.851 175.800 0.016 0.000 1.096 135 F CA -0.135 57.866 58.000 0.003 0.000 0.953 135 F CB 1.405 40.405 39.000 0.000 0.000 1.345 135 F HN 1.224 nan 8.300 nan 0.000 0.468 136 G N 0.000 108.924 108.800 0.207 0.000 5.446 136 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 136 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 136 G CA 0.000 45.180 45.100 0.133 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925