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 3bad_1_B DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT AGLLYGSQTP NEECLFLERL EENGYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.606 176.600 0.011 0.000 0.988 10 K CA 0.000 56.294 56.287 0.012 0.000 0.838 10 K CB 0.000 32.506 32.500 0.009 0.000 1.064 11 P HA 0.180 nan 4.420 nan 0.000 0.269 11 P C -0.723 176.575 177.300 -0.004 0.000 1.209 11 P CA -0.062 63.033 63.100 -0.009 0.000 0.776 11 P CB 0.825 32.510 31.700 -0.024 0.000 0.876 12 K N 1.619 122.019 120.400 0.001 0.000 2.409 12 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 12 K C -0.364 176.247 176.600 0.017 0.000 1.036 12 K CA -0.996 55.302 56.287 0.019 0.000 0.871 12 K CB 1.629 34.160 32.500 0.051 0.000 1.374 12 K HN 0.423 nan 8.250 nan 0.000 0.459 13 L N 1.755 123.008 121.223 0.050 0.000 2.329 13 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 13 L C -0.396 176.623 176.870 0.248 0.000 1.014 13 L CA -0.915 53.979 54.840 0.089 0.000 0.814 13 L CB 1.214 43.251 42.059 -0.036 0.000 1.257 13 L HN 0.267 nan 8.230 nan 0.000 0.424 14 L N 3.695 125.098 121.223 0.300 0.000 2.272 14 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 14 L C -0.863 176.377 176.870 0.616 0.000 1.045 14 L CA -0.527 54.543 54.840 0.383 0.000 0.842 14 L CB 0.744 42.870 42.059 0.111 0.000 1.224 14 L HN 0.480 nan 8.230 nan 0.000 0.430 15 Y N 3.972 124.558 120.300 0.477 0.000 2.365 15 Y HA 0.237 4.787 4.550 -0.000 0.000 0.340 15 Y C 0.050 176.002 175.900 0.085 0.000 1.016 15 Y CA -0.361 57.873 58.100 0.224 0.000 1.196 15 Y CB 1.083 39.650 38.460 0.179 0.000 1.167 15 Y HN 0.596 nan 8.280 nan 0.000 0.509 16 C N 6.369 125.251 119.300 -0.698 0.000 2.369 16 C HA 0.296 4.756 4.460 -0.000 0.000 0.358 16 C C 1.644 175.974 174.990 -1.101 0.000 1.274 16 C CA 0.334 58.766 59.018 -0.977 0.000 1.935 16 C CB -0.496 26.724 27.740 -0.867 0.000 2.431 16 C HN 1.078 nan 8.230 nan 0.000 0.545 17 S N 4.503 119.720 115.700 -0.805 0.000 2.428 17 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 17 S C 1.676 176.013 174.600 -0.437 0.000 1.014 17 S CA 1.422 59.289 58.200 -0.555 0.000 0.957 17 S CB -0.455 62.334 63.200 -0.685 0.000 0.784 17 S HN 0.883 nan 8.310 nan 0.000 0.499 18 N N 2.914 121.343 118.700 -0.452 0.000 1.997 18 N HA -0.067 4.673 4.740 -0.000 0.000 0.198 18 N C 1.570 176.952 175.510 -0.213 0.000 1.063 18 N CA 2.197 55.066 53.050 -0.301 0.000 0.860 18 N CB -1.138 37.179 38.487 -0.283 0.000 1.063 18 N HN 0.549 nan 8.380 nan 0.000 0.424 19 G N -2.570 106.129 108.800 -0.168 0.000 3.277 19 G HA2 0.364 4.324 3.960 -0.000 0.000 0.243 19 G HA3 0.364 4.324 3.960 -0.000 0.000 0.243 19 G C 0.545 175.236 174.900 -0.348 0.000 1.107 19 G CA 0.329 45.363 45.100 -0.110 0.000 0.771 19 G HN 0.689 nan 8.290 nan 0.000 0.544 20 G N 0.256 108.778 108.800 -0.464 0.000 2.246 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 20 G C -0.077 174.396 174.900 -0.712 0.000 1.055 20 G CA 0.248 44.979 45.100 -0.616 0.000 0.851 20 G HN 0.721 nan 8.290 nan 0.000 0.500 21 H N -1.484 117.216 119.070 -0.616 0.000 2.502 21 H HA 0.669 5.225 4.556 -0.000 0.000 0.338 21 H C -0.166 174.893 175.328 -0.448 0.000 1.155 21 H CA -0.631 55.164 56.048 -0.422 0.000 1.237 21 H CB 0.844 30.487 29.762 -0.198 0.000 1.534 21 H HN 0.114 nan 8.280 nan 0.000 0.523 22 F N 1.696 121.762 119.950 0.194 0.000 2.410 22 F HA 0.152 4.679 4.527 -0.000 0.000 0.349 22 F C 0.025 175.919 175.800 0.156 0.000 1.117 22 F CA -0.894 57.219 58.000 0.188 0.000 1.104 22 F CB 0.551 39.653 39.000 0.169 0.000 1.122 22 F HN 0.294 nan 8.300 nan 0.000 0.483 23 L N 4.953 126.374 121.223 0.331 0.000 2.525 23 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 23 L C 0.066 177.011 176.870 0.125 0.000 1.218 23 L CA 0.586 55.527 54.840 0.167 0.000 0.878 23 L CB -0.019 42.047 42.059 0.013 0.000 1.127 23 L HN 0.738 nan 8.230 nan 0.000 0.492 24 R N 5.200 125.747 120.500 0.078 0.000 2.621 24 R HA 0.615 4.955 4.340 -0.000 0.000 0.284 24 R C -1.622 174.691 176.300 0.021 0.000 0.998 24 R CA -0.670 55.474 56.100 0.073 0.000 0.895 24 R CB 1.127 31.491 30.300 0.107 0.000 1.195 24 R HN 0.708 nan 8.270 nan 0.000 0.450 25 I N 6.212 126.790 120.570 0.013 0.000 2.390 25 I HA 0.254 4.424 4.170 -0.000 0.000 0.283 25 I C -0.100 175.964 176.117 -0.089 0.000 1.016 25 I CA -0.697 60.586 61.300 -0.029 0.000 1.151 25 I CB 1.529 39.508 38.000 -0.035 0.000 1.293 25 I HN 0.451 nan 8.210 nan 0.000 0.458 26 L N 7.762 128.905 121.223 -0.134 0.000 2.453 26 L HA 0.254 4.594 4.340 -0.000 0.000 0.261 26 L C -0.891 175.817 176.870 -0.270 0.000 1.179 26 L CA -1.353 53.310 54.840 -0.295 0.000 0.813 26 L CB 0.440 42.391 42.059 -0.180 0.000 1.110 26 L HN 0.374 nan 8.230 nan 0.000 0.466 27 P HA -0.191 nan 4.420 nan 0.000 0.221 27 P C 0.399 177.654 177.300 -0.075 0.000 1.145 27 P CA 1.266 64.264 63.100 -0.170 0.000 0.795 27 P CB -0.049 31.571 31.700 -0.133 0.000 0.775 28 D N -1.453 118.904 120.400 -0.071 0.000 2.319 28 D HA 0.111 4.751 4.640 -0.000 0.000 0.230 28 D C 1.429 177.730 176.300 0.002 0.000 1.094 28 D CA 0.288 54.273 54.000 -0.024 0.000 0.856 28 D CB -0.975 39.812 40.800 -0.021 0.000 0.915 28 D HN 0.244 nan 8.370 nan 0.000 0.517 29 G N 0.316 109.116 108.800 -0.001 0.000 2.184 29 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 29 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 29 G C 0.503 175.440 174.900 0.062 0.000 0.975 29 G CA 0.620 45.751 45.100 0.051 0.000 0.642 29 G HN 0.771 nan 8.290 nan 0.000 0.536 30 T N -1.540 113.026 114.554 0.020 0.000 2.913 30 T HA 0.626 4.976 4.350 -0.000 0.000 0.297 30 T C 0.052 174.756 174.700 0.007 0.000 1.029 30 T CA -0.218 61.895 62.100 0.022 0.000 1.104 30 T CB 2.732 71.601 68.868 0.001 0.000 0.964 30 T HN 0.810 nan 8.240 nan 0.000 0.532 31 V N 3.849 123.771 119.914 0.014 0.000 2.604 31 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 31 V C -0.532 175.556 176.094 -0.009 0.000 1.043 31 V CA -0.564 61.734 62.300 -0.003 0.000 0.888 31 V CB 1.529 33.349 31.823 -0.005 0.000 0.995 31 V HN 1.252 nan 8.190 nan 0.000 0.429 32 D N 2.925 123.318 120.400 -0.011 0.000 3.182 32 D HA 0.525 5.165 4.640 -0.000 0.000 0.352 32 D C -0.331 175.963 176.300 -0.009 0.000 1.421 32 D CA -0.080 53.904 54.000 -0.027 0.000 0.912 32 D CB 1.443 42.221 40.800 -0.035 0.000 1.461 32 D HN 0.756 nan 8.370 nan 0.000 0.548 33 G N -1.721 107.047 108.800 -0.053 0.000 2.574 33 G HA2 0.591 4.551 3.960 -0.000 0.000 0.299 33 G HA3 0.591 4.551 3.960 -0.000 0.000 0.299 33 G C -1.376 173.581 174.900 0.094 0.000 1.298 33 G CA -0.407 44.696 45.100 0.005 0.000 0.952 33 G HN 0.584 nan 8.290 nan 0.000 0.477 34 T N -1.151 113.565 114.554 0.271 0.000 2.889 34 T HA 0.424 4.774 4.350 -0.000 0.000 0.315 34 T C 0.490 175.383 174.700 0.321 0.000 1.291 34 T CA -0.628 61.664 62.100 0.320 0.000 1.028 34 T CB 1.678 70.680 68.868 0.223 0.000 1.235 34 T HN 0.406 nan 8.240 nan 0.000 0.491 35 R N 0.809 121.433 120.500 0.207 0.000 2.280 35 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 35 R C -0.160 176.306 176.300 0.277 0.000 0.935 35 R CA -0.111 56.065 56.100 0.127 0.000 1.033 35 R CB 0.093 30.367 30.300 -0.043 0.000 0.964 35 R HN 0.541 nan 8.270 nan 0.000 0.489 36 D N 1.324 121.864 120.400 0.233 0.000 2.342 36 D HA -0.010 4.630 4.640 -0.000 0.000 0.260 36 D C 0.647 177.048 176.300 0.168 0.000 1.278 36 D CA 0.176 54.279 54.000 0.172 0.000 0.910 36 D CB 0.674 41.544 40.800 0.117 0.000 1.079 36 D HN -0.058 nan 8.370 nan 0.000 0.496 37 R N 1.624 122.197 120.500 0.121 0.000 2.285 37 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 37 R C 1.786 178.034 176.300 -0.086 0.000 1.068 37 R CA 1.070 57.133 56.100 -0.062 0.000 1.004 37 R CB 0.017 30.286 30.300 -0.051 0.000 0.873 37 R HN 0.452 nan 8.270 nan 0.000 0.467 38 S N -0.132 115.555 115.700 -0.023 0.000 2.575 38 S HA -0.015 4.455 4.470 -0.000 0.000 0.215 38 S C 0.475 175.054 174.600 -0.036 0.000 0.966 38 S CA -0.448 57.731 58.200 -0.036 0.000 0.911 38 S CB 0.095 63.285 63.200 -0.016 0.000 0.780 38 S HN 0.077 nan 8.310 nan 0.000 0.514 39 D N 2.193 122.585 120.400 -0.013 0.000 2.450 39 D HA 0.001 4.641 4.640 -0.000 0.000 0.247 39 D C 0.758 177.016 176.300 -0.070 0.000 1.162 39 D CA 0.197 54.198 54.000 0.001 0.000 0.879 39 D CB 0.838 41.681 40.800 0.072 0.000 1.163 39 D HN 0.278 nan 8.370 nan 0.000 0.472 40 Q N 2.535 122.239 119.800 -0.161 0.000 2.500 40 Q HA -0.121 4.219 4.340 -0.000 0.000 0.213 40 Q C 0.483 176.226 176.000 -0.429 0.000 0.974 40 Q CA 0.939 56.549 55.803 -0.321 0.000 0.918 40 Q CB 0.123 28.595 28.738 -0.444 0.000 0.980 40 Q HN 0.610 nan 8.270 nan 0.000 0.505 41 H N -0.321 118.742 119.070 -0.012 0.000 2.528 41 H HA 0.194 4.750 4.556 -0.000 0.000 0.282 41 H C 1.530 176.851 175.328 -0.012 0.000 1.097 41 H CA -0.007 56.033 56.048 -0.014 0.000 1.121 41 H CB 0.417 30.177 29.762 -0.003 0.000 1.590 41 H HN 0.286 nan 8.280 nan 0.000 0.553 42 I N -2.075 118.525 120.570 0.049 0.000 4.057 42 I HA 0.189 4.359 4.170 -0.000 0.000 0.334 42 I C -0.111 175.997 176.117 -0.014 0.000 1.308 42 I CA -0.252 61.071 61.300 0.038 0.000 1.125 42 I CB 0.207 38.231 38.000 0.040 0.000 1.034 42 I HN -0.173 nan 8.210 nan 0.000 0.401 43 Q N 3.291 123.066 119.800 -0.041 0.000 2.307 43 Q HA 0.527 4.867 4.340 -0.000 0.000 0.261 43 Q C -0.947 175.026 176.000 -0.044 0.000 1.051 43 Q CA 0.211 55.982 55.803 -0.054 0.000 0.911 43 Q CB 1.392 30.091 28.738 -0.066 0.000 1.227 43 Q HN 0.463 nan 8.270 nan 0.000 0.418 44 L N 2.071 123.270 121.223 -0.041 0.000 2.334 44 L HA 0.410 4.750 4.340 -0.000 0.000 0.276 44 L C -0.031 176.813 176.870 -0.044 0.000 1.014 44 L CA -0.938 53.869 54.840 -0.055 0.000 0.815 44 L CB 1.721 43.739 42.059 -0.068 0.000 1.268 44 L HN 0.461 nan 8.230 nan 0.000 0.428 45 Q N 2.867 122.635 119.800 -0.054 0.000 2.333 45 Q HA 0.499 4.838 4.340 -0.000 0.000 0.265 45 Q C -1.248 174.755 176.000 0.006 0.000 0.989 45 Q CA -0.830 54.959 55.803 -0.024 0.000 0.842 45 Q CB 2.157 30.875 28.738 -0.035 0.000 1.262 45 Q HN 0.407 nan 8.270 nan 0.000 0.451 46 L N 1.852 123.097 121.223 0.037 0.000 2.343 46 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 46 L C -0.051 176.889 176.870 0.116 0.000 1.056 46 L CA -0.033 54.855 54.840 0.080 0.000 0.804 46 L CB 1.776 43.881 42.059 0.076 0.000 1.203 46 L HN 0.636 nan 8.230 nan 0.000 0.440 47 S N 0.794 116.597 115.700 0.172 0.000 2.572 47 S HA 0.838 5.308 4.470 -0.000 0.000 0.274 47 S C -0.819 173.880 174.600 0.166 0.000 1.150 47 S CA -0.769 57.539 58.200 0.180 0.000 0.944 47 S CB 1.644 64.987 63.200 0.239 0.000 1.071 47 S HN 0.755 nan 8.310 nan 0.000 0.479 48 A N 2.199 125.086 122.820 0.111 0.000 2.366 48 A HA 0.456 4.776 4.320 -0.000 0.000 0.322 48 A C 1.078 178.690 177.584 0.047 0.000 1.397 48 A CA -0.548 51.525 52.037 0.060 0.000 0.984 48 A CB 0.025 19.056 19.000 0.052 0.000 1.149 48 A HN 1.015 nan 8.150 nan 0.000 0.540 49 E N 2.297 122.493 120.200 -0.006 0.000 2.012 49 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 49 E C 0.843 177.443 176.600 -0.000 0.000 1.007 49 E CA 1.641 58.049 56.400 0.013 0.000 0.816 49 E CB 0.123 29.765 29.700 -0.097 0.000 0.762 49 E HN 0.620 nan 8.360 nan 0.000 0.451 50 S N -1.180 114.499 115.700 -0.034 0.000 2.745 50 S HA 0.355 4.825 4.470 -0.000 0.000 0.306 50 S C -0.836 173.756 174.600 -0.013 0.000 1.137 50 S CA -0.730 57.459 58.200 -0.019 0.000 0.900 50 S CB 1.663 64.844 63.200 -0.032 0.000 1.176 50 S HN 0.040 nan 8.310 nan 0.000 0.520 51 V N 2.739 122.649 119.914 -0.007 0.000 2.475 51 V HA 0.369 4.489 4.120 -0.000 0.000 0.292 51 V C 1.719 177.810 176.094 -0.004 0.000 1.003 51 V CA 1.227 63.526 62.300 -0.001 0.000 1.120 51 V CB -0.504 31.319 31.823 -0.001 0.000 0.937 51 V HN 1.419 nan 8.190 nan 0.000 0.476 52 G N 3.702 112.506 108.800 0.006 0.000 2.179 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 52 G C -0.005 174.900 174.900 0.009 0.000 0.977 52 G CA 0.254 45.359 45.100 0.009 0.000 0.641 52 G HN 0.717 nan 8.290 nan 0.000 0.533 53 E N -0.098 120.095 120.200 -0.011 0.000 2.171 53 E HA 0.616 4.966 4.350 -0.000 0.000 0.271 53 E C 0.012 176.577 176.600 -0.057 0.000 0.916 53 E CA -0.469 55.905 56.400 -0.044 0.000 0.774 53 E CB 2.776 32.413 29.700 -0.106 0.000 1.128 53 E HN 0.846 nan 8.360 nan 0.000 0.403 54 V N -0.288 119.607 119.914 -0.032 0.000 3.159 54 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 54 V C -1.513 174.555 176.094 -0.044 0.000 1.190 54 V CA -0.942 61.351 62.300 -0.012 0.000 1.037 54 V CB 1.318 33.230 31.823 0.148 0.000 1.060 54 V HN 0.539 nan 8.190 nan 0.000 0.437 55 Y N 1.513 121.924 120.300 0.185 0.000 2.420 55 Y HA 0.780 5.330 4.550 -0.000 0.000 0.334 55 Y C 0.077 176.083 175.900 0.177 0.000 1.094 55 Y CA -1.242 57.002 58.100 0.240 0.000 1.126 55 Y CB 1.984 40.617 38.460 0.288 0.000 1.217 55 Y HN 0.588 nan 8.280 nan 0.000 0.462 56 I N 3.558 124.325 120.570 0.327 0.000 2.437 56 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 56 I C -0.576 175.534 176.117 -0.011 0.000 1.028 56 I CA -0.585 60.749 61.300 0.056 0.000 1.142 56 I CB 1.033 38.942 38.000 -0.152 0.000 1.266 56 I HN 0.390 nan 8.210 nan 0.000 0.461 57 K N 4.495 124.817 120.400 -0.131 0.000 2.182 57 K HA 0.450 4.770 4.320 -0.000 0.000 0.262 57 K C -0.140 176.316 176.600 -0.239 0.000 0.957 57 K CA -0.441 55.618 56.287 -0.380 0.000 0.842 57 K CB 1.752 33.836 32.500 -0.693 0.000 1.099 57 K HN 0.499 nan 8.250 nan 0.000 0.438 58 S N 2.348 117.918 115.700 -0.217 0.000 2.481 58 S HA 0.006 4.476 4.470 -0.000 0.000 0.276 58 S C 1.179 175.713 174.600 -0.111 0.000 1.247 58 S CA -0.073 58.061 58.200 -0.109 0.000 1.053 58 S CB 0.703 63.873 63.200 -0.049 0.000 0.925 58 S HN 0.742 nan 8.310 nan 0.000 0.491 59 T N 2.205 116.712 114.554 -0.078 0.000 2.904 59 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 59 T C 1.450 176.121 174.700 -0.047 0.000 1.059 59 T CA 1.160 63.218 62.100 -0.070 0.000 1.137 59 T CB -0.454 68.379 68.868 -0.058 0.000 0.879 59 T HN 0.662 nan 8.240 nan 0.000 0.467 60 E N 1.870 122.054 120.200 -0.027 0.000 2.204 60 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 60 E C 1.999 178.624 176.600 0.041 0.000 0.989 60 E CA 1.661 58.055 56.400 -0.010 0.000 0.824 60 E CB -0.206 29.468 29.700 -0.045 0.000 0.756 60 E HN 0.822 nan 8.360 nan 0.000 0.477 61 T N -5.987 108.593 114.554 0.043 0.000 3.041 61 T HA 0.330 4.680 4.350 -0.000 0.000 0.276 61 T C 1.410 176.101 174.700 -0.016 0.000 0.948 61 T CA 0.337 62.457 62.100 0.034 0.000 0.885 61 T CB 0.572 69.472 68.868 0.053 0.000 1.175 61 T HN 0.233 nan 8.240 nan 0.000 0.529 62 G N 1.740 110.498 108.800 -0.071 0.000 2.168 62 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 62 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 62 G C -0.121 174.661 174.900 -0.197 0.000 0.977 62 G CA 0.329 45.345 45.100 -0.140 0.000 0.659 62 G HN 0.728 nan 8.290 nan 0.000 0.533 63 Q N -0.767 118.956 119.800 -0.129 0.000 2.340 63 Q HA 0.542 4.882 4.340 -0.000 0.000 0.249 63 Q C -0.549 175.339 176.000 -0.187 0.000 0.957 63 Q CA -0.239 55.527 55.803 -0.062 0.000 0.882 63 Q CB 0.689 29.426 28.738 -0.003 0.000 1.235 63 Q HN 0.417 nan 8.270 nan 0.000 0.439 64 Y N 0.909 121.192 120.300 -0.027 0.000 2.330 64 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 64 Y C -0.057 175.819 175.900 -0.040 0.000 1.036 64 Y CA -0.922 57.167 58.100 -0.018 0.000 1.125 64 Y CB 0.822 39.269 38.460 -0.022 0.000 1.194 64 Y HN 0.513 nan 8.280 nan 0.000 0.469 65 L N 3.397 124.688 121.223 0.113 0.000 2.490 65 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 65 L C -0.172 176.823 176.870 0.208 0.000 1.201 65 L CA 0.452 55.324 54.840 0.052 0.000 0.869 65 L CB -0.183 41.837 42.059 -0.066 0.000 1.123 65 L HN 0.757 nan 8.230 nan 0.000 0.484 66 A N 6.178 128.988 122.820 -0.017 0.000 2.606 66 A HA 0.711 5.031 4.320 -0.000 0.000 0.293 66 A C -1.254 176.331 177.584 0.001 0.000 1.082 66 A CA -0.671 51.312 52.037 -0.090 0.000 0.685 66 A CB 1.370 20.001 19.000 -0.616 0.000 1.284 66 A HN 0.750 nan 8.150 nan 0.000 0.408 67 M N 2.360 122.079 119.600 0.199 0.000 2.197 67 M HA 0.428 4.908 4.480 -0.000 0.000 0.301 67 M C -1.139 175.415 176.300 0.423 0.000 0.987 67 M CA -0.580 54.923 55.300 0.338 0.000 0.921 67 M CB 1.327 34.166 32.600 0.398 0.000 1.569 67 M HN 0.979 nan 8.290 nan 0.000 0.431 68 D N 2.297 122.973 120.400 0.461 0.000 2.478 68 D HA 0.187 4.827 4.640 -0.000 0.000 0.269 68 D C 1.022 177.505 176.300 0.305 0.000 1.232 68 D CA 0.099 54.321 54.000 0.370 0.000 1.059 68 D CB 0.318 41.232 40.800 0.190 0.000 1.104 68 D HN 0.689 nan 8.370 nan 0.000 0.566 69 T N -4.003 110.716 114.554 0.275 0.000 3.007 69 T HA 0.025 4.375 4.350 -0.000 0.000 0.270 69 T C 1.618 176.460 174.700 0.236 0.000 1.107 69 T CA 0.744 63.026 62.100 0.303 0.000 1.118 69 T CB -0.535 68.482 68.868 0.248 0.000 0.889 69 T HN 0.510 nan 8.240 nan 0.000 0.506 70 A N 0.580 123.466 122.820 0.110 0.000 2.251 70 A HA 0.614 4.934 4.320 -0.000 0.000 0.209 70 A C 1.996 179.488 177.584 -0.153 0.000 1.187 70 A CA 0.430 52.477 52.037 0.018 0.000 0.823 70 A CB -1.040 17.960 19.000 0.001 0.000 0.846 70 A HN 1.303 nan 8.150 nan 0.000 0.486 71 G N -1.104 107.560 108.800 -0.227 0.000 2.148 71 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 71 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 71 G C 0.048 174.787 174.900 -0.267 0.000 0.981 71 G CA 0.373 45.100 45.100 -0.622 0.000 0.670 71 G HN 0.448 nan 8.290 nan 0.000 0.528 72 L N 0.406 121.591 121.223 -0.064 0.000 2.350 72 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 72 L C 1.058 178.024 176.870 0.161 0.000 1.099 72 L CA -0.906 53.949 54.840 0.024 0.000 0.808 72 L CB 1.156 43.235 42.059 0.033 0.000 1.149 72 L HN 0.025 nan 8.230 nan 0.000 0.442 73 L N 3.583 124.886 121.223 0.132 0.000 2.350 73 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 73 L C -0.618 176.387 176.870 0.226 0.000 1.099 73 L CA -0.401 54.534 54.840 0.158 0.000 0.808 73 L CB 0.793 42.891 42.059 0.066 0.000 1.149 73 L HN 0.514 nan 8.230 nan 0.000 0.442 74 Y N 0.152 120.501 120.300 0.082 0.000 2.670 74 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 74 Y C -0.299 175.649 175.900 0.079 0.000 1.185 74 Y CA -1.505 56.632 58.100 0.061 0.000 1.053 74 Y CB 1.269 39.763 38.460 0.057 0.000 1.298 74 Y HN 0.446 nan 8.280 nan 0.000 0.459 75 G N 1.065 109.926 108.800 0.102 0.000 2.347 75 G HA2 0.431 4.391 3.960 -0.000 0.000 0.314 75 G HA3 0.431 4.391 3.960 -0.000 0.000 0.314 75 G C -1.125 173.853 174.900 0.130 0.000 1.126 75 G CA -0.604 44.511 45.100 0.026 0.000 0.929 75 G HN 0.667 nan 8.290 nan 0.000 0.441 76 S N 1.909 117.639 115.700 0.049 0.000 2.452 76 S HA 0.163 4.633 4.470 -0.000 0.000 0.284 76 S C 1.297 176.020 174.600 0.205 0.000 1.171 76 S CA -0.533 57.780 58.200 0.189 0.000 1.064 76 S CB 1.187 64.454 63.200 0.111 0.000 0.967 76 S HN 0.648 nan 8.310 nan 0.000 0.484 77 Q N 2.229 122.134 119.800 0.175 0.000 2.364 77 Q HA 0.005 4.345 4.340 -0.000 0.000 0.207 77 Q C 0.522 176.621 176.000 0.165 0.000 0.970 77 Q CA 0.750 56.644 55.803 0.152 0.000 0.888 77 Q CB 0.216 29.014 28.738 0.100 0.000 0.951 77 Q HN 0.626 nan 8.270 nan 0.000 0.469 78 T N 1.279 115.897 114.554 0.107 0.000 2.848 78 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 78 T C -2.785 171.803 174.700 -0.187 0.000 0.995 78 T CA -2.657 59.431 62.100 -0.019 0.000 0.970 78 T CB 1.510 70.367 68.868 -0.018 0.000 0.976 78 T HN -0.146 nan 8.240 nan 0.000 0.441 79 P HA 0.260 nan 4.420 nan 0.000 0.271 79 P C -1.107 175.999 177.300 -0.324 0.000 1.220 79 P CA -0.113 62.520 63.100 -0.778 0.000 0.768 79 P CB 0.588 31.436 31.700 -1.419 0.000 0.848 80 N N 0.091 118.708 118.700 -0.138 0.000 3.344 80 N HA 0.100 4.840 4.740 -0.000 0.000 0.296 80 N C 0.754 176.283 175.510 0.032 0.000 1.571 80 N CA -0.826 52.207 53.050 -0.029 0.000 0.844 80 N CB 0.169 38.655 38.487 -0.001 0.000 1.718 80 N HN 0.283 nan 8.380 nan 0.000 0.589 81 E N -0.529 119.675 120.200 0.007 0.000 2.209 81 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 81 E C 0.350 176.912 176.600 -0.064 0.000 0.993 81 E CA 1.193 57.575 56.400 -0.029 0.000 0.819 81 E CB 0.007 29.680 29.700 -0.046 0.000 0.745 81 E HN 0.617 nan 8.360 nan 0.000 0.477 82 E N -0.898 119.294 120.200 -0.014 0.000 2.435 82 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 82 E C 1.494 178.012 176.600 -0.137 0.000 1.029 82 E CA 0.197 56.586 56.400 -0.018 0.000 0.865 82 E CB 0.246 30.038 29.700 0.153 0.000 0.833 82 E HN 0.329 nan 8.360 nan 0.000 0.510 83 C N 0.776 120.040 119.300 -0.060 0.000 2.697 83 C HA 0.220 4.680 4.460 -0.000 0.000 0.267 83 C C 0.983 175.950 174.990 -0.039 0.000 1.278 83 C CA -0.463 58.584 59.018 0.048 0.000 1.708 83 C CB -0.802 27.065 27.740 0.212 0.000 1.860 83 C HN 0.252 nan 8.230 nan 0.000 0.589 84 L N 1.156 122.189 121.223 -0.316 0.000 2.305 84 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 84 L C -0.722 175.787 176.870 -0.602 0.000 1.085 84 L CA 0.181 54.768 54.840 -0.423 0.000 0.813 84 L CB 0.603 42.447 42.059 -0.358 0.000 1.157 84 L HN 0.155 nan 8.230 nan 0.000 0.436 85 F N 3.095 123.017 119.950 -0.047 0.000 2.551 85 F HA 0.393 4.920 4.527 -0.000 0.000 0.316 85 F C -0.438 175.391 175.800 0.047 0.000 1.089 85 F CA -0.904 57.123 58.000 0.045 0.000 0.915 85 F CB 1.653 40.734 39.000 0.135 0.000 1.186 85 F HN 0.087 nan 8.300 nan 0.000 0.456 86 L N 2.385 123.733 121.223 0.208 0.000 2.278 86 L HA 0.232 4.572 4.340 -0.000 0.000 0.287 86 L C 0.174 177.091 176.870 0.078 0.000 1.072 86 L CA -0.295 54.600 54.840 0.091 0.000 0.819 86 L CB 0.596 42.664 42.059 0.016 0.000 1.176 86 L HN 0.577 nan 8.230 nan 0.000 0.435 87 E N 4.788 125.013 120.200 0.042 0.000 2.089 87 E HA 0.322 4.672 4.350 -0.000 0.000 0.284 87 E C -0.482 176.054 176.600 -0.107 0.000 1.023 87 E CA -0.598 55.728 56.400 -0.123 0.000 0.819 87 E CB 0.656 30.369 29.700 0.021 0.000 1.076 87 E HN 0.460 nan 8.360 nan 0.000 0.396 88 R N 4.398 124.809 120.500 -0.148 0.000 2.562 88 R HA 0.354 4.694 4.340 -0.000 0.000 0.298 88 R C -1.459 174.831 176.300 -0.018 0.000 0.961 88 R CA -0.855 55.224 56.100 -0.034 0.000 0.881 88 R CB 0.995 31.319 30.300 0.040 0.000 1.159 88 R HN 0.456 nan 8.270 nan 0.000 0.450 89 L N 3.611 124.848 121.223 0.023 0.000 2.264 89 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 89 L C -0.684 176.239 176.870 0.087 0.000 1.044 89 L CA 0.016 54.885 54.840 0.047 0.000 0.807 89 L CB 1.174 43.256 42.059 0.038 0.000 1.192 89 L HN 0.621 nan 8.230 nan 0.000 0.425 90 E N 3.501 123.772 120.200 0.118 0.000 2.349 90 E HA 0.082 4.432 4.350 -0.000 0.000 0.265 90 E C 0.862 177.529 176.600 0.112 0.000 1.064 90 E CA -0.278 56.211 56.400 0.149 0.000 0.886 90 E CB 0.848 30.646 29.700 0.163 0.000 1.036 90 E HN 0.664 nan 8.360 nan 0.000 0.413 91 E N 2.710 122.977 120.200 0.112 0.000 2.130 91 E HA -0.285 4.064 4.350 -0.000 0.000 0.196 91 E C 0.856 177.496 176.600 0.066 0.000 0.998 91 E CA 1.818 58.265 56.400 0.080 0.000 0.806 91 E CB -0.666 29.083 29.700 0.082 0.000 0.738 91 E HN 0.540 nan 8.360 nan 0.000 0.459 92 N N 0.711 119.466 118.700 0.091 0.000 2.443 92 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 92 N C 1.452 176.971 175.510 0.016 0.000 1.037 92 N CA 1.726 54.831 53.050 0.091 0.000 0.896 92 N CB -0.216 38.382 38.487 0.185 0.000 0.959 92 N HN 0.465 nan 8.380 nan 0.000 0.442 93 G N -2.703 106.098 108.800 0.002 0.000 2.211 93 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 93 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 93 G C -0.511 174.288 174.900 -0.168 0.000 0.997 93 G CA -0.217 44.815 45.100 -0.113 0.000 0.652 93 G HN 0.313 nan 8.290 nan 0.000 0.500 94 Y N 1.198 121.526 120.300 0.046 0.000 2.403 94 Y HA 0.588 5.138 4.550 -0.000 0.000 0.323 94 Y C 0.941 176.882 175.900 0.068 0.000 1.226 94 Y CA -0.519 57.621 58.100 0.066 0.000 1.235 94 Y CB 0.909 39.386 38.460 0.028 0.000 1.248 94 Y HN 0.146 nan 8.280 nan 0.000 0.489 95 N N -0.238 118.635 118.700 0.287 0.000 2.443 95 N HA 0.550 5.290 4.740 -0.000 0.000 0.293 95 N C -1.123 174.453 175.510 0.109 0.000 1.159 95 N CA -0.717 52.399 53.050 0.111 0.000 0.904 95 N CB 1.619 40.119 38.487 0.021 0.000 1.214 95 N HN 0.617 nan 8.380 nan 0.000 0.513 96 T N -1.375 113.147 114.554 -0.054 0.000 2.908 96 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 96 T C -1.295 173.242 174.700 -0.271 0.000 1.034 96 T CA -0.633 61.532 62.100 0.110 0.000 1.010 96 T CB 0.990 70.096 68.868 0.397 0.000 1.068 96 T HN 0.320 nan 8.240 nan 0.000 0.481 97 Y N 0.551 121.003 120.300 0.253 0.000 2.329 97 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 97 Y C -0.214 175.775 175.900 0.147 0.000 0.992 97 Y CA -1.141 57.031 58.100 0.119 0.000 1.151 97 Y CB 1.391 39.782 38.460 -0.115 0.000 1.150 97 Y HN 0.586 nan 8.280 nan 0.000 0.450 98 I N 2.017 122.700 120.570 0.189 0.000 2.412 98 I HA 0.275 4.445 4.170 -0.000 0.000 0.296 98 I C 0.314 176.597 176.117 0.278 0.000 0.987 98 I CA -0.937 60.387 61.300 0.040 0.000 1.180 98 I CB 1.871 39.691 38.000 -0.300 0.000 1.340 98 I HN 0.540 nan 8.210 nan 0.000 0.455 99 S N 5.292 121.184 115.700 0.320 0.000 2.544 99 S HA -0.026 4.444 4.470 -0.000 0.000 0.290 99 S C 1.125 175.703 174.600 -0.037 0.000 1.276 99 S CA 0.076 58.352 58.200 0.128 0.000 1.075 99 S CB 0.482 63.877 63.200 0.326 0.000 0.849 99 S HN 0.760 nan 8.310 nan 0.000 0.494 100 K N 4.146 124.435 120.400 -0.186 0.000 2.001 100 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 100 K C 2.119 178.607 176.600 -0.187 0.000 1.048 100 K CA 1.459 57.650 56.287 -0.161 0.000 0.932 100 K CB -0.306 32.082 32.500 -0.187 0.000 0.715 100 K HN 0.755 nan 8.250 nan 0.000 0.437 101 K N -0.209 120.046 120.400 -0.243 0.000 2.160 101 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 101 K C 0.741 176.991 176.600 -0.584 0.000 1.047 101 K CA 1.547 57.604 56.287 -0.384 0.000 0.930 101 K CB -0.007 32.245 32.500 -0.414 0.000 0.720 101 K HN 0.376 nan 8.250 nan 0.000 0.450 102 H N -1.398 117.552 119.070 -0.200 0.000 2.475 102 H HA 0.249 4.805 4.556 -0.000 0.000 0.276 102 H C 1.103 176.245 175.328 -0.310 0.000 1.126 102 H CA 0.356 56.182 56.048 -0.369 0.000 1.023 102 H CB 0.830 30.224 29.762 -0.614 0.000 1.669 102 H HN 0.255 nan 8.280 nan 0.000 0.573 103 A N 1.408 124.142 122.820 -0.144 0.000 1.917 103 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 103 A C 2.280 179.788 177.584 -0.125 0.000 1.182 103 A CA 1.948 53.914 52.037 -0.119 0.000 0.633 103 A CB -0.325 18.610 19.000 -0.109 0.000 0.819 103 A HN 0.528 nan 8.150 nan 0.000 0.448 104 E N 0.143 120.258 120.200 -0.141 0.000 2.171 104 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 104 E C 1.509 178.040 176.600 -0.116 0.000 0.997 104 E CA 1.685 58.015 56.400 -0.118 0.000 0.810 104 E CB -0.156 29.469 29.700 -0.125 0.000 0.738 104 E HN 0.667 nan 8.360 nan 0.000 0.467 105 K N -0.034 120.243 120.400 -0.205 0.000 2.404 105 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 105 K C -0.122 176.471 176.600 -0.012 0.000 1.023 105 K CA 0.318 56.483 56.287 -0.203 0.000 1.094 105 K CB 0.063 32.212 32.500 -0.585 0.000 0.841 105 K HN 0.197 nan 8.250 nan 0.000 0.523 106 N N 0.446 119.137 118.700 -0.013 0.000 2.727 106 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 106 N C -1.475 174.217 175.510 0.302 0.000 1.040 106 N CA -0.147 52.940 53.050 0.061 0.000 0.712 106 N CB -0.447 38.180 38.487 0.234 0.000 0.912 106 N HN 0.213 nan 8.380 nan 0.000 0.545 107 W N 1.461 122.772 121.300 0.017 0.000 2.433 107 W HA 0.388 5.048 4.660 -0.000 0.000 0.331 107 W C 0.234 176.820 176.519 0.111 0.000 1.110 107 W CA -0.498 56.920 57.345 0.123 0.000 1.450 107 W CB -0.710 28.805 29.460 0.091 0.000 1.348 107 W HN 0.061 nan 8.180 nan 0.000 0.415 108 F N 1.473 121.623 119.950 0.334 0.000 2.370 108 F HA 0.372 4.899 4.527 -0.000 0.000 0.324 108 F C 0.740 176.663 175.800 0.205 0.000 1.116 108 F CA -0.972 57.188 58.000 0.266 0.000 1.123 108 F CB 0.559 39.681 39.000 0.203 0.000 1.238 108 F HN -0.292 nan 8.300 nan 0.000 0.536 109 V N 1.337 121.478 119.914 0.379 0.000 2.583 109 V HA 0.680 4.800 4.120 -0.000 0.000 0.287 109 V C 0.361 176.657 176.094 0.336 0.000 1.051 109 V CA -0.136 62.266 62.300 0.170 0.000 1.010 109 V CB 0.761 32.487 31.823 -0.161 0.000 0.988 109 V HN 0.899 nan 8.190 nan 0.000 0.478 110 G N 3.958 112.914 108.800 0.261 0.000 2.703 110 G HA2 0.622 4.582 3.960 -0.000 0.000 0.294 110 G HA3 0.622 4.582 3.960 -0.000 0.000 0.294 110 G C -1.837 173.141 174.900 0.130 0.000 1.451 110 G CA -0.702 44.547 45.100 0.249 0.000 0.869 110 G HN 0.571 nan 8.290 nan 0.000 0.516 111 L N 1.286 122.525 121.223 0.026 0.000 2.362 111 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 111 L C 0.441 177.226 176.870 -0.142 0.000 0.998 111 L CA -0.926 53.875 54.840 -0.064 0.000 0.820 111 L CB 2.265 44.279 42.059 -0.074 0.000 1.270 111 L HN 0.452 nan 8.230 nan 0.000 0.415 112 K N 1.713 122.031 120.400 -0.136 0.000 2.132 112 K HA 0.182 4.502 4.320 -0.000 0.000 0.240 112 K C 0.780 177.301 176.600 -0.133 0.000 1.036 112 K CA -0.683 55.529 56.287 -0.125 0.000 0.888 112 K CB 0.787 33.227 32.500 -0.099 0.000 1.071 112 K HN 0.388 nan 8.250 nan 0.000 0.502 113 K N 1.275 121.628 120.400 -0.080 0.000 2.209 113 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 113 K C 1.282 177.910 176.600 0.046 0.000 1.048 113 K CA 1.681 57.960 56.287 -0.013 0.000 0.940 113 K CB -0.370 32.115 32.500 -0.025 0.000 0.729 113 K HN 0.585 nan 8.250 nan 0.000 0.451 114 N N -0.687 117.984 118.700 -0.049 0.000 2.461 114 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 114 N C 0.985 176.361 175.510 -0.224 0.000 1.134 114 N CA 0.905 53.925 53.050 -0.050 0.000 0.878 114 N CB 0.296 38.754 38.487 -0.047 0.000 0.972 114 N HN 0.175 nan 8.380 nan 0.000 0.456 115 G N -0.668 107.803 108.800 -0.549 0.000 2.176 115 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 115 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 115 G C 0.153 174.834 174.900 -0.365 0.000 0.979 115 G CA 0.416 44.976 45.100 -0.900 0.000 0.641 115 G HN 0.847 nan 8.290 nan 0.000 0.530 116 S N -0.486 115.084 115.700 -0.218 0.000 2.632 116 S HA 0.624 5.094 4.470 -0.000 0.000 0.267 116 S C 0.958 175.497 174.600 -0.101 0.000 1.276 116 S CA -0.140 57.987 58.200 -0.122 0.000 0.998 116 S CB 1.494 64.644 63.200 -0.084 0.000 0.953 116 S HN 1.631 nan 8.310 nan 0.000 0.547 117 C N 1.033 120.297 119.300 -0.060 0.000 2.405 117 C HA 0.666 5.125 4.460 -0.000 0.000 0.365 117 C C 0.116 175.085 174.990 -0.035 0.000 1.233 117 C CA -1.184 57.813 59.018 -0.034 0.000 2.230 117 C CB -0.568 27.164 27.740 -0.014 0.000 2.443 117 C HN 0.914 nan 8.230 nan 0.000 0.556 118 K N 1.152 121.538 120.400 -0.023 0.000 2.118 118 K HA 0.436 4.756 4.320 -0.000 0.000 0.264 118 K C 0.009 176.576 176.600 -0.056 0.000 1.000 118 K CA -0.297 55.968 56.287 -0.036 0.000 0.929 118 K CB 0.841 33.327 32.500 -0.024 0.000 1.021 118 K HN 0.643 nan 8.250 nan 0.000 0.463 119 R N 0.445 120.885 120.500 -0.101 0.000 2.357 119 R HA 0.073 4.412 4.340 -0.000 0.000 0.296 119 R C 1.419 177.534 176.300 -0.308 0.000 1.052 119 R CA -0.015 55.968 56.100 -0.196 0.000 0.988 119 R CB 1.051 31.229 30.300 -0.203 0.000 1.025 119 R HN 0.961 nan 8.270 nan 0.000 0.469 120 G N 4.661 113.137 108.800 -0.541 0.000 2.783 120 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.225 120 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.225 120 G C -0.810 173.637 174.900 -0.755 0.000 1.191 120 G CA 0.732 45.313 45.100 -0.864 0.000 0.774 120 G HN 0.541 nan 8.290 nan 0.000 0.632 121 P HA 0.003 nan 4.420 nan 0.000 0.234 121 P C 1.131 178.421 177.300 -0.016 0.000 1.167 121 P CA 0.591 63.604 63.100 -0.145 0.000 0.763 121 P CB 0.137 31.820 31.700 -0.029 0.000 0.835 122 R N 0.057 120.514 120.500 -0.072 0.000 2.317 122 R HA 0.122 4.461 4.340 -0.000 0.000 0.208 122 R C 1.183 177.526 176.300 0.072 0.000 0.914 122 R CA 0.519 56.619 56.100 0.001 0.000 1.060 122 R CB -0.743 29.535 30.300 -0.037 0.000 1.015 122 R HN 0.311 nan 8.270 nan 0.000 0.498 123 T N -0.315 114.305 114.554 0.110 0.000 2.945 123 T HA 0.492 4.842 4.350 -0.000 0.000 0.286 123 T C -0.179 174.684 174.700 0.272 0.000 1.025 123 T CA -0.642 61.543 62.100 0.141 0.000 1.039 123 T CB 2.046 71.029 68.868 0.192 0.000 1.068 123 T HN 0.385 nan 8.240 nan 0.000 0.497 124 H N 0.142 119.196 119.070 -0.027 0.000 3.094 124 H HA 0.188 4.744 4.556 -0.000 0.000 0.335 124 H C -2.003 173.175 175.328 -0.250 0.000 1.254 124 H CA -0.914 55.138 56.048 0.006 0.000 1.240 124 H CB 0.471 30.278 29.762 0.075 0.000 1.936 124 H HN 0.748 nan 8.280 nan 0.000 0.536 125 Y N 2.237 122.344 120.300 -0.322 0.000 2.784 125 Y HA 0.331 4.881 4.550 -0.000 0.000 0.355 125 Y C 0.986 176.729 175.900 -0.262 0.000 1.198 125 Y CA 2.238 60.103 58.100 -0.391 0.000 1.588 125 Y CB -0.395 38.049 38.460 -0.027 0.000 1.220 125 Y HN 1.001 nan 8.280 nan 0.000 0.517 126 G N 3.864 112.302 108.800 -0.604 0.000 3.609 126 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.219 126 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.219 126 G C -0.237 174.387 174.900 -0.459 0.000 0.951 126 G CA -0.543 44.321 45.100 -0.394 0.000 0.867 126 G HN 0.502 nan 8.290 nan 0.000 0.478 127 Q N 0.577 119.986 119.800 -0.651 0.000 2.312 127 Q HA 0.528 4.868 4.340 -0.000 0.000 0.236 127 Q C 0.591 176.339 176.000 -0.421 0.000 0.965 127 Q CA -0.180 55.347 55.803 -0.460 0.000 0.894 127 Q CB 1.271 29.740 28.738 -0.449 0.000 1.225 127 Q HN 0.192 nan 8.270 nan 0.000 0.478 128 K N 0.417 120.610 120.400 -0.344 0.000 2.365 128 K HA 0.017 4.336 4.320 -0.000 0.000 0.197 128 K C 1.714 178.058 176.600 -0.426 0.000 1.042 128 K CA 0.701 56.757 56.287 -0.386 0.000 0.987 128 K CB 0.090 32.397 32.500 -0.323 0.000 0.779 128 K HN 0.641 nan 8.250 nan 0.000 0.484 129 A N 1.948 124.558 122.820 -0.350 0.000 2.070 129 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 129 A C 2.034 179.430 177.584 -0.313 0.000 1.159 129 A CA 1.159 53.005 52.037 -0.318 0.000 0.656 129 A CB -0.703 18.174 19.000 -0.206 0.000 0.800 129 A HN 0.475 nan 8.150 nan 0.000 0.453 130 I N -3.344 117.051 120.570 -0.291 0.000 3.793 130 I HA 0.301 4.471 4.170 -0.000 0.000 0.315 130 I C -0.224 175.865 176.117 -0.046 0.000 1.275 130 I CA -0.167 61.084 61.300 -0.081 0.000 1.214 130 I CB -0.034 37.817 38.000 -0.248 0.000 1.018 130 I HN -0.021 nan 8.210 nan 0.000 0.439 131 L N 2.177 123.177 121.223 -0.371 0.000 2.260 131 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 131 L C -1.051 175.585 176.870 -0.391 0.000 1.057 131 L CA -0.205 54.444 54.840 -0.318 0.000 0.811 131 L CB 0.461 42.141 42.059 -0.632 0.000 1.184 131 L HN 0.010 nan 8.230 nan 0.000 0.429 132 F N 3.523 123.576 119.950 0.171 0.000 2.508 132 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 132 F C -0.216 175.856 175.800 0.454 0.000 1.090 132 F CA -0.775 57.399 58.000 0.290 0.000 0.945 132 F CB 1.959 41.140 39.000 0.302 0.000 1.156 132 F HN 0.196 nan 8.300 nan 0.000 0.463 133 L N 5.886 127.494 121.223 0.642 0.000 2.277 133 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 133 L C -2.663 174.438 176.870 0.385 0.000 1.028 133 L CA -2.355 52.752 54.840 0.445 0.000 0.835 133 L CB 0.902 43.197 42.059 0.394 0.000 1.215 133 L HN 0.229 nan 8.230 nan 0.000 0.425 134 P HA 0.278 nan 4.420 nan 0.000 0.276 134 P C -1.177 176.226 177.300 0.172 0.000 1.235 134 P CA 0.126 63.369 63.100 0.238 0.000 0.772 134 P CB 0.685 32.507 31.700 0.203 0.000 0.871 135 L N 6.038 127.359 121.223 0.163 0.000 2.365 135 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 135 L C -2.342 174.559 176.870 0.052 0.000 1.000 135 L CA -2.790 52.113 54.840 0.103 0.000 0.819 135 L CB 2.153 44.293 42.059 0.134 0.000 1.284 135 L HN 0.126 nan 8.230 nan 0.000 0.418 136 P HA 0.016 nan 4.420 nan 0.000 0.269 136 P C 0.482 177.772 177.300 -0.016 0.000 1.209 136 P CA -0.237 62.867 63.100 0.007 0.000 0.776 136 P CB 0.941 32.643 31.700 0.003 0.000 0.876 137 V N 0.331 120.230 119.914 -0.025 0.000 3.354 137 V HA 0.025 4.145 4.120 -0.000 0.000 0.258 137 V C 1.034 177.103 176.094 -0.041 0.000 1.159 137 V CA 1.464 63.735 62.300 -0.048 0.000 1.125 137 V CB -0.355 31.438 31.823 -0.051 0.000 0.774 137 V HN 0.773 nan 8.190 nan 0.000 0.464 138 S N 0.000 115.684 115.700 -0.027 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 138 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517