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 1bfg_1_A DATA FIRST_RESID 19 DATA SEQUENCE DPKRLYCKNG GFFLRIHPDG RVDGVREKSD PHIKLQLQAE ERGVVSIKGV DATA SEQUENCE SANRYLAMKE DGRLLASKSV TDECFFFERL ESNNYNTYRS RKYTSWYVAL DATA SEQUENCE KRTGQYKLGS KTGPGQKAIL FLPMSA 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.301 176.300 0.001 0.000 2.045 19 D CA 0.000 54.003 54.000 0.006 0.000 0.868 19 D CB 0.000 40.801 40.800 0.002 0.000 0.688 20 P HA 0.284 nan 4.420 nan 0.000 0.271 20 P C -0.581 176.709 177.300 -0.017 0.000 1.216 20 P CA 0.312 63.398 63.100 -0.023 0.000 0.771 20 P CB 1.063 32.741 31.700 -0.038 0.000 0.864 21 K N 2.275 122.666 120.400 -0.014 0.000 2.395 21 K HA 0.491 4.798 4.320 -0.021 0.000 0.245 21 K C 0.337 176.937 176.600 0.001 0.000 1.017 21 K CA -0.804 55.487 56.287 0.006 0.000 0.852 21 K CB 2.454 34.974 32.500 0.035 0.000 1.311 21 K HN 0.585 nan 8.250 nan 0.000 0.452 22 R N 0.649 121.176 120.500 0.045 0.000 2.670 22 R HA 0.537 4.864 4.340 -0.021 0.000 0.289 22 R C -0.643 175.821 176.300 0.273 0.000 0.965 22 R CA -0.807 55.348 56.100 0.091 0.000 0.899 22 R CB 0.754 31.011 30.300 -0.073 0.000 1.173 22 R HN 0.386 nan 8.270 nan 0.000 0.456 23 L N 3.775 125.192 121.223 0.323 0.000 2.264 23 L HA 0.317 4.644 4.340 -0.021 0.000 0.287 23 L C -0.876 176.368 176.870 0.624 0.000 1.039 23 L CA -1.028 54.041 54.840 0.382 0.000 0.829 23 L CB 0.682 42.774 42.059 0.055 0.000 1.211 23 L HN 0.618 nan 8.230 nan 0.000 0.427 24 Y N 3.885 124.447 120.300 0.437 0.000 2.393 24 Y HA 0.172 4.709 4.550 -0.022 0.000 0.338 24 Y C 0.167 176.141 175.900 0.124 0.000 1.029 24 Y CA -0.153 58.013 58.100 0.110 0.000 1.239 24 Y CB 0.996 39.457 38.460 0.002 0.000 1.170 24 Y HN 0.592 nan 8.280 nan 0.000 0.515 25 C N 8.123 127.163 119.300 -0.434 0.000 2.369 25 C HA 0.222 4.669 4.460 -0.021 0.000 0.358 25 C C 1.707 176.297 174.990 -0.667 0.000 1.274 25 C CA -0.644 57.969 59.018 -0.675 0.000 1.935 25 C CB -0.078 27.300 27.740 -0.603 0.000 2.431 25 C HN 1.146 nan 8.230 nan 0.000 0.545 26 K N 3.089 123.233 120.400 -0.426 0.000 2.209 26 K HA -0.120 4.188 4.320 -0.021 0.000 0.204 26 K C 0.751 177.186 176.600 -0.276 0.000 1.048 26 K CA 1.097 57.218 56.287 -0.277 0.000 0.940 26 K CB -0.140 32.111 32.500 -0.416 0.000 0.729 26 K HN 0.717 nan 8.250 nan 0.000 0.451 27 N N 0.209 118.735 118.700 -0.290 0.000 2.971 27 N HA 0.047 4.774 4.740 -0.021 0.000 0.294 27 N C 0.026 175.489 175.510 -0.078 0.000 1.210 27 N CA 0.912 53.860 53.050 -0.170 0.000 1.157 27 N CB 0.133 38.527 38.487 -0.155 0.000 1.450 27 N HN 0.409 nan 8.380 nan 0.000 0.527 28 G N 0.677 109.399 108.800 -0.130 0.000 2.232 28 G HA2 -0.183 3.765 3.960 -0.021 0.000 0.226 28 G HA3 -0.183 3.765 3.960 -0.021 0.000 0.226 28 G C 0.690 175.306 174.900 -0.473 0.000 0.996 28 G CA -0.027 44.980 45.100 -0.156 0.000 0.626 28 G HN 1.263 nan 8.290 nan 0.000 0.509 29 G N -0.725 107.718 108.800 -0.595 0.000 2.212 29 G HA2 -0.088 3.859 3.960 -0.021 0.000 0.255 29 G HA3 -0.088 3.859 3.960 -0.021 0.000 0.255 29 G C 0.113 174.402 174.900 -1.018 0.000 1.062 29 G CA 0.413 44.920 45.100 -0.988 0.000 0.815 29 G HN 1.213 nan 8.290 nan 0.000 0.497 30 F N -0.662 118.928 119.950 -0.600 0.000 2.379 30 F HA 0.747 5.261 4.527 -0.022 0.000 0.332 30 F C 0.758 176.319 175.800 -0.398 0.000 1.096 30 F CA -0.975 56.808 58.000 -0.361 0.000 1.105 30 F CB 0.834 39.745 39.000 -0.148 0.000 1.189 30 F HN 0.016 nan 8.300 nan 0.000 0.515 31 F N 2.617 122.696 119.950 0.215 0.000 2.394 31 F HA 0.374 4.895 4.527 -0.009 0.000 0.340 31 F C 0.019 175.935 175.800 0.193 0.000 1.105 31 F CA -0.878 57.243 58.000 0.201 0.000 1.124 31 F CB 0.931 40.028 39.000 0.161 0.000 1.145 31 F HN 0.165 nan 8.300 nan 0.000 0.505 32 L N 4.408 125.846 121.223 0.359 0.000 2.455 32 L HA 0.250 4.577 4.340 -0.021 0.000 0.272 32 L C -0.021 176.920 176.870 0.118 0.000 1.174 32 L CA 0.307 55.261 54.840 0.189 0.000 0.869 32 L CB 0.152 42.235 42.059 0.041 0.000 1.130 32 L HN 0.673 nan 8.230 nan 0.000 0.474 33 R N 5.522 126.065 120.500 0.071 0.000 2.494 33 R HA 0.631 4.958 4.340 -0.021 0.000 0.305 33 R C -1.416 174.841 176.300 -0.072 0.000 0.959 33 R CA -0.612 55.479 56.100 -0.014 0.000 0.864 33 R CB 1.003 31.275 30.300 -0.046 0.000 1.159 33 R HN 0.755 nan 8.270 nan 0.000 0.446 34 I N 5.015 125.523 120.570 -0.104 0.000 2.382 34 I HA 0.286 4.443 4.170 -0.021 0.000 0.285 34 I C 0.013 176.032 176.117 -0.165 0.000 1.007 34 I CA -0.798 60.451 61.300 -0.086 0.000 1.142 34 I CB 1.261 39.217 38.000 -0.073 0.000 1.289 34 I HN 0.531 nan 8.210 nan 0.000 0.453 35 H N 6.641 125.635 119.070 -0.126 0.000 2.551 35 H HA 0.158 4.703 4.556 -0.019 0.000 0.358 35 H C -1.621 173.570 175.328 -0.227 0.000 1.151 35 H CA -1.542 54.334 56.048 -0.287 0.000 1.374 35 H CB 1.155 30.795 29.762 -0.203 0.000 1.473 35 H HN 0.321 nan 8.280 nan 0.000 0.574 36 P HA -0.155 nan 4.420 nan 0.000 0.219 36 P C 0.829 178.112 177.300 -0.027 0.000 1.146 36 P CA 1.366 64.422 63.100 -0.073 0.000 0.808 36 P CB 0.157 31.820 31.700 -0.061 0.000 0.779 37 D N -2.246 118.143 120.400 -0.018 0.000 2.340 37 D HA 0.106 4.734 4.640 -0.021 0.000 0.220 37 D C 1.408 177.704 176.300 -0.006 0.000 1.039 37 D CA 0.520 54.510 54.000 -0.017 0.000 0.866 37 D CB -0.739 40.039 40.800 -0.036 0.000 0.913 37 D HN 0.219 nan 8.370 nan 0.000 0.523 38 G N 0.136 108.941 108.800 0.009 0.000 2.195 38 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.224 38 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.224 38 G C 0.303 175.220 174.900 0.027 0.000 0.990 38 G CA -0.244 44.864 45.100 0.014 0.000 0.639 38 G HN 0.433 nan 8.290 nan 0.000 0.514 39 R N -0.148 120.375 120.500 0.039 0.000 2.539 39 R HA 0.555 4.882 4.340 -0.021 0.000 0.275 39 R C -0.185 176.229 176.300 0.190 0.000 1.077 39 R CA -0.113 56.022 56.100 0.057 0.000 1.097 39 R CB 1.440 31.683 30.300 -0.096 0.000 1.018 39 R HN 0.097 nan 8.270 nan 0.000 0.483 40 V N 3.075 123.084 119.914 0.159 0.000 2.540 40 V HA 0.341 4.449 4.120 -0.021 0.000 0.302 40 V C -0.436 175.801 176.094 0.238 0.000 1.035 40 V CA -0.546 61.843 62.300 0.148 0.000 0.873 40 V CB 1.642 33.449 31.823 -0.026 0.000 0.992 40 V HN 1.000 nan 8.190 nan 0.000 0.428 41 D N 2.751 123.269 120.400 0.198 0.000 3.103 41 D HA 0.624 5.251 4.640 -0.021 0.000 0.337 41 D C -0.273 176.084 176.300 0.095 0.000 1.356 41 D CA -0.190 53.901 54.000 0.151 0.000 0.951 41 D CB 1.441 42.331 40.800 0.151 0.000 1.438 41 D HN 0.757 nan 8.370 nan 0.000 0.562 42 G N -1.284 107.523 108.800 0.013 0.000 2.563 42 G HA2 0.623 4.570 3.960 -0.021 0.000 0.302 42 G HA3 0.623 4.570 3.960 -0.021 0.000 0.302 42 G C -1.537 173.495 174.900 0.220 0.000 1.301 42 G CA -0.771 44.376 45.100 0.077 0.000 0.965 42 G HN 0.655 nan 8.290 nan 0.000 0.480 43 V N 1.168 121.347 119.914 0.442 0.000 3.087 43 V HA 0.543 4.650 4.120 -0.021 0.000 0.306 43 V C 0.387 176.766 176.094 0.475 0.000 1.187 43 V CA -0.882 61.692 62.300 0.456 0.000 0.999 43 V CB 2.210 34.197 31.823 0.273 0.000 1.049 43 V HN 0.832 nan 8.190 nan 0.000 0.431 44 R N 1.464 122.139 120.500 0.290 0.000 2.254 44 R HA 0.196 4.523 4.340 -0.021 0.000 0.195 44 R C -0.365 176.121 176.300 0.310 0.000 0.957 44 R CA -0.015 56.169 56.100 0.139 0.000 1.024 44 R CB 0.360 30.590 30.300 -0.117 0.000 0.952 44 R HN 0.628 nan 8.270 nan 0.000 0.484 45 E N 1.836 122.184 120.200 0.247 0.000 2.166 45 E HA -0.032 4.305 4.350 -0.021 0.000 0.279 45 E C 0.647 177.306 176.600 0.099 0.000 1.095 45 E CA 0.130 56.627 56.400 0.161 0.000 0.888 45 E CB 0.952 30.713 29.700 0.101 0.000 1.041 45 E HN 0.164 nan 8.360 nan 0.000 0.414 46 K N 1.080 121.507 120.400 0.046 0.000 2.442 46 K HA -0.117 4.190 4.320 -0.021 0.000 0.198 46 K C 1.220 177.723 176.600 -0.162 0.000 1.042 46 K CA 1.237 57.408 56.287 -0.194 0.000 0.958 46 K CB 0.123 32.542 32.500 -0.134 0.000 0.766 46 K HN 0.326 nan 8.250 nan 0.000 0.474 47 S N 0.361 116.017 115.700 -0.074 0.000 2.562 47 S HA -0.073 4.384 4.470 -0.021 0.000 0.221 47 S C 0.497 175.048 174.600 -0.082 0.000 0.975 47 S CA -0.251 57.906 58.200 -0.072 0.000 0.918 47 S CB -0.270 62.908 63.200 -0.036 0.000 0.772 47 S HN 0.316 nan 8.310 nan 0.000 0.531 48 D N 3.598 123.955 120.400 -0.071 0.000 2.450 48 D HA 0.071 4.698 4.640 -0.021 0.000 0.247 48 D C -1.260 174.948 176.300 -0.154 0.000 1.162 48 D CA -1.185 52.773 54.000 -0.070 0.000 0.879 48 D CB 1.487 42.285 40.800 -0.003 0.000 1.163 48 D HN 0.150 nan 8.370 nan 0.000 0.472 49 P HA -0.097 nan 4.420 nan 0.000 0.223 49 P C 0.337 177.370 177.300 -0.445 0.000 1.151 49 P CA 1.081 63.957 63.100 -0.374 0.000 0.787 49 P CB 0.056 31.473 31.700 -0.472 0.000 0.788 50 H N -0.317 118.691 119.070 -0.102 0.000 2.526 50 H HA 0.200 4.747 4.556 -0.014 0.000 0.274 50 H C 1.735 176.986 175.328 -0.128 0.000 0.999 50 H CA -0.028 55.940 56.048 -0.135 0.000 1.157 50 H CB -0.446 29.187 29.762 -0.215 0.000 1.407 50 H HN 0.239 nan 8.280 nan 0.000 0.568 51 I N -2.418 118.121 120.570 -0.052 0.000 3.956 51 I HA 0.195 4.352 4.170 -0.021 0.000 0.333 51 I C -0.126 175.944 176.117 -0.080 0.000 1.302 51 I CA -0.216 61.056 61.300 -0.045 0.000 1.122 51 I CB 0.268 38.239 38.000 -0.048 0.000 1.013 51 I HN -0.124 nan 8.210 nan 0.000 0.405 52 K N 3.271 123.612 120.400 -0.098 0.000 2.316 52 K HA 0.542 4.849 4.320 -0.021 0.000 0.289 52 K C -0.784 175.769 176.600 -0.079 0.000 1.070 52 K CA -0.181 56.051 56.287 -0.093 0.000 0.928 52 K CB 1.345 33.785 32.500 -0.101 0.000 1.039 52 K HN 0.301 nan 8.250 nan 0.000 0.480 53 L N 2.369 123.549 121.223 -0.072 0.000 2.333 53 L HA 0.413 4.740 4.340 -0.021 0.000 0.269 53 L C -0.225 176.604 176.870 -0.068 0.000 1.010 53 L CA -1.093 53.696 54.840 -0.085 0.000 0.818 53 L CB 1.775 43.773 42.059 -0.102 0.000 1.306 53 L HN 0.455 nan 8.230 nan 0.000 0.430 54 Q N 2.038 121.794 119.800 -0.074 0.000 2.333 54 Q HA 0.500 4.827 4.340 -0.021 0.000 0.265 54 Q C -1.273 174.714 176.000 -0.021 0.000 0.989 54 Q CA -0.364 55.416 55.803 -0.039 0.000 0.842 54 Q CB 2.121 30.839 28.738 -0.033 0.000 1.262 54 Q HN 0.423 nan 8.270 nan 0.000 0.451 55 L N 4.001 125.227 121.223 0.005 0.000 2.264 55 L HA 0.341 4.668 4.340 -0.021 0.000 0.287 55 L C -0.473 176.442 176.870 0.076 0.000 1.039 55 L CA -0.238 54.622 54.840 0.034 0.000 0.829 55 L CB 1.003 43.087 42.059 0.042 0.000 1.211 55 L HN 0.575 nan 8.230 nan 0.000 0.427 56 Q N 2.221 122.082 119.800 0.101 0.000 2.271 56 Q HA 0.576 4.904 4.340 -0.021 0.000 0.258 56 Q C -0.027 176.058 176.000 0.141 0.000 0.936 56 Q CA -0.492 55.381 55.803 0.116 0.000 0.909 56 Q CB 2.392 31.208 28.738 0.131 0.000 1.253 56 Q HN 0.719 nan 8.270 nan 0.000 0.440 57 A N 2.189 125.082 122.820 0.121 0.000 2.371 57 A HA 0.173 4.480 4.320 -0.021 0.000 0.257 57 A C 0.119 177.776 177.584 0.121 0.000 1.089 57 A CA -0.170 51.942 52.037 0.125 0.000 0.794 57 A CB 0.689 19.746 19.000 0.096 0.000 1.029 57 A HN 0.896 nan 8.150 nan 0.000 0.488 58 E N 0.584 120.853 120.200 0.116 0.000 3.658 58 E HA 0.192 4.530 4.350 -0.021 0.000 0.302 58 E C -0.218 176.384 176.600 0.003 0.000 0.845 58 E CA -0.312 56.119 56.400 0.052 0.000 1.239 58 E CB 0.158 29.860 29.700 0.004 0.000 2.708 58 E HN 0.693 nan 8.360 nan 0.000 0.533 59 E N 1.312 121.487 120.200 -0.041 0.000 2.392 59 E HA 0.094 4.432 4.350 -0.021 0.000 0.256 59 E C -0.377 176.247 176.600 0.040 0.000 1.145 59 E CA -0.026 56.364 56.400 -0.016 0.000 0.929 59 E CB 0.533 30.210 29.700 -0.038 0.000 0.998 59 E HN 0.159 nan 8.360 nan 0.000 0.442 60 R N 1.105 121.635 120.500 0.050 0.000 2.486 60 R HA 0.067 4.394 4.340 -0.021 0.000 0.303 60 R C 0.541 176.908 176.300 0.113 0.000 0.958 60 R CA 1.352 57.495 56.100 0.071 0.000 1.077 60 R CB -0.594 29.739 30.300 0.056 0.000 0.921 60 R HN 0.797 nan 8.270 nan 0.000 0.406 61 G N 2.301 111.178 108.800 0.129 0.000 2.159 61 G HA2 -0.252 3.695 3.960 -0.021 0.000 0.256 61 G HA3 -0.252 3.695 3.960 -0.021 0.000 0.256 61 G C -0.267 174.779 174.900 0.242 0.000 0.977 61 G CA 0.125 45.332 45.100 0.178 0.000 0.652 61 G HN 0.522 nan 8.290 nan 0.000 0.531 62 V N 0.710 120.732 119.914 0.181 0.000 2.555 62 V HA 0.826 4.933 4.120 -0.021 0.000 0.302 62 V C 0.536 176.747 176.094 0.195 0.000 1.038 62 V CA -0.221 62.161 62.300 0.138 0.000 0.887 62 V CB 1.849 33.665 31.823 -0.012 0.000 0.991 62 V HN 1.196 nan 8.190 nan 0.000 0.434 63 V N 1.412 121.486 119.914 0.267 0.000 3.130 63 V HA 0.964 5.072 4.120 -0.021 0.000 0.310 63 V C -0.323 175.946 176.094 0.292 0.000 1.158 63 V CA -0.660 61.805 62.300 0.276 0.000 1.029 63 V CB 2.187 34.169 31.823 0.265 0.000 1.057 63 V HN 0.926 nan 8.190 nan 0.000 0.436 64 S N 1.275 117.089 115.700 0.190 0.000 2.578 64 S HA 0.854 5.311 4.470 -0.021 0.000 0.301 64 S C -0.709 173.959 174.600 0.113 0.000 1.091 64 S CA -0.750 57.486 58.200 0.061 0.000 1.032 64 S CB 1.531 64.657 63.200 -0.124 0.000 1.064 64 S HN 0.839 nan 8.310 nan 0.000 0.508 65 I N 1.530 122.154 120.570 0.091 0.000 2.411 65 I HA 0.444 4.601 4.170 -0.021 0.000 0.284 65 I C -0.204 175.881 176.117 -0.054 0.000 1.012 65 I CA -0.429 60.843 61.300 -0.047 0.000 1.119 65 I CB 1.671 39.527 38.000 -0.239 0.000 1.261 65 I HN 0.601 nan 8.210 nan 0.000 0.448 66 K N 4.384 124.709 120.400 -0.125 0.000 2.221 66 K HA 0.602 4.910 4.320 -0.021 0.000 0.258 66 K C -0.029 176.430 176.600 -0.235 0.000 0.944 66 K CA -0.583 55.510 56.287 -0.324 0.000 0.823 66 K CB 1.943 34.160 32.500 -0.472 0.000 1.113 66 K HN 0.765 nan 8.250 nan 0.000 0.431 67 G N 2.375 111.037 108.800 -0.230 0.000 2.351 67 G HA2 0.169 4.116 3.960 -0.021 0.000 0.287 67 G HA3 0.169 4.116 3.960 -0.021 0.000 0.287 67 G C 0.939 175.757 174.900 -0.136 0.000 1.159 67 G CA -0.584 44.433 45.100 -0.139 0.000 0.929 67 G HN 0.478 nan 8.290 nan 0.000 0.435 68 V N 2.740 122.592 119.914 -0.104 0.000 2.287 68 V HA -0.213 3.894 4.120 -0.021 0.000 0.248 68 V C 2.979 179.036 176.094 -0.063 0.000 1.053 68 V CA 2.572 64.818 62.300 -0.090 0.000 1.027 68 V CB -0.278 31.499 31.823 -0.076 0.000 0.646 68 V HN 0.722 nan 8.190 nan 0.000 0.447 69 S N -0.420 115.262 115.700 -0.031 0.000 2.377 69 S HA -0.036 4.421 4.470 -0.021 0.000 0.223 69 S C 2.052 176.688 174.600 0.060 0.000 1.030 69 S CA 1.244 59.452 58.200 0.014 0.000 0.970 69 S CB -0.220 62.968 63.200 -0.020 0.000 0.830 69 S HN 0.575 nan 8.310 nan 0.000 0.473 70 A N 1.213 124.072 122.820 0.064 0.000 2.014 70 A HA 0.120 4.428 4.320 -0.021 0.000 0.218 70 A C 1.118 178.678 177.584 -0.040 0.000 1.163 70 A CA 1.220 53.264 52.037 0.011 0.000 0.652 70 A CB -0.772 18.213 19.000 -0.025 0.000 0.808 70 A HN 0.706 nan 8.150 nan 0.000 0.449 71 N N -1.235 117.414 118.700 -0.086 0.000 2.758 71 N HA -0.151 4.576 4.740 -0.021 0.000 0.248 71 N C -0.410 175.000 175.510 -0.167 0.000 1.076 71 N CA 1.074 54.047 53.050 -0.129 0.000 0.696 71 N CB -1.092 37.361 38.487 -0.056 0.000 0.979 71 N HN 0.713 nan 8.380 nan 0.000 0.550 72 R N -0.319 120.039 120.500 -0.236 0.000 2.808 72 R HA 0.458 4.785 4.340 -0.021 0.000 0.272 72 R C -1.081 175.012 176.300 -0.344 0.000 0.995 72 R CA -0.655 55.331 56.100 -0.190 0.000 0.917 72 R CB 1.098 31.362 30.300 -0.060 0.000 1.217 72 R HN 0.074 nan 8.270 nan 0.000 0.471 73 Y N 0.955 121.228 120.300 -0.045 0.000 2.360 73 Y HA 0.308 4.847 4.550 -0.018 0.000 0.337 73 Y C 0.056 175.928 175.900 -0.047 0.000 1.039 73 Y CA -0.954 57.109 58.100 -0.063 0.000 1.109 73 Y CB 1.222 39.624 38.460 -0.097 0.000 1.201 73 Y HN 0.327 nan 8.280 nan 0.000 0.458 74 L N 3.396 124.669 121.223 0.085 0.000 2.490 74 L HA 0.498 4.825 4.340 -0.021 0.000 0.274 74 L C -0.178 176.814 176.870 0.203 0.000 1.201 74 L CA 0.331 55.207 54.840 0.060 0.000 0.869 74 L CB -0.196 41.812 42.059 -0.086 0.000 1.123 74 L HN 0.739 nan 8.230 nan 0.000 0.484 75 A N 6.589 129.506 122.820 0.162 0.000 2.449 75 A HA 0.682 4.990 4.320 -0.021 0.000 0.302 75 A C -0.925 176.786 177.584 0.212 0.000 1.048 75 A CA -0.681 51.469 52.037 0.188 0.000 0.708 75 A CB 1.302 20.354 19.000 0.086 0.000 1.274 75 A HN 0.778 nan 8.150 nan 0.000 0.410 76 M N 2.651 122.423 119.600 0.287 0.000 2.227 76 M HA 0.420 4.887 4.480 -0.021 0.000 0.335 76 M C -0.692 175.782 176.300 0.290 0.000 1.053 76 M CA -0.658 54.820 55.300 0.296 0.000 0.973 76 M CB 1.047 33.928 32.600 0.469 0.000 1.623 76 M HN 0.605 nan 8.290 nan 0.000 0.434 77 K N 2.730 123.219 120.400 0.148 0.000 2.098 77 K HA 0.189 4.496 4.320 -0.021 0.000 0.244 77 K C 0.703 177.185 176.600 -0.196 0.000 1.014 77 K CA -0.231 56.099 56.287 0.072 0.000 0.917 77 K CB 0.592 33.117 32.500 0.042 0.000 1.072 77 K HN 0.666 nan 8.250 nan 0.000 0.477 78 E N 0.496 120.521 120.200 -0.292 0.000 2.333 78 E HA -0.198 4.139 4.350 -0.021 0.000 0.198 78 E C 0.449 176.992 176.600 -0.095 0.000 1.007 78 E CA 1.480 57.557 56.400 -0.537 0.000 0.845 78 E CB -0.261 29.370 29.700 -0.115 0.000 0.766 78 E HN 0.572 nan 8.360 nan 0.000 0.507 79 D N -0.988 119.397 120.400 -0.026 0.000 2.363 79 D HA 0.198 4.825 4.640 -0.021 0.000 0.214 79 D C 1.300 177.502 176.300 -0.164 0.000 1.093 79 D CA 0.248 54.238 54.000 -0.016 0.000 0.837 79 D CB 0.223 41.016 40.800 -0.012 0.000 0.948 79 D HN 0.247 nan 8.370 nan 0.000 0.507 80 G N 0.430 109.115 108.800 -0.192 0.000 2.195 80 G HA2 -0.307 3.640 3.960 -0.021 0.000 0.246 80 G HA3 -0.307 3.640 3.960 -0.021 0.000 0.246 80 G C 0.343 175.202 174.900 -0.068 0.000 0.984 80 G CA -0.213 44.682 45.100 -0.342 0.000 0.633 80 G HN 0.427 nan 8.290 nan 0.000 0.525 81 R N -0.561 119.940 120.500 0.002 0.000 2.694 81 R HA 0.518 4.845 4.340 -0.021 0.000 0.268 81 R C -0.290 175.925 176.300 -0.142 0.000 1.061 81 R CA -0.219 55.913 56.100 0.054 0.000 1.133 81 R CB 0.491 30.840 30.300 0.081 0.000 1.020 81 R HN 0.129 nan 8.270 nan 0.000 0.475 82 L N 3.880 124.758 121.223 -0.574 0.000 2.322 82 L HA 0.503 4.830 4.340 -0.021 0.000 0.281 82 L C -1.134 175.490 176.870 -0.411 0.000 1.014 82 L CA -0.365 54.113 54.840 -0.603 0.000 0.815 82 L CB 1.492 42.932 42.059 -1.031 0.000 1.247 82 L HN 0.496 nan 8.230 nan 0.000 0.421 83 L N 2.231 123.355 121.223 -0.165 0.000 2.630 83 L HA 1.057 5.384 4.340 -0.021 0.000 0.258 83 L C -1.129 175.726 176.870 -0.025 0.000 1.072 83 L CA -0.948 53.850 54.840 -0.070 0.000 0.885 83 L CB 1.651 43.697 42.059 -0.021 0.000 1.502 83 L HN 0.498 nan 8.230 nan 0.000 0.406 84 A N 0.413 123.232 122.820 -0.003 0.000 2.330 84 A HA 0.814 5.122 4.320 -0.021 0.000 0.313 84 A C -0.524 177.080 177.584 0.034 0.000 1.124 84 A CA -0.288 51.757 52.037 0.013 0.000 0.774 84 A CB 1.276 20.269 19.000 -0.012 0.000 1.198 84 A HN 0.873 nan 8.150 nan 0.000 0.465 85 S N 1.217 116.958 115.700 0.068 0.000 2.578 85 S HA 0.322 4.779 4.470 -0.021 0.000 0.283 85 S C 0.949 175.626 174.600 0.127 0.000 1.195 85 S CA -0.530 57.719 58.200 0.081 0.000 1.050 85 S CB 0.879 64.123 63.200 0.074 0.000 1.012 85 S HN 0.654 nan 8.310 nan 0.000 0.511 86 K N 1.338 121.794 120.400 0.093 0.000 2.217 86 K HA 0.012 4.319 4.320 -0.021 0.000 0.202 86 K C 0.668 177.372 176.600 0.172 0.000 1.051 86 K CA 0.701 57.055 56.287 0.112 0.000 0.952 86 K CB 0.013 32.552 32.500 0.064 0.000 0.736 86 K HN 0.692 nan 8.250 nan 0.000 0.453 87 S N -0.496 115.268 115.700 0.108 0.000 2.607 87 S HA 0.420 4.877 4.470 -0.021 0.000 0.303 87 S C -0.195 174.350 174.600 -0.092 0.000 1.086 87 S CA -1.123 57.094 58.200 0.029 0.000 0.995 87 S CB 2.089 65.290 63.200 0.002 0.000 1.084 87 S HN -0.155 nan 8.310 nan 0.000 0.507 88 V N 2.792 122.534 119.914 -0.287 0.000 2.432 88 V HA 0.576 4.683 4.120 -0.021 0.000 0.271 88 V C 0.872 176.860 176.094 -0.176 0.000 1.046 88 V CA 0.041 62.084 62.300 -0.429 0.000 0.945 88 V CB 0.197 31.646 31.823 -0.623 0.000 0.992 88 V HN 1.172 nan 8.190 nan 0.000 0.471 89 T N -0.076 114.391 114.554 -0.145 0.000 2.773 89 T HA 0.344 4.682 4.350 -0.021 0.000 0.278 89 T C 0.724 175.443 174.700 0.033 0.000 1.011 89 T CA -0.091 61.990 62.100 -0.030 0.000 1.014 89 T CB 1.664 70.517 68.868 -0.026 0.000 1.293 89 T HN 0.576 nan 8.240 nan 0.000 0.554 90 D N -0.366 120.063 120.400 0.047 0.000 2.309 90 D HA -0.104 4.523 4.640 -0.021 0.000 0.212 90 D C 1.125 177.396 176.300 -0.049 0.000 0.968 90 D CA 0.921 54.952 54.000 0.051 0.000 0.882 90 D CB -0.359 40.407 40.800 -0.056 0.000 0.918 90 D HN 0.807 nan 8.370 nan 0.000 0.503 91 E N -0.939 119.212 120.200 -0.082 0.000 2.489 91 E HA 0.084 4.421 4.350 -0.021 0.000 0.193 91 E C 0.670 177.125 176.600 -0.242 0.000 1.057 91 E CA -0.094 56.237 56.400 -0.116 0.000 0.866 91 E CB 0.153 29.884 29.700 0.051 0.000 0.916 91 E HN 0.318 nan 8.360 nan 0.000 0.500 92 C N 0.533 119.627 119.300 -0.344 0.000 2.791 92 C HA 0.251 4.698 4.460 -0.021 0.000 0.270 92 C C 0.191 174.683 174.990 -0.830 0.000 1.257 92 C CA -0.500 58.224 59.018 -0.489 0.000 1.699 92 C CB -1.205 26.206 27.740 -0.548 0.000 1.904 92 C HN 0.125 nan 8.230 nan 0.000 0.603 93 F N 0.397 120.008 119.950 -0.565 0.000 2.443 93 F HA 0.634 5.149 4.527 -0.021 0.000 0.335 93 F C -0.155 175.114 175.800 -0.886 0.000 1.104 93 F CA -0.802 56.896 58.000 -0.504 0.000 1.013 93 F CB 0.710 39.480 39.000 -0.384 0.000 1.136 93 F HN -0.049 nan 8.300 nan 0.000 0.470 94 F N 1.831 121.790 119.950 0.015 0.000 2.576 94 F HA 0.508 5.023 4.527 -0.020 0.000 0.313 94 F C -0.757 175.030 175.800 -0.022 0.000 1.078 94 F CA -1.205 56.792 58.000 -0.004 0.000 0.921 94 F CB 1.240 40.343 39.000 0.172 0.000 1.232 94 F HN 0.135 nan 8.300 nan 0.000 0.459 95 F N 1.389 121.505 119.950 0.276 0.000 2.472 95 F HA 0.214 4.728 4.527 -0.021 0.000 0.364 95 F C 0.530 176.433 175.800 0.171 0.000 1.090 95 F CA -0.568 57.533 58.000 0.170 0.000 1.188 95 F CB 0.601 39.651 39.000 0.084 0.000 1.105 95 F HN 0.419 nan 8.300 nan 0.000 0.536 96 E N 4.923 125.302 120.200 0.299 0.000 2.146 96 E HA 0.356 4.693 4.350 -0.021 0.000 0.282 96 E C -0.698 175.921 176.600 0.031 0.000 0.989 96 E CA -0.756 55.672 56.400 0.045 0.000 0.799 96 E CB 0.849 30.639 29.700 0.150 0.000 1.088 96 E HN 0.657 nan 8.360 nan 0.000 0.397 97 R N 4.571 125.040 120.500 -0.052 0.000 2.621 97 R HA 0.327 4.655 4.340 -0.021 0.000 0.292 97 R C -1.494 174.806 176.300 0.001 0.000 0.969 97 R CA -0.906 55.206 56.100 0.020 0.000 0.887 97 R CB 1.073 31.414 30.300 0.069 0.000 1.180 97 R HN 0.497 nan 8.270 nan 0.000 0.450 98 L N 4.376 125.616 121.223 0.029 0.000 2.268 98 L HA 0.283 4.611 4.340 -0.021 0.000 0.289 98 L C -0.336 176.567 176.870 0.054 0.000 1.064 98 L CA 0.115 54.980 54.840 0.042 0.000 0.824 98 L CB 0.749 42.832 42.059 0.040 0.000 1.202 98 L HN 0.611 nan 8.230 nan 0.000 0.433 99 E N 2.430 122.675 120.200 0.075 0.000 2.369 99 E HA 0.127 4.464 4.350 -0.021 0.000 0.255 99 E C 1.062 177.706 176.600 0.073 0.000 1.172 99 E CA -0.040 56.405 56.400 0.075 0.000 0.932 99 E CB 0.784 30.537 29.700 0.088 0.000 1.040 99 E HN 0.639 nan 8.360 nan 0.000 0.454 100 S N 1.038 116.774 115.700 0.060 0.000 2.420 100 S HA -0.193 4.264 4.470 -0.021 0.000 0.237 100 S C 1.185 175.825 174.600 0.068 0.000 1.023 100 S CA 1.533 59.765 58.200 0.053 0.000 0.991 100 S CB -0.259 62.965 63.200 0.041 0.000 0.792 100 S HN 0.477 nan 8.310 nan 0.000 0.488 101 N N 0.676 119.440 118.700 0.106 0.000 2.322 101 N HA 0.084 4.811 4.740 -0.021 0.000 0.194 101 N C -0.212 175.411 175.510 0.187 0.000 1.126 101 N CA 0.057 53.203 53.050 0.160 0.000 0.845 101 N CB -0.562 38.043 38.487 0.197 0.000 0.976 101 N HN 0.052 nan 8.380 nan 0.000 0.475 102 N N -1.619 117.145 118.700 0.107 0.000 2.829 102 N HA -0.201 4.526 4.740 -0.021 0.000 0.250 102 N C -1.459 174.005 175.510 -0.077 0.000 1.090 102 N CA 0.684 53.739 53.050 0.009 0.000 0.781 102 N CB -1.799 36.659 38.487 -0.049 0.000 1.124 102 N HN 0.480 nan 8.380 nan 0.000 0.559 103 Y N 0.305 120.635 120.300 0.050 0.000 2.496 103 Y HA 0.508 5.045 4.550 -0.021 0.000 0.331 103 Y C 1.111 177.059 175.900 0.079 0.000 1.140 103 Y CA -0.660 57.489 58.100 0.081 0.000 1.166 103 Y CB 0.985 39.485 38.460 0.067 0.000 1.249 103 Y HN -0.092 nan 8.280 nan 0.000 0.479 104 N N 0.268 119.136 118.700 0.280 0.000 2.472 104 N HA 0.428 5.155 4.740 -0.021 0.000 0.289 104 N C -0.823 174.766 175.510 0.130 0.000 1.156 104 N CA -0.248 52.870 53.050 0.114 0.000 0.940 104 N CB 1.816 40.334 38.487 0.052 0.000 1.200 104 N HN 0.687 nan 8.380 nan 0.000 0.511 105 T N -1.614 112.885 114.554 -0.090 0.000 2.907 105 T HA 0.598 4.935 4.350 -0.021 0.000 0.292 105 T C -1.211 173.315 174.700 -0.290 0.000 1.043 105 T CA -0.622 61.519 62.100 0.069 0.000 1.003 105 T CB 0.995 69.997 68.868 0.224 0.000 1.084 105 T HN 0.319 nan 8.240 nan 0.000 0.483 106 Y N 0.211 120.759 120.300 0.413 0.000 2.349 106 Y HA 0.573 5.111 4.550 -0.021 0.000 0.324 106 Y C 0.305 176.444 175.900 0.399 0.000 1.005 106 Y CA -0.945 57.328 58.100 0.288 0.000 1.240 106 Y CB 1.771 40.195 38.460 -0.059 0.000 1.117 106 Y HN 0.664 nan 8.280 nan 0.000 0.463 107 R N 1.880 122.648 120.500 0.447 0.000 2.387 107 R HA 0.505 4.832 4.340 -0.021 0.000 0.314 107 R C -0.155 176.363 176.300 0.363 0.000 0.958 107 R CA -0.538 55.669 56.100 0.179 0.000 0.846 107 R CB 1.235 31.481 30.300 -0.089 0.000 1.147 107 R HN 0.640 nan 8.270 nan 0.000 0.447 108 S N 2.555 118.439 115.700 0.307 0.000 2.546 108 S HA -0.019 4.438 4.470 -0.021 0.000 0.290 108 S C 1.224 175.759 174.600 -0.109 0.000 1.290 108 S CA -0.023 58.194 58.200 0.028 0.000 1.069 108 S CB 0.751 64.057 63.200 0.177 0.000 0.846 108 S HN 0.790 nan 8.310 nan 0.000 0.495 109 R N 3.646 123.905 120.500 -0.401 0.000 2.148 109 R HA 0.015 4.342 4.340 -0.021 0.000 0.223 109 R C 2.173 178.307 176.300 -0.275 0.000 1.088 109 R CA 1.422 57.256 56.100 -0.443 0.000 0.985 109 R CB -0.119 29.765 30.300 -0.694 0.000 0.880 109 R HN 0.743 nan 8.270 nan 0.000 0.451 110 K N -0.649 119.504 120.400 -0.411 0.000 2.067 110 K HA -0.057 4.250 4.320 -0.021 0.000 0.203 110 K C -0.293 175.892 176.600 -0.692 0.000 1.048 110 K CA 0.766 56.686 56.287 -0.611 0.000 0.954 110 K CB 0.262 32.207 32.500 -0.925 0.000 0.737 110 K HN 0.092 nan 8.250 nan 0.000 0.444 111 Y N 1.398 121.585 120.300 -0.188 0.000 2.931 111 Y HA 0.114 4.650 4.550 -0.022 0.000 0.330 111 Y C 1.024 176.738 175.900 -0.310 0.000 1.115 111 Y CA -0.603 57.267 58.100 -0.382 0.000 1.283 111 Y CB 0.576 38.754 38.460 -0.471 0.000 1.215 111 Y HN 0.114 nan 8.280 nan 0.000 0.534 112 T N -3.585 110.871 114.554 -0.163 0.000 2.996 112 T HA -0.159 4.179 4.350 -0.021 0.000 0.271 112 T C 1.423 176.068 174.700 -0.092 0.000 1.126 112 T CA 1.766 63.823 62.100 -0.072 0.000 1.103 112 T CB -0.075 68.773 68.868 -0.033 0.000 0.870 112 T HN 0.399 nan 8.240 nan 0.000 0.528 113 S N -0.432 115.169 115.700 -0.165 0.000 2.540 113 S HA 0.268 4.725 4.470 -0.021 0.000 0.218 113 S C -0.480 174.275 174.600 0.257 0.000 0.977 113 S CA -0.751 57.450 58.200 0.003 0.000 0.918 113 S CB 0.046 63.268 63.200 0.037 0.000 0.806 113 S HN 0.548 nan 8.310 nan 0.000 0.496 114 W N 1.188 122.501 121.300 0.023 0.000 2.551 114 W HA 0.580 5.227 4.660 -0.022 0.000 0.330 114 W C -0.644 175.885 176.519 0.016 0.000 1.063 114 W CA -1.916 55.488 57.345 0.099 0.000 1.222 114 W CB -0.126 29.432 29.460 0.163 0.000 1.349 114 W HN 0.015 nan 8.180 nan 0.000 0.536 115 Y N 0.134 120.698 120.300 0.441 0.000 2.509 115 Y HA 0.462 4.998 4.550 -0.022 0.000 0.341 115 Y C 0.396 176.478 175.900 0.304 0.000 1.038 115 Y CA -1.267 57.053 58.100 0.366 0.000 1.089 115 Y CB 1.042 39.678 38.460 0.293 0.000 1.241 115 Y HN -0.067 nan 8.280 nan 0.000 0.468 116 V N 2.479 122.656 119.914 0.438 0.000 2.637 116 V HA 0.599 4.706 4.120 -0.021 0.000 0.296 116 V C 0.064 176.409 176.094 0.418 0.000 1.046 116 V CA 0.023 62.463 62.300 0.233 0.000 1.066 116 V CB 0.296 32.062 31.823 -0.096 0.000 0.968 116 V HN 0.842 nan 8.190 nan 0.000 0.483 117 A N 5.568 128.599 122.820 0.352 0.000 2.604 117 A HA 0.845 5.152 4.320 -0.021 0.000 0.295 117 A C -1.456 176.281 177.584 0.256 0.000 1.067 117 A CA -0.584 51.656 52.037 0.337 0.000 0.683 117 A CB 1.390 20.514 19.000 0.207 0.000 1.281 117 A HN 0.663 nan 8.150 nan 0.000 0.407 118 L N 1.497 122.807 121.223 0.145 0.000 2.362 118 L HA 0.505 4.833 4.340 -0.021 0.000 0.271 118 L C 0.038 176.881 176.870 -0.044 0.000 1.002 118 L CA -0.842 54.031 54.840 0.055 0.000 0.818 118 L CB 2.289 44.377 42.059 0.049 0.000 1.298 118 L HN 0.749 nan 8.230 nan 0.000 0.420 119 K N 1.426 121.768 120.400 -0.096 0.000 2.107 119 K HA 0.235 4.542 4.320 -0.021 0.000 0.251 119 K C 0.678 177.206 176.600 -0.120 0.000 1.012 119 K CA -0.824 55.399 56.287 -0.106 0.000 0.920 119 K CB 0.959 33.383 32.500 -0.127 0.000 1.033 119 K HN 0.466 nan 8.250 nan 0.000 0.478 120 R N 0.436 120.913 120.500 -0.038 0.000 2.357 120 R HA -0.077 4.250 4.340 -0.021 0.000 0.202 120 R C 1.136 177.502 176.300 0.110 0.000 1.047 120 R CA 1.456 57.611 56.100 0.093 0.000 1.034 120 R CB -1.576 28.756 30.300 0.054 0.000 0.875 120 R HN 0.741 nan 8.270 nan 0.000 0.473 121 T N -4.435 110.063 114.554 -0.095 0.000 3.065 121 T HA 0.289 4.626 4.350 -0.021 0.000 0.252 121 T C 1.397 175.853 174.700 -0.406 0.000 1.099 121 T CA 0.480 62.505 62.100 -0.124 0.000 1.063 121 T CB 0.097 68.897 68.868 -0.113 0.000 0.948 121 T HN 0.405 nan 8.240 nan 0.000 0.506 122 G N 0.510 108.753 108.800 -0.927 0.000 2.194 122 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.236 122 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.236 122 G C -0.067 174.499 174.900 -0.557 0.000 0.987 122 G CA -0.251 43.999 45.100 -1.417 0.000 0.635 122 G HN 0.592 nan 8.290 nan 0.000 0.520 123 Q N 0.069 119.653 119.800 -0.360 0.000 2.260 123 Q HA 0.560 4.887 4.340 -0.021 0.000 0.242 123 Q C 0.481 176.379 176.000 -0.169 0.000 0.932 123 Q CA -0.827 54.840 55.803 -0.228 0.000 0.891 123 Q CB 0.707 29.300 28.738 -0.241 0.000 1.222 123 Q HN 0.678 nan 8.270 nan 0.000 0.453 124 Y N -0.757 119.489 120.300 -0.089 0.000 2.357 124 Y HA 0.354 4.891 4.550 -0.022 0.000 0.340 124 Y C -0.026 175.843 175.900 -0.051 0.000 1.260 124 Y CA -0.659 57.412 58.100 -0.048 0.000 1.425 124 Y CB 0.550 39.002 38.460 -0.013 0.000 1.326 124 Y HN 0.410 nan 8.280 nan 0.000 0.580 125 K N 3.999 124.511 120.400 0.187 0.000 2.185 125 K HA 0.378 4.685 4.320 -0.021 0.000 0.269 125 K C -0.854 175.858 176.600 0.187 0.000 0.987 125 K CA -0.654 55.673 56.287 0.066 0.000 0.865 125 K CB 0.650 33.178 32.500 0.047 0.000 1.090 125 K HN 0.925 nan 8.250 nan 0.000 0.450 126 L N 3.907 125.160 121.223 0.050 0.000 2.578 126 L HA -0.076 4.251 4.340 -0.021 0.000 0.279 126 L C 1.727 178.535 176.870 -0.104 0.000 1.227 126 L CA 0.334 55.190 54.840 0.027 0.000 0.900 126 L CB 0.521 42.520 42.059 -0.100 0.000 1.144 126 L HN 1.075 nan 8.230 nan 0.000 0.496 127 G N 1.377 110.066 108.800 -0.185 0.000 2.469 127 G HA2 -0.313 3.635 3.960 -0.021 0.000 0.220 127 G HA3 -0.313 3.635 3.960 -0.021 0.000 0.220 127 G C 1.560 175.954 174.900 -0.845 0.000 1.136 127 G CA 0.975 45.899 45.100 -0.293 0.000 0.759 127 G HN 0.764 nan 8.290 nan 0.000 0.562 128 S N -0.129 114.794 115.700 -1.294 0.000 2.507 128 S HA 0.066 4.524 4.470 -0.021 0.000 0.235 128 S C 1.747 176.116 174.600 -0.385 0.000 0.988 128 S CA 1.070 58.562 58.200 -1.180 0.000 0.944 128 S CB -0.035 62.650 63.200 -0.858 0.000 0.762 128 S HN 0.464 nan 8.310 nan 0.000 0.526 129 K N 1.630 121.881 120.400 -0.249 0.000 2.358 129 K HA 0.124 4.431 4.320 -0.021 0.000 0.200 129 K C 0.540 177.135 176.600 -0.008 0.000 1.030 129 K CA 0.347 56.582 56.287 -0.086 0.000 1.097 129 K CB 0.725 33.176 32.500 -0.082 0.000 0.862 129 K HN 0.617 nan 8.250 nan 0.000 0.534 130 T N -1.536 113.040 114.554 0.037 0.000 2.902 130 T HA 0.701 5.038 4.350 -0.021 0.000 0.280 130 T C 0.431 175.265 174.700 0.223 0.000 0.992 130 T CA -0.622 61.563 62.100 0.141 0.000 1.015 130 T CB 2.019 71.046 68.868 0.265 0.000 1.044 130 T HN 0.153 nan 8.240 nan 0.000 0.520 131 G N 0.459 109.351 108.800 0.153 0.000 2.368 131 G HA2 0.541 4.488 3.960 -0.021 0.000 0.293 131 G HA3 0.541 4.488 3.960 -0.021 0.000 0.293 131 G C -3.473 171.391 174.900 -0.061 0.000 1.467 131 G CA -1.178 44.018 45.100 0.160 0.000 0.804 131 G HN 0.671 nan 8.290 nan 0.000 0.535 132 P HA 0.371 nan 4.420 nan 0.000 0.266 132 P C 1.083 178.341 177.300 -0.070 0.000 1.195 132 P CA 1.773 64.812 63.100 -0.102 0.000 0.768 132 P CB 1.082 32.790 31.700 0.013 0.000 0.838 133 G N 0.903 109.646 108.800 -0.095 0.000 2.195 133 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.246 133 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.246 133 G C 0.048 174.895 174.900 -0.090 0.000 0.984 133 G CA -0.353 44.703 45.100 -0.073 0.000 0.633 133 G HN 0.582 nan 8.290 nan 0.000 0.525 134 Q N 0.040 119.773 119.800 -0.112 0.000 2.259 134 Q HA 0.496 4.823 4.340 -0.021 0.000 0.249 134 Q C 1.130 177.041 176.000 -0.148 0.000 0.914 134 Q CA -0.299 55.439 55.803 -0.109 0.000 0.904 134 Q CB 1.172 29.856 28.738 -0.090 0.000 1.213 134 Q HN 0.309 nan 8.270 nan 0.000 0.428 135 K N 1.229 121.541 120.400 -0.148 0.000 2.211 135 K HA -0.122 4.185 4.320 -0.021 0.000 0.203 135 K C 1.791 178.254 176.600 -0.227 0.000 1.050 135 K CA 1.022 57.189 56.287 -0.201 0.000 0.945 135 K CB -0.007 32.387 32.500 -0.176 0.000 0.732 135 K HN 0.686 nan 8.250 nan 0.000 0.451 136 A N 1.770 124.491 122.820 -0.165 0.000 2.024 136 A HA -0.154 4.153 4.320 -0.021 0.000 0.220 136 A C 1.989 179.474 177.584 -0.165 0.000 1.164 136 A CA 1.415 53.362 52.037 -0.151 0.000 0.643 136 A CB -0.760 18.199 19.000 -0.069 0.000 0.806 136 A HN 0.520 nan 8.150 nan 0.000 0.451 137 I N -3.374 117.115 120.570 -0.136 0.000 3.793 137 I HA 0.314 4.472 4.170 -0.021 0.000 0.315 137 I C -0.187 175.920 176.117 -0.017 0.000 1.275 137 I CA -0.170 61.123 61.300 -0.010 0.000 1.214 137 I CB -0.037 37.869 38.000 -0.157 0.000 1.018 137 I HN -0.003 nan 8.210 nan 0.000 0.439 138 L N 1.955 123.025 121.223 -0.254 0.000 2.276 138 L HA 0.485 4.812 4.340 -0.021 0.000 0.286 138 L C -0.993 175.733 176.870 -0.239 0.000 1.061 138 L CA -0.230 54.513 54.840 -0.160 0.000 0.807 138 L CB 0.896 42.732 42.059 -0.371 0.000 1.177 138 L HN 0.022 nan 8.230 nan 0.000 0.429 139 F N 3.272 123.420 119.950 0.330 0.000 2.577 139 F HA 0.524 5.037 4.527 -0.023 0.000 0.318 139 F C -0.454 175.611 175.800 0.442 0.000 1.065 139 F CA -0.733 57.500 58.000 0.389 0.000 0.929 139 F CB 2.072 41.306 39.000 0.390 0.000 1.237 139 F HN 0.156 nan 8.300 nan 0.000 0.468 140 L N 4.830 126.407 121.223 0.590 0.000 2.353 140 L HA 0.571 4.898 4.340 -0.021 0.000 0.270 140 L C -2.626 174.443 176.870 0.332 0.000 1.003 140 L CA -2.118 52.915 54.840 0.322 0.000 0.862 140 L CB 1.194 43.360 42.059 0.177 0.000 1.221 140 L HN 0.209 nan 8.230 nan 0.000 0.430 141 P HA 0.297 nan 4.420 nan 0.000 0.271 141 P C -0.863 176.531 177.300 0.158 0.000 1.226 141 P CA 0.188 63.424 63.100 0.226 0.000 0.765 141 P CB 0.693 32.511 31.700 0.197 0.000 0.835 142 M N 0.963 120.661 119.600 0.163 0.000 2.644 142 M HA 0.349 4.817 4.480 -0.021 0.000 0.304 142 M C 0.412 176.752 176.300 0.066 0.000 1.215 142 M CA -0.704 54.660 55.300 0.108 0.000 0.871 142 M CB 2.099 34.787 32.600 0.147 0.000 1.740 142 M HN 0.106 nan 8.290 nan 0.000 0.464 143 S N 0.756 116.476 115.700 0.033 0.000 2.593 143 S HA 0.681 5.138 4.470 -0.021 0.000 0.269 143 S C -0.355 174.235 174.600 -0.016 0.000 1.334 143 S CA -0.494 57.711 58.200 0.008 0.000 1.015 143 S CB 0.829 64.030 63.200 0.002 0.000 0.912 143 S HN 0.653 nan 8.310 nan 0.000 0.541 144 A N 0.000 122.801 122.820 -0.031 0.000 2.254 144 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 144 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 144 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486