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 1iil_1_B DATA FIRST_RESID 22 DATA SEQUENCE PPGHFKDPKR LYCKNGGFFL RIHPDGRVDG VREKSDPHIK LQLQAEERGV DATA SEQUENCE VSIKGVSANR YLAMKEDGRL LASKSVTDEC FFFERLESNN YNTYRSRKYT DATA SEQUENCE SWYVALKRTG QYKLGSKTGP GQKAILFLPM SAK 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.323 177.300 0.039 0.000 1.155 22 P CA 0.000 63.117 63.100 0.029 0.000 0.800 22 P CB 0.000 31.718 31.700 0.030 0.000 0.726 23 P HA 0.634 nan 4.420 nan 0.000 0.286 23 P C -0.238 177.094 177.300 0.052 0.000 1.269 23 P CA 0.141 63.263 63.100 0.036 0.000 0.787 23 P CB 1.172 32.886 31.700 0.022 0.000 0.920 24 G N 0.640 109.481 108.800 0.069 0.000 2.333 24 G HA2 0.309 4.270 3.960 0.000 0.000 0.330 24 G HA3 0.309 4.270 3.960 0.000 0.000 0.330 24 G C -2.264 172.735 174.900 0.165 0.000 1.465 24 G CA -0.930 44.227 45.100 0.094 0.000 0.996 24 G HN 0.912 nan 8.290 nan 0.000 0.655 25 H N -0.114 118.967 119.070 0.018 0.000 2.856 25 H HA 0.561 5.117 4.556 0.000 0.000 0.355 25 H C 1.188 176.497 175.328 -0.031 0.000 1.079 25 H CA -0.503 55.535 56.048 -0.016 0.000 1.240 25 H CB 0.986 30.676 29.762 -0.120 0.000 1.701 25 H HN 0.826 nan 8.280 nan 0.000 0.527 26 F N 3.824 123.527 119.950 -0.412 0.000 2.202 26 F HA -0.102 4.425 4.527 0.000 0.000 0.301 26 F C 1.717 177.344 175.800 -0.289 0.000 1.082 26 F CA 1.510 59.333 58.000 -0.295 0.000 1.313 26 F CB -0.242 38.626 39.000 -0.220 0.000 1.024 26 F HN 0.485 nan 8.300 nan 0.000 0.495 27 K N -0.012 119.639 120.400 -1.248 0.000 2.418 27 K HA 0.035 4.355 4.320 0.000 0.000 0.195 27 K C -0.342 176.127 176.600 -0.220 0.000 1.035 27 K CA 0.309 56.257 56.287 -0.565 0.000 1.003 27 K CB -0.516 31.628 32.500 -0.592 0.000 0.793 27 K HN 0.136 nan 8.250 nan 0.000 0.494 28 D N 3.873 124.170 120.400 -0.172 0.000 2.414 28 D HA 0.120 4.760 4.640 0.000 0.000 0.242 28 D C -2.162 174.120 176.300 -0.030 0.000 1.129 28 D CA -1.794 52.177 54.000 -0.049 0.000 0.885 28 D CB 0.760 41.560 40.800 0.000 0.000 1.198 28 D HN 0.123 nan 8.370 nan 0.000 0.437 29 P HA 0.105 nan 4.420 nan 0.000 0.272 29 P C -0.484 176.811 177.300 -0.009 0.000 1.230 29 P CA -0.176 62.912 63.100 -0.020 0.000 0.788 29 P CB 1.192 32.873 31.700 -0.031 0.000 0.949 30 K N 1.028 121.426 120.400 -0.003 0.000 2.495 30 K HA 0.498 4.818 4.320 0.000 0.000 0.268 30 K C -0.124 176.487 176.600 0.019 0.000 1.008 30 K CA -0.930 55.369 56.287 0.019 0.000 0.882 30 K CB 2.255 34.788 32.500 0.055 0.000 1.443 30 K HN 0.382 nan 8.250 nan 0.000 0.447 31 R N 0.851 121.386 120.500 0.057 0.000 2.532 31 R HA 0.483 4.823 4.340 0.000 0.000 0.295 31 R C -0.533 175.924 176.300 0.261 0.000 0.968 31 R CA -0.784 55.378 56.100 0.105 0.000 0.916 31 R CB 0.960 31.259 30.300 -0.002 0.000 1.124 31 R HN 0.359 nan 8.270 nan 0.000 0.463 32 L N 3.739 125.151 121.223 0.316 0.000 2.295 32 L HA 0.306 4.646 4.340 0.000 0.000 0.281 32 L C -0.904 176.314 176.870 0.579 0.000 1.018 32 L CA -0.833 54.226 54.840 0.365 0.000 0.841 32 L CB 0.688 42.809 42.059 0.104 0.000 1.218 32 L HN 0.561 nan 8.230 nan 0.000 0.424 33 Y N 3.935 124.483 120.300 0.415 0.000 2.336 33 Y HA 0.219 4.769 4.550 0.000 0.000 0.335 33 Y C 0.005 175.977 175.900 0.120 0.000 1.046 33 Y CA -0.337 57.845 58.100 0.137 0.000 1.198 33 Y CB 1.128 39.583 38.460 -0.009 0.000 1.182 33 Y HN 0.589 nan 8.280 nan 0.000 0.502 34 C N 8.564 127.563 119.300 -0.502 0.000 2.307 34 C HA 0.251 4.712 4.460 0.000 0.000 0.340 34 C C 1.635 176.113 174.990 -0.854 0.000 1.275 34 C CA -0.688 57.870 59.018 -0.766 0.000 1.811 34 C CB -0.454 26.874 27.740 -0.687 0.000 2.372 34 C HN 1.164 nan 8.230 nan 0.000 0.531 35 K N 4.141 124.217 120.400 -0.539 0.000 2.209 35 K HA -0.135 4.185 4.320 0.000 0.000 0.204 35 K C 0.929 177.322 176.600 -0.345 0.000 1.048 35 K CA 1.079 57.166 56.287 -0.334 0.000 0.940 35 K CB -0.177 32.053 32.500 -0.451 0.000 0.729 35 K HN 0.830 nan 8.250 nan 0.000 0.451 36 N N -0.213 118.268 118.700 -0.365 0.000 2.400 36 N HA -0.010 4.730 4.740 0.000 0.000 0.267 36 N C 0.186 175.606 175.510 -0.150 0.000 1.208 36 N CA 0.511 53.427 53.050 -0.223 0.000 0.951 36 N CB 0.407 38.781 38.487 -0.189 0.000 1.227 36 N HN 0.469 nan 8.380 nan 0.000 0.488 37 G N 2.652 111.353 108.800 -0.166 0.000 2.267 37 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 37 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 37 G C 0.690 175.238 174.900 -0.586 0.000 0.998 37 G CA 0.158 45.115 45.100 -0.239 0.000 0.620 37 G HN 1.246 nan 8.290 nan 0.000 0.529 38 G N -1.012 107.424 108.800 -0.608 0.000 2.256 38 G HA2 -0.075 3.885 3.960 0.000 0.000 0.272 38 G HA3 -0.075 3.885 3.960 0.000 0.000 0.272 38 G C 0.102 174.432 174.900 -0.950 0.000 1.076 38 G CA 0.435 44.997 45.100 -0.897 0.000 0.882 38 G HN 1.251 nan 8.290 nan 0.000 0.497 39 F N -0.975 118.603 119.950 -0.621 0.000 2.425 39 F HA 0.758 5.285 4.527 0.000 0.000 0.331 39 F C 0.670 176.231 175.800 -0.399 0.000 1.085 39 F CA -1.116 56.661 58.000 -0.372 0.000 1.028 39 F CB 0.992 39.894 39.000 -0.163 0.000 1.177 39 F HN 0.011 nan 8.300 nan 0.000 0.487 40 F N 2.465 122.539 119.950 0.207 0.000 2.394 40 F HA 0.347 4.875 4.527 0.000 0.000 0.340 40 F C 0.023 175.924 175.800 0.167 0.000 1.105 40 F CA -0.841 57.272 58.000 0.188 0.000 1.124 40 F CB 0.927 40.025 39.000 0.164 0.000 1.145 40 F HN 0.140 nan 8.300 nan 0.000 0.505 41 L N 4.742 126.171 121.223 0.344 0.000 2.513 41 L HA 0.189 4.529 4.340 0.000 0.000 0.272 41 L C 0.002 176.933 176.870 0.101 0.000 1.187 41 L CA 0.361 55.310 54.840 0.182 0.000 0.895 41 L CB 0.004 42.099 42.059 0.060 0.000 1.147 41 L HN 0.682 nan 8.230 nan 0.000 0.483 42 R N 5.600 126.115 120.500 0.026 0.000 2.534 42 R HA 0.600 4.940 4.340 0.000 0.000 0.301 42 R C -1.384 174.806 176.300 -0.182 0.000 0.961 42 R CA -0.617 55.439 56.100 -0.074 0.000 0.871 42 R CB 0.946 31.174 30.300 -0.119 0.000 1.170 42 R HN 0.754 nan 8.270 nan 0.000 0.446 43 I N 5.353 125.821 120.570 -0.170 0.000 2.359 43 I HA 0.258 4.428 4.170 0.000 0.000 0.284 43 I C -0.013 175.972 176.117 -0.220 0.000 1.018 43 I CA -0.854 60.348 61.300 -0.163 0.000 1.173 43 I CB 0.936 38.874 38.000 -0.103 0.000 1.326 43 I HN 0.511 nan 8.210 nan 0.000 0.462 44 H N 6.835 125.831 119.070 -0.123 0.000 2.707 44 H HA 0.094 4.650 4.556 0.000 0.000 0.359 44 H C -1.572 173.601 175.328 -0.259 0.000 1.113 44 H CA -1.580 54.302 56.048 -0.277 0.000 1.422 44 H CB 0.785 30.447 29.762 -0.167 0.000 1.443 44 H HN 0.330 nan 8.280 nan 0.000 0.591 45 P HA -0.151 nan 4.420 nan 0.000 0.218 45 P C 0.579 177.851 177.300 -0.045 0.000 1.146 45 P CA 1.686 64.716 63.100 -0.116 0.000 0.813 45 P CB 0.121 31.754 31.700 -0.112 0.000 0.778 46 D N -3.078 117.303 120.400 -0.032 0.000 2.328 46 D HA 0.202 4.843 4.640 0.000 0.000 0.221 46 D C 1.323 177.626 176.300 0.004 0.000 1.072 46 D CA 0.359 54.349 54.000 -0.017 0.000 0.850 46 D CB -0.636 40.141 40.800 -0.038 0.000 0.922 46 D HN 0.140 nan 8.370 nan 0.000 0.516 47 G N 0.242 109.053 108.800 0.018 0.000 2.195 47 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 47 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 47 G C 0.331 175.262 174.900 0.052 0.000 0.984 47 G CA -0.303 44.812 45.100 0.025 0.000 0.633 47 G HN 0.379 nan 8.290 nan 0.000 0.525 48 R N -0.068 120.493 120.500 0.101 0.000 2.543 48 R HA 0.494 4.834 4.340 0.000 0.000 0.277 48 R C -0.230 176.196 176.300 0.210 0.000 1.074 48 R CA -0.062 56.139 56.100 0.168 0.000 1.076 48 R CB 1.359 31.757 30.300 0.164 0.000 0.993 48 R HN 0.095 nan 8.270 nan 0.000 0.459 49 V N 4.016 124.036 119.914 0.176 0.000 2.444 49 V HA 0.266 4.386 4.120 0.000 0.000 0.294 49 V C -0.313 175.910 176.094 0.214 0.000 1.022 49 V CA -0.490 61.876 62.300 0.110 0.000 0.850 49 V CB 1.403 33.227 31.823 0.003 0.000 0.992 49 V HN 0.959 nan 8.190 nan 0.000 0.426 50 D N 3.299 123.764 120.400 0.108 0.000 3.057 50 D HA 0.679 5.319 4.640 0.000 0.000 0.328 50 D C -0.220 176.088 176.300 0.014 0.000 1.317 50 D CA -0.323 53.727 54.000 0.083 0.000 0.973 50 D CB 1.601 42.457 40.800 0.094 0.000 1.424 50 D HN 0.704 nan 8.370 nan 0.000 0.569 51 G N -1.216 107.541 108.800 -0.072 0.000 2.620 51 G HA2 0.663 4.623 3.960 0.000 0.000 0.301 51 G HA3 0.663 4.623 3.960 0.000 0.000 0.301 51 G C -0.815 174.123 174.900 0.063 0.000 1.347 51 G CA -0.476 44.610 45.100 -0.023 0.000 0.971 51 G HN 1.074 nan 8.290 nan 0.000 0.488 52 V N -0.882 119.238 119.914 0.343 0.000 3.114 52 V HA 0.639 4.759 4.120 0.000 0.000 0.308 52 V C 0.484 176.873 176.094 0.493 0.000 1.168 52 V CA -1.263 61.303 62.300 0.443 0.000 1.015 52 V CB 2.093 34.081 31.823 0.274 0.000 1.050 52 V HN 0.747 nan 8.190 nan 0.000 0.433 53 R N -0.558 120.152 120.500 0.351 0.000 2.290 53 R HA 0.228 4.568 4.340 0.000 0.000 0.197 53 R C 0.130 176.614 176.300 0.308 0.000 0.913 53 R CA -0.066 56.160 56.100 0.210 0.000 1.040 53 R CB 0.360 30.656 30.300 -0.007 0.000 0.992 53 R HN 0.823 nan 8.270 nan 0.000 0.500 54 E N 2.796 123.151 120.200 0.258 0.000 2.029 54 E HA -0.045 4.305 4.350 0.000 0.000 0.276 54 E C 0.765 177.438 176.600 0.121 0.000 1.163 54 E CA 0.057 56.560 56.400 0.173 0.000 0.909 54 E CB 0.634 30.404 29.700 0.115 0.000 1.046 54 E HN 0.188 nan 8.360 nan 0.000 0.406 55 K N 2.020 122.473 120.400 0.087 0.000 2.281 55 K HA -0.186 4.134 4.320 0.000 0.000 0.203 55 K C 1.277 177.787 176.600 -0.150 0.000 1.046 55 K CA 1.647 57.846 56.287 -0.147 0.000 0.938 55 K CB -0.049 32.410 32.500 -0.069 0.000 0.737 55 K HN 0.336 nan 8.250 nan 0.000 0.458 56 S N 0.276 115.940 115.700 -0.061 0.000 2.527 56 S HA -0.075 4.395 4.470 0.000 0.000 0.222 56 S C 0.540 175.095 174.600 -0.075 0.000 0.985 56 S CA -0.133 58.029 58.200 -0.064 0.000 0.921 56 S CB -0.289 62.892 63.200 -0.032 0.000 0.772 56 S HN 0.346 nan 8.310 nan 0.000 0.529 57 D N 3.721 124.087 120.400 -0.056 0.000 2.533 57 D HA 0.048 4.688 4.640 0.000 0.000 0.236 57 D C -1.229 174.987 176.300 -0.139 0.000 1.137 57 D CA -1.144 52.819 54.000 -0.061 0.000 0.867 57 D CB 1.419 42.227 40.800 0.013 0.000 1.170 57 D HN 0.168 nan 8.370 nan 0.000 0.474 58 P HA -0.070 nan 4.420 nan 0.000 0.236 58 P C 0.412 177.497 177.300 -0.358 0.000 1.177 58 P CA 0.711 63.613 63.100 -0.329 0.000 0.773 58 P CB 0.258 31.712 31.700 -0.410 0.000 0.878 59 H N 0.018 119.060 119.070 -0.047 0.000 2.519 59 H HA 0.235 4.791 4.556 0.000 0.000 0.289 59 H C 1.619 176.891 175.328 -0.093 0.000 1.040 59 H CA 0.176 56.178 56.048 -0.076 0.000 1.165 59 H CB -0.087 29.616 29.762 -0.098 0.000 1.462 59 H HN 0.351 nan 8.280 nan 0.000 0.555 60 I N -2.282 118.279 120.570 -0.015 0.000 4.018 60 I HA 0.226 4.396 4.170 0.000 0.000 0.337 60 I C 0.720 176.808 176.117 -0.049 0.000 1.327 60 I CA -0.304 60.986 61.300 -0.016 0.000 1.100 60 I CB 0.354 38.341 38.000 -0.021 0.000 1.025 60 I HN -0.193 nan 8.210 nan 0.000 0.396 61 K N 3.399 123.758 120.400 -0.067 0.000 2.349 61 K HA 0.476 4.796 4.320 0.000 0.000 0.289 61 K C -0.890 175.676 176.600 -0.057 0.000 1.064 61 K CA -0.230 56.016 56.287 -0.068 0.000 0.947 61 K CB 0.589 33.043 32.500 -0.076 0.000 1.007 61 K HN 0.371 nan 8.250 nan 0.000 0.478 62 L N 2.645 123.836 121.223 -0.054 0.000 2.303 62 L HA 0.440 4.780 4.340 0.000 0.000 0.266 62 L C -0.664 176.171 176.870 -0.058 0.000 1.011 62 L CA -1.323 53.475 54.840 -0.070 0.000 0.818 62 L CB 1.823 43.831 42.059 -0.086 0.000 1.326 62 L HN 0.528 nan 8.230 nan 0.000 0.435 63 Q N 1.699 121.457 119.800 -0.070 0.000 2.327 63 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 63 Q C -1.534 174.458 176.000 -0.013 0.000 1.022 63 Q CA -0.316 55.465 55.803 -0.037 0.000 0.773 63 Q CB 1.458 30.170 28.738 -0.043 0.000 1.251 63 Q HN 0.374 nan 8.270 nan 0.000 0.457 64 L N 3.200 124.437 121.223 0.023 0.000 2.334 64 L HA 0.565 4.905 4.340 0.000 0.000 0.277 64 L C -0.463 176.476 176.870 0.115 0.000 1.075 64 L CA -0.285 54.594 54.840 0.065 0.000 0.804 64 L CB 1.399 43.512 42.059 0.090 0.000 1.174 64 L HN 0.752 nan 8.230 nan 0.000 0.438 65 Q N 2.222 122.112 119.800 0.151 0.000 2.263 65 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 65 Q C -1.097 175.014 176.000 0.186 0.000 0.984 65 Q CA -0.391 55.514 55.803 0.170 0.000 0.813 65 Q CB 1.994 30.840 28.738 0.180 0.000 1.299 65 Q HN 0.721 nan 8.270 nan 0.000 0.428 66 A N 2.888 125.798 122.820 0.149 0.000 2.409 66 A HA 0.417 4.737 4.320 0.000 0.000 0.262 66 A C 0.444 178.082 177.584 0.091 0.000 1.113 66 A CA -0.133 51.975 52.037 0.119 0.000 0.790 66 A CB 0.684 19.724 19.000 0.066 0.000 1.046 66 A HN 0.868 nan 8.150 nan 0.000 0.496 67 E N 1.069 121.303 120.200 0.057 0.000 2.307 67 E HA 0.095 4.445 4.350 0.000 0.000 0.195 67 E C 0.471 177.007 176.600 -0.107 0.000 0.975 67 E CA 1.287 57.652 56.400 -0.058 0.000 0.878 67 E CB 0.205 29.730 29.700 -0.291 0.000 0.845 67 E HN 0.869 nan 8.360 nan 0.000 0.488 68 E N -1.989 118.167 120.200 -0.073 0.000 2.435 68 E HA 0.257 4.607 4.350 0.000 0.000 0.277 68 E C -0.919 175.673 176.600 -0.013 0.000 1.106 68 E CA -1.009 55.356 56.400 -0.059 0.000 0.868 68 E CB 0.323 29.965 29.700 -0.097 0.000 1.454 68 E HN -0.118 nan 8.360 nan 0.000 0.452 69 R N -0.010 120.489 120.500 -0.001 0.000 2.486 69 R HA 0.167 4.507 4.340 0.000 0.000 0.303 69 R C 0.858 177.200 176.300 0.070 0.000 0.958 69 R CA 1.990 58.103 56.100 0.022 0.000 1.077 69 R CB -0.454 29.855 30.300 0.015 0.000 0.921 69 R HN 0.902 nan 8.270 nan 0.000 0.406 70 G N 2.397 111.246 108.800 0.082 0.000 2.189 70 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 70 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 70 G C -0.182 174.833 174.900 0.192 0.000 0.975 70 G CA 0.325 45.511 45.100 0.144 0.000 0.644 70 G HN 0.512 nan 8.290 nan 0.000 0.537 71 V N 0.837 120.819 119.914 0.114 0.000 2.540 71 V HA 0.782 4.902 4.120 0.000 0.000 0.302 71 V C 0.522 176.705 176.094 0.148 0.000 1.035 71 V CA -0.265 62.075 62.300 0.066 0.000 0.873 71 V CB 1.692 33.442 31.823 -0.123 0.000 0.992 71 V HN 1.160 nan 8.190 nan 0.000 0.428 72 V N 1.789 121.861 119.914 0.263 0.000 3.141 72 V HA 0.999 5.119 4.120 0.000 0.000 0.312 72 V C -0.253 176.079 176.094 0.397 0.000 1.157 72 V CA -0.583 61.907 62.300 0.316 0.000 1.041 72 V CB 2.321 34.322 31.823 0.297 0.000 1.071 72 V HN 0.961 nan 8.190 nan 0.000 0.441 73 S N 1.299 117.185 115.700 0.309 0.000 2.532 73 S HA 0.839 5.309 4.470 0.000 0.000 0.301 73 S C -0.806 173.892 174.600 0.164 0.000 1.083 73 S CA -0.738 57.578 58.200 0.193 0.000 1.025 73 S CB 1.450 64.723 63.200 0.122 0.000 1.056 73 S HN 0.862 nan 8.310 nan 0.000 0.494 74 I N 1.841 122.475 120.570 0.107 0.000 2.411 74 I HA 0.450 4.620 4.170 0.000 0.000 0.284 74 I C -0.256 175.816 176.117 -0.074 0.000 1.012 74 I CA -0.444 60.830 61.300 -0.043 0.000 1.119 74 I CB 1.733 39.598 38.000 -0.226 0.000 1.261 74 I HN 0.638 nan 8.210 nan 0.000 0.448 75 K N 4.940 125.249 120.400 -0.152 0.000 2.274 75 K HA 0.550 4.870 4.320 0.000 0.000 0.262 75 K C 0.076 176.532 176.600 -0.240 0.000 0.961 75 K CA -0.568 55.515 56.287 -0.341 0.000 0.833 75 K CB 1.701 33.833 32.500 -0.614 0.000 1.102 75 K HN 0.776 nan 8.250 nan 0.000 0.436 76 G N 3.042 111.712 108.800 -0.216 0.000 2.367 76 G HA2 0.110 4.070 3.960 0.000 0.000 0.280 76 G HA3 0.110 4.070 3.960 0.000 0.000 0.280 76 G C 0.989 175.813 174.900 -0.127 0.000 1.175 76 G CA -0.563 44.459 45.100 -0.131 0.000 1.001 76 G HN 0.503 nan 8.290 nan 0.000 0.437 77 V N 3.091 122.948 119.914 -0.095 0.000 2.231 77 V HA -0.248 3.872 4.120 0.000 0.000 0.248 77 V C 3.016 179.086 176.094 -0.039 0.000 1.054 77 V CA 2.553 64.806 62.300 -0.078 0.000 1.015 77 V CB -0.775 31.013 31.823 -0.059 0.000 0.638 77 V HN 0.722 nan 8.190 nan 0.000 0.444 78 S N -0.190 115.515 115.700 0.008 0.000 2.353 78 S HA -0.204 4.266 4.470 0.000 0.000 0.222 78 S C 2.062 176.711 174.600 0.081 0.000 1.035 78 S CA 1.746 59.987 58.200 0.067 0.000 1.025 78 S CB -0.462 62.823 63.200 0.140 0.000 0.902 78 S HN 0.633 nan 8.310 nan 0.000 0.440 79 A N 1.046 123.908 122.820 0.071 0.000 2.067 79 A HA 0.042 4.362 4.320 0.000 0.000 0.219 79 A C 1.129 178.693 177.584 -0.035 0.000 1.158 79 A CA 1.434 53.469 52.037 -0.004 0.000 0.661 79 A CB -0.864 18.104 19.000 -0.054 0.000 0.801 79 A HN 0.794 nan 8.150 nan 0.000 0.452 80 N N -1.350 117.310 118.700 -0.068 0.000 2.727 80 N HA -0.171 4.569 4.740 0.000 0.000 0.249 80 N C -0.358 175.079 175.510 -0.122 0.000 1.048 80 N CA 1.139 54.127 53.050 -0.103 0.000 0.714 80 N CB -1.149 37.316 38.487 -0.038 0.000 0.959 80 N HN 0.702 nan 8.380 nan 0.000 0.544 81 R N -0.136 120.261 120.500 -0.172 0.000 2.795 81 R HA 0.426 4.767 4.340 0.000 0.000 0.275 81 R C -1.018 175.142 176.300 -0.233 0.000 0.981 81 R CA -0.686 55.352 56.100 -0.103 0.000 0.917 81 R CB 1.012 31.295 30.300 -0.029 0.000 1.202 81 R HN 0.081 nan 8.270 nan 0.000 0.469 82 Y N 1.372 121.644 120.300 -0.047 0.000 2.330 82 Y HA 0.254 4.804 4.550 0.000 0.000 0.336 82 Y C 0.263 176.130 175.900 -0.055 0.000 1.036 82 Y CA -0.835 57.226 58.100 -0.065 0.000 1.125 82 Y CB 0.976 39.373 38.460 -0.105 0.000 1.194 82 Y HN 0.361 nan 8.280 nan 0.000 0.469 83 L N 3.313 124.581 121.223 0.074 0.000 2.514 83 L HA 0.479 4.819 4.340 0.000 0.000 0.280 83 L C -0.168 176.809 176.870 0.179 0.000 1.223 83 L CA 0.393 55.269 54.840 0.059 0.000 0.864 83 L CB -0.122 41.906 42.059 -0.051 0.000 1.118 83 L HN 0.757 nan 8.230 nan 0.000 0.494 84 A N 6.247 129.165 122.820 0.164 0.000 2.604 84 A HA 0.634 4.954 4.320 0.000 0.000 0.295 84 A C -1.181 176.514 177.584 0.185 0.000 1.067 84 A CA -0.642 51.498 52.037 0.172 0.000 0.683 84 A CB 1.243 20.268 19.000 0.042 0.000 1.281 84 A HN 0.768 nan 8.150 nan 0.000 0.407 85 M N 1.967 121.705 119.600 0.230 0.000 2.181 85 M HA 0.601 5.081 4.480 0.000 0.000 0.323 85 M C 0.150 176.613 176.300 0.271 0.000 1.004 85 M CA -0.442 55.008 55.300 0.249 0.000 0.941 85 M CB 1.128 33.979 32.600 0.419 0.000 1.579 85 M HN 1.006 nan 8.290 nan 0.000 0.427 86 K N 2.201 122.682 120.400 0.135 0.000 2.120 86 K HA 0.517 4.837 4.320 0.000 0.000 0.245 86 K C 0.909 177.449 176.600 -0.102 0.000 1.024 86 K CA 0.527 56.874 56.287 0.099 0.000 0.906 86 K CB -0.487 32.035 32.500 0.037 0.000 1.051 86 K HN 0.886 nan 8.250 nan 0.000 0.491 87 E N 0.733 120.853 120.200 -0.134 0.000 2.171 87 E HA -0.216 4.134 4.350 0.000 0.000 0.197 87 E C 1.223 177.760 176.600 -0.105 0.000 0.997 87 E CA 1.986 58.173 56.400 -0.355 0.000 0.810 87 E CB -0.717 28.968 29.700 -0.025 0.000 0.738 87 E HN 0.811 nan 8.360 nan 0.000 0.467 88 D N -2.593 117.797 120.400 -0.018 0.000 2.342 88 D HA 0.331 4.971 4.640 0.000 0.000 0.221 88 D C 1.304 177.496 176.300 -0.179 0.000 1.101 88 D CA 0.552 54.541 54.000 -0.017 0.000 0.837 88 D CB 0.017 40.804 40.800 -0.022 0.000 0.938 88 D HN 0.771 nan 8.370 nan 0.000 0.508 89 G N -0.954 107.780 108.800 -0.109 0.000 2.159 89 G HA2 -0.256 3.704 3.960 0.000 0.000 0.256 89 G HA3 -0.256 3.704 3.960 0.000 0.000 0.256 89 G C 0.661 175.497 174.900 -0.108 0.000 0.977 89 G CA 0.191 45.143 45.100 -0.248 0.000 0.652 89 G HN 0.808 nan 8.290 nan 0.000 0.531 90 R N -0.693 119.761 120.500 -0.078 0.000 2.490 90 R HA 0.810 5.150 4.340 0.000 0.000 0.280 90 R C -0.009 176.104 176.300 -0.312 0.000 1.077 90 R CA 0.205 56.215 56.100 -0.150 0.000 1.065 90 R CB 0.616 30.896 30.300 -0.033 0.000 1.003 90 R HN 0.690 nan 8.270 nan 0.000 0.470 91 L N 1.889 122.615 121.223 -0.827 0.000 2.334 91 L HA 0.855 5.195 4.340 0.000 0.000 0.275 91 L C -0.410 176.209 176.870 -0.418 0.000 1.036 91 L CA -0.444 54.042 54.840 -0.589 0.000 0.807 91 L CB 1.673 43.308 42.059 -0.707 0.000 1.231 91 L HN 0.913 nan 8.230 nan 0.000 0.438 92 L N 1.149 122.271 121.223 -0.167 0.000 3.079 92 L HA 0.963 5.303 4.340 0.000 0.000 0.278 92 L C -1.471 175.387 176.870 -0.021 0.000 1.026 92 L CA -0.858 53.941 54.840 -0.068 0.000 0.963 92 L CB 1.551 43.589 42.059 -0.035 0.000 1.526 92 L HN 0.532 nan 8.230 nan 0.000 0.397 93 A N 0.495 123.315 122.820 -0.000 0.000 2.343 93 A HA 0.896 5.216 4.320 0.000 0.000 0.308 93 A C -0.436 177.168 177.584 0.032 0.000 1.092 93 A CA 0.086 52.132 52.037 0.016 0.000 0.751 93 A CB 1.316 20.310 19.000 -0.010 0.000 1.203 93 A HN 1.193 nan 8.150 nan 0.000 0.452 94 S N 1.411 117.147 115.700 0.061 0.000 2.608 94 S HA 0.673 5.143 4.470 0.000 0.000 0.291 94 S C 1.055 175.725 174.600 0.117 0.000 1.146 94 S CA 0.044 58.282 58.200 0.063 0.000 1.043 94 S CB 1.613 64.836 63.200 0.038 0.000 1.037 94 S HN 1.250 nan 8.310 nan 0.000 0.520 95 K N 0.748 121.201 120.400 0.088 0.000 2.211 95 K HA 0.195 4.515 4.320 0.000 0.000 0.203 95 K C 1.178 177.870 176.600 0.153 0.000 1.050 95 K CA 1.411 57.767 56.287 0.114 0.000 0.945 95 K CB -0.663 31.875 32.500 0.064 0.000 0.732 95 K HN 0.733 nan 8.250 nan 0.000 0.451 96 S N 0.026 115.769 115.700 0.072 0.000 2.501 96 S HA 0.523 4.993 4.470 0.000 0.000 0.301 96 S C -0.389 174.135 174.600 -0.125 0.000 1.096 96 S CA -0.611 57.581 58.200 -0.013 0.000 1.063 96 S CB 1.542 64.731 63.200 -0.019 0.000 1.042 96 S HN 0.233 nan 8.310 nan 0.000 0.494 97 V N 5.088 124.811 119.914 -0.317 0.000 2.508 97 V HA 0.415 4.535 4.120 0.000 0.000 0.281 97 V C 0.947 176.907 176.094 -0.224 0.000 1.041 97 V CA 0.012 62.040 62.300 -0.454 0.000 1.016 97 V CB 0.320 31.766 31.823 -0.628 0.000 0.984 97 V HN 1.041 nan 8.190 nan 0.000 0.478 98 T N 0.106 114.533 114.554 -0.211 0.000 2.858 98 T HA 0.330 4.680 4.350 0.000 0.000 0.285 98 T C 0.625 175.278 174.700 -0.079 0.000 1.052 98 T CA -0.321 61.719 62.100 -0.099 0.000 1.009 98 T CB 1.738 70.561 68.868 -0.075 0.000 1.241 98 T HN 0.612 nan 8.240 nan 0.000 0.542 99 D N -0.374 120.021 120.400 -0.010 0.000 2.392 99 D HA -0.074 4.566 4.640 0.000 0.000 0.228 99 D C 0.863 177.094 176.300 -0.116 0.000 1.003 99 D CA 0.469 54.490 54.000 0.036 0.000 0.917 99 D CB -0.083 40.693 40.800 -0.040 0.000 0.890 99 D HN 0.808 nan 8.370 nan 0.000 0.532 100 E N -0.574 119.518 120.200 -0.179 0.000 2.463 100 E HA 0.095 4.445 4.350 0.000 0.000 0.193 100 E C 0.566 176.954 176.600 -0.353 0.000 1.041 100 E CA -0.194 56.077 56.400 -0.215 0.000 0.879 100 E CB 0.314 29.996 29.700 -0.029 0.000 0.997 100 E HN 0.255 nan 8.360 nan 0.000 0.478 101 C N 0.698 119.681 119.300 -0.528 0.000 2.780 101 C HA 0.290 4.750 4.460 0.000 0.000 0.287 101 C C -0.018 174.363 174.990 -1.014 0.000 1.288 101 C CA -0.517 58.112 59.018 -0.649 0.000 1.713 101 C CB -1.236 26.119 27.740 -0.641 0.000 1.955 101 C HN 0.141 nan 8.230 nan 0.000 0.613 102 F N 0.516 120.085 119.950 -0.635 0.000 2.469 102 F HA 0.666 5.193 4.527 0.000 0.000 0.332 102 F C -0.229 175.032 175.800 -0.898 0.000 1.103 102 F CA -1.109 56.561 58.000 -0.550 0.000 0.979 102 F CB 0.729 39.493 39.000 -0.394 0.000 1.137 102 F HN -0.027 nan 8.300 nan 0.000 0.463 103 F N 1.837 121.816 119.950 0.048 0.000 2.578 103 F HA 0.479 5.006 4.527 0.000 0.000 0.311 103 F C -0.771 175.041 175.800 0.020 0.000 1.094 103 F CA -1.208 56.806 58.000 0.022 0.000 0.923 103 F CB 1.345 40.459 39.000 0.190 0.000 1.230 103 F HN 0.182 nan 8.300 nan 0.000 0.450 104 F N 1.609 121.718 119.950 0.266 0.000 2.506 104 F HA 0.165 4.692 4.527 0.000 0.000 0.371 104 F C 0.636 176.510 175.800 0.123 0.000 1.078 104 F CA -0.133 57.955 58.000 0.147 0.000 1.195 104 F CB 0.541 39.581 39.000 0.067 0.000 1.099 104 F HN 0.461 nan 8.300 nan 0.000 0.548 105 E N 4.269 124.612 120.200 0.239 0.000 2.174 105 E HA 0.385 4.735 4.350 0.000 0.000 0.282 105 E C -0.729 175.865 176.600 -0.011 0.000 0.992 105 E CA -0.969 55.407 56.400 -0.040 0.000 0.803 105 E CB 0.892 30.619 29.700 0.045 0.000 1.090 105 E HN 0.557 nan 8.360 nan 0.000 0.396 106 R N 4.127 124.575 120.500 -0.086 0.000 2.621 106 R HA 0.341 4.681 4.340 0.000 0.000 0.292 106 R C -1.980 174.314 176.300 -0.010 0.000 0.969 106 R CA -0.803 55.297 56.100 -0.001 0.000 0.887 106 R CB 1.134 31.467 30.300 0.056 0.000 1.180 106 R HN 0.472 nan 8.270 nan 0.000 0.450 107 L N 4.102 125.338 121.223 0.021 0.000 2.272 107 L HA 0.437 4.777 4.340 0.000 0.000 0.284 107 L C -0.535 176.366 176.870 0.051 0.000 1.045 107 L CA -0.012 54.852 54.840 0.040 0.000 0.842 107 L CB 0.665 42.745 42.059 0.036 0.000 1.224 107 L HN 0.679 nan 8.230 nan 0.000 0.430 108 E N 1.919 122.164 120.200 0.075 0.000 2.391 108 E HA 0.097 4.447 4.350 0.000 0.000 0.255 108 E C 1.194 177.834 176.600 0.068 0.000 1.187 108 E CA 0.582 57.027 56.400 0.074 0.000 0.941 108 E CB 0.564 30.320 29.700 0.093 0.000 1.010 108 E HN 0.705 nan 8.360 nan 0.000 0.458 109 S N 0.798 116.532 115.700 0.057 0.000 2.419 109 S HA -0.198 4.272 4.470 0.000 0.000 0.233 109 S C 1.090 175.725 174.600 0.058 0.000 1.016 109 S CA 1.220 59.448 58.200 0.047 0.000 0.974 109 S CB -0.359 62.863 63.200 0.036 0.000 0.786 109 S HN 0.536 nan 8.310 nan 0.000 0.492 110 N N 1.705 120.463 118.700 0.097 0.000 2.521 110 N HA 0.007 4.747 4.740 0.000 0.000 0.188 110 N C -0.094 175.482 175.510 0.110 0.000 1.146 110 N CA 0.468 53.601 53.050 0.139 0.000 0.893 110 N CB -0.930 37.693 38.487 0.226 0.000 0.975 110 N HN 0.299 nan 8.380 nan 0.000 0.451 111 N N -1.631 117.105 118.700 0.061 0.000 2.829 111 N HA -0.193 4.547 4.740 0.000 0.000 0.250 111 N C -1.409 174.035 175.510 -0.109 0.000 1.090 111 N CA 0.638 53.667 53.050 -0.035 0.000 0.781 111 N CB -1.762 36.663 38.487 -0.103 0.000 1.124 111 N HN 0.483 nan 8.380 nan 0.000 0.559 112 Y N 0.094 120.428 120.300 0.056 0.000 2.568 112 Y HA 0.546 5.097 4.550 0.000 0.000 0.327 112 Y C 0.992 176.947 175.900 0.092 0.000 1.163 112 Y CA -0.794 57.359 58.100 0.089 0.000 1.219 112 Y CB 0.982 39.490 38.460 0.079 0.000 1.308 112 Y HN -0.117 nan 8.280 nan 0.000 0.503 113 N N -0.116 118.781 118.700 0.329 0.000 2.466 113 N HA 0.504 5.244 4.740 0.000 0.000 0.294 113 N C -0.965 174.647 175.510 0.169 0.000 1.129 113 N CA -0.555 52.593 53.050 0.162 0.000 0.931 113 N CB 1.562 40.138 38.487 0.149 0.000 1.193 113 N HN 0.631 nan 8.380 nan 0.000 0.500 114 T N -1.909 112.611 114.554 -0.057 0.000 2.900 114 T HA 0.595 4.945 4.350 0.000 0.000 0.295 114 T C -1.310 173.250 174.700 -0.234 0.000 1.044 114 T CA -0.623 61.536 62.100 0.098 0.000 0.995 114 T CB 0.771 69.774 68.868 0.225 0.000 1.072 114 T HN 0.284 nan 8.240 nan 0.000 0.473 115 Y N 0.589 121.088 120.300 0.332 0.000 2.363 115 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 115 Y C 0.441 176.535 175.900 0.323 0.000 0.984 115 Y CA -0.959 57.267 58.100 0.210 0.000 1.248 115 Y CB 1.609 39.973 38.460 -0.159 0.000 1.116 115 Y HN 0.638 nan 8.280 nan 0.000 0.470 116 R N 1.842 122.585 120.500 0.405 0.000 2.393 116 R HA 0.475 4.815 4.340 0.000 0.000 0.310 116 R C -0.072 176.469 176.300 0.403 0.000 0.968 116 R CA -0.521 55.693 56.100 0.189 0.000 0.867 116 R CB 1.185 31.405 30.300 -0.134 0.000 1.124 116 R HN 0.631 nan 8.270 nan 0.000 0.450 117 S N 2.518 118.430 115.700 0.354 0.000 2.546 117 S HA -0.025 4.445 4.470 0.000 0.000 0.290 117 S C 1.206 175.768 174.600 -0.065 0.000 1.290 117 S CA 0.010 58.261 58.200 0.086 0.000 1.069 117 S CB 0.662 63.956 63.200 0.158 0.000 0.846 117 S HN 0.777 nan 8.310 nan 0.000 0.495 118 R N 3.514 123.804 120.500 -0.349 0.000 2.189 118 R HA 0.029 4.369 4.340 0.000 0.000 0.218 118 R C 2.084 178.223 176.300 -0.267 0.000 1.074 118 R CA 1.358 57.206 56.100 -0.419 0.000 0.991 118 R CB -0.073 29.815 30.300 -0.687 0.000 0.883 118 R HN 0.729 nan 8.270 nan 0.000 0.457 119 K N -0.780 119.374 120.400 -0.411 0.000 2.099 119 K HA -0.038 4.282 4.320 0.000 0.000 0.203 119 K C -0.301 175.881 176.600 -0.696 0.000 1.047 119 K CA 0.699 56.624 56.287 -0.603 0.000 0.963 119 K CB 0.299 32.273 32.500 -0.877 0.000 0.759 119 K HN 0.057 nan 8.250 nan 0.000 0.451 120 Y N 1.452 121.624 120.300 -0.214 0.000 2.958 120 Y HA 0.126 4.676 4.550 0.000 0.000 0.336 120 Y C 0.794 176.501 175.900 -0.322 0.000 1.160 120 Y CA -0.682 57.171 58.100 -0.411 0.000 1.292 120 Y CB 0.442 38.557 38.460 -0.575 0.000 1.306 120 Y HN 0.108 nan 8.280 nan 0.000 0.547 121 T N -3.324 111.145 114.554 -0.142 0.000 3.093 121 T HA -0.186 4.164 4.350 0.000 0.000 0.270 121 T C 1.352 175.999 174.700 -0.089 0.000 1.170 121 T CA 1.504 63.572 62.100 -0.053 0.000 1.072 121 T CB -0.207 68.647 68.868 -0.023 0.000 0.863 121 T HN 0.517 nan 8.240 nan 0.000 0.562 122 S N -2.191 113.419 115.700 -0.150 0.000 2.603 122 S HA 0.307 4.777 4.470 0.000 0.000 0.232 122 S C -0.216 174.529 174.600 0.243 0.000 1.016 122 S CA -1.059 57.142 58.200 0.001 0.000 0.976 122 S CB 0.005 63.240 63.200 0.058 0.000 0.921 122 S HN 0.489 nan 8.310 nan 0.000 0.516 123 W N 1.759 123.080 121.300 0.035 0.000 2.469 123 W HA 0.646 5.307 4.660 0.000 0.000 0.320 123 W C -0.757 175.790 176.519 0.046 0.000 1.086 123 W CA -2.108 55.303 57.345 0.110 0.000 1.211 123 W CB -0.052 29.501 29.460 0.154 0.000 1.298 123 W HN 0.054 nan 8.180 nan 0.000 0.525 124 Y N 0.204 120.758 120.300 0.424 0.000 2.528 124 Y HA 0.448 4.998 4.550 0.000 0.000 0.335 124 Y C 0.486 176.564 175.900 0.297 0.000 1.093 124 Y CA -1.275 57.035 58.100 0.350 0.000 1.134 124 Y CB 0.771 39.402 38.460 0.284 0.000 1.253 124 Y HN -0.052 nan 8.280 nan 0.000 0.478 125 V N 2.339 122.497 119.914 0.406 0.000 2.637 125 V HA 0.594 4.714 4.120 0.000 0.000 0.296 125 V C 0.126 176.464 176.094 0.407 0.000 1.046 125 V CA 0.050 62.467 62.300 0.196 0.000 1.066 125 V CB 0.281 31.985 31.823 -0.198 0.000 0.968 125 V HN 0.865 nan 8.190 nan 0.000 0.483 126 A N 5.375 128.420 122.820 0.375 0.000 2.608 126 A HA 0.846 5.166 4.320 0.000 0.000 0.292 126 A C -1.530 176.231 177.584 0.295 0.000 1.066 126 A CA -0.602 51.676 52.037 0.403 0.000 0.676 126 A CB 1.388 20.532 19.000 0.239 0.000 1.277 126 A HN 0.653 nan 8.150 nan 0.000 0.413 127 L N 1.204 122.523 121.223 0.161 0.000 2.386 127 L HA 0.492 4.832 4.340 0.000 0.000 0.271 127 L C -0.080 176.772 176.870 -0.031 0.000 0.993 127 L CA -0.745 54.130 54.840 0.059 0.000 0.819 127 L CB 2.334 44.417 42.059 0.040 0.000 1.294 127 L HN 0.791 nan 8.230 nan 0.000 0.414 128 K N 0.659 121.015 120.400 -0.073 0.000 2.107 128 K HA 0.389 4.710 4.320 0.000 0.000 0.251 128 K C 1.155 177.719 176.600 -0.061 0.000 1.012 128 K CA -0.255 55.986 56.287 -0.077 0.000 0.920 128 K CB 0.795 33.233 32.500 -0.103 0.000 1.033 128 K HN 0.678 nan 8.250 nan 0.000 0.478 129 R N 0.575 121.072 120.500 -0.004 0.000 2.241 129 R HA -0.120 4.220 4.340 0.000 0.000 0.224 129 R C 2.026 178.413 176.300 0.144 0.000 1.101 129 R CA 2.338 58.498 56.100 0.100 0.000 0.995 129 R CB -1.722 28.604 30.300 0.042 0.000 0.870 129 R HN 0.876 nan 8.270 nan 0.000 0.463 130 T N -4.772 109.763 114.554 -0.031 0.000 3.023 130 T HA 0.307 4.657 4.350 0.000 0.000 0.266 130 T C 1.824 176.336 174.700 -0.315 0.000 1.093 130 T CA 1.308 63.360 62.100 -0.081 0.000 1.129 130 T CB 0.255 69.058 68.868 -0.109 0.000 0.899 130 T HN 1.414 nan 8.240 nan 0.000 0.491 131 G N 0.199 108.576 108.800 -0.705 0.000 2.184 131 G HA2 -0.146 3.815 3.960 0.000 0.000 0.206 131 G HA3 -0.146 3.815 3.960 0.000 0.000 0.206 131 G C -0.118 174.425 174.900 -0.595 0.000 0.995 131 G CA -0.277 44.035 45.100 -1.312 0.000 0.651 131 G HN 0.600 nan 8.290 nan 0.000 0.511 132 Q N 0.073 119.647 119.800 -0.377 0.000 2.214 132 Q HA 0.550 4.890 4.340 0.000 0.000 0.251 132 Q C 0.503 176.373 176.000 -0.216 0.000 0.936 132 Q CA -0.809 54.821 55.803 -0.289 0.000 0.894 132 Q CB 0.945 29.484 28.738 -0.332 0.000 1.252 132 Q HN 0.649 nan 8.270 nan 0.000 0.448 133 Y N -0.823 119.431 120.300 -0.076 0.000 2.385 133 Y HA 0.308 4.859 4.550 0.000 0.000 0.346 133 Y C 0.015 175.893 175.900 -0.036 0.000 1.270 133 Y CA -0.591 57.489 58.100 -0.033 0.000 1.472 133 Y CB 0.386 38.843 38.460 -0.005 0.000 1.354 133 Y HN 0.421 nan 8.280 nan 0.000 0.611 134 K N 2.889 123.440 120.400 0.252 0.000 2.244 134 K HA 0.433 4.754 4.320 0.000 0.000 0.260 134 K C -1.033 175.691 176.600 0.207 0.000 0.951 134 K CA -0.712 55.651 56.287 0.127 0.000 0.826 134 K CB 0.782 33.322 32.500 0.066 0.000 1.108 134 K HN 0.892 nan 8.250 nan 0.000 0.433 135 L N 3.724 125.011 121.223 0.107 0.000 2.615 135 L HA -0.080 4.260 4.340 0.000 0.000 0.284 135 L C 1.736 178.531 176.870 -0.125 0.000 1.237 135 L CA 0.363 55.208 54.840 0.008 0.000 0.905 135 L CB 0.446 42.442 42.059 -0.104 0.000 1.149 135 L HN 1.070 nan 8.230 nan 0.000 0.499 136 G N 1.261 109.939 108.800 -0.205 0.000 2.442 136 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 136 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 136 G C 1.573 175.993 174.900 -0.799 0.000 1.141 136 G CA 0.893 45.866 45.100 -0.211 0.000 0.763 136 G HN 0.765 nan 8.290 nan 0.000 0.554 137 S N 0.009 114.869 115.700 -1.400 0.000 2.469 137 S HA 0.029 4.500 4.470 0.000 0.000 0.238 137 S C 1.727 176.051 174.600 -0.460 0.000 0.998 137 S CA 1.135 58.512 58.200 -1.372 0.000 0.957 137 S CB -0.047 62.545 63.200 -1.013 0.000 0.764 137 S HN 0.457 nan 8.310 nan 0.000 0.514 138 K N 1.858 122.086 120.400 -0.287 0.000 2.373 138 K HA 0.133 4.453 4.320 0.000 0.000 0.202 138 K C 0.381 176.971 176.600 -0.017 0.000 1.025 138 K CA 0.223 56.447 56.287 -0.105 0.000 1.115 138 K CB 0.673 33.121 32.500 -0.088 0.000 0.858 138 K HN 0.608 nan 8.250 nan 0.000 0.525 139 T N -1.636 112.938 114.554 0.035 0.000 2.902 139 T HA 0.666 5.017 4.350 0.000 0.000 0.280 139 T C 0.465 175.288 174.700 0.205 0.000 0.992 139 T CA -0.722 61.464 62.100 0.143 0.000 1.015 139 T CB 2.011 71.051 68.868 0.287 0.000 1.044 139 T HN 0.127 nan 8.240 nan 0.000 0.520 140 G N 0.264 109.139 108.800 0.126 0.000 2.646 140 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 140 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 140 G C -2.662 172.173 174.900 -0.108 0.000 1.445 140 G CA -1.324 43.844 45.100 0.113 0.000 0.814 140 G HN 0.409 nan 8.290 nan 0.000 0.495 141 P HA -0.011 nan 4.420 nan 0.000 0.217 141 P C 1.613 178.831 177.300 -0.136 0.000 1.148 141 P CA 1.753 64.768 63.100 -0.141 0.000 0.828 141 P CB 0.332 32.056 31.700 0.039 0.000 0.783 142 G N -1.720 107.031 108.800 -0.082 0.000 3.337 142 G HA2 0.033 3.993 3.960 0.000 0.000 0.246 142 G HA3 0.033 3.993 3.960 0.000 0.000 0.246 142 G C 0.292 175.138 174.900 -0.090 0.000 1.131 142 G CA -0.099 44.958 45.100 -0.072 0.000 0.773 142 G HN 0.276 nan 8.290 nan 0.000 0.544 143 Q N -0.181 119.548 119.800 -0.118 0.000 2.299 143 Q HA 0.294 4.634 4.340 0.000 0.000 0.246 143 Q C 1.092 177.001 176.000 -0.151 0.000 0.935 143 Q CA -0.318 55.417 55.803 -0.113 0.000 0.887 143 Q CB 1.768 30.450 28.738 -0.093 0.000 1.223 143 Q HN 0.197 nan 8.270 nan 0.000 0.439 144 K N 1.327 121.638 120.400 -0.149 0.000 2.296 144 K HA -0.038 4.282 4.320 0.000 0.000 0.200 144 K C 1.527 177.982 176.600 -0.241 0.000 1.048 144 K CA 1.053 57.219 56.287 -0.203 0.000 0.966 144 K CB 0.032 32.429 32.500 -0.172 0.000 0.754 144 K HN 0.695 nan 8.250 nan 0.000 0.466 145 A N 1.358 124.072 122.820 -0.177 0.000 2.067 145 A HA -0.048 4.272 4.320 0.000 0.000 0.219 145 A C 1.881 179.362 177.584 -0.172 0.000 1.158 145 A CA 1.158 53.095 52.037 -0.168 0.000 0.661 145 A CB -0.675 18.281 19.000 -0.073 0.000 0.801 145 A HN 0.577 nan 8.150 nan 0.000 0.452 146 I N -3.432 117.059 120.570 -0.133 0.000 3.883 146 I HA 0.323 4.493 4.170 0.000 0.000 0.326 146 I C -0.300 175.837 176.117 0.033 0.000 1.283 146 I CA -0.184 61.136 61.300 0.035 0.000 1.161 146 I CB 0.006 37.933 38.000 -0.121 0.000 1.012 146 I HN -0.036 nan 8.210 nan 0.000 0.421 147 L N 2.241 123.308 121.223 -0.261 0.000 2.260 147 L HA 0.464 4.804 4.340 0.000 0.000 0.289 147 L C -0.967 175.714 176.870 -0.316 0.000 1.057 147 L CA -0.208 54.504 54.840 -0.213 0.000 0.811 147 L CB 0.527 42.315 42.059 -0.452 0.000 1.184 147 L HN 0.024 nan 8.230 nan 0.000 0.429 148 F N 3.527 123.612 119.950 0.224 0.000 2.579 148 F HA 0.599 5.127 4.527 0.000 0.000 0.324 148 F C -0.312 175.761 175.800 0.455 0.000 1.058 148 F CA -0.862 57.334 58.000 0.326 0.000 0.944 148 F CB 1.959 41.163 39.000 0.340 0.000 1.245 148 F HN 0.162 nan 8.300 nan 0.000 0.477 149 L N 5.203 126.808 121.223 0.637 0.000 2.372 149 L HA 0.607 4.947 4.340 0.000 0.000 0.274 149 L C -2.616 174.482 176.870 0.379 0.000 0.988 149 L CA -2.305 52.800 54.840 0.440 0.000 0.833 149 L CB 1.665 43.927 42.059 0.338 0.000 1.236 149 L HN 0.203 nan 8.230 nan 0.000 0.410 150 P HA 0.296 nan 4.420 nan 0.000 0.276 150 P C -1.233 176.179 177.300 0.186 0.000 1.230 150 P CA -0.180 63.067 63.100 0.245 0.000 0.776 150 P CB 1.042 32.871 31.700 0.215 0.000 0.888 151 M N 0.734 120.446 119.600 0.186 0.000 2.550 151 M HA 0.272 4.752 4.480 0.000 0.000 0.292 151 M C 0.435 176.788 176.300 0.087 0.000 1.221 151 M CA -0.949 54.434 55.300 0.138 0.000 0.873 151 M CB 2.358 35.074 32.600 0.192 0.000 1.727 151 M HN 0.196 nan 8.290 nan 0.000 0.459 152 S N 0.790 116.522 115.700 0.053 0.000 2.558 152 S HA 0.243 4.713 4.470 0.000 0.000 0.291 152 S C 0.771 175.367 174.600 -0.007 0.000 1.306 152 S CA 0.282 58.497 58.200 0.024 0.000 1.056 152 S CB 0.644 63.853 63.200 0.015 0.000 0.836 152 S HN 0.741 nan 8.310 nan 0.000 0.504 153 A N 4.589 127.396 122.820 -0.021 0.000 2.370 153 A HA 0.291 4.611 4.320 0.000 0.000 0.238 153 A C 0.673 178.221 177.584 -0.059 0.000 1.289 153 A CA -0.108 51.895 52.037 -0.056 0.000 0.885 153 A CB -0.077 18.893 19.000 -0.050 0.000 0.961 153 A HN 0.779 nan 8.150 nan 0.000 0.499 154 K N 0.000 120.375 120.400 -0.042 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 154 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543