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 2ba1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 R N 2.626 123.172 120.500 0.076 0.000 2.276 2 R HA 0.132 4.473 4.340 0.002 0.000 0.203 2 R C 0.357 176.704 176.300 0.078 0.000 1.017 2 R CA 0.348 56.479 56.100 0.052 0.000 1.010 2 R CB -0.493 29.826 30.300 0.031 0.000 0.900 2 R HN 0.635 nan 8.270 nan 0.000 0.469 3 F N 1.037 120.982 119.950 -0.007 0.000 2.646 3 F HA -0.018 4.510 4.527 0.001 0.000 0.363 3 F C 0.024 175.825 175.800 0.002 0.000 1.143 3 F CA 0.261 58.260 58.000 -0.001 0.000 1.356 3 F CB 0.545 39.546 39.000 0.002 0.000 1.055 3 F HN -0.312 nan 8.300 nan 0.000 0.606 4 V N 7.408 126.687 119.914 -1.059 0.000 2.891 4 V HA 0.286 4.407 4.120 0.002 0.000 0.304 4 V C -0.458 175.093 176.094 -0.905 0.000 1.171 4 V CA -1.133 60.715 62.300 -0.754 0.000 0.943 4 V CB 2.007 33.635 31.823 -0.326 0.000 1.037 4 V HN 0.716 nan 8.190 nan 0.000 0.427 5 M N 5.777 125.058 119.600 -0.531 0.000 2.478 5 M HA 0.512 4.993 4.480 0.002 0.000 0.327 5 M C -2.610 173.627 176.300 -0.106 0.000 1.187 5 M CA -2.547 52.594 55.300 -0.265 0.000 1.022 5 M CB 1.920 34.473 32.600 -0.079 0.000 1.629 5 M HN 0.311 nan 8.290 nan 0.000 0.461 6 P HA 0.186 nan 4.420 nan 0.000 0.271 6 P C 0.575 177.911 177.300 0.059 0.000 1.220 6 P CA 0.716 63.836 63.100 0.034 0.000 0.768 6 P CB 0.812 32.533 31.700 0.035 0.000 0.848 7 G N 2.695 111.569 108.800 0.123 0.000 2.284 7 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 7 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 7 G C -0.092 174.918 174.900 0.184 0.000 1.009 7 G CA -0.317 44.838 45.100 0.093 0.000 0.625 7 G HN 0.507 nan 8.290 nan 0.000 0.501 8 D N 1.206 121.685 120.400 0.131 0.000 2.488 8 D HA 0.290 4.931 4.640 0.002 0.000 0.238 8 D C 0.942 177.348 176.300 0.177 0.000 1.138 8 D CA 0.121 54.191 54.000 0.117 0.000 0.873 8 D CB 0.554 41.356 40.800 0.002 0.000 1.183 8 D HN 0.462 nan 8.370 nan 0.000 0.458 9 R N 3.042 123.620 120.500 0.129 0.000 2.347 9 R HA 0.148 4.489 4.340 0.002 0.000 0.304 9 R C 0.869 177.067 176.300 -0.169 0.000 1.072 9 R CA -0.203 55.823 56.100 -0.124 0.000 0.980 9 R CB 0.262 30.503 30.300 -0.099 0.000 0.986 9 R HN 0.509 nan 8.270 nan 0.000 0.448 10 I N 2.708 123.115 120.570 -0.271 0.000 3.462 10 I HA 0.219 4.390 4.170 0.002 0.000 0.290 10 I C 1.069 177.154 176.117 -0.053 0.000 1.236 10 I CA 0.703 61.909 61.300 -0.156 0.000 1.418 10 I CB 0.433 38.333 38.000 -0.168 0.000 1.102 10 I HN 0.911 nan 8.210 nan 0.000 0.441 11 G N 0.447 109.165 108.800 -0.137 0.000 2.357 11 G HA2 -0.011 3.950 3.960 0.002 0.000 0.289 11 G HA3 -0.011 3.950 3.960 0.002 0.000 0.289 11 G C -0.720 174.097 174.900 -0.138 0.000 1.302 11 G CA -0.223 44.849 45.100 -0.046 0.000 0.936 11 G HN 0.154 nan 8.290 nan 0.000 0.513 12 S N -0.399 115.216 115.700 -0.141 0.000 2.603 12 S HA 0.614 5.084 4.470 0.002 0.000 0.268 12 S C 1.551 176.080 174.600 -0.118 0.000 1.317 12 S CA 0.822 58.934 58.200 -0.146 0.000 1.012 12 S CB 1.682 64.796 63.200 -0.143 0.000 0.926 12 S HN 2.219 nan 8.310 nan 0.000 0.539 13 A N 0.737 123.503 122.820 -0.090 0.000 2.168 13 A HA 0.046 4.367 4.320 0.002 0.000 0.215 13 A C 2.068 179.620 177.584 -0.052 0.000 1.152 13 A CA 0.475 52.482 52.037 -0.050 0.000 0.716 13 A CB -0.556 18.426 19.000 -0.030 0.000 0.794 13 A HN 0.848 nan 8.150 nan 0.000 0.465 14 E N 0.726 120.874 120.200 -0.087 0.000 2.016 14 E HA -0.183 4.168 4.350 0.002 0.000 0.190 14 E C 2.032 178.558 176.600 -0.123 0.000 0.985 14 E CA 1.640 57.986 56.400 -0.090 0.000 0.802 14 E CB -0.316 29.327 29.700 -0.095 0.000 0.762 14 E HN 0.931 nan 8.360 nan 0.000 0.448 15 E N -0.481 119.579 120.200 -0.233 0.000 2.046 15 E HA -0.113 4.238 4.350 0.002 0.000 0.190 15 E C 0.483 176.919 176.600 -0.273 0.000 0.982 15 E CA 0.827 57.017 56.400 -0.349 0.000 0.800 15 E CB -0.351 28.963 29.700 -0.643 0.000 0.756 15 E HN 0.232 nan 8.360 nan 0.000 0.449 16 Y N 0.635 120.904 120.300 -0.051 0.000 2.419 16 Y HA 0.439 4.990 4.550 0.002 0.000 0.328 16 Y C -0.256 175.618 175.900 -0.043 0.000 1.162 16 Y CA -1.555 56.515 58.100 -0.050 0.000 1.174 16 Y CB 1.731 40.151 38.460 -0.066 0.000 1.228 16 Y HN -0.223 nan 8.280 nan 0.000 0.473 17 V N 3.375 123.380 119.914 0.151 0.000 2.370 17 V HA 0.137 4.258 4.120 0.002 0.000 0.283 17 V C -0.026 176.097 176.094 0.048 0.000 1.023 17 V CA -1.429 60.913 62.300 0.071 0.000 0.857 17 V CB 1.198 33.051 31.823 0.050 0.000 0.985 17 V HN 0.641 nan 8.190 nan 0.000 0.443 18 K N 3.489 123.912 120.400 0.038 0.000 2.511 18 K HA 0.184 4.505 4.320 0.002 0.000 0.277 18 K C 0.398 177.013 176.600 0.026 0.000 1.025 18 K CA 0.878 57.184 56.287 0.031 0.000 1.112 18 K CB 0.145 32.672 32.500 0.044 0.000 0.859 18 K HN 0.918 nan 8.250 nan 0.000 0.485 19 G N 2.836 111.646 108.800 0.017 0.000 3.176 19 G HA2 0.191 4.152 3.960 0.002 0.000 0.272 19 G HA3 0.191 4.152 3.960 0.002 0.000 0.272 19 G C -1.184 173.728 174.900 0.020 0.000 1.349 19 G CA -0.661 44.447 45.100 0.012 0.000 0.953 19 G HN 0.594 nan 8.290 nan 0.000 0.559 20 E N 0.050 120.258 120.200 0.014 0.000 2.465 20 E HA 0.326 4.677 4.350 0.002 0.000 0.260 20 E C 1.124 177.736 176.600 0.021 0.000 0.980 20 E CA 1.411 57.823 56.400 0.020 0.000 0.927 20 E CB 0.875 30.583 29.700 0.013 0.000 0.934 20 E HN 1.340 nan 8.360 nan 0.000 0.459 21 G N 1.807 110.630 108.800 0.038 0.000 2.143 21 G HA2 -0.243 3.718 3.960 0.002 0.000 0.249 21 G HA3 -0.243 3.718 3.960 0.002 0.000 0.249 21 G C 0.017 174.960 174.900 0.072 0.000 0.981 21 G CA 0.255 45.383 45.100 0.046 0.000 0.665 21 G HN 0.379 nan 8.290 nan 0.000 0.528 22 V N 0.103 120.071 119.914 0.089 0.000 2.925 22 V HA 0.843 4.964 4.120 0.002 0.000 0.311 22 V C -0.266 175.944 176.094 0.193 0.000 1.104 22 V CA -0.604 61.755 62.300 0.098 0.000 0.954 22 V CB 2.078 33.907 31.823 0.012 0.000 1.022 22 V HN 0.866 nan 8.190 nan 0.000 0.427 23 Y N 0.372 120.723 120.300 0.085 0.000 2.615 23 Y HA 0.835 5.386 4.550 0.002 0.000 0.341 23 Y C -0.724 175.263 175.900 0.144 0.000 1.089 23 Y CA -1.118 57.038 58.100 0.094 0.000 1.049 23 Y CB 1.699 40.209 38.460 0.083 0.000 1.296 23 Y HN 0.677 nan 8.280 nan 0.000 0.470 24 E N 1.456 121.806 120.200 0.250 0.000 2.212 24 E HA 0.515 4.865 4.350 0.002 0.000 0.268 24 E C -1.689 175.091 176.600 0.299 0.000 0.902 24 E CA -0.773 55.718 56.400 0.151 0.000 0.779 24 E CB 1.999 31.757 29.700 0.097 0.000 1.172 24 E HN 0.802 nan 8.360 nan 0.000 0.409 25 E N 2.607 122.971 120.200 0.272 0.000 2.406 25 E HA 0.349 4.700 4.350 0.002 0.000 0.297 25 E C -0.540 176.202 176.600 0.236 0.000 0.917 25 E CA 0.124 56.691 56.400 0.278 0.000 0.795 25 E CB 0.972 30.886 29.700 0.356 0.000 1.285 25 E HN 0.815 nan 8.360 nan 0.000 0.400 26 G N 2.830 111.717 108.800 0.144 0.000 2.273 26 G HA2 -0.204 3.757 3.960 0.002 0.000 0.280 26 G HA3 -0.204 3.757 3.960 0.002 0.000 0.280 26 G C 0.915 175.863 174.900 0.079 0.000 1.047 26 G CA 0.731 45.896 45.100 0.108 0.000 0.869 26 G HN 1.641 nan 8.290 nan 0.000 0.502 27 G N -1.763 107.073 108.800 0.060 0.000 2.166 27 G HA2 -0.212 3.749 3.960 0.002 0.000 0.260 27 G HA3 -0.212 3.749 3.960 0.002 0.000 0.260 27 G C 0.081 174.962 174.900 -0.031 0.000 0.986 27 G CA 1.126 46.234 45.100 0.015 0.000 0.683 27 G HN 1.056 nan 8.290 nan 0.000 0.527 28 E N -0.430 119.749 120.200 -0.036 0.000 2.212 28 E HA 0.619 4.969 4.350 0.002 0.000 0.268 28 E C 0.212 176.565 176.600 -0.412 0.000 0.902 28 E CA -0.793 55.457 56.400 -0.250 0.000 0.779 28 E CB 1.640 31.130 29.700 -0.350 0.000 1.172 28 E HN 0.264 nan 8.360 nan 0.000 0.409 29 L N 2.999 123.907 121.223 -0.524 0.000 2.275 29 L HA 0.476 4.817 4.340 0.002 0.000 0.288 29 L C -0.536 175.885 176.870 -0.747 0.000 1.046 29 L CA -0.460 54.105 54.840 -0.459 0.000 0.805 29 L CB 0.184 42.123 42.059 -0.201 0.000 1.193 29 L HN 0.353 nan 8.230 nan 0.000 0.426 30 F N 0.908 120.562 119.950 -0.494 0.000 2.611 30 F HA 0.681 5.209 4.527 0.001 0.000 0.324 30 F C 0.439 176.061 175.800 -0.298 0.000 1.061 30 F CA -0.946 56.803 58.000 -0.419 0.000 0.954 30 F CB 1.487 40.177 39.000 -0.517 0.000 1.301 30 F HN 0.392 nan 8.300 nan 0.000 0.482 31 A N 0.387 123.256 122.820 0.083 0.000 2.363 31 A HA 0.610 4.931 4.320 0.002 0.000 0.270 31 A C 0.602 178.318 177.584 0.221 0.000 1.121 31 A CA 0.224 52.310 52.037 0.082 0.000 0.800 31 A CB 0.331 19.331 19.000 0.000 0.000 1.052 31 A HN 1.025 nan 8.150 nan 0.000 0.493 32 A N 2.115 125.076 122.820 0.236 0.000 2.220 32 A HA 0.453 4.774 4.320 0.002 0.000 0.211 32 A C 0.771 178.411 177.584 0.092 0.000 1.176 32 A CA 1.141 53.317 52.037 0.232 0.000 0.834 32 A CB -0.437 18.689 19.000 0.209 0.000 0.868 32 A HN 1.734 nan 8.150 nan 0.000 0.488 33 V N -4.787 115.161 119.914 0.057 0.000 3.160 33 V HA 0.887 5.008 4.120 0.002 0.000 0.310 33 V C -0.119 175.959 176.094 -0.026 0.000 1.181 33 V CA -0.998 61.313 62.300 0.017 0.000 1.047 33 V CB 1.016 32.849 31.823 0.017 0.000 1.068 33 V HN 0.513 nan 8.190 nan 0.000 0.441 34 A N 0.008 122.812 122.820 -0.028 0.000 2.304 34 A HA 1.028 5.348 4.320 0.002 0.000 0.301 34 A C 0.567 178.126 177.584 -0.042 0.000 1.132 34 A CA 0.305 52.293 52.037 -0.081 0.000 0.819 34 A CB 0.578 19.591 19.000 0.022 0.000 1.094 34 A HN 2.712 nan 8.150 nan 0.000 0.492 35 G N 0.443 109.180 108.800 -0.106 0.000 2.350 35 G HA2 0.274 4.235 3.960 0.002 0.000 0.282 35 G HA3 0.274 4.235 3.960 0.002 0.000 0.282 35 G C -0.876 174.012 174.900 -0.019 0.000 1.314 35 G CA -0.454 44.654 45.100 0.014 0.000 0.915 35 G HN 0.841 nan 8.290 nan 0.000 0.499 36 K N 0.351 120.767 120.400 0.027 0.000 2.297 36 K HA 0.495 4.815 4.320 0.002 0.000 0.286 36 K C -0.045 176.536 176.600 -0.031 0.000 1.053 36 K CA -0.552 55.745 56.287 0.017 0.000 0.940 36 K CB 0.677 33.197 32.500 0.032 0.000 1.019 36 K HN 0.486 nan 8.250 nan 0.000 0.475 37 L N 7.307 128.500 121.223 -0.050 0.000 2.278 37 L HA 0.331 4.672 4.340 0.002 0.000 0.287 37 L C -0.913 175.911 176.870 -0.077 0.000 1.072 37 L CA -0.467 54.325 54.840 -0.080 0.000 0.819 37 L CB 0.410 42.409 42.059 -0.101 0.000 1.176 37 L HN 0.665 nan 8.230 nan 0.000 0.435 38 I N 6.720 127.238 120.570 -0.086 0.000 2.382 38 I HA 0.303 4.474 4.170 0.002 0.000 0.286 38 I C -0.263 175.778 176.117 -0.127 0.000 1.002 38 I CA -0.351 60.898 61.300 -0.084 0.000 1.135 38 I CB 1.811 39.779 38.000 -0.054 0.000 1.288 38 I HN 0.495 nan 8.210 nan 0.000 0.448 39 I N 6.564 127.041 120.570 -0.155 0.000 2.523 39 I HA 0.295 4.466 4.170 0.002 0.000 0.281 39 I C -0.034 176.011 176.117 -0.120 0.000 1.126 39 I CA -0.348 60.817 61.300 -0.226 0.000 1.187 39 I CB 0.291 38.050 38.000 -0.401 0.000 1.478 39 I HN 0.513 nan 8.210 nan 0.000 0.522 40 K N 5.112 125.467 120.400 -0.075 0.000 2.206 40 K HA 0.216 4.536 4.320 0.002 0.000 0.264 40 K C -0.422 176.171 176.600 -0.011 0.000 0.967 40 K CA -0.405 55.862 56.287 -0.032 0.000 0.844 40 K CB 0.958 33.443 32.500 -0.026 0.000 1.099 40 K HN 0.341 nan 8.250 nan 0.000 0.441 41 D N 4.283 124.688 120.400 0.008 0.000 2.812 41 D HA -0.197 4.444 4.640 0.002 0.000 0.237 41 D C -0.081 176.242 176.300 0.038 0.000 1.162 41 D CA 1.133 55.145 54.000 0.021 0.000 0.740 41 D CB -0.387 40.421 40.800 0.012 0.000 1.000 41 D HN 0.913 nan 8.370 nan 0.000 0.416 42 R N -3.203 117.341 120.500 0.073 0.000 4.002 42 R HA -0.269 4.072 4.340 0.002 0.000 0.443 42 R C 0.430 176.802 176.300 0.121 0.000 0.770 42 R CA 1.653 57.832 56.100 0.131 0.000 1.648 42 R CB -1.249 29.100 30.300 0.082 0.000 2.287 42 R HN 0.267 nan 8.270 nan 0.000 0.454 43 V N 1.310 121.247 119.914 0.038 0.000 2.461 43 V HA 0.572 4.693 4.120 0.002 0.000 0.275 43 V C 0.592 176.643 176.094 -0.072 0.000 1.047 43 V CA 0.067 62.368 62.300 0.002 0.000 0.955 43 V CB 1.480 33.303 31.823 -0.001 0.000 0.988 43 V HN 0.310 nan 8.190 nan 0.000 0.471 44 A N 6.163 128.925 122.820 -0.096 0.000 2.288 44 A HA 0.810 5.131 4.320 0.002 0.000 0.320 44 A C -0.179 177.348 177.584 -0.095 0.000 1.217 44 A CA -0.676 51.256 52.037 -0.175 0.000 0.840 44 A CB 0.697 19.539 19.000 -0.263 0.000 1.179 44 A HN 0.939 nan 8.150 nan 0.000 0.504 45 K N 0.723 121.070 120.400 -0.089 0.000 2.512 45 K HA 0.765 5.086 4.320 0.002 0.000 0.263 45 K C -1.719 174.849 176.600 -0.053 0.000 0.966 45 K CA -0.794 55.462 56.287 -0.050 0.000 0.851 45 K CB 2.093 34.574 32.500 -0.031 0.000 1.395 45 K HN 0.274 nan 8.250 nan 0.000 0.440 46 V N 1.259 121.153 119.914 -0.033 0.000 2.448 46 V HA 0.263 4.384 4.120 0.002 0.000 0.295 46 V C -0.552 175.531 176.094 -0.017 0.000 1.025 46 V CA -0.842 61.437 62.300 -0.035 0.000 0.859 46 V CB 1.357 33.158 31.823 -0.037 0.000 0.988 46 V HN 0.810 nan 8.190 nan 0.000 0.431 47 E N 2.426 122.618 120.200 -0.013 0.000 1.932 47 E HA 0.187 4.538 4.350 0.002 0.000 0.275 47 E C 0.220 176.826 176.600 0.009 0.000 1.159 47 E CA -0.048 56.352 56.400 0.001 0.000 0.905 47 E CB 0.919 30.623 29.700 0.006 0.000 1.059 47 E HN 0.671 nan 8.360 nan 0.000 0.400 48 S N 2.594 118.301 115.700 0.011 0.000 2.558 48 S HA -0.056 4.415 4.470 0.002 0.000 0.293 48 S C 1.039 175.657 174.600 0.030 0.000 1.292 48 S CA -0.594 57.617 58.200 0.018 0.000 1.063 48 S CB 0.205 63.415 63.200 0.018 0.000 0.831 48 S HN 0.506 nan 8.310 nan 0.000 0.499 49 I N 3.050 123.647 120.570 0.044 0.000 3.555 49 I HA 0.326 4.497 4.170 0.002 0.000 0.304 49 I C 0.709 176.850 176.117 0.040 0.000 1.246 49 I CA 0.367 61.700 61.300 0.055 0.000 1.220 49 I CB -0.394 37.659 38.000 0.088 0.000 1.001 49 I HN 0.387 nan 8.210 nan 0.000 0.513 50 S N 1.521 117.239 115.700 0.031 0.000 2.856 50 S HA 0.231 4.702 4.470 0.002 0.000 0.140 50 S C -2.626 171.986 174.600 0.021 0.000 0.931 50 S CA -0.871 57.344 58.200 0.024 0.000 0.993 50 S CB 0.027 63.242 63.200 0.025 0.000 1.688 50 S HN 0.264 nan 8.310 nan 0.000 0.529 51 P HA 0.238 nan 4.420 nan 0.000 0.267 51 P C -0.517 176.793 177.300 0.017 0.000 1.201 51 P CA -0.144 62.966 63.100 0.017 0.000 0.775 51 P CB 0.522 32.231 31.700 0.015 0.000 0.854 52 I N 3.855 124.435 120.570 0.017 0.000 2.328 52 I HA 0.203 4.374 4.170 0.002 0.000 0.287 52 I C -1.525 174.603 176.117 0.019 0.000 1.012 52 I CA -2.450 58.860 61.300 0.017 0.000 1.195 52 I CB 1.329 39.338 38.000 0.015 0.000 1.350 52 I HN 0.263 nan 8.210 nan 0.000 0.464 53 P HA -0.016 nan 4.420 nan 0.000 0.269 53 P C -0.681 176.634 177.300 0.026 0.000 1.211 53 P CA 0.105 63.221 63.100 0.026 0.000 0.781 53 P CB 1.051 32.772 31.700 0.035 0.000 0.877 54 E N 1.547 121.763 120.200 0.027 0.000 2.294 54 E HA 0.230 4.581 4.350 0.002 0.000 0.272 54 E C -0.571 176.046 176.600 0.029 0.000 0.896 54 E CA -0.699 55.716 56.400 0.025 0.000 0.802 54 E CB 1.010 30.722 29.700 0.021 0.000 1.267 54 E HN 0.217 nan 8.360 nan 0.000 0.406 55 I N 4.291 124.880 120.570 0.032 0.000 2.587 55 I HA 0.117 4.288 4.170 0.002 0.000 0.284 55 I C 0.209 176.343 176.117 0.029 0.000 1.134 55 I CA 0.057 61.379 61.300 0.036 0.000 1.410 55 I CB 0.044 38.066 38.000 0.036 0.000 1.392 55 I HN 0.248 nan 8.210 nan 0.000 0.545 56 V N 5.995 125.926 119.914 0.030 0.000 2.914 56 V HA 0.300 4.421 4.120 0.002 0.000 0.314 56 V C 0.378 176.488 176.094 0.026 0.000 1.084 56 V CA -1.439 60.876 62.300 0.025 0.000 0.963 56 V CB 2.295 34.131 31.823 0.021 0.000 1.025 56 V HN 0.674 nan 8.190 nan 0.000 0.432 57 K N 1.650 122.064 120.400 0.023 0.000 2.405 57 K HA 0.214 4.535 4.320 0.002 0.000 0.273 57 K C 1.025 177.639 176.600 0.024 0.000 1.116 57 K CA 1.398 57.699 56.287 0.023 0.000 1.155 57 K CB -0.575 31.937 32.500 0.019 0.000 0.858 57 K HN 1.200 nan 8.250 nan 0.000 0.477 58 G N 3.297 112.114 108.800 0.028 0.000 2.255 58 G HA2 -0.169 3.792 3.960 0.002 0.000 0.196 58 G HA3 -0.169 3.792 3.960 0.002 0.000 0.196 58 G C -0.308 174.612 174.900 0.032 0.000 0.998 58 G CA -0.180 44.936 45.100 0.027 0.000 0.656 58 G HN 0.663 nan 8.290 nan 0.000 0.490 59 D N 0.321 120.744 120.400 0.038 0.000 2.329 59 D HA 0.488 5.129 4.640 0.002 0.000 0.246 59 D C 0.377 176.718 176.300 0.069 0.000 1.111 59 D CA -0.056 53.973 54.000 0.048 0.000 0.941 59 D CB 2.079 42.909 40.800 0.050 0.000 1.169 59 D HN 0.065 nan 8.370 nan 0.000 0.441 60 V N 2.172 122.138 119.914 0.087 0.000 2.364 60 V HA 0.224 4.345 4.120 0.002 0.000 0.272 60 V C 0.429 176.663 176.094 0.232 0.000 1.036 60 V CA -0.390 61.993 62.300 0.138 0.000 0.880 60 V CB 1.465 33.364 31.823 0.127 0.000 0.991 60 V HN 0.203 nan 8.190 nan 0.000 0.460 61 V N 6.224 126.261 119.914 0.205 0.000 2.919 61 V HA 0.628 4.749 4.120 0.002 0.000 0.316 61 V C -0.815 175.306 176.094 0.045 0.000 1.077 61 V CA -0.871 61.541 62.300 0.187 0.000 0.977 61 V CB 2.355 34.227 31.823 0.082 0.000 1.039 61 V HN 0.729 nan 8.190 nan 0.000 0.441 62 L N 4.015 125.111 121.223 -0.213 0.000 2.298 62 L HA 0.919 5.260 4.340 0.002 0.000 0.284 62 L C 0.070 176.755 176.870 -0.308 0.000 1.013 62 L CA 0.655 55.166 54.840 -0.549 0.000 0.824 62 L CB 0.905 42.164 42.059 -1.332 0.000 1.221 62 L HN 0.741 nan 8.230 nan 0.000 0.418 63 G N 4.153 112.820 108.800 -0.222 0.000 2.730 63 G HA2 0.653 4.614 3.960 0.002 0.000 0.289 63 G HA3 0.653 4.614 3.960 0.002 0.000 0.289 63 G C -1.781 173.036 174.900 -0.137 0.000 1.341 63 G CA -0.883 44.129 45.100 -0.146 0.000 0.932 63 G HN 0.640 nan 8.290 nan 0.000 0.481 64 R N -0.144 120.293 120.500 -0.105 0.000 2.538 64 R HA 0.464 4.805 4.340 0.002 0.000 0.292 64 R C -0.433 175.824 176.300 -0.071 0.000 1.008 64 R CA -0.622 55.416 56.100 -0.102 0.000 0.896 64 R CB 1.903 32.127 30.300 -0.125 0.000 1.187 64 R HN 0.748 nan 8.270 nan 0.000 0.440 65 V N 3.765 123.648 119.914 -0.052 0.000 2.485 65 V HA 0.095 4.215 4.120 0.002 0.000 0.287 65 V C 1.107 177.196 176.094 -0.009 0.000 1.022 65 V CA 0.081 62.378 62.300 -0.005 0.000 1.067 65 V CB 0.807 32.651 31.823 0.036 0.000 0.967 65 V HN 0.677 nan 8.190 nan 0.000 0.479 66 V N 0.440 120.375 119.914 0.035 0.000 2.992 66 V HA 0.407 4.528 4.120 0.002 0.000 0.250 66 V C 0.568 176.807 176.094 0.241 0.000 1.090 66 V CA 1.129 63.472 62.300 0.072 0.000 1.101 66 V CB -0.291 31.557 31.823 0.043 0.000 0.743 66 V HN 0.946 nan 8.190 nan 0.000 0.468 67 D N -1.079 119.436 120.400 0.192 0.000 2.706 67 D HA 0.538 5.179 4.640 0.002 0.000 0.225 67 D C -1.447 174.912 176.300 0.099 0.000 1.241 67 D CA -0.359 53.737 54.000 0.160 0.000 0.784 67 D CB 1.972 42.825 40.800 0.088 0.000 1.521 67 D HN 0.188 nan 8.370 nan 0.000 0.461 68 L N 2.198 123.453 121.223 0.053 0.000 2.342 68 L HA 0.647 4.988 4.340 0.002 0.000 0.271 68 L C 0.452 177.328 176.870 0.010 0.000 1.008 68 L CA -0.767 54.094 54.840 0.035 0.000 0.818 68 L CB 2.097 44.175 42.059 0.032 0.000 1.296 68 L HN 0.298 nan 8.230 nan 0.000 0.427 69 R N 1.685 122.196 120.500 0.018 0.000 2.718 69 R HA 0.233 4.574 4.340 0.002 0.000 0.307 69 R C -0.075 176.235 176.300 0.016 0.000 1.244 69 R CA -0.252 55.856 56.100 0.014 0.000 1.348 69 R CB 0.237 30.550 30.300 0.022 0.000 1.304 69 R HN 0.712 nan 8.270 nan 0.000 0.663 70 N N 0.052 118.756 118.700 0.006 0.000 2.627 70 N HA -0.339 4.402 4.740 0.002 0.000 0.248 70 N C 0.411 175.924 175.510 0.004 0.000 1.173 70 N CA 1.368 54.419 53.050 0.002 0.000 0.741 70 N CB -0.286 38.201 38.487 0.000 0.000 1.128 70 N HN 0.465 nan 8.380 nan 0.000 0.562 71 S N -1.379 114.329 115.700 0.014 0.000 6.612 71 S HA 0.092 4.563 4.470 0.002 0.000 0.085 71 S C -0.871 173.761 174.600 0.055 0.000 1.265 71 S CA -0.355 57.850 58.200 0.009 0.000 1.330 71 S CB -0.178 63.073 63.200 0.085 0.000 1.817 71 S HN 0.209 nan 8.310 nan 0.000 0.551 72 I N 3.841 124.489 120.570 0.129 0.000 2.416 72 I HA 0.638 4.809 4.170 0.002 0.000 0.288 72 I C -0.301 175.864 176.117 0.080 0.000 1.051 72 I CA 0.060 61.449 61.300 0.150 0.000 1.375 72 I CB 0.543 38.613 38.000 0.117 0.000 1.407 72 I HN 0.520 nan 8.210 nan 0.000 0.516 73 A N 8.394 131.258 122.820 0.074 0.000 2.318 73 A HA 0.649 4.970 4.320 0.002 0.000 0.324 73 A C -0.833 176.783 177.584 0.052 0.000 1.170 73 A CA -0.727 51.343 52.037 0.055 0.000 0.810 73 A CB 1.019 20.046 19.000 0.045 0.000 1.198 73 A HN 0.774 nan 8.150 nan 0.000 0.484 74 L N 3.145 124.398 121.223 0.050 0.000 2.257 74 L HA 0.391 4.732 4.340 0.002 0.000 0.290 74 L C -1.093 175.796 176.870 0.033 0.000 1.044 74 L CA -0.381 54.484 54.840 0.041 0.000 0.810 74 L CB 0.774 42.858 42.059 0.042 0.000 1.193 74 L HN 0.523 nan 8.230 nan 0.000 0.425 75 I N 2.959 123.540 120.570 0.019 0.000 2.362 75 I HA 0.143 4.314 4.170 0.002 0.000 0.289 75 I C 0.426 176.536 176.117 -0.012 0.000 0.994 75 I CA -0.303 60.998 61.300 0.000 0.000 1.158 75 I CB 1.743 39.740 38.000 -0.004 0.000 1.315 75 I HN 0.506 nan 8.210 nan 0.000 0.451 76 E N 6.313 126.497 120.200 -0.026 0.000 1.944 76 E HA 0.185 4.536 4.350 0.002 0.000 0.272 76 E C -0.939 175.632 176.600 -0.047 0.000 1.195 76 E CA -0.324 56.057 56.400 -0.033 0.000 0.926 76 E CB 0.544 30.220 29.700 -0.042 0.000 1.051 76 E HN 0.404 nan 8.360 nan 0.000 0.404 77 V N 4.785 124.679 119.914 -0.033 0.000 2.479 77 V HA -0.055 4.066 4.120 0.002 0.000 0.281 77 V C 1.326 177.396 176.094 -0.039 0.000 1.031 77 V CA 0.773 63.050 62.300 -0.038 0.000 1.038 77 V CB 0.874 32.690 31.823 -0.013 0.000 0.981 77 V HN 0.780 nan 8.190 nan 0.000 0.478 78 S N 2.863 118.525 115.700 -0.064 0.000 2.566 78 S HA 0.197 4.668 4.470 0.002 0.000 0.234 78 S C 0.649 175.237 174.600 -0.019 0.000 1.075 78 S CA 0.360 58.529 58.200 -0.051 0.000 0.926 78 S CB 0.466 63.617 63.200 -0.081 0.000 0.811 78 S HN 0.921 nan 8.310 nan 0.000 0.518 79 S N 0.241 115.932 115.700 -0.015 0.000 2.537 79 S HA 0.576 5.047 4.470 0.002 0.000 0.270 79 S C -1.312 173.402 174.600 0.191 0.000 1.142 79 S CA -0.897 57.353 58.200 0.082 0.000 0.870 79 S CB 1.873 65.149 63.200 0.126 0.000 1.112 79 S HN 0.386 nan 8.310 nan 0.000 0.466 80 K N 1.398 121.921 120.400 0.204 0.000 2.172 80 K HA 0.291 4.612 4.320 0.002 0.000 0.276 80 K C -0.227 176.530 176.600 0.261 0.000 1.013 80 K CA -0.527 55.892 56.287 0.221 0.000 0.913 80 K CB 0.931 33.499 32.500 0.113 0.000 1.055 80 K HN 0.749 nan 8.250 nan 0.000 0.461 81 K N 2.043 122.572 120.400 0.215 0.000 2.355 81 K HA 0.075 4.396 4.320 0.002 0.000 0.270 81 K C 0.630 177.159 176.600 -0.118 0.000 1.003 81 K CA 1.308 57.483 56.287 -0.186 0.000 0.957 81 K CB 0.406 32.701 32.500 -0.342 0.000 0.939 81 K HN 0.857 nan 8.250 nan 0.000 0.482 82 G N 2.688 111.380 108.800 -0.180 0.000 2.490 82 G HA2 -0.231 3.730 3.960 0.002 0.000 0.214 82 G HA3 -0.231 3.730 3.960 0.002 0.000 0.214 82 G C -0.471 174.396 174.900 -0.055 0.000 1.151 82 G CA -0.028 45.010 45.100 -0.103 0.000 0.684 82 G HN 0.592 nan 8.290 nan 0.000 0.518 83 E N 0.476 120.667 120.200 -0.015 0.000 2.199 83 E HA 0.571 4.922 4.350 0.002 0.000 0.269 83 E C 0.757 177.379 176.600 0.036 0.000 0.899 83 E CA -0.425 55.981 56.400 0.009 0.000 0.772 83 E CB 1.323 31.035 29.700 0.021 0.000 1.155 83 E HN 0.385 nan 8.360 nan 0.000 0.408 84 N N 1.417 120.135 118.700 0.030 0.000 2.300 84 N HA -0.034 4.707 4.740 0.002 0.000 0.179 84 N C 0.149 175.689 175.510 0.051 0.000 1.016 84 N CA 0.208 53.287 53.050 0.048 0.000 0.876 84 N CB 0.288 38.795 38.487 0.032 0.000 0.979 84 N HN 0.103 nan 8.380 nan 0.000 0.432 85 R N 1.632 122.155 120.500 0.038 0.000 2.623 85 R HA 0.057 4.397 4.340 0.002 0.000 0.271 85 R C 0.354 176.678 176.300 0.041 0.000 1.043 85 R CA 0.026 56.146 56.100 0.034 0.000 1.083 85 R CB 0.383 30.698 30.300 0.026 0.000 0.974 85 R HN 0.100 nan 8.270 nan 0.000 0.436 86 G N 5.124 113.944 108.800 0.034 0.000 2.378 86 G HA2 0.192 4.153 3.960 0.002 0.000 0.255 86 G HA3 0.192 4.153 3.960 0.002 0.000 0.255 86 G C -2.036 172.881 174.900 0.029 0.000 1.270 86 G CA -0.773 44.347 45.100 0.033 0.000 0.876 86 G HN 0.377 nan 8.290 nan 0.000 0.521 87 P HA 0.043 nan 4.420 nan 0.000 0.271 87 P C 0.966 178.278 177.300 0.019 0.000 1.244 87 P CA -0.101 63.015 63.100 0.028 0.000 0.793 87 P CB 1.190 32.910 31.700 0.033 0.000 0.984 88 S N -0.344 115.366 115.700 0.017 0.000 2.439 88 S HA -0.066 4.405 4.470 0.002 0.000 0.224 88 S C 1.073 175.679 174.600 0.011 0.000 1.029 88 S CA 0.224 58.431 58.200 0.012 0.000 0.946 88 S CB -0.855 62.352 63.200 0.011 0.000 0.797 88 S HN 0.622 nan 8.310 nan 0.000 0.504 89 N N 1.900 120.608 118.700 0.013 0.000 2.714 89 N HA 0.180 4.921 4.740 0.002 0.000 0.298 89 N C -0.384 175.133 175.510 0.012 0.000 1.298 89 N CA -0.389 52.668 53.050 0.012 0.000 1.007 89 N CB -0.188 38.307 38.487 0.014 0.000 1.318 89 N HN 0.349 nan 8.380 nan 0.000 0.516 90 R N -0.419 120.087 120.500 0.010 0.000 2.707 90 R HA 0.589 4.930 4.340 0.002 0.000 0.270 90 R C 0.720 177.022 176.300 0.003 0.000 1.083 90 R CA 0.420 56.524 56.100 0.007 0.000 1.182 90 R CB 0.553 30.855 30.300 0.004 0.000 1.084 90 R HN 0.481 nan 8.270 nan 0.000 0.528 91 G N 0.340 109.139 108.800 -0.000 0.000 2.368 91 G HA2 0.090 4.051 3.960 0.002 0.000 0.269 91 G HA3 0.090 4.051 3.960 0.002 0.000 0.269 91 G C -1.566 173.333 174.900 -0.001 0.000 1.291 91 G CA -0.955 44.145 45.100 -0.000 0.000 0.903 91 G HN 0.296 nan 8.290 nan 0.000 0.483 92 I N 1.950 122.522 120.570 0.003 0.000 2.365 92 I HA 0.565 4.736 4.170 0.002 0.000 0.291 92 I C 1.003 177.125 176.117 0.009 0.000 1.004 92 I CA -0.175 61.128 61.300 0.005 0.000 1.311 92 I CB 0.352 38.358 38.000 0.009 0.000 1.401 92 I HN 0.797 nan 8.210 nan 0.000 0.491 93 G N 6.924 115.730 108.800 0.009 0.000 2.461 93 G HA2 0.726 4.687 3.960 0.002 0.000 0.323 93 G HA3 0.726 4.687 3.960 0.002 0.000 0.323 93 G C -0.514 174.399 174.900 0.022 0.000 1.229 93 G CA -0.591 44.517 45.100 0.015 0.000 0.941 93 G HN 0.580 nan 8.290 nan 0.000 0.477 94 I N 0.318 120.905 120.570 0.028 0.000 2.336 94 I HA 0.570 4.740 4.170 0.002 0.000 0.292 94 I C -0.613 175.538 176.117 0.056 0.000 0.991 94 I CA -0.914 60.411 61.300 0.041 0.000 1.227 94 I CB 1.856 39.879 38.000 0.038 0.000 1.366 94 I HN 0.222 nan 8.210 nan 0.000 0.466 95 L N 6.173 127.436 121.223 0.066 0.000 2.316 95 L HA 0.484 4.825 4.340 0.002 0.000 0.280 95 L C -0.574 176.364 176.870 0.114 0.000 1.006 95 L CA -0.472 54.414 54.840 0.076 0.000 0.836 95 L CB 1.052 43.140 42.059 0.048 0.000 1.221 95 L HN 0.694 nan 8.230 nan 0.000 0.418 96 H N 2.401 121.483 119.070 0.021 0.000 2.508 96 H HA 0.223 4.780 4.556 0.002 0.000 0.358 96 H C 0.913 176.257 175.328 0.026 0.000 1.212 96 H CA 0.130 56.191 56.048 0.021 0.000 1.356 96 H CB 1.721 31.495 29.762 0.020 0.000 1.525 96 H HN 0.438 nan 8.280 nan 0.000 0.578 97 V N 0.405 119.921 119.914 -0.664 0.000 2.295 97 V HA -0.219 3.902 4.120 0.002 0.000 0.246 97 V C 2.169 178.149 176.094 -0.190 0.000 1.049 97 V CA 2.055 64.126 62.300 -0.381 0.000 1.024 97 V CB -1.539 30.039 31.823 -0.408 0.000 0.648 97 V HN 0.808 nan 8.190 nan 0.000 0.447 98 S N 2.101 117.703 115.700 -0.163 0.000 2.407 98 S HA -0.241 4.230 4.470 0.002 0.000 0.235 98 S C 0.958 175.599 174.600 0.069 0.000 1.036 98 S CA 1.938 60.175 58.200 0.062 0.000 1.013 98 S CB -1.215 62.113 63.200 0.213 0.000 0.820 98 S HN 0.776 nan 8.310 nan 0.000 0.476 99 N N 0.355 119.096 118.700 0.067 0.000 3.194 99 N HA 0.547 5.288 4.740 0.002 0.000 0.271 99 N C -0.065 175.465 175.510 0.034 0.000 1.308 99 N CA -0.057 53.028 53.050 0.059 0.000 1.042 99 N CB 1.647 40.180 38.487 0.077 0.000 1.310 99 N HN 0.197 nan 8.380 nan 0.000 0.502 100 V N -0.179 119.747 119.914 0.021 0.000 3.141 100 V HA 0.231 4.352 4.120 0.002 0.000 0.225 100 V C -0.319 175.783 176.094 0.013 0.000 1.352 100 V CA 0.685 62.993 62.300 0.012 0.000 1.316 100 V CB 0.763 32.583 31.823 -0.004 0.000 1.126 100 V HN 0.386 nan 8.190 nan 0.000 0.493 101 D N -0.263 120.142 120.400 0.010 0.000 2.640 101 D HA 0.107 4.748 4.640 0.002 0.000 0.282 101 D C 0.557 176.847 176.300 -0.016 0.000 1.558 101 D CA 0.551 54.550 54.000 -0.001 0.000 0.820 101 D CB 0.084 40.881 40.800 -0.005 0.000 1.243 101 D HN 0.412 nan 8.370 nan 0.000 0.456 102 E N -0.606 119.591 120.200 -0.005 0.000 2.365 102 E HA -0.203 4.148 4.350 0.002 0.000 0.237 102 E C 0.239 176.784 176.600 -0.093 0.000 1.238 102 E CA 0.985 57.372 56.400 -0.022 0.000 0.718 102 E CB -1.066 28.620 29.700 -0.024 0.000 1.218 102 E HN 0.485 nan 8.360 nan 0.000 0.387 103 G N -0.819 107.933 108.800 -0.080 0.000 3.262 103 G HA2 0.584 4.545 3.960 0.002 0.000 0.229 103 G HA3 0.584 4.545 3.960 0.002 0.000 0.229 103 G C -1.315 173.565 174.900 -0.034 0.000 1.280 103 G CA -0.725 44.265 45.100 -0.184 0.000 0.951 103 G HN 0.172 nan 8.290 nan 0.000 0.589 104 Y N 0.182 120.477 120.300 -0.008 0.000 2.646 104 Y HA 0.516 5.067 4.550 0.001 0.000 0.334 104 Y C -0.524 175.367 175.900 -0.015 0.000 1.004 104 Y CA -0.778 57.316 58.100 -0.011 0.000 1.301 104 Y CB 2.037 40.493 38.460 -0.006 0.000 1.093 104 Y HN 0.121 nan 8.280 nan 0.000 0.530 105 V N 4.293 124.286 119.914 0.132 0.000 2.531 105 V HA 0.323 4.444 4.120 0.002 0.000 0.301 105 V C -0.211 175.894 176.094 0.019 0.000 1.034 105 V CA -1.245 61.089 62.300 0.057 0.000 0.865 105 V CB 1.967 33.808 31.823 0.030 0.000 0.995 105 V HN 0.652 nan 8.190 nan 0.000 0.424 106 K N 2.237 122.642 120.400 0.008 0.000 2.362 106 K HA 0.554 4.875 4.320 0.002 0.000 0.245 106 K C 0.507 177.098 176.600 -0.016 0.000 1.040 106 K CA -0.520 55.760 56.287 -0.012 0.000 0.961 106 K CB 0.862 33.356 32.500 -0.010 0.000 1.252 106 K HN 0.778 nan 8.250 nan 0.000 0.503 107 E N -0.905 119.283 120.200 -0.020 0.000 3.211 107 E HA -0.322 4.028 4.350 0.002 0.000 0.393 107 E C 0.491 177.076 176.600 -0.025 0.000 1.515 107 E CA 1.758 58.148 56.400 -0.017 0.000 1.385 107 E CB -0.562 29.132 29.700 -0.009 0.000 1.616 107 E HN 0.555 nan 8.360 nan 0.000 0.489 108 I N -2.719 117.842 120.570 -0.015 0.000 5.332 108 I HA -0.123 4.048 4.170 0.002 0.000 0.359 108 I C 1.676 177.794 176.117 0.001 0.000 0.818 108 I CA 0.948 62.240 61.300 -0.014 0.000 1.686 108 I CB -1.013 36.980 38.000 -0.013 0.000 2.801 108 I HN 0.353 nan 8.210 nan 0.000 0.907 109 S N 1.195 116.898 115.700 0.005 0.000 2.423 109 S HA -0.239 4.232 4.470 0.002 0.000 0.238 109 S C 1.523 176.131 174.600 0.013 0.000 1.028 109 S CA 2.269 60.477 58.200 0.013 0.000 1.000 109 S CB -0.337 62.869 63.200 0.010 0.000 0.797 109 S HN 0.488 nan 8.310 nan 0.000 0.487 110 E N -0.922 119.282 120.200 0.007 0.000 2.516 110 E HA 0.086 4.437 4.350 0.002 0.000 0.199 110 E C 1.200 177.804 176.600 0.006 0.000 1.069 110 E CA 0.638 57.041 56.400 0.005 0.000 0.876 110 E CB -0.050 29.652 29.700 0.004 0.000 0.843 110 E HN 0.653 nan 8.360 nan 0.000 0.530 111 A N -0.877 121.949 122.820 0.010 0.000 1.780 111 A HA 0.174 4.494 4.320 0.002 0.000 0.208 111 A C 1.361 178.960 177.584 0.025 0.000 1.761 111 A CA -0.075 51.970 52.037 0.013 0.000 1.183 111 A CB 0.224 19.230 19.000 0.009 0.000 1.162 111 A HN 0.079 nan 8.150 nan 0.000 0.472 112 V N -0.137 119.793 119.914 0.026 0.000 3.966 112 V HA 0.618 4.739 4.120 0.002 0.000 0.135 112 V C 1.470 177.594 176.094 0.050 0.000 1.181 112 V CA 0.819 63.141 62.300 0.036 0.000 1.361 112 V CB -0.602 31.242 31.823 0.035 0.000 1.132 112 V HN 1.374 nan 8.190 nan 0.000 0.390 113 G N -1.682 107.157 108.800 0.066 0.000 2.302 113 G HA2 0.165 4.126 3.960 0.002 0.000 0.264 113 G HA3 0.165 4.126 3.960 0.002 0.000 0.264 113 G C -2.128 172.870 174.900 0.163 0.000 1.335 113 G CA -0.114 45.042 45.100 0.095 0.000 0.982 113 G HN 0.666 nan 8.290 nan 0.000 0.473 114 Y N 0.302 120.605 120.300 0.004 0.000 2.442 114 Y HA 0.638 5.188 4.550 0.001 0.000 0.344 114 Y C 1.101 176.998 175.900 -0.004 0.000 0.976 114 Y CA -0.390 57.710 58.100 -0.001 0.000 1.040 114 Y CB 1.265 39.725 38.460 -0.000 0.000 1.228 114 Y HN 1.082 nan 8.280 nan 0.000 0.451 115 L N 2.954 123.824 121.223 -0.589 0.000 4.988 115 L HA -0.304 4.036 4.340 0.002 0.000 0.439 115 L C -0.233 176.505 176.870 -0.220 0.000 1.080 115 L CA 1.291 55.837 54.840 -0.489 0.000 1.018 115 L CB -0.861 40.868 42.059 -0.551 0.000 1.945 115 L HN 0.776 nan 8.230 nan 0.000 0.782 116 D N 1.369 121.694 120.400 -0.126 0.000 2.351 116 D HA 0.299 4.940 4.640 0.002 0.000 0.251 116 D C 0.355 176.602 176.300 -0.088 0.000 1.137 116 D CA -0.390 53.569 54.000 -0.069 0.000 0.879 116 D CB 1.187 41.987 40.800 -0.001 0.000 1.181 116 D HN 0.236 nan 8.370 nan 0.000 0.448 117 I N 2.025 122.528 120.570 -0.111 0.000 2.533 117 I HA 0.103 4.274 4.170 0.002 0.000 0.284 117 I C 0.567 176.613 176.117 -0.117 0.000 1.109 117 I CA -0.339 60.875 61.300 -0.143 0.000 1.412 117 I CB 0.693 38.580 38.000 -0.188 0.000 1.396 117 I HN 0.291 nan 8.210 nan 0.000 0.543 118 L N 7.199 128.352 121.223 -0.117 0.000 2.286 118 L HA 0.597 4.938 4.340 0.002 0.000 0.265 118 L C -0.614 176.191 176.870 -0.109 0.000 1.012 118 L CA -0.774 54.021 54.840 -0.074 0.000 0.818 118 L CB 1.852 43.888 42.059 -0.039 0.000 1.337 118 L HN 0.576 nan 8.230 nan 0.000 0.438 119 K N 2.817 123.192 120.400 -0.042 0.000 2.723 119 K HA 0.637 4.958 4.320 0.002 0.000 0.229 119 K C -1.578 175.049 176.600 0.045 0.000 1.022 119 K CA -0.336 55.945 56.287 -0.011 0.000 1.045 119 K CB 1.317 33.850 32.500 0.056 0.000 1.227 119 K HN 0.779 nan 8.250 nan 0.000 0.516 120 A N 3.001 125.842 122.820 0.035 0.000 2.637 120 A HA 0.714 5.035 4.320 0.002 0.000 0.258 120 A C -0.826 176.798 177.584 0.065 0.000 1.250 120 A CA -0.829 51.237 52.037 0.048 0.000 0.931 120 A CB 1.002 20.022 19.000 0.033 0.000 1.488 120 A HN 0.731 nan 8.150 nan 0.000 0.464 121 R N -1.215 119.319 120.500 0.056 0.000 2.873 121 R HA 0.650 4.991 4.340 0.002 0.000 0.264 121 R C -1.794 174.535 176.300 0.048 0.000 1.026 121 R CA -0.509 55.626 56.100 0.058 0.000 1.002 121 R CB 1.775 32.107 30.300 0.052 0.000 1.174 121 R HN 0.464 nan 8.270 nan 0.000 0.488 122 V N 4.294 124.236 119.914 0.047 0.000 2.427 122 V HA 0.452 4.573 4.120 0.002 0.000 0.286 122 V C -0.097 176.018 176.094 0.034 0.000 1.034 122 V CA -0.397 61.927 62.300 0.039 0.000 0.893 122 V CB 1.275 33.122 31.823 0.039 0.000 0.982 122 V HN 0.618 nan 8.190 nan 0.000 0.452 123 I N 4.151 124.740 120.570 0.032 0.000 2.602 123 I HA 0.636 4.807 4.170 0.002 0.000 0.274 123 I C 0.051 176.183 176.117 0.025 0.000 1.191 123 I CA -0.259 61.058 61.300 0.028 0.000 1.068 123 I CB 1.726 39.745 38.000 0.030 0.000 1.274 123 I HN 0.877 nan 8.210 nan 0.000 0.485 124 G N 3.105 111.918 108.800 0.021 0.000 2.873 124 G HA2 -0.080 3.880 3.960 0.002 0.000 0.507 124 G HA3 -0.080 3.880 3.960 0.002 0.000 0.507 124 G C -0.354 174.555 174.900 0.016 0.000 1.440 124 G CA -0.868 44.242 45.100 0.017 0.000 1.016 124 G HN 0.578 nan 8.290 nan 0.000 0.615 125 D N 0.445 120.852 120.400 0.013 0.000 2.292 125 D HA -0.123 4.518 4.640 0.002 0.000 0.205 125 D C 1.737 178.044 176.300 0.012 0.000 0.994 125 D CA 1.618 55.625 54.000 0.012 0.000 0.897 125 D CB 0.116 40.922 40.800 0.010 0.000 0.907 125 D HN 0.573 nan 8.370 nan 0.000 0.467 126 N N 0.204 118.911 118.700 0.011 0.000 2.466 126 N HA 0.185 4.926 4.740 0.002 0.000 0.251 126 N C -0.079 175.439 175.510 0.014 0.000 1.164 126 N CA -0.158 52.898 53.050 0.010 0.000 0.888 126 N CB 0.340 38.831 38.487 0.006 0.000 1.177 126 N HN 0.091 nan 8.380 nan 0.000 0.498 127 L N 0.011 121.243 121.223 0.016 0.000 3.976 127 L HA -0.277 4.064 4.340 0.002 0.000 0.418 127 L C 0.597 177.480 176.870 0.023 0.000 1.177 127 L CA 0.346 55.198 54.840 0.019 0.000 0.968 127 L CB -1.201 40.868 42.059 0.016 0.000 1.933 127 L HN 0.441 nan 8.230 nan 0.000 0.976 128 R N 1.290 121.804 120.500 0.023 0.000 2.543 128 R HA 0.219 4.560 4.340 0.002 0.000 0.348 128 R C 0.261 176.583 176.300 0.036 0.000 0.981 128 R CA 0.066 56.183 56.100 0.029 0.000 1.019 128 R CB 0.195 30.510 30.300 0.025 0.000 0.944 128 R HN 0.291 nan 8.270 nan 0.000 0.425 129 L N 3.343 124.590 121.223 0.039 0.000 2.436 129 L HA 0.287 4.628 4.340 0.002 0.000 0.265 129 L C 0.197 177.096 176.870 0.049 0.000 1.168 129 L CA -0.154 54.710 54.840 0.041 0.000 0.815 129 L CB 1.290 43.370 42.059 0.035 0.000 1.109 129 L HN 0.798 nan 8.230 nan 0.000 0.462 130 S N -0.403 115.324 115.700 0.045 0.000 2.543 130 S HA 0.545 5.016 4.470 0.002 0.000 0.271 130 S C -0.800 173.825 174.600 0.041 0.000 1.148 130 S CA -0.799 57.428 58.200 0.046 0.000 0.914 130 S CB 1.883 65.110 63.200 0.046 0.000 1.096 130 S HN 0.471 nan 8.310 nan 0.000 0.471 131 T N 3.472 118.049 114.554 0.037 0.000 2.892 131 T HA 0.538 4.888 4.350 0.002 0.000 0.311 131 T C 0.059 174.777 174.700 0.029 0.000 1.033 131 T CA -0.820 61.301 62.100 0.035 0.000 0.991 131 T CB 1.339 70.227 68.868 0.033 0.000 0.981 131 T HN 0.580 nan 8.240 nan 0.000 0.457 132 K N 1.387 121.803 120.400 0.028 0.000 2.485 132 K HA 0.199 4.520 4.320 0.002 0.000 0.200 132 K C 0.422 177.033 176.600 0.018 0.000 1.352 132 K CA 0.260 56.559 56.287 0.020 0.000 0.953 132 K CB 0.499 33.011 32.500 0.020 0.000 1.387 132 K HN 0.524 nan 8.250 nan 0.000 0.512 133 E N 2.024 122.238 120.200 0.024 0.000 2.398 133 E HA 0.002 4.353 4.350 0.002 0.000 0.263 133 E C 0.495 177.111 176.600 0.027 0.000 1.046 133 E CA 0.144 56.558 56.400 0.023 0.000 0.908 133 E CB 0.572 30.289 29.700 0.028 0.000 0.963 133 E HN 0.112 nan 8.360 nan 0.000 0.431 134 E N 1.586 121.800 120.200 0.023 0.000 2.418 134 E HA -0.195 4.156 4.350 0.002 0.000 0.197 134 E C 1.465 178.088 176.600 0.039 0.000 1.026 134 E CA 0.426 56.842 56.400 0.026 0.000 0.862 134 E CB 0.123 29.833 29.700 0.018 0.000 0.799 134 E HN 0.547 nan 8.360 nan 0.000 0.518 135 E N 0.209 120.435 120.200 0.043 0.000 2.152 135 E HA -0.116 4.235 4.350 0.002 0.000 0.192 135 E C 0.735 177.381 176.600 0.076 0.000 0.983 135 E CA 0.445 56.879 56.400 0.057 0.000 0.818 135 E CB 0.312 30.043 29.700 0.051 0.000 0.758 135 E HN 0.032 nan 8.360 nan 0.000 0.467 136 M N -0.125 119.516 119.600 0.068 0.000 1.921 136 M HA 0.373 4.854 4.480 0.002 0.000 0.243 136 M C 0.923 177.265 176.300 0.070 0.000 1.280 136 M CA 0.706 56.051 55.300 0.075 0.000 0.988 136 M CB -0.135 32.502 32.600 0.061 0.000 1.336 136 M HN 0.198 nan 8.290 nan 0.000 0.496 137 G N -0.713 108.126 108.800 0.065 0.000 2.497 137 G HA2 0.014 3.975 3.960 0.002 0.000 0.686 137 G HA3 0.014 3.975 3.960 0.002 0.000 0.686 137 G C -1.068 173.883 174.900 0.085 0.000 1.288 137 G CA -0.995 44.145 45.100 0.067 0.000 0.899 137 G HN 0.654 nan 8.290 nan 0.000 0.608 138 V N 0.939 120.913 119.914 0.099 0.000 2.681 138 V HA 0.056 4.177 4.120 0.002 0.000 0.306 138 V C 1.935 178.164 176.094 0.225 0.000 1.077 138 V CA 1.356 63.736 62.300 0.134 0.000 1.224 138 V CB 1.055 32.983 31.823 0.175 0.000 0.879 138 V HN 0.765 nan 8.190 nan 0.000 0.494 139 L N 4.280 125.523 121.223 0.033 0.000 2.556 139 L HA 0.355 4.696 4.340 0.002 0.000 0.226 139 L C 0.987 177.417 176.870 -0.734 0.000 1.089 139 L CA 0.346 55.099 54.840 -0.144 0.000 0.864 139 L CB 0.162 42.147 42.059 -0.124 0.000 1.067 139 L HN 0.696 nan 8.230 nan 0.000 0.477 140 R N 0.456 120.623 120.500 -0.555 0.000 2.658 140 R HA 0.474 4.815 4.340 0.002 0.000 0.287 140 R C -1.930 174.289 176.300 -0.135 0.000 1.209 140 R CA 0.043 55.769 56.100 -0.623 0.000 1.046 140 R CB 1.386 31.447 30.300 -0.399 0.000 1.247 140 R HN -0.011 nan 8.270 nan 0.000 0.405 141 A N 4.926 127.818 122.820 0.120 0.000 2.350 141 A HA 0.854 5.175 4.320 0.002 0.000 0.318 141 A C -1.093 176.554 177.584 0.104 0.000 1.132 141 A CA -0.719 51.408 52.037 0.149 0.000 0.811 141 A CB 1.410 20.543 19.000 0.223 0.000 1.313 141 A HN 0.564 nan 8.150 nan 0.000 0.454 142 L N 0.304 121.565 121.223 0.062 0.000 2.370 142 L HA 0.464 4.805 4.340 0.002 0.000 0.266 142 L C 0.019 176.919 176.870 0.050 0.000 1.002 142 L CA -0.796 54.072 54.840 0.046 0.000 0.818 142 L CB 1.796 43.865 42.059 0.018 0.000 1.325 142 L HN 0.874 nan 8.230 nan 0.000 0.418 143 C N 0.495 119.821 119.300 0.043 0.000 2.649 143 C HA 0.220 4.681 4.460 0.002 0.000 0.377 143 C C 1.935 176.950 174.990 0.041 0.000 1.321 143 C CA 0.347 59.388 59.018 0.038 0.000 2.368 143 C CB 0.950 28.708 27.740 0.030 0.000 2.597 143 C HN 0.996 nan 8.230 nan 0.000 0.678 144 S N 1.986 117.709 115.700 0.039 0.000 2.470 144 S HA -0.085 4.386 4.470 0.002 0.000 0.222 144 S C 1.588 176.207 174.600 0.031 0.000 1.024 144 S CA 0.867 59.092 58.200 0.042 0.000 0.931 144 S CB -0.525 62.698 63.200 0.038 0.000 0.791 144 S HN 0.905 nan 8.310 nan 0.000 0.513 145 N N 1.547 120.261 118.700 0.024 0.000 2.148 145 N HA -0.077 4.664 4.740 0.002 0.000 0.186 145 N C 1.613 177.134 175.510 0.018 0.000 1.031 145 N CA 1.916 54.977 53.050 0.019 0.000 0.848 145 N CB -0.094 38.401 38.487 0.015 0.000 1.005 145 N HN 0.666 nan 8.380 nan 0.000 0.427 146 C N -0.318 118.993 119.300 0.019 0.000 3.038 146 C HA 0.488 4.948 4.460 0.002 0.000 0.279 146 C C 0.888 175.889 174.990 0.018 0.000 1.276 146 C CA -0.523 58.505 59.018 0.017 0.000 1.697 146 C CB 0.225 27.974 27.740 0.015 0.000 2.032 146 C HN 0.271 nan 8.230 nan 0.000 0.636 147 K N 0.554 120.968 120.400 0.023 0.000 3.363 147 K HA -0.169 4.152 4.320 0.002 0.000 0.313 147 K C 0.180 176.790 176.600 0.017 0.000 1.259 147 K CA 1.511 57.811 56.287 0.022 0.000 0.942 147 K CB -2.697 29.815 32.500 0.019 0.000 1.229 147 K HN 0.686 nan 8.250 nan 0.000 0.440 148 T N 1.619 116.184 114.554 0.018 0.000 2.856 148 T HA 0.114 4.465 4.350 0.002 0.000 0.306 148 T C 0.623 175.337 174.700 0.023 0.000 1.062 148 T CA -0.359 61.751 62.100 0.017 0.000 1.083 148 T CB 1.091 69.969 68.868 0.018 0.000 0.984 148 T HN 0.182 nan 8.240 nan 0.000 0.542 149 E N 1.703 121.915 120.200 0.021 0.000 2.414 149 E HA 0.067 4.418 4.350 0.002 0.000 0.263 149 E C -0.445 176.189 176.600 0.057 0.000 1.000 149 E CA 0.322 56.739 56.400 0.029 0.000 0.914 149 E CB 0.318 30.028 29.700 0.016 0.000 0.948 149 E HN 0.387 nan 8.360 nan 0.000 0.444 150 M N 4.045 123.705 119.600 0.099 0.000 2.209 150 M HA 0.270 4.751 4.480 0.002 0.000 0.355 150 M C -0.847 175.566 176.300 0.189 0.000 1.171 150 M CA -1.032 54.343 55.300 0.127 0.000 1.069 150 M CB 1.516 34.199 32.600 0.139 0.000 1.622 150 M HN 0.255 nan 8.290 nan 0.000 0.459 151 V N 2.996 122.979 119.914 0.116 0.000 2.644 151 V HA 0.387 4.508 4.120 0.002 0.000 0.295 151 V C 0.265 176.392 176.094 0.055 0.000 1.053 151 V CA -0.822 61.549 62.300 0.118 0.000 0.987 151 V CB 1.520 33.382 31.823 0.064 0.000 1.006 151 V HN 0.807 nan 8.190 nan 0.000 0.472 152 R N 3.029 123.561 120.500 0.053 0.000 2.298 152 R HA 0.234 4.574 4.340 0.002 0.000 0.310 152 R C -0.217 176.059 176.300 -0.039 0.000 1.068 152 R CA -0.152 55.901 56.100 -0.079 0.000 0.957 152 R CB 0.475 30.730 30.300 -0.075 0.000 1.003 152 R HN 0.789 nan 8.270 nan 0.000 0.454 153 E N 4.425 124.588 120.200 -0.062 0.000 2.593 153 E HA 0.201 4.552 4.350 0.002 0.000 0.232 153 E C 0.078 176.653 176.600 -0.042 0.000 1.026 153 E CA 0.276 56.655 56.400 -0.036 0.000 0.772 153 E CB 0.861 30.546 29.700 -0.027 0.000 1.310 153 E HN 0.980 nan 8.360 nan 0.000 0.413 154 G N 5.205 113.984 108.800 -0.035 0.000 2.543 154 G HA2 -0.354 3.607 3.960 0.002 0.000 0.286 154 G HA3 -0.354 3.607 3.960 0.002 0.000 0.286 154 G C 0.399 175.271 174.900 -0.046 0.000 1.153 154 G CA 0.391 45.472 45.100 -0.032 0.000 0.968 154 G HN 0.531 nan 8.290 nan 0.000 0.544 155 D N 1.130 121.503 120.400 -0.044 0.000 2.358 155 D HA 0.471 5.112 4.640 0.002 0.000 0.224 155 D C 0.443 176.703 176.300 -0.066 0.000 1.123 155 D CA 0.422 54.392 54.000 -0.050 0.000 0.833 155 D CB 0.184 40.963 40.800 -0.034 0.000 0.946 155 D HN 0.493 nan 8.370 nan 0.000 0.505 156 I N -0.758 119.763 120.570 -0.081 0.000 3.191 156 I HA 0.314 4.484 4.170 0.002 0.000 0.313 156 I C -1.064 174.973 176.117 -0.134 0.000 1.193 156 I CA -0.956 60.288 61.300 -0.093 0.000 0.968 156 I CB 1.692 39.656 38.000 -0.059 0.000 1.262 156 I HN -0.307 nan 8.210 nan 0.000 0.456 157 L N 2.837 123.974 121.223 -0.144 0.000 2.301 157 L HA 0.531 4.872 4.340 0.002 0.000 0.278 157 L C -0.085 176.743 176.870 -0.070 0.000 1.022 157 L CA -0.436 54.304 54.840 -0.166 0.000 0.854 157 L CB 0.925 42.834 42.059 -0.250 0.000 1.226 157 L HN 0.568 nan 8.230 nan 0.000 0.429 158 K N 1.939 122.313 120.400 -0.044 0.000 2.090 158 K HA 0.501 4.822 4.320 0.002 0.000 0.249 158 K C -0.859 175.744 176.600 0.005 0.000 0.995 158 K CA -0.517 55.761 56.287 -0.016 0.000 0.914 158 K CB 1.994 34.486 32.500 -0.013 0.000 1.057 158 K HN 0.622 nan 8.250 nan 0.000 0.462 159 C N 3.647 122.953 119.300 0.010 0.000 2.376 159 C HA 0.548 5.009 4.460 0.002 0.000 0.335 159 C C -1.179 173.820 174.990 0.016 0.000 1.229 159 C CA -2.147 56.883 59.018 0.019 0.000 1.867 159 C CB 0.844 28.595 27.740 0.019 0.000 2.319 159 C HN 0.771 nan 8.230 nan 0.000 0.515 160 P HA -0.041 nan 4.420 nan 0.000 0.215 160 P C 1.136 178.443 177.300 0.012 0.000 1.160 160 P CA 1.541 64.650 63.100 0.015 0.000 0.869 160 P CB 0.200 31.910 31.700 0.018 0.000 0.782 161 E N 0.288 120.496 120.200 0.013 0.000 1.996 161 E HA -0.142 4.209 4.350 0.002 0.000 0.197 161 E C 2.443 179.049 176.600 0.009 0.000 1.002 161 E CA 1.823 58.229 56.400 0.011 0.000 0.840 161 E CB -1.318 28.389 29.700 0.011 0.000 0.786 161 E HN 0.361 nan 8.360 nan 0.000 0.469 162 C N -0.902 118.404 119.300 0.010 0.000 2.446 162 C HA 0.240 4.701 4.460 0.002 0.000 0.277 162 C C 2.031 177.025 174.990 0.007 0.000 1.275 162 C CA 0.796 59.819 59.018 0.009 0.000 1.727 162 C CB -0.891 26.855 27.740 0.010 0.000 2.010 162 C HN 0.655 nan 8.230 nan 0.000 0.486 163 G N 0.156 108.961 108.800 0.008 0.000 2.176 163 G HA2 -0.253 3.708 3.960 0.002 0.000 0.232 163 G HA3 -0.253 3.708 3.960 0.002 0.000 0.232 163 G C 0.219 175.121 174.900 0.004 0.000 0.986 163 G CA 0.208 45.312 45.100 0.005 0.000 0.643 163 G HN 0.822 nan 8.290 nan 0.000 0.522 164 R N 0.873 121.377 120.500 0.006 0.000 2.404 164 R HA 0.428 4.768 4.340 0.002 0.000 0.315 164 R C 0.470 176.772 176.300 0.003 0.000 1.032 164 R CA 0.035 56.138 56.100 0.005 0.000 0.992 164 R CB 0.391 30.696 30.300 0.008 0.000 0.959 164 R HN 0.106 nan 8.270 nan 0.000 0.428 165 V N 5.295 125.207 119.914 -0.002 0.000 2.432 165 V HA 0.128 4.249 4.120 0.002 0.000 0.271 165 V C 0.244 176.332 176.094 -0.010 0.000 1.046 165 V CA -0.047 62.248 62.300 -0.009 0.000 0.945 165 V CB 1.103 32.918 31.823 -0.013 0.000 0.992 165 V HN 0.780 nan 8.190 nan 0.000 0.471 166 E N 4.063 124.255 120.200 -0.015 0.000 2.191 166 E HA 0.517 4.868 4.350 0.002 0.000 0.274 166 E C -0.576 176.005 176.600 -0.032 0.000 0.948 166 E CA -0.837 55.555 56.400 -0.013 0.000 0.802 166 E CB 2.608 32.309 29.700 0.001 0.000 1.137 166 E HN 0.560 nan 8.360 nan 0.000 0.397 167 K N 3.068 123.453 120.400 -0.025 0.000 2.316 167 K HA 0.528 4.849 4.320 0.002 0.000 0.251 167 K C -1.144 175.441 176.600 -0.025 0.000 0.934 167 K CA -0.636 55.630 56.287 -0.035 0.000 0.802 167 K CB 1.289 33.773 32.500 -0.027 0.000 1.171 167 K HN 0.702 nan 8.250 nan 0.000 0.426 168 R N 1.569 122.048 120.500 -0.034 0.000 3.112 168 R HA 0.124 4.464 4.340 0.002 0.000 0.271 168 R C -1.438 174.850 176.300 -0.020 0.000 1.008 168 R CA -1.133 54.958 56.100 -0.015 0.000 0.903 168 R CB 0.074 30.377 30.300 0.005 0.000 1.267 168 R HN 0.413 nan 8.270 nan 0.000 0.514 169 K N 2.070 122.469 120.400 -0.002 0.000 2.272 169 K HA -0.073 4.248 4.320 0.002 0.000 0.259 169 K C -0.126 176.483 176.600 0.014 0.000 1.280 169 K CA 0.495 56.784 56.287 0.005 0.000 1.275 169 K CB -0.616 31.894 32.500 0.017 0.000 0.800 169 K HN 0.208 nan 8.250 nan 0.000 0.484 170 I N 1.087 121.649 120.570 -0.014 0.000 2.581 170 I HA 0.025 4.196 4.170 0.002 0.000 0.288 170 I C 0.778 176.927 176.117 0.053 0.000 1.047 170 I CA 0.007 61.299 61.300 -0.014 0.000 1.374 170 I CB 1.526 39.451 38.000 -0.125 0.000 1.423 170 I HN 0.260 nan 8.210 nan 0.000 0.549 171 S N 1.980 117.760 115.700 0.133 0.000 2.442 171 S HA 0.248 4.719 4.470 0.002 0.000 0.297 171 S C 1.338 176.019 174.600 0.134 0.000 1.131 171 S CA -0.162 58.114 58.200 0.127 0.000 1.092 171 S CB 0.642 63.930 63.200 0.146 0.000 0.998 171 S HN 0.873 nan 8.310 nan 0.000 0.478 172 T N 1.557 116.165 114.554 0.090 0.000 2.896 172 T HA -0.146 4.205 4.350 0.002 0.000 0.270 172 T C 0.598 175.360 174.700 0.103 0.000 1.104 172 T CA 1.621 63.768 62.100 0.079 0.000 1.115 172 T CB -0.393 68.508 68.868 0.054 0.000 0.843 172 T HN 0.607 nan 8.240 nan 0.000 0.523 173 D N -0.390 120.085 120.400 0.124 0.000 2.339 173 D HA 0.137 4.778 4.640 0.002 0.000 0.217 173 D C 0.125 176.511 176.300 0.144 0.000 1.050 173 D CA -0.328 53.746 54.000 0.123 0.000 0.856 173 D CB -0.495 40.382 40.800 0.129 0.000 0.922 173 D HN 0.626 nan 8.370 nan 0.000 0.518 174 Y N 1.220 121.545 120.300 0.040 0.000 2.802 174 Y HA 0.144 4.695 4.550 0.001 0.000 0.333 174 Y C 1.695 177.610 175.900 0.025 0.000 1.244 174 Y CA 1.184 59.301 58.100 0.028 0.000 1.558 174 Y CB 0.281 38.752 38.460 0.018 0.000 1.233 174 Y HN 0.243 nan 8.280 nan 0.000 0.547 175 G N 4.374 113.101 108.800 -0.122 0.000 2.205 175 G HA2 -0.365 3.596 3.960 0.002 0.000 0.261 175 G HA3 -0.365 3.596 3.960 0.002 0.000 0.261 175 G C 1.122 176.038 174.900 0.027 0.000 0.980 175 G CA 0.549 45.646 45.100 -0.005 0.000 0.632 175 G HN 0.664 nan 8.290 nan 0.000 0.533 176 K N 0.380 120.806 120.400 0.043 0.000 2.432 176 K HA 0.305 4.626 4.320 0.002 0.000 0.196 176 K C 1.939 178.562 176.600 0.039 0.000 1.038 176 K CA 0.688 57.004 56.287 0.048 0.000 0.986 176 K CB -0.164 32.374 32.500 0.063 0.000 0.782 176 K HN 1.340 nan 8.250 nan 0.000 0.485 177 G N 2.087 110.903 108.800 0.027 0.000 2.160 177 G HA2 -0.271 3.689 3.960 0.002 0.000 0.251 177 G HA3 -0.271 3.689 3.960 0.002 0.000 0.251 177 G C -0.406 174.555 174.900 0.102 0.000 1.008 177 G CA 0.575 45.700 45.100 0.041 0.000 0.724 177 G HN 0.424 nan 8.290 nan 0.000 0.514 178 E N -1.232 119.051 120.200 0.139 0.000 2.446 178 E HA 0.759 5.110 4.350 0.002 0.000 0.276 178 E C -0.071 176.719 176.600 0.316 0.000 0.969 178 E CA -0.930 55.579 56.400 0.182 0.000 0.800 178 E CB 1.970 31.707 29.700 0.060 0.000 1.341 178 E HN 0.605 nan 8.360 nan 0.000 0.460 179 W N 0.000 121.293 121.300 -0.012 0.000 2.388 179 W HA 0.000 4.661 4.660 0.001 0.000 0.303 179 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 179 W CB 0.000 29.452 29.460 -0.014 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535