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 1pae_1_X DATA FIRST_RESID 8 DATA SEQUENCE KERTFLAVKP DGVARGLVGE IIARYEKKGF VLVGLKQLVP TKDLAESHYA DATA SEQUENCE EHKERPFFGG LVSFITSGPV VAXVFEGKGV VASARLXIGV TNPLASAPGS DATA SEQUENCE IRGDFGVDVG RNIIXGSDSV ESANREIALW FKPEELLTEV KPNPNLYE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.586 176.600 -0.024 0.000 0.988 8 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 8 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 9 E N 1.371 121.560 120.200 -0.019 0.000 2.438 9 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 9 E C -0.734 175.841 176.600 -0.040 0.000 1.103 9 E CA 0.548 56.933 56.400 -0.024 0.000 0.959 9 E CB 0.630 30.318 29.700 -0.020 0.000 0.958 9 E HN 0.215 nan 8.360 nan 0.000 0.447 10 R N 1.051 121.525 120.500 -0.044 0.000 2.651 10 R HA 0.354 4.694 4.340 -0.000 0.000 0.278 10 R C -1.077 175.195 176.300 -0.046 0.000 1.010 10 R CA -0.693 55.374 56.100 -0.056 0.000 0.896 10 R CB 2.328 32.603 30.300 -0.043 0.000 1.211 10 R HN 0.453 nan 8.270 nan 0.000 0.456 11 T N 1.251 115.766 114.554 -0.064 0.000 2.916 11 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 11 T C -1.568 173.143 174.700 0.017 0.000 1.055 11 T CA -0.557 61.529 62.100 -0.022 0.000 1.009 11 T CB 0.961 69.779 68.868 -0.084 0.000 1.118 11 T HN 0.369 nan 8.240 nan 0.000 0.497 12 F N 4.798 124.713 119.950 -0.059 0.000 2.420 12 F HA 0.734 5.261 4.527 -0.000 0.000 0.342 12 F C -1.580 174.167 175.800 -0.089 0.000 1.113 12 F CA -0.881 57.079 58.000 -0.066 0.000 1.059 12 F CB 0.697 39.678 39.000 -0.032 0.000 1.128 12 F HN 0.295 nan 8.300 nan 0.000 0.475 13 L N 5.437 126.048 121.223 -1.021 0.000 2.381 13 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 13 L C -0.890 175.310 176.870 -1.116 0.000 0.997 13 L CA -1.168 53.216 54.840 -0.760 0.000 0.818 13 L CB 1.493 43.311 42.059 -0.401 0.000 1.310 13 L HN 0.799 nan 8.230 nan 0.000 0.416 14 A N 2.574 124.998 122.820 -0.659 0.000 2.353 14 A HA 0.641 4.961 4.320 -0.000 0.000 0.299 14 A C -1.016 176.443 177.584 -0.207 0.000 1.089 14 A CA -0.592 51.139 52.037 -0.510 0.000 0.736 14 A CB 1.697 20.431 19.000 -0.442 0.000 1.195 14 A HN 0.593 nan 8.150 nan 0.000 0.447 15 V N 3.819 123.643 119.914 -0.151 0.000 2.408 15 V HA 0.351 4.470 4.120 -0.000 0.000 0.267 15 V C 0.202 176.274 176.094 -0.036 0.000 1.047 15 V CA -0.327 61.943 62.300 -0.050 0.000 0.937 15 V CB 0.230 32.040 31.823 -0.022 0.000 0.999 15 V HN 0.846 nan 8.190 nan 0.000 0.472 16 K N 5.995 126.407 120.400 0.020 0.000 2.132 16 K HA 0.311 4.631 4.320 -0.000 0.000 0.240 16 K C -1.762 174.835 176.600 -0.005 0.000 1.036 16 K CA -1.211 55.096 56.287 0.035 0.000 0.888 16 K CB 0.348 32.948 32.500 0.166 0.000 1.071 16 K HN 0.397 nan 8.250 nan 0.000 0.502 17 P HA -0.191 nan 4.420 nan 0.000 0.220 17 P C 0.560 177.859 177.300 -0.002 0.000 1.148 17 P CA 1.276 64.290 63.100 -0.143 0.000 0.803 17 P CB 0.082 31.547 31.700 -0.392 0.000 0.782 18 D N -0.882 119.608 120.400 0.150 0.000 2.144 18 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 18 D C 2.177 178.533 176.300 0.093 0.000 0.978 18 D CA 1.602 55.718 54.000 0.192 0.000 0.833 18 D CB -1.465 39.517 40.800 0.303 0.000 0.961 18 D HN 0.123 nan 8.370 nan 0.000 0.470 19 G N 1.054 109.898 108.800 0.073 0.000 2.418 19 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 19 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 19 G C 1.937 176.829 174.900 -0.014 0.000 1.158 19 G CA 1.269 46.379 45.100 0.016 0.000 0.771 19 G HN 0.295 nan 8.290 nan 0.000 0.545 20 V N 1.558 121.466 119.914 -0.009 0.000 2.343 20 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 20 V C 3.320 179.404 176.094 -0.016 0.000 1.051 20 V CA 1.981 64.269 62.300 -0.020 0.000 1.036 20 V CB -0.868 30.940 31.823 -0.024 0.000 0.654 20 V HN 0.465 nan 8.190 nan 0.000 0.451 21 A N -0.351 122.468 122.820 -0.002 0.000 1.972 21 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 21 A C 2.278 179.863 177.584 0.001 0.000 1.169 21 A CA 1.333 53.373 52.037 0.005 0.000 0.635 21 A CB -0.400 18.616 19.000 0.026 0.000 0.810 21 A HN 0.469 nan 8.150 nan 0.000 0.446 22 R N -1.197 119.300 120.500 -0.005 0.000 2.310 22 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 22 R C 0.911 177.180 176.300 -0.052 0.000 0.933 22 R CA 0.586 56.675 56.100 -0.019 0.000 1.054 22 R CB -0.160 30.130 30.300 -0.017 0.000 0.985 22 R HN 0.697 nan 8.270 nan 0.000 0.489 23 G N 1.544 110.312 108.800 -0.053 0.000 2.256 23 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.272 23 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.272 23 G C 0.144 174.977 174.900 -0.111 0.000 1.076 23 G CA -0.288 44.774 45.100 -0.063 0.000 0.882 23 G HN 0.182 nan 8.290 nan 0.000 0.497 24 L N -0.220 120.922 121.223 -0.135 0.000 2.693 24 L HA 0.323 4.663 4.340 -0.000 0.000 0.235 24 L C 2.410 179.200 176.870 -0.134 0.000 1.127 24 L CA 0.607 55.314 54.840 -0.221 0.000 0.914 24 L CB 0.678 42.559 42.059 -0.297 0.000 1.193 24 L HN 0.216 nan 8.230 nan 0.000 0.502 25 V N -0.156 119.716 119.914 -0.070 0.000 2.270 25 V HA -0.168 3.951 4.120 -0.000 0.000 0.245 25 V C 2.438 178.533 176.094 0.001 0.000 1.043 25 V CA 2.156 64.442 62.300 -0.024 0.000 1.014 25 V CB -1.055 30.760 31.823 -0.014 0.000 0.645 25 V HN 0.529 nan 8.190 nan 0.000 0.447 26 G N -0.515 108.281 108.800 -0.007 0.000 2.408 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 26 G C 1.468 176.377 174.900 0.015 0.000 1.150 26 G CA 1.000 46.108 45.100 0.014 0.000 0.776 26 G HN 0.555 nan 8.290 nan 0.000 0.542 27 E N 0.615 120.801 120.200 -0.023 0.000 2.070 27 E HA -0.133 4.216 4.350 -0.000 0.000 0.197 27 E C 2.313 178.917 176.600 0.006 0.000 1.004 27 E CA 1.127 57.514 56.400 -0.022 0.000 0.805 27 E CB -0.366 29.272 29.700 -0.103 0.000 0.744 27 E HN 0.506 nan 8.360 nan 0.000 0.451 28 I N -0.057 120.520 120.570 0.013 0.000 2.233 28 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 28 I C 2.306 178.514 176.117 0.152 0.000 1.093 28 I CA 0.817 62.155 61.300 0.064 0.000 1.380 28 I CB -0.181 37.876 38.000 0.094 0.000 1.067 28 I HN 0.174 nan 8.210 nan 0.000 0.413 29 I N 0.845 121.532 120.570 0.196 0.000 2.194 29 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 29 I C 2.757 179.004 176.117 0.216 0.000 1.093 29 I CA 1.511 62.991 61.300 0.300 0.000 1.355 29 I CB -0.487 37.651 38.000 0.229 0.000 1.046 29 I HN 0.214 nan 8.210 nan 0.000 0.413 30 A N 0.602 123.486 122.820 0.106 0.000 1.933 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 30 A C 2.345 179.928 177.584 -0.002 0.000 1.175 30 A CA 1.541 53.612 52.037 0.057 0.000 0.628 30 A CB -0.542 18.477 19.000 0.032 0.000 0.814 30 A HN 0.299 nan 8.150 nan 0.000 0.444 31 R N -1.897 118.559 120.500 -0.073 0.000 2.091 31 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 31 R C 1.892 178.012 176.300 -0.301 0.000 1.136 31 R CA 1.939 57.909 56.100 -0.217 0.000 0.959 31 R CB -0.428 29.673 30.300 -0.331 0.000 0.856 31 R HN 0.676 nan 8.270 nan 0.000 0.437 32 Y N 0.309 120.521 120.300 -0.147 0.000 2.286 32 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 32 Y C 2.061 177.861 175.900 -0.165 0.000 1.124 32 Y CA 0.958 58.883 58.100 -0.291 0.000 1.178 32 Y CB -0.113 37.808 38.460 -0.900 0.000 1.010 32 Y HN 0.087 nan 8.280 nan 0.000 0.536 33 E N 0.281 120.559 120.200 0.130 0.000 2.085 33 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 33 E C 1.961 178.573 176.600 0.020 0.000 0.994 33 E CA 1.256 57.745 56.400 0.149 0.000 0.801 33 E CB -0.144 29.654 29.700 0.162 0.000 0.743 33 E HN 0.410 nan 8.360 nan 0.000 0.453 34 K N 0.624 121.004 120.400 -0.033 0.000 2.211 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 34 K C 2.030 178.546 176.600 -0.140 0.000 1.050 34 K CA 0.812 57.054 56.287 -0.075 0.000 0.945 34 K CB 0.024 32.477 32.500 -0.078 0.000 0.732 34 K HN -0.143 nan 8.250 nan 0.000 0.451 35 K N -0.199 120.076 120.400 -0.209 0.000 2.296 35 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 35 K C 0.901 177.226 176.600 -0.459 0.000 1.048 35 K CA 1.278 57.349 56.287 -0.361 0.000 0.966 35 K CB 0.265 32.480 32.500 -0.476 0.000 0.754 35 K HN 0.247 nan 8.250 nan 0.000 0.466 36 G N -1.168 107.447 108.800 -0.308 0.000 2.179 36 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 36 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 36 G C -0.200 174.663 174.900 -0.061 0.000 0.990 36 G CA -0.127 44.846 45.100 -0.212 0.000 0.646 36 G HN 0.115 nan 8.290 nan 0.000 0.517 37 F N 0.567 120.570 119.950 0.089 0.000 2.450 37 F HA 0.583 5.110 4.527 -0.000 0.000 0.339 37 F C 0.936 176.922 175.800 0.311 0.000 1.146 37 F CA -1.070 57.038 58.000 0.181 0.000 1.267 37 F CB 1.260 40.322 39.000 0.105 0.000 1.178 37 F HN -0.032 nan 8.300 nan 0.000 0.585 38 V N 4.040 124.262 119.914 0.514 0.000 2.459 38 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 38 V C -0.474 175.699 176.094 0.132 0.000 1.029 38 V CA -0.967 61.513 62.300 0.300 0.000 0.874 38 V CB 1.725 33.653 31.823 0.175 0.000 0.985 38 V HN 0.482 nan 8.190 nan 0.000 0.438 39 L N 6.364 127.537 121.223 -0.084 0.000 2.385 39 L HA 0.308 4.647 4.340 -0.000 0.000 0.281 39 L C 0.788 177.476 176.870 -0.304 0.000 1.106 39 L CA 0.606 55.148 54.840 -0.497 0.000 0.856 39 L CB 1.257 43.057 42.059 -0.433 0.000 1.186 39 L HN 0.634 nan 8.230 nan 0.000 0.453 40 V N 2.025 121.730 119.914 -0.348 0.000 3.528 40 V HA 0.698 4.818 4.120 -0.000 0.000 0.294 40 V C 0.529 176.419 176.094 -0.340 0.000 1.404 40 V CA 0.536 62.680 62.300 -0.259 0.000 1.065 40 V CB 0.025 31.737 31.823 -0.186 0.000 0.904 40 V HN 0.756 nan 8.190 nan 0.000 0.435 41 G N 0.385 108.909 108.800 -0.459 0.000 2.733 41 G HA2 0.672 4.632 3.960 -0.000 0.000 0.297 41 G HA3 0.672 4.632 3.960 -0.000 0.000 0.297 41 G C -2.140 172.596 174.900 -0.273 0.000 1.422 41 G CA -0.600 44.178 45.100 -0.538 0.000 0.942 41 G HN 0.616 nan 8.290 nan 0.000 0.510 42 L N 1.337 122.593 121.223 0.055 0.000 2.751 42 L HA 0.705 5.045 4.340 -0.000 0.000 0.261 42 L C -1.029 175.953 176.870 0.187 0.000 0.927 42 L CA -0.611 54.299 54.840 0.116 0.000 0.968 42 L CB 1.700 43.740 42.059 -0.032 0.000 1.432 42 L HN 0.798 nan 8.230 nan 0.000 0.439 43 K N 3.565 124.063 120.400 0.164 0.000 2.532 43 K HA 0.477 4.797 4.320 -0.000 0.000 0.265 43 K C -1.723 174.890 176.600 0.022 0.000 0.948 43 K CA -0.864 55.464 56.287 0.067 0.000 0.842 43 K CB 2.196 34.719 32.500 0.038 0.000 1.392 43 K HN 0.630 nan 8.250 nan 0.000 0.436 44 Q N 2.731 122.537 119.800 0.011 0.000 2.241 44 Q HA 0.567 4.907 4.340 -0.000 0.000 0.254 44 Q C -0.988 175.013 176.000 0.002 0.000 0.917 44 Q CA -0.790 55.015 55.803 0.002 0.000 0.919 44 Q CB 0.914 29.651 28.738 -0.002 0.000 1.237 44 Q HN 0.667 nan 8.270 nan 0.000 0.434 45 L N -0.067 121.163 121.223 0.011 0.000 2.622 45 L HA 0.632 4.972 4.340 -0.000 0.000 0.258 45 L C -1.485 175.389 176.870 0.007 0.000 0.996 45 L CA -1.207 53.636 54.840 0.005 0.000 0.858 45 L CB 1.615 43.675 42.059 0.002 0.000 1.449 45 L HN 0.266 nan 8.230 nan 0.000 0.411 46 V N 1.731 121.634 119.914 -0.019 0.000 2.353 46 V HA 0.383 4.502 4.120 -0.000 0.000 0.264 46 V C -1.939 174.124 176.094 -0.052 0.000 1.049 46 V CA -1.216 61.064 62.300 -0.032 0.000 0.896 46 V CB 0.347 32.145 31.823 -0.041 0.000 1.025 46 V HN 0.666 nan 8.190 nan 0.000 0.475 47 P HA 0.133 nan 4.420 nan 0.000 0.268 47 P C 0.196 177.415 177.300 -0.134 0.000 1.205 47 P CA 0.166 63.188 63.100 -0.130 0.000 0.771 47 P CB 0.393 32.032 31.700 -0.102 0.000 0.858 48 T N 2.658 117.105 114.554 -0.178 0.000 2.910 48 T HA 0.051 4.400 4.350 -0.000 0.000 0.293 48 T C 1.493 176.116 174.700 -0.128 0.000 1.015 48 T CA -0.432 61.584 62.100 -0.139 0.000 1.094 48 T CB 0.354 69.133 68.868 -0.149 0.000 0.968 48 T HN 0.304 nan 8.240 nan 0.000 0.521 49 K N 2.065 122.413 120.400 -0.086 0.000 2.052 49 K HA -0.203 4.116 4.320 -0.000 0.000 0.215 49 K C 1.665 178.228 176.600 -0.062 0.000 1.053 49 K CA 2.558 58.807 56.287 -0.064 0.000 0.934 49 K CB -0.316 32.160 32.500 -0.039 0.000 0.717 49 K HN 0.776 nan 8.250 nan 0.000 0.450 50 D N 0.019 120.377 120.400 -0.071 0.000 2.317 50 D HA -0.125 4.515 4.640 -0.000 0.000 0.211 50 D C 1.885 178.122 176.300 -0.104 0.000 0.966 50 D CA 0.314 54.279 54.000 -0.057 0.000 0.876 50 D CB -0.219 40.553 40.800 -0.046 0.000 0.927 50 D HN 0.113 nan 8.370 nan 0.000 0.519 51 L N 0.645 121.755 121.223 -0.188 0.000 2.044 51 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 51 L C 2.274 178.974 176.870 -0.283 0.000 1.075 51 L CA 1.821 56.465 54.840 -0.327 0.000 0.747 51 L CB -0.952 40.796 42.059 -0.517 0.000 0.903 51 L HN 0.067 nan 8.230 nan 0.000 0.435 52 A N -0.547 122.155 122.820 -0.197 0.000 1.883 52 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 52 A C 2.217 179.841 177.584 0.067 0.000 1.186 52 A CA 2.015 54.012 52.037 -0.066 0.000 0.624 52 A CB -0.755 18.225 19.000 -0.033 0.000 0.822 52 A HN 0.627 nan 8.150 nan 0.000 0.444 53 E N -0.115 120.131 120.200 0.077 0.000 2.106 53 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 53 E C 2.318 179.060 176.600 0.236 0.000 0.984 53 E CA 1.267 57.823 56.400 0.260 0.000 0.806 53 E CB -0.082 29.771 29.700 0.254 0.000 0.750 53 E HN 0.657 nan 8.360 nan 0.000 0.458 54 S N 0.060 115.811 115.700 0.084 0.000 2.368 54 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 54 S C 1.798 176.434 174.600 0.060 0.000 1.029 54 S CA 1.308 59.532 58.200 0.040 0.000 0.988 54 S CB -0.367 62.808 63.200 -0.042 0.000 0.838 54 S HN 0.371 nan 8.310 nan 0.000 0.462 55 H N 0.381 119.414 119.070 -0.060 0.000 2.353 55 H HA -0.056 4.499 4.556 -0.000 0.000 0.300 55 H C 0.308 175.638 175.328 0.002 0.000 1.090 55 H CA 1.471 57.469 56.048 -0.083 0.000 1.327 55 H CB -0.160 29.503 29.762 -0.165 0.000 1.383 55 H HN 0.356 nan 8.280 nan 0.000 0.508 56 Y N -0.048 120.340 120.300 0.146 0.000 2.867 56 Y HA 0.435 4.985 4.550 -0.000 0.000 0.351 56 Y C 1.510 177.569 175.900 0.264 0.000 1.046 56 Y CA 0.001 58.215 58.100 0.189 0.000 1.520 56 Y CB -0.378 38.225 38.460 0.238 0.000 1.337 56 Y HN 0.365 nan 8.280 nan 0.000 0.525 57 A N 0.226 123.178 122.820 0.220 0.000 1.929 57 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 57 A C 2.130 179.714 177.584 0.000 0.000 1.176 57 A CA 1.483 53.581 52.037 0.103 0.000 0.628 57 A CB -0.224 18.793 19.000 0.030 0.000 0.816 57 A HN 0.530 nan 8.150 nan 0.000 0.444 58 E N -0.529 119.645 120.200 -0.043 0.000 2.515 58 E HA -0.185 4.165 4.350 -0.000 0.000 0.201 58 E C 0.326 176.782 176.600 -0.240 0.000 1.071 58 E CA 0.860 57.161 56.400 -0.165 0.000 0.880 58 E CB -0.437 29.131 29.700 -0.219 0.000 0.828 58 E HN 0.771 nan 8.360 nan 0.000 0.540 59 H N 0.946 120.041 119.070 0.042 0.000 2.672 59 H HA 0.145 4.701 4.556 -0.000 0.000 0.277 59 H C 1.475 176.728 175.328 -0.125 0.000 1.074 59 H CA 0.500 56.568 56.048 0.033 0.000 1.173 59 H CB 0.615 30.403 29.762 0.043 0.000 1.558 59 H HN 0.335 nan 8.280 nan 0.000 0.539 60 K N 1.035 121.244 120.400 -0.319 0.000 2.362 60 K HA -0.075 4.244 4.320 -0.000 0.000 0.200 60 K C 0.797 177.115 176.600 -0.469 0.000 1.046 60 K CA 1.204 56.919 56.287 -0.954 0.000 0.952 60 K CB 0.267 32.152 32.500 -1.025 0.000 0.753 60 K HN -0.024 nan 8.250 nan 0.000 0.466 61 E N 0.729 120.816 120.200 -0.188 0.000 2.465 61 E HA 0.096 4.445 4.350 -0.000 0.000 0.191 61 E C -0.331 176.282 176.600 0.021 0.000 1.053 61 E CA -0.098 56.256 56.400 -0.077 0.000 0.869 61 E CB 0.436 30.106 29.700 -0.050 0.000 0.977 61 E HN 0.250 nan 8.360 nan 0.000 0.483 62 R N 0.133 120.684 120.500 0.085 0.000 2.758 62 R HA 0.289 4.629 4.340 -0.000 0.000 0.265 62 R C -1.792 174.647 176.300 0.232 0.000 1.016 62 R CA -1.701 54.525 56.100 0.210 0.000 1.040 62 R CB 0.011 30.551 30.300 0.399 0.000 1.152 62 R HN -0.110 nan 8.270 nan 0.000 0.503 63 P HA -0.079 nan 4.420 nan 0.000 0.219 63 P C 0.974 178.431 177.300 0.261 0.000 1.154 63 P CA 1.043 64.272 63.100 0.214 0.000 0.826 63 P CB -0.050 31.746 31.700 0.161 0.000 0.795 64 F N -1.157 118.829 119.950 0.060 0.000 2.754 64 F HA 0.218 4.745 4.527 -0.000 0.000 0.303 64 F C 1.460 177.283 175.800 0.039 0.000 1.196 64 F CA -1.482 56.530 58.000 0.021 0.000 1.416 64 F CB -1.554 37.426 39.000 -0.032 0.000 1.092 64 F HN -0.264 nan 8.300 nan 0.000 0.541 65 F N 1.971 121.692 119.950 -0.383 0.000 2.075 65 F HA 0.059 4.586 4.527 -0.000 0.000 0.297 65 F C 2.318 177.982 175.800 -0.227 0.000 1.113 65 F CA 1.909 59.677 58.000 -0.387 0.000 1.218 65 F CB -0.898 38.014 39.000 -0.147 0.000 0.984 65 F HN 0.111 nan 8.300 nan 0.000 0.472 66 G N -0.593 108.098 108.800 -0.182 0.000 2.448 66 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 66 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 66 G C 1.879 176.667 174.900 -0.187 0.000 1.127 66 G CA 0.700 45.663 45.100 -0.228 0.000 0.766 66 G HN 0.678 nan 8.290 nan 0.000 0.552 67 G N 1.008 109.725 108.800 -0.138 0.000 2.414 67 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 67 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 67 G C 1.644 176.494 174.900 -0.083 0.000 1.188 67 G CA 0.760 45.818 45.100 -0.070 0.000 0.783 67 G HN 0.258 nan 8.290 nan 0.000 0.537 68 L N 0.686 121.765 121.223 -0.239 0.000 2.021 68 L HA -0.112 4.227 4.340 -0.000 0.000 0.215 68 L C 3.178 180.043 176.870 -0.009 0.000 1.074 68 L CA 1.074 55.762 54.840 -0.255 0.000 0.760 68 L CB -1.130 40.434 42.059 -0.825 0.000 0.889 68 L HN 0.127 nan 8.230 nan 0.000 0.433 69 V N -1.663 118.158 119.914 -0.156 0.000 2.323 69 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 69 V C 2.694 178.775 176.094 -0.022 0.000 1.041 69 V CA 1.624 63.869 62.300 -0.092 0.000 1.025 69 V CB -0.461 31.149 31.823 -0.356 0.000 0.656 69 V HN 0.517 nan 8.190 nan 0.000 0.451 70 S N -0.448 115.234 115.700 -0.030 0.000 2.359 70 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 70 S C 1.951 176.608 174.600 0.096 0.000 1.035 70 S CA 2.199 60.413 58.200 0.023 0.000 1.018 70 S CB -0.429 62.787 63.200 0.027 0.000 0.876 70 S HN 0.544 nan 8.310 nan 0.000 0.448 71 F N 1.600 121.547 119.950 -0.004 0.000 2.098 71 F HA 0.195 4.722 4.527 -0.000 0.000 0.294 71 F C 1.927 177.762 175.800 0.059 0.000 1.107 71 F CA 1.172 59.188 58.000 0.026 0.000 1.234 71 F CB -0.669 38.350 39.000 0.031 0.000 1.002 71 F HN 0.251 nan 8.300 nan 0.000 0.472 72 I N 0.174 120.735 120.570 -0.014 0.000 2.850 72 I HA -0.220 3.950 4.170 -0.000 0.000 0.266 72 I C 1.414 177.464 176.117 -0.111 0.000 1.257 72 I CA 1.718 62.964 61.300 -0.090 0.000 1.465 72 I CB -0.322 37.780 38.000 0.171 0.000 1.091 72 I HN 0.377 nan 8.210 nan 0.000 0.467 73 T N -3.682 110.816 114.554 -0.093 0.000 3.054 73 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 73 T C 1.611 176.256 174.700 -0.091 0.000 1.035 73 T CA 0.391 62.444 62.100 -0.078 0.000 0.941 73 T CB -0.168 68.669 68.868 -0.053 0.000 1.026 73 T HN 0.376 nan 8.240 nan 0.000 0.533 74 S N 0.426 116.044 115.700 -0.136 0.000 2.561 74 S HA 0.499 4.969 4.470 -0.000 0.000 0.225 74 S C 1.044 175.578 174.600 -0.111 0.000 0.977 74 S CA 0.059 58.197 58.200 -0.103 0.000 0.926 74 S CB -0.095 63.061 63.200 -0.074 0.000 0.769 74 S HN 0.858 nan 8.310 nan 0.000 0.533 75 G N 0.927 109.641 108.800 -0.144 0.000 2.550 75 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 75 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 75 G C -3.531 171.314 174.900 -0.092 0.000 1.402 75 G CA -1.194 43.842 45.100 -0.105 0.000 0.784 75 G HN 0.045 nan 8.290 nan 0.000 0.482 76 P HA 0.409 nan 4.420 nan 0.000 0.271 76 P C -0.530 176.742 177.300 -0.046 0.000 1.216 76 P CA -0.105 62.970 63.100 -0.042 0.000 0.776 76 P CB 1.622 33.304 31.700 -0.030 0.000 0.881 77 V N 3.482 123.386 119.914 -0.018 0.000 2.680 77 V HA 0.340 4.460 4.120 -0.000 0.000 0.309 77 V C 0.194 176.274 176.094 -0.024 0.000 1.052 77 V CA -0.902 61.386 62.300 -0.020 0.000 0.908 77 V CB 2.335 34.176 31.823 0.031 0.000 1.001 77 V HN 0.474 nan 8.190 nan 0.000 0.431 78 V N 3.869 123.748 119.914 -0.058 0.000 2.370 78 V HA 0.964 5.084 4.120 -0.000 0.000 0.283 78 V C 0.105 176.116 176.094 -0.139 0.000 1.023 78 V CA 0.133 62.396 62.300 -0.061 0.000 0.857 78 V CB 0.960 32.763 31.823 -0.033 0.000 0.985 78 V HN 1.141 nan 8.190 nan 0.000 0.443 82 F N 3.152 122.952 119.950 -0.249 0.000 2.538 82 F HA 0.812 5.338 4.527 -0.000 0.000 0.325 82 F C 0.179 175.865 175.800 -0.189 0.000 1.066 82 F CA -0.213 57.666 58.000 -0.202 0.000 0.946 82 F CB 2.120 40.961 39.000 -0.266 0.000 1.199 82 F HN 0.790 nan 8.300 nan 0.000 0.473 83 E N 1.280 121.543 120.200 0.104 0.000 2.234 83 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 83 E C -0.765 175.934 176.600 0.165 0.000 0.877 83 E CA -0.582 55.849 56.400 0.052 0.000 0.758 83 E CB 1.874 31.593 29.700 0.032 0.000 1.170 83 E HN 0.843 nan 8.360 nan 0.000 0.415 84 G N 2.858 111.724 108.800 0.110 0.000 2.349 84 G HA2 0.093 4.053 3.960 -0.000 0.000 0.294 84 G HA3 0.093 4.053 3.960 -0.000 0.000 0.294 84 G C -1.485 173.550 174.900 0.226 0.000 1.380 84 G CA -1.050 44.244 45.100 0.324 0.000 0.811 84 G HN 0.513 nan 8.290 nan 0.000 0.519 85 K N 0.176 120.789 120.400 0.356 0.000 2.436 85 K HA 0.424 4.744 4.320 -0.000 0.000 0.282 85 K C 1.252 177.995 176.600 0.238 0.000 1.044 85 K CA 1.192 57.627 56.287 0.246 0.000 1.028 85 K CB -0.065 32.629 32.500 0.323 0.000 0.919 85 K HN 2.061 nan 8.250 nan 0.000 0.474 86 G N 3.026 111.897 108.800 0.118 0.000 2.283 86 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.280 86 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.280 86 G C 0.578 175.504 174.900 0.044 0.000 1.029 86 G CA 0.332 45.486 45.100 0.090 0.000 0.840 86 G HN 0.591 nan 8.290 nan 0.000 0.505 87 V N -0.716 119.133 119.914 -0.110 0.000 2.594 87 V HA -0.167 3.953 4.120 -0.000 0.000 0.253 87 V C 2.701 178.631 176.094 -0.274 0.000 1.069 87 V CA 2.648 64.658 62.300 -0.483 0.000 1.082 87 V CB -0.062 31.325 31.823 -0.726 0.000 0.680 87 V HN 0.426 nan 8.190 nan 0.000 0.469 88 V N 0.351 120.193 119.914 -0.120 0.000 2.270 88 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 88 V C 2.764 178.855 176.094 -0.005 0.000 1.043 88 V CA 2.143 64.410 62.300 -0.054 0.000 1.014 88 V CB -1.163 30.651 31.823 -0.015 0.000 0.645 88 V HN 0.616 nan 8.190 nan 0.000 0.447 89 A N -0.887 121.945 122.820 0.020 0.000 1.929 89 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 89 A C 2.540 180.168 177.584 0.074 0.000 1.176 89 A CA 2.001 54.067 52.037 0.048 0.000 0.628 89 A CB -0.742 18.289 19.000 0.051 0.000 0.816 89 A HN 0.457 nan 8.150 nan 0.000 0.444 90 S N -0.194 115.566 115.700 0.099 0.000 2.356 90 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 90 S C 2.190 176.908 174.600 0.196 0.000 1.032 90 S CA 1.655 59.963 58.200 0.179 0.000 1.005 90 S CB -0.477 62.934 63.200 0.351 0.000 0.867 90 S HN 0.819 nan 8.310 nan 0.000 0.449 91 A N 1.660 124.567 122.820 0.144 0.000 1.972 91 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 91 A C 2.247 179.938 177.584 0.178 0.000 1.169 91 A CA 1.221 53.385 52.037 0.211 0.000 0.635 91 A CB -0.511 18.483 19.000 -0.011 0.000 0.810 91 A HN 0.603 nan 8.150 nan 0.000 0.446 92 R N -1.383 119.183 120.500 0.111 0.000 2.115 92 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 92 R C 0.930 177.285 176.300 0.092 0.000 1.100 92 R CA 0.317 56.476 56.100 0.098 0.000 0.980 92 R CB -0.653 29.695 30.300 0.079 0.000 0.875 92 R HN 0.480 nan 8.270 nan 0.000 0.445 96 G N 1.535 110.372 108.800 0.062 0.000 2.378 96 G HA2 0.082 4.042 3.960 -0.000 0.000 0.198 96 G HA3 0.082 4.042 3.960 -0.000 0.000 0.198 96 G C -0.865 174.067 174.900 0.054 0.000 1.223 96 G CA -0.183 44.945 45.100 0.047 0.000 1.088 96 G HN 0.820 nan 8.290 nan 0.000 0.530 97 V N -2.950 116.992 119.914 0.046 0.000 3.096 97 V HA 0.846 4.966 4.120 -0.000 0.000 0.319 97 V C 1.584 177.709 176.094 0.052 0.000 1.103 97 V CA 0.820 63.149 62.300 0.048 0.000 1.016 97 V CB 0.890 32.734 31.823 0.034 0.000 1.090 97 V HN 1.365 nan 8.190 nan 0.000 0.449 98 T N 0.988 115.574 114.554 0.053 0.000 2.665 98 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 98 T C 0.988 175.713 174.700 0.042 0.000 1.035 98 T CA 2.336 64.470 62.100 0.055 0.000 1.151 98 T CB -0.525 68.374 68.868 0.052 0.000 0.862 98 T HN 0.797 nan 8.240 nan 0.000 0.438 99 N N 1.990 120.706 118.700 0.028 0.000 2.401 99 N HA 0.150 4.890 4.740 -0.000 0.000 0.255 99 N C -2.149 173.374 175.510 0.022 0.000 1.110 99 N CA -2.274 50.787 53.050 0.019 0.000 0.949 99 N CB 1.534 40.026 38.487 0.008 0.000 1.110 99 N HN -0.035 nan 8.380 nan 0.000 0.490 100 P HA -0.121 nan 4.420 nan 0.000 0.216 100 P C 1.365 178.673 177.300 0.013 0.000 1.150 100 P CA 0.498 63.615 63.100 0.028 0.000 0.837 100 P CB 0.340 32.065 31.700 0.040 0.000 0.786 101 L N -0.866 120.362 121.223 0.008 0.000 2.187 101 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 101 L C 2.088 178.956 176.870 -0.003 0.000 1.100 101 L CA 1.755 56.596 54.840 0.000 0.000 0.765 101 L CB -1.863 40.195 42.059 -0.001 0.000 0.904 101 L HN -0.032 nan 8.230 nan 0.000 0.437 102 A N -2.724 120.097 122.820 0.001 0.000 2.343 102 A HA 0.206 4.525 4.320 -0.000 0.000 0.223 102 A C 1.284 178.868 177.584 0.000 0.000 1.214 102 A CA -0.103 51.934 52.037 -0.000 0.000 0.900 102 A CB -0.049 18.952 19.000 0.003 0.000 0.942 102 A HN 0.261 nan 8.150 nan 0.000 0.507 103 S N 0.722 116.423 115.700 0.002 0.000 2.576 103 S HA 0.512 4.982 4.470 -0.000 0.000 0.276 103 S C 0.516 175.107 174.600 -0.014 0.000 1.339 103 S CA 0.038 58.239 58.200 0.001 0.000 1.039 103 S CB 1.053 64.258 63.200 0.009 0.000 0.902 103 S HN 0.667 nan 8.310 nan 0.000 0.516 104 A N 3.610 126.420 122.820 -0.017 0.000 2.316 104 A HA 0.584 4.904 4.320 -0.000 0.000 0.284 104 A C -2.557 174.998 177.584 -0.048 0.000 1.115 104 A CA -1.801 50.220 52.037 -0.028 0.000 0.812 104 A CB -0.367 18.620 19.000 -0.021 0.000 1.064 104 A HN 0.484 nan 8.150 nan 0.000 0.489 105 P HA 0.249 nan 4.420 nan 0.000 0.262 105 P C 1.018 178.269 177.300 -0.083 0.000 1.182 105 P CA 1.854 64.904 63.100 -0.083 0.000 0.761 105 P CB 0.645 32.302 31.700 -0.072 0.000 0.795 106 G N 1.798 110.532 108.800 -0.110 0.000 2.307 106 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.210 106 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.210 106 G C 0.319 175.166 174.900 -0.088 0.000 1.005 106 G CA 0.169 45.211 45.100 -0.096 0.000 0.634 106 G HN 0.793 nan 8.290 nan 0.000 0.496 107 S N 0.453 116.110 115.700 -0.073 0.000 2.617 107 S HA 0.709 5.179 4.470 -0.000 0.000 0.269 107 S C 1.607 176.182 174.600 -0.042 0.000 1.292 107 S CA -0.137 58.037 58.200 -0.044 0.000 1.010 107 S CB 1.594 64.785 63.200 -0.016 0.000 0.944 107 S HN 0.360 nan 8.310 nan 0.000 0.536 108 I N 1.243 121.828 120.570 0.024 0.000 2.113 108 I HA -0.198 3.972 4.170 -0.000 0.000 0.238 108 I C 2.806 179.019 176.117 0.160 0.000 1.070 108 I CA 1.308 62.693 61.300 0.141 0.000 1.332 108 I CB -0.380 37.715 38.000 0.159 0.000 1.044 108 I HN 0.702 nan 8.210 nan 0.000 0.402 109 R N 0.901 121.466 120.500 0.108 0.000 2.115 109 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 109 R C 2.351 178.670 176.300 0.031 0.000 1.111 109 R CA 1.400 57.557 56.100 0.096 0.000 0.976 109 R CB -0.935 29.414 30.300 0.081 0.000 0.870 109 R HN 0.445 nan 8.270 nan 0.000 0.445 110 G N 1.505 110.296 108.800 -0.016 0.000 2.432 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 110 G C 0.870 175.692 174.900 -0.130 0.000 1.135 110 G CA 0.849 45.914 45.100 -0.057 0.000 0.767 110 G HN 0.213 nan 8.290 nan 0.000 0.550 111 D N -0.598 119.651 120.400 -0.252 0.000 2.216 111 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 111 D C 1.649 177.598 176.300 -0.585 0.000 0.960 111 D CA 0.511 54.183 54.000 -0.546 0.000 0.861 111 D CB 0.030 40.228 40.800 -1.003 0.000 0.985 111 D HN 0.365 nan 8.370 nan 0.000 0.493 112 F N 0.034 119.986 119.950 0.005 0.000 2.740 112 F HA 0.342 4.868 4.527 -0.001 0.000 0.304 112 F C 1.507 177.316 175.800 0.016 0.000 1.098 112 F CA -0.293 57.713 58.000 0.011 0.000 1.258 112 F CB 0.037 39.046 39.000 0.014 0.000 1.061 112 F HN -0.224 nan 8.300 nan 0.000 0.598 113 G N -0.268 108.630 108.800 0.162 0.000 2.437 113 G HA2 0.486 4.446 3.960 -0.000 0.000 0.319 113 G HA3 0.486 4.446 3.960 -0.000 0.000 0.319 113 G C -0.068 174.868 174.900 0.061 0.000 1.158 113 G CA -0.130 45.037 45.100 0.111 0.000 0.899 113 G HN -0.037 nan 8.290 nan 0.000 0.502 114 V N -0.050 119.893 119.914 0.049 0.000 3.332 114 V HA 0.231 4.351 4.120 -0.000 0.000 0.263 114 V C -0.547 175.556 176.094 0.015 0.000 1.562 114 V CA 0.422 62.739 62.300 0.027 0.000 1.040 114 V CB 1.052 32.891 31.823 0.026 0.000 0.857 114 V HN 0.650 nan 8.190 nan 0.000 0.428 115 D N -1.335 119.073 120.400 0.014 0.000 2.738 115 D HA 0.363 5.002 4.640 -0.000 0.000 0.237 115 D C 0.863 177.160 176.300 -0.004 0.000 1.123 115 D CA -0.117 53.881 54.000 -0.005 0.000 0.856 115 D CB 2.678 43.466 40.800 -0.021 0.000 1.552 115 D HN -0.157 nan 8.370 nan 0.000 0.480 116 V N 2.810 122.717 119.914 -0.011 0.000 2.332 116 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 116 V C 2.230 178.316 176.094 -0.014 0.000 1.055 116 V CA 2.371 64.669 62.300 -0.004 0.000 1.038 116 V CB -0.484 31.331 31.823 -0.014 0.000 0.651 116 V HN 0.753 nan 8.190 nan 0.000 0.450 117 G N -0.435 108.330 108.800 -0.057 0.000 2.598 117 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 117 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 117 G C 1.035 175.822 174.900 -0.189 0.000 1.131 117 G CA 0.027 45.050 45.100 -0.128 0.000 0.785 117 G HN 0.354 nan 8.290 nan 0.000 0.539 118 R N 0.935 121.381 120.500 -0.091 0.000 2.835 118 R HA 0.131 4.471 4.340 -0.000 0.000 0.290 118 R C -0.066 176.267 176.300 0.056 0.000 1.410 118 R CA -0.374 55.707 56.100 -0.031 0.000 1.590 118 R CB 0.099 30.379 30.300 -0.034 0.000 1.288 118 R HN 0.408 nan 8.270 nan 0.000 0.637 119 N N 0.810 119.561 118.700 0.085 0.000 2.320 119 N HA 0.080 4.820 4.740 -0.000 0.000 0.237 119 N C 0.858 176.445 175.510 0.128 0.000 1.129 119 N CA -0.351 52.759 53.050 0.100 0.000 0.854 119 N CB -0.034 38.506 38.487 0.088 0.000 1.083 119 N HN 0.437 nan 8.380 nan 0.000 0.504 120 I N -1.896 118.760 120.570 0.143 0.000 4.538 120 I HA -0.362 3.808 4.170 -0.000 0.000 0.053 120 I C 0.271 176.456 176.117 0.113 0.000 0.613 120 I CA 1.717 63.091 61.300 0.125 0.000 0.944 120 I CB -0.861 37.207 38.000 0.114 0.000 0.852 120 I HN 0.369 nan 8.210 nan 0.000 0.162 124 S N -0.059 115.740 115.700 0.165 0.000 2.558 124 S HA 0.230 4.700 4.470 -0.000 0.000 0.288 124 S C 0.984 175.646 174.600 0.103 0.000 1.318 124 S CA 0.732 59.024 58.200 0.153 0.000 1.056 124 S CB 1.164 64.448 63.200 0.141 0.000 0.853 124 S HN 0.806 nan 8.310 nan 0.000 0.505 125 D N -0.203 120.254 120.400 0.095 0.000 2.339 125 D HA 0.120 4.759 4.640 -0.000 0.000 0.217 125 D C 0.470 176.804 176.300 0.058 0.000 1.050 125 D CA -0.040 54.008 54.000 0.079 0.000 0.856 125 D CB 0.086 40.939 40.800 0.089 0.000 0.922 125 D HN 0.408 nan 8.370 nan 0.000 0.518 126 S N -2.079 113.651 115.700 0.051 0.000 2.611 126 S HA 0.285 4.754 4.470 -0.000 0.000 0.268 126 S C 0.503 175.122 174.600 0.033 0.000 1.156 126 S CA -0.452 57.770 58.200 0.037 0.000 0.817 126 S CB 1.067 64.285 63.200 0.031 0.000 1.122 126 S HN -0.175 nan 8.310 nan 0.000 0.466 127 V N 1.297 121.225 119.914 0.024 0.000 2.515 127 V HA -0.073 4.046 4.120 -0.000 0.000 0.250 127 V C 2.418 178.525 176.094 0.021 0.000 1.058 127 V CA 2.363 64.674 62.300 0.019 0.000 1.064 127 V CB -1.254 30.576 31.823 0.012 0.000 0.675 127 V HN 0.875 nan 8.190 nan 0.000 0.461 128 E N 0.459 120.671 120.200 0.019 0.000 2.047 128 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 128 E C 2.457 179.069 176.600 0.019 0.000 0.987 128 E CA 1.449 57.859 56.400 0.016 0.000 0.799 128 E CB -0.508 29.199 29.700 0.011 0.000 0.752 128 E HN 0.493 nan 8.360 nan 0.000 0.449 129 S N 0.710 116.424 115.700 0.024 0.000 2.365 129 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 129 S C 2.118 176.744 174.600 0.043 0.000 1.039 129 S CA 1.229 59.446 58.200 0.028 0.000 1.033 129 S CB -0.569 62.654 63.200 0.040 0.000 0.887 129 S HN 0.429 nan 8.310 nan 0.000 0.447 130 A N 2.714 125.569 122.820 0.058 0.000 1.892 130 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 130 A C 1.973 179.597 177.584 0.068 0.000 1.188 130 A CA 1.728 53.814 52.037 0.082 0.000 0.631 130 A CB -0.772 18.268 19.000 0.068 0.000 0.822 130 A HN 0.476 nan 8.150 nan 0.000 0.447 131 N N -0.727 117.999 118.700 0.043 0.000 2.166 131 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 131 N C 1.917 177.449 175.510 0.036 0.000 1.019 131 N CA 1.347 54.419 53.050 0.037 0.000 0.856 131 N CB -0.414 38.086 38.487 0.023 0.000 0.993 131 N HN 0.613 nan 8.380 nan 0.000 0.426 132 R N 1.381 121.897 120.500 0.026 0.000 2.070 132 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 132 R C 1.839 178.154 176.300 0.024 0.000 1.138 132 R CA 1.535 57.646 56.100 0.018 0.000 0.936 132 R CB -0.065 30.239 30.300 0.006 0.000 0.839 132 R HN 0.234 nan 8.270 nan 0.000 0.429 133 E N 0.105 120.311 120.200 0.011 0.000 2.085 133 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 133 E C 2.034 178.619 176.600 -0.026 0.000 0.994 133 E CA 1.769 58.136 56.400 -0.054 0.000 0.801 133 E CB -0.135 29.450 29.700 -0.192 0.000 0.743 133 E HN 0.406 nan 8.360 nan 0.000 0.453 134 I N 0.754 121.373 120.570 0.083 0.000 2.179 134 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 134 I C 2.444 178.705 176.117 0.240 0.000 1.088 134 I CA 1.046 62.483 61.300 0.227 0.000 1.357 134 I CB -0.270 37.825 38.000 0.159 0.000 1.051 134 I HN 0.094 nan 8.210 nan 0.000 0.409 135 A N 0.217 123.117 122.820 0.134 0.000 2.070 135 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 135 A C 2.344 179.978 177.584 0.084 0.000 1.159 135 A CA 1.232 53.331 52.037 0.104 0.000 0.656 135 A CB -0.612 18.421 19.000 0.055 0.000 0.800 135 A HN 0.447 nan 8.150 nan 0.000 0.453 136 L N -2.560 118.706 121.223 0.071 0.000 2.127 136 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 136 L C 2.223 179.037 176.870 -0.093 0.000 1.080 136 L CA 1.074 55.897 54.840 -0.027 0.000 0.768 136 L CB -0.159 41.867 42.059 -0.054 0.000 0.924 136 L HN 0.650 nan 8.230 nan 0.000 0.444 137 W N -1.164 120.058 121.300 -0.130 0.000 2.737 137 W HA 0.054 4.714 4.660 -0.000 0.000 0.262 137 W C 0.067 176.396 176.519 -0.316 0.000 1.282 137 W CA -0.174 57.034 57.345 -0.229 0.000 1.386 137 W CB 0.232 29.557 29.460 -0.226 0.000 1.099 137 W HN -0.122 nan 8.180 nan 0.000 0.621 138 F N 1.296 121.357 119.950 0.185 0.000 2.499 138 F HA 0.316 4.842 4.527 -0.000 0.000 0.333 138 F C 0.369 176.204 175.800 0.059 0.000 1.138 138 F CA -1.628 56.445 58.000 0.122 0.000 0.945 138 F CB 0.898 39.974 39.000 0.127 0.000 1.181 138 F HN -0.494 nan 8.300 nan 0.000 0.435 139 K N 4.551 125.063 120.400 0.187 0.000 2.485 139 K HA 0.053 4.373 4.320 -0.000 0.000 0.277 139 K C -1.784 174.897 176.600 0.135 0.000 0.990 139 K CA -1.083 55.276 56.287 0.121 0.000 0.994 139 K CB 0.315 32.857 32.500 0.071 0.000 0.906 139 K HN 0.262 nan 8.250 nan 0.000 0.488 140 P HA -0.226 nan 4.420 nan 0.000 0.221 140 P C 0.749 178.076 177.300 0.044 0.000 1.145 140 P CA 1.196 64.330 63.100 0.057 0.000 0.795 140 P CB 0.120 31.841 31.700 0.035 0.000 0.775 141 E N 0.136 120.366 120.200 0.049 0.000 2.435 141 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 141 E C 1.180 177.809 176.600 0.048 0.000 1.029 141 E CA 0.741 57.163 56.400 0.037 0.000 0.865 141 E CB -0.532 29.186 29.700 0.031 0.000 0.833 141 E HN 0.331 nan 8.360 nan 0.000 0.510 142 E N 0.622 120.876 120.200 0.089 0.000 2.435 142 E HA 0.142 4.492 4.350 -0.000 0.000 0.195 142 E C 0.193 176.817 176.600 0.041 0.000 1.029 142 E CA 0.099 56.575 56.400 0.127 0.000 0.865 142 E CB 0.250 30.131 29.700 0.301 0.000 0.833 142 E HN 0.229 nan 8.360 nan 0.000 0.510 143 L N 1.432 122.647 121.223 -0.013 0.000 2.317 143 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 143 L C -0.362 176.466 176.870 -0.069 0.000 1.024 143 L CA -1.180 53.598 54.840 -0.104 0.000 0.810 143 L CB 1.115 43.102 42.059 -0.120 0.000 1.240 143 L HN -0.037 nan 8.230 nan 0.000 0.427 144 L N 1.994 123.163 121.223 -0.089 0.000 2.453 144 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 144 L C 1.406 178.248 176.870 -0.047 0.000 1.182 144 L CA 0.756 55.560 54.840 -0.060 0.000 0.858 144 L CB 1.245 43.265 42.059 -0.066 0.000 1.120 144 L HN 0.849 nan 8.230 nan 0.000 0.474 145 T N -0.747 113.790 114.554 -0.029 0.000 3.004 145 T HA 0.067 4.416 4.350 -0.000 0.000 0.243 145 T C 0.392 175.081 174.700 -0.017 0.000 1.020 145 T CA -0.013 62.074 62.100 -0.021 0.000 1.145 145 T CB -0.176 68.684 68.868 -0.013 0.000 0.876 145 T HN 0.578 nan 8.240 nan 0.000 0.449 146 E N 2.093 122.285 120.200 -0.014 0.000 2.081 146 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 146 E C -1.247 175.350 176.600 -0.005 0.000 0.986 146 E CA -0.838 55.558 56.400 -0.007 0.000 0.796 146 E CB 1.511 31.209 29.700 -0.003 0.000 1.085 146 E HN 0.130 nan 8.360 nan 0.000 0.398 147 V N 4.279 124.194 119.914 0.001 0.000 2.394 147 V HA 0.248 4.368 4.120 -0.000 0.000 0.282 147 V C -0.002 176.109 176.094 0.028 0.000 1.031 147 V CA -0.713 61.595 62.300 0.014 0.000 0.881 147 V CB 1.298 33.133 31.823 0.019 0.000 0.982 147 V HN 0.632 nan 8.190 nan 0.000 0.451 148 K N 5.886 126.308 120.400 0.037 0.000 2.521 148 K HA 0.507 4.827 4.320 -0.000 0.000 0.248 148 K C -2.556 174.086 176.600 0.069 0.000 0.978 148 K CA -1.302 55.013 56.287 0.048 0.000 0.947 148 K CB 1.988 34.509 32.500 0.034 0.000 1.165 148 K HN 0.523 nan 8.250 nan 0.000 0.445 149 P HA 0.173 nan 4.420 nan 0.000 0.287 149 P C -0.527 176.832 177.300 0.099 0.000 1.270 149 P CA -0.794 62.382 63.100 0.126 0.000 0.844 149 P CB 0.618 32.455 31.700 0.227 0.000 1.068 150 N N 2.441 121.178 118.700 0.062 0.000 1.935 150 N HA -0.114 4.626 4.740 -0.000 0.000 0.304 150 N C -1.216 174.323 175.510 0.048 0.000 1.286 150 N CA -0.062 53.007 53.050 0.031 0.000 0.798 150 N CB 0.431 38.911 38.487 -0.011 0.000 1.028 150 N HN 0.303 nan 8.380 nan 0.000 0.494 151 P HA -0.016 nan 4.420 nan 0.000 0.233 151 P C 0.241 177.557 177.300 0.026 0.000 1.167 151 P CA 0.706 63.840 63.100 0.057 0.000 0.770 151 P CB 0.338 32.064 31.700 0.044 0.000 0.837 152 N N -0.370 118.326 118.700 -0.007 0.000 2.449 152 N HA 0.078 4.818 4.740 -0.000 0.000 0.191 152 N C 1.428 176.888 175.510 -0.083 0.000 1.161 152 N CA 0.366 53.396 53.050 -0.033 0.000 0.863 152 N CB 0.161 38.627 38.487 -0.035 0.000 0.980 152 N HN 0.298 nan 8.380 nan 0.000 0.458 153 L N -0.952 120.191 121.223 -0.135 0.000 2.467 153 L HA 0.167 4.507 4.340 -0.000 0.000 0.213 153 L C -0.267 176.332 176.870 -0.452 0.000 1.053 153 L CA 0.416 55.054 54.840 -0.338 0.000 0.847 153 L CB 0.258 42.028 42.059 -0.480 0.000 1.075 153 L HN -0.037 nan 8.230 nan 0.000 0.479 154 Y N -0.006 120.300 120.300 0.010 0.000 2.509 154 Y HA 0.346 4.896 4.550 -0.000 0.000 0.341 154 Y C 0.299 176.206 175.900 0.011 0.000 1.038 154 Y CA -1.492 56.617 58.100 0.015 0.000 1.089 154 Y CB 1.209 39.683 38.460 0.024 0.000 1.241 154 Y HN -0.001 nan 8.280 nan 0.000 0.468 155 E N 0.000 120.313 120.200 0.189 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.461 56.400 0.101 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440