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 3ldz_1_B DATA FIRST_RESID 4 DATA SEQUENCE FATNPFDQDV EKATSEMNTA EDWGLILDIC DKVGQSRTGP KDCLRSIMRR DATA SEQUENCE VNHKDPHVAM QALTLLGACV SNCGKIFHLE VCSRDFASEV SNVLNKGHPK DATA SEQUENCE VCEKLKALMV EWTDEFKNDP QLSLISAMIK NLKEQGVTFP 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.808 175.800 0.013 0.000 0.967 4 F CA 0.000 58.007 58.000 0.011 0.000 1.383 4 F CB 0.000 39.005 39.000 0.009 0.000 1.145 5 A N 2.958 125.292 122.820 -0.810 0.000 2.511 5 A HA 0.504 4.824 4.320 -0.000 0.000 0.242 5 A C 0.536 177.977 177.584 -0.238 0.000 1.069 5 A CA 0.687 52.384 52.037 -0.566 0.000 0.763 5 A CB -0.514 18.036 19.000 -0.751 0.000 1.001 5 A HN 0.665 nan 8.150 nan 0.000 0.498 6 T N 1.006 115.481 114.554 -0.132 0.000 2.882 6 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 6 T C 0.102 174.774 174.700 -0.046 0.000 0.992 6 T CA -0.930 61.132 62.100 -0.063 0.000 1.076 6 T CB 0.801 69.650 68.868 -0.033 0.000 0.961 6 T HN 0.608 nan 8.240 nan 0.000 0.490 7 N N 3.623 122.319 118.700 -0.007 0.000 2.442 7 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 7 N C -1.260 174.276 175.510 0.044 0.000 1.138 7 N CA -2.119 50.957 53.050 0.044 0.000 0.956 7 N CB 1.243 39.778 38.487 0.079 0.000 1.067 7 N HN 0.422 nan 8.380 nan 0.000 0.474 8 P HA -0.062 nan 4.420 nan 0.000 0.228 8 P C 0.712 177.859 177.300 -0.255 0.000 1.151 8 P CA 0.968 63.985 63.100 -0.138 0.000 0.770 8 P CB 0.025 31.591 31.700 -0.222 0.000 0.786 9 F N 0.288 120.241 119.950 0.005 0.000 2.619 9 F HA 0.029 4.555 4.527 -0.000 0.000 0.293 9 F C 2.000 177.806 175.800 0.010 0.000 1.119 9 F CA 0.450 58.458 58.000 0.012 0.000 1.445 9 F CB -0.643 38.373 39.000 0.028 0.000 1.119 9 F HN -0.188 nan 8.300 nan 0.000 0.573 10 D N 0.458 120.949 120.400 0.152 0.000 2.157 10 D HA -0.278 4.362 4.640 -0.000 0.000 0.191 10 D C 2.138 178.472 176.300 0.057 0.000 1.004 10 D CA 1.479 55.534 54.000 0.092 0.000 0.854 10 D CB -0.460 40.377 40.800 0.061 0.000 0.936 10 D HN 0.319 nan 8.370 nan 0.000 0.446 11 Q N 0.124 119.940 119.800 0.027 0.000 2.020 11 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 11 Q C 1.572 177.578 176.000 0.011 0.000 0.982 11 Q CA 1.523 57.331 55.803 0.008 0.000 0.838 11 Q CB 0.098 28.828 28.738 -0.013 0.000 0.899 11 Q HN 0.328 nan 8.270 nan 0.000 0.423 12 D N -0.381 120.028 120.400 0.014 0.000 2.144 12 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 12 D C 1.991 178.315 176.300 0.039 0.000 0.978 12 D CA 1.082 55.096 54.000 0.023 0.000 0.833 12 D CB 0.078 40.895 40.800 0.029 0.000 0.961 12 D HN 0.157 nan 8.370 nan 0.000 0.470 13 V N 1.649 121.608 119.914 0.075 0.000 2.427 13 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 13 V C 2.520 178.620 176.094 0.012 0.000 1.051 13 V CA 1.405 63.740 62.300 0.059 0.000 1.048 13 V CB -0.339 31.542 31.823 0.098 0.000 0.666 13 V HN 0.171 nan 8.190 nan 0.000 0.456 14 E N 0.804 121.013 120.200 0.014 0.000 2.051 14 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 14 E C 2.243 178.822 176.600 -0.034 0.000 0.991 14 E CA 1.464 57.858 56.400 -0.010 0.000 0.799 14 E CB -0.067 29.636 29.700 0.006 0.000 0.748 14 E HN 0.583 nan 8.360 nan 0.000 0.449 15 K N -0.033 120.352 120.400 -0.025 0.000 2.147 15 K HA -0.065 4.254 4.320 -0.000 0.000 0.205 15 K C 1.962 178.526 176.600 -0.060 0.000 1.049 15 K CA 1.062 57.328 56.287 -0.036 0.000 0.936 15 K CB -0.070 32.416 32.500 -0.024 0.000 0.722 15 K HN 0.078 nan 8.250 nan 0.000 0.446 16 A N 0.964 123.745 122.820 -0.065 0.000 2.208 16 A HA -0.033 4.287 4.320 -0.000 0.000 0.209 16 A C 1.577 179.075 177.584 -0.143 0.000 1.161 16 A CA 1.201 53.175 52.037 -0.105 0.000 0.782 16 A CB -0.160 18.787 19.000 -0.088 0.000 0.816 16 A HN 0.372 nan 8.150 nan 0.000 0.477 17 T N -4.069 110.405 114.554 -0.133 0.000 3.275 17 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 17 T C 0.411 174.982 174.700 -0.216 0.000 0.988 17 T CA 0.397 62.387 62.100 -0.183 0.000 0.936 17 T CB -0.425 68.359 68.868 -0.140 0.000 1.159 17 T HN 0.107 nan 8.240 nan 0.000 0.519 18 S N 2.220 117.825 115.700 -0.159 0.000 2.558 18 S HA 0.011 4.481 4.470 -0.000 0.000 0.288 18 S C 1.619 176.137 174.600 -0.137 0.000 1.318 18 S CA 0.015 58.143 58.200 -0.121 0.000 1.056 18 S CB 0.513 63.674 63.200 -0.065 0.000 0.853 18 S HN 0.664 nan 8.310 nan 0.000 0.505 19 E N 4.069 124.222 120.200 -0.079 0.000 2.274 19 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 19 E C 1.297 177.994 176.600 0.160 0.000 0.996 19 E CA 0.697 57.137 56.400 0.067 0.000 0.840 19 E CB -0.180 29.547 29.700 0.045 0.000 0.772 19 E HN 0.601 nan 8.360 nan 0.000 0.491 20 M N 1.300 120.941 119.600 0.067 0.000 2.319 20 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 20 M C 0.286 176.632 176.300 0.077 0.000 1.068 20 M CA 0.441 55.773 55.300 0.054 0.000 1.118 20 M CB -1.145 31.467 32.600 0.020 0.000 1.395 20 M HN -0.040 nan 8.290 nan 0.000 0.435 21 N N 1.414 120.169 118.700 0.092 0.000 2.412 21 N HA 0.003 4.743 4.740 -0.000 0.000 0.254 21 N C 1.346 176.954 175.510 0.162 0.000 1.232 21 N CA 0.567 53.662 53.050 0.076 0.000 0.880 21 N CB 0.744 39.221 38.487 -0.017 0.000 1.076 21 N HN 0.321 nan 8.380 nan 0.000 0.458 22 T N -1.349 113.250 114.554 0.076 0.000 3.044 22 T HA 0.399 4.749 4.350 -0.000 0.000 0.237 22 T C 0.689 175.425 174.700 0.060 0.000 1.001 22 T CA 0.126 62.260 62.100 0.057 0.000 1.160 22 T CB -0.044 68.837 68.868 0.021 0.000 0.889 22 T HN 0.458 nan 8.240 nan 0.000 0.442 23 A N 1.060 123.899 122.820 0.032 0.000 2.299 23 A HA 0.684 5.004 4.320 -0.000 0.000 0.332 23 A C -0.719 176.840 177.584 -0.042 0.000 1.131 23 A CA -0.854 51.196 52.037 0.023 0.000 0.844 23 A CB 0.830 19.855 19.000 0.042 0.000 1.251 23 A HN 0.478 nan 8.150 nan 0.000 0.486 24 E N 0.947 121.092 120.200 -0.091 0.000 2.324 24 E HA 0.194 4.544 4.350 -0.000 0.000 0.271 24 E C -1.087 175.319 176.600 -0.323 0.000 1.028 24 E CA 0.036 56.231 56.400 -0.342 0.000 0.890 24 E CB 0.720 30.035 29.700 -0.641 0.000 1.004 24 E HN 0.475 nan 8.360 nan 0.000 0.431 25 D N 3.444 123.664 120.400 -0.301 0.000 2.468 25 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 25 D C -0.275 175.923 176.300 -0.170 0.000 1.155 25 D CA -0.345 53.568 54.000 -0.146 0.000 0.924 25 D CB 0.071 40.823 40.800 -0.080 0.000 1.029 25 D HN 0.513 nan 8.370 nan 0.000 0.515 26 W N 2.415 123.717 121.300 0.003 0.000 2.425 26 W HA 0.057 4.717 4.660 -0.000 0.000 0.277 26 W C 2.366 178.885 176.519 0.001 0.000 1.231 26 W CA 0.526 57.872 57.345 0.002 0.000 1.248 26 W CB 0.009 29.471 29.460 0.002 0.000 1.117 26 W HN 0.518 nan 8.180 nan 0.000 0.568 27 G N 0.465 109.377 108.800 0.188 0.000 2.418 27 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 27 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 27 G C 1.398 176.341 174.900 0.071 0.000 1.158 27 G CA 1.143 46.310 45.100 0.111 0.000 0.771 27 G HN 0.192 nan 8.290 nan 0.000 0.545 28 L N 0.627 121.872 121.223 0.036 0.000 2.109 28 L HA 0.209 4.548 4.340 -0.000 0.000 0.207 28 L C 2.630 179.508 176.870 0.013 0.000 1.086 28 L CA 1.098 55.945 54.840 0.011 0.000 0.760 28 L CB -0.484 41.563 42.059 -0.019 0.000 0.910 28 L HN 0.254 nan 8.230 nan 0.000 0.437 29 I N -0.784 119.784 120.570 -0.004 0.000 2.127 29 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 29 I C 2.357 178.515 176.117 0.069 0.000 1.075 29 I CA 1.562 62.862 61.300 0.001 0.000 1.334 29 I CB -0.409 37.543 38.000 -0.081 0.000 1.040 29 I HN 0.213 nan 8.210 nan 0.000 0.405 30 L N 0.056 121.350 121.223 0.119 0.000 2.131 30 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 30 L C 1.963 178.870 176.870 0.062 0.000 1.092 30 L CA 1.134 56.031 54.840 0.095 0.000 0.759 30 L CB -0.809 41.313 42.059 0.105 0.000 0.903 30 L HN 0.296 nan 8.230 nan 0.000 0.435 31 D N 0.231 120.666 120.400 0.058 0.000 2.183 31 D HA -0.093 4.546 4.640 -0.000 0.000 0.203 31 D C 2.271 178.612 176.300 0.068 0.000 0.969 31 D CA 1.011 55.040 54.000 0.049 0.000 0.842 31 D CB 0.034 40.855 40.800 0.035 0.000 0.957 31 D HN 0.285 nan 8.370 nan 0.000 0.484 32 I N 0.286 120.904 120.570 0.081 0.000 2.202 32 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 32 I C 2.260 178.457 176.117 0.133 0.000 1.091 32 I CA 0.643 62.032 61.300 0.148 0.000 1.368 32 I CB -0.080 37.991 38.000 0.120 0.000 1.058 32 I HN 0.072 nan 8.210 nan 0.000 0.410 33 C N 0.600 119.924 119.300 0.039 0.000 2.413 33 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 33 C C 2.430 177.434 174.990 0.023 0.000 1.248 33 C CA 0.739 59.746 59.018 -0.018 0.000 1.742 33 C CB -1.059 26.659 27.740 -0.037 0.000 2.017 33 C HN 0.527 nan 8.230 nan 0.000 0.481 34 D N 0.514 120.941 120.400 0.045 0.000 2.144 34 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 34 D C 2.162 178.506 176.300 0.073 0.000 0.978 34 D CA 1.016 55.044 54.000 0.045 0.000 0.833 34 D CB -0.499 40.322 40.800 0.036 0.000 0.961 34 D HN 0.516 nan 8.370 nan 0.000 0.470 35 K N 0.819 121.289 120.400 0.117 0.000 2.147 35 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 35 K C 2.004 178.777 176.600 0.289 0.000 1.049 35 K CA 0.523 56.904 56.287 0.156 0.000 0.936 35 K CB 0.071 32.648 32.500 0.128 0.000 0.722 35 K HN -0.069 nan 8.250 nan 0.000 0.446 36 V N 0.522 120.614 119.914 0.297 0.000 2.332 36 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 36 V C 2.232 178.407 176.094 0.134 0.000 1.055 36 V CA 2.199 64.622 62.300 0.205 0.000 1.038 36 V CB -0.694 31.149 31.823 0.033 0.000 0.651 36 V HN 0.566 nan 8.190 nan 0.000 0.450 37 G N -1.569 107.282 108.800 0.084 0.000 2.848 37 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.208 37 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.208 37 G C 1.315 176.244 174.900 0.048 0.000 1.152 37 G CA 0.003 45.132 45.100 0.047 0.000 0.789 37 G HN 0.431 nan 8.290 nan 0.000 0.531 38 Q N 0.217 120.060 119.800 0.071 0.000 2.425 38 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 38 Q C 0.870 176.900 176.000 0.050 0.000 0.933 38 Q CA 0.433 56.267 55.803 0.050 0.000 0.939 38 Q CB 0.567 29.329 28.738 0.040 0.000 1.044 38 Q HN 0.572 nan 8.270 nan 0.000 0.513 39 S N -1.765 113.979 115.700 0.073 0.000 2.556 39 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 39 S C 0.272 174.906 174.600 0.056 0.000 1.135 39 S CA -0.850 57.388 58.200 0.064 0.000 0.858 39 S CB 2.402 65.650 63.200 0.080 0.000 1.114 39 S HN -0.052 nan 8.310 nan 0.000 0.468 40 R N 1.420 121.941 120.500 0.034 0.000 2.091 40 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 40 R C 2.014 178.324 176.300 0.016 0.000 1.136 40 R CA 2.839 58.949 56.100 0.017 0.000 0.959 40 R CB -1.308 28.997 30.300 0.009 0.000 0.856 40 R HN 0.918 nan 8.270 nan 0.000 0.437 41 T N -3.731 110.846 114.554 0.038 0.000 3.081 41 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 41 T C 1.892 176.634 174.700 0.070 0.000 1.100 41 T CA 0.273 62.395 62.100 0.038 0.000 1.038 41 T CB -0.032 68.860 68.868 0.040 0.000 0.962 41 T HN 0.269 nan 8.240 nan 0.000 0.516 42 G N 3.055 111.935 108.800 0.134 0.000 2.574 42 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 42 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 42 G C -0.581 174.266 174.900 -0.088 0.000 1.173 42 G CA 1.074 46.294 45.100 0.199 0.000 0.772 42 G HN 0.469 nan 8.290 nan 0.000 0.585 43 P HA -0.009 nan 4.420 nan 0.000 0.216 43 P C 1.780 178.931 177.300 -0.249 0.000 1.153 43 P CA 1.519 64.578 63.100 -0.069 0.000 0.848 43 P CB -0.014 31.642 31.700 -0.073 0.000 0.787 44 K N -0.450 119.836 120.400 -0.191 0.000 2.057 44 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 44 K C 1.671 178.201 176.600 -0.118 0.000 1.050 44 K CA 1.514 57.700 56.287 -0.169 0.000 0.935 44 K CB -0.448 31.988 32.500 -0.106 0.000 0.715 44 K HN -0.051 nan 8.250 nan 0.000 0.439 45 D N 0.514 120.869 120.400 -0.074 0.000 2.092 45 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 45 D C 2.007 178.240 176.300 -0.112 0.000 0.994 45 D CA 1.119 55.121 54.000 0.003 0.000 0.828 45 D CB -0.701 40.232 40.800 0.223 0.000 0.963 45 D HN 0.275 nan 8.370 nan 0.000 0.450 46 C N 0.435 119.428 119.300 -0.512 0.000 2.432 46 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 46 C C 2.757 177.679 174.990 -0.114 0.000 1.249 46 C CA 0.537 59.186 59.018 -0.615 0.000 1.725 46 C CB -1.221 25.910 27.740 -1.015 0.000 2.028 46 C HN 0.316 nan 8.230 nan 0.000 0.477 47 L N 1.440 122.639 121.223 -0.040 0.000 2.042 47 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 47 L C 2.727 179.628 176.870 0.053 0.000 1.076 47 L CA 1.949 56.807 54.840 0.030 0.000 0.749 47 L CB -0.874 41.032 42.059 -0.255 0.000 0.893 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 R N -1.174 119.330 120.500 0.007 0.000 2.081 48 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 48 R C 2.531 178.865 176.300 0.057 0.000 1.131 48 R CA 1.439 57.561 56.100 0.037 0.000 0.960 48 R CB -0.635 29.676 30.300 0.018 0.000 0.856 48 R HN 0.469 nan 8.270 nan 0.000 0.436 49 S N 0.675 116.410 115.700 0.059 0.000 2.368 49 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 49 S C 1.939 176.590 174.600 0.084 0.000 1.029 49 S CA 0.911 59.160 58.200 0.082 0.000 0.988 49 S CB -0.081 63.193 63.200 0.122 0.000 0.838 49 S HN 0.174 nan 8.310 nan 0.000 0.462 50 I N 1.499 122.123 120.570 0.090 0.000 2.142 50 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 50 I C 2.432 178.619 176.117 0.116 0.000 1.078 50 I CA 1.141 62.505 61.300 0.107 0.000 1.343 50 I CB -0.336 37.751 38.000 0.144 0.000 1.046 50 I HN 0.319 nan 8.210 nan 0.000 0.405 51 M N 0.109 119.789 119.600 0.134 0.000 2.267 51 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 51 M C 2.261 178.610 176.300 0.081 0.000 1.063 51 M CA 1.611 56.983 55.300 0.120 0.000 1.090 51 M CB -1.387 31.291 32.600 0.129 0.000 1.392 51 M HN 0.231 nan 8.290 nan 0.000 0.422 52 R N -0.563 119.983 120.500 0.076 0.000 2.090 52 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 52 R C 2.221 178.574 176.300 0.088 0.000 1.110 52 R CA 0.732 56.872 56.100 0.067 0.000 0.973 52 R CB -0.057 30.280 30.300 0.062 0.000 0.869 52 R HN 0.302 nan 8.270 nan 0.000 0.440 53 R N 0.260 120.816 120.500 0.093 0.000 2.153 53 R HA -0.000 4.340 4.340 -0.000 0.000 0.218 53 R C 2.113 178.468 176.300 0.091 0.000 1.072 53 R CA 0.692 56.851 56.100 0.098 0.000 0.990 53 R CB -0.441 29.887 30.300 0.046 0.000 0.889 53 R HN 0.111 nan 8.270 nan 0.000 0.452 54 V N 1.750 121.714 119.914 0.083 0.000 2.667 54 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 54 V C 1.573 177.710 176.094 0.072 0.000 1.065 54 V CA 1.242 63.587 62.300 0.075 0.000 1.083 54 V CB -0.450 31.425 31.823 0.087 0.000 0.692 54 V HN 0.301 nan 8.190 nan 0.000 0.468 55 N N -0.978 117.766 118.700 0.074 0.000 2.336 55 N HA -0.000 4.740 4.740 -0.000 0.000 0.189 55 N C 0.554 176.104 175.510 0.068 0.000 1.113 55 N CA 0.051 53.134 53.050 0.054 0.000 0.858 55 N CB -0.034 38.471 38.487 0.030 0.000 0.970 55 N HN 0.620 nan 8.380 nan 0.000 0.471 56 H N 1.725 120.800 119.070 0.010 0.000 2.897 56 H HA -0.024 4.531 4.556 -0.000 0.000 0.347 56 H C 1.667 177.001 175.328 0.010 0.000 1.068 56 H CA 0.479 56.532 56.048 0.007 0.000 1.426 56 H CB 0.984 30.745 29.762 -0.001 0.000 1.410 56 H HN 0.087 nan 8.280 nan 0.000 0.597 57 K N 2.246 122.614 120.400 -0.054 0.000 2.057 57 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 57 K C 0.282 176.981 176.600 0.165 0.000 1.049 57 K CA 1.391 57.700 56.287 0.037 0.000 0.931 57 K CB 0.082 32.550 32.500 -0.054 0.000 0.714 57 K HN 0.443 nan 8.250 nan 0.000 0.440 58 D N 2.099 122.725 120.400 0.376 0.000 2.339 58 D HA 0.094 4.734 4.640 -0.000 0.000 0.256 58 D C -1.858 174.497 176.300 0.092 0.000 1.214 58 D CA -2.510 51.612 54.000 0.204 0.000 0.877 58 D CB 1.600 42.503 40.800 0.171 0.000 1.111 58 D HN -0.036 nan 8.370 nan 0.000 0.478 59 P HA -0.115 nan 4.420 nan 0.000 0.223 59 P C 0.952 178.228 177.300 -0.040 0.000 1.151 59 P CA 0.876 63.932 63.100 -0.072 0.000 0.787 59 P CB 0.125 31.626 31.700 -0.332 0.000 0.788 60 H N -0.280 118.722 119.070 -0.113 0.000 2.421 60 H HA -0.068 4.488 4.556 0.000 0.000 0.298 60 H C 1.550 176.811 175.328 -0.112 0.000 1.087 60 H CA 1.329 57.315 56.048 -0.103 0.000 1.330 60 H CB -0.740 28.966 29.762 -0.093 0.000 1.388 60 H HN -0.153 nan 8.280 nan 0.000 0.526 61 V N 0.449 120.211 119.914 -0.253 0.000 2.302 61 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 61 V C 2.761 178.732 176.094 -0.205 0.000 1.036 61 V CA 1.460 63.550 62.300 -0.351 0.000 1.020 61 V CB -1.233 30.251 31.823 -0.565 0.000 0.657 61 V HN 0.659 nan 8.190 nan 0.000 0.453 62 A N -0.376 122.389 122.820 -0.092 0.000 1.948 62 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 62 A C 2.225 179.793 177.584 -0.027 0.000 1.177 62 A CA 2.116 54.143 52.037 -0.017 0.000 0.636 62 A CB -0.462 18.557 19.000 0.032 0.000 0.815 62 A HN 0.416 nan 8.150 nan 0.000 0.449 63 M N -0.899 118.669 119.600 -0.054 0.000 2.156 63 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 63 M C 2.250 178.509 176.300 -0.069 0.000 1.067 63 M CA 1.391 56.667 55.300 -0.040 0.000 1.131 63 M CB -1.380 31.202 32.600 -0.030 0.000 1.368 63 M HN 0.537 nan 8.290 nan 0.000 0.416 64 Q N -0.327 119.386 119.800 -0.146 0.000 2.170 64 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 64 Q C 2.125 178.050 176.000 -0.124 0.000 0.976 64 Q CA 1.589 57.284 55.803 -0.181 0.000 0.858 64 Q CB -0.180 28.389 28.738 -0.282 0.000 0.907 64 Q HN 0.554 nan 8.270 nan 0.000 0.433 65 A N 0.539 123.311 122.820 -0.080 0.000 1.930 65 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 65 A C 1.976 179.582 177.584 0.037 0.000 1.175 65 A CA 0.911 52.938 52.037 -0.017 0.000 0.627 65 A CB -0.439 18.566 19.000 0.009 0.000 0.815 65 A HN 0.278 nan 8.150 nan 0.000 0.443 66 L N -1.002 120.246 121.223 0.041 0.000 2.156 66 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 66 L C 2.650 179.578 176.870 0.096 0.000 1.095 66 L CA 1.495 56.390 54.840 0.092 0.000 0.770 66 L CB -0.580 41.522 42.059 0.072 0.000 0.914 66 L HN 0.293 nan 8.230 nan 0.000 0.439 67 T N 0.059 114.633 114.554 0.033 0.000 2.821 67 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 67 T C 1.783 176.496 174.700 0.021 0.000 1.046 67 T CA 1.048 63.167 62.100 0.031 0.000 1.139 67 T CB -0.103 68.729 68.868 -0.061 0.000 0.871 67 T HN 0.100 nan 8.240 nan 0.000 0.454 68 L N 1.130 122.338 121.223 -0.025 0.000 2.056 68 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 68 L C 2.091 178.976 176.870 0.025 0.000 1.078 68 L CA 1.363 56.186 54.840 -0.028 0.000 0.749 68 L CB -0.901 41.131 42.059 -0.046 0.000 0.901 68 L HN 0.155 nan 8.230 nan 0.000 0.433 69 L N -0.038 121.252 121.223 0.112 0.000 2.012 69 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 69 L C 2.350 179.367 176.870 0.246 0.000 1.073 69 L CA 2.240 57.210 54.840 0.217 0.000 0.748 69 L CB -1.522 40.754 42.059 0.361 0.000 0.891 69 L HN 0.311 nan 8.230 nan 0.000 0.431 70 G N -1.203 107.783 108.800 0.309 0.000 2.440 70 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 70 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 70 G C 1.594 176.617 174.900 0.205 0.000 1.154 70 G CA 0.905 46.222 45.100 0.362 0.000 0.767 70 G HN 0.669 nan 8.290 nan 0.000 0.552 71 A N -0.209 122.697 122.820 0.144 0.000 1.933 71 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 71 A C 2.573 180.126 177.584 -0.050 0.000 1.175 71 A CA 1.742 53.845 52.037 0.110 0.000 0.628 71 A CB -0.929 18.179 19.000 0.180 0.000 0.814 71 A HN 0.420 nan 8.150 nan 0.000 0.444 72 C N -1.397 117.769 119.300 -0.225 0.000 2.446 72 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 72 C C 2.748 177.376 174.990 -0.602 0.000 1.275 72 C CA 1.086 59.720 59.018 -0.639 0.000 1.727 72 C CB -1.125 25.901 27.740 -1.190 0.000 2.010 72 C HN 0.462 nan 8.230 nan 0.000 0.486 73 V N 0.344 120.073 119.914 -0.309 0.000 2.427 73 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 73 V C 2.489 178.629 176.094 0.076 0.000 1.051 73 V CA 2.227 64.477 62.300 -0.083 0.000 1.048 73 V CB -0.711 30.850 31.823 -0.437 0.000 0.666 73 V HN 0.542 nan 8.190 nan 0.000 0.456 74 S N 0.592 116.317 115.700 0.042 0.000 2.368 74 S HA -0.112 4.357 4.470 -0.000 0.000 0.224 74 S C 1.652 176.281 174.600 0.048 0.000 1.029 74 S CA 1.467 59.712 58.200 0.073 0.000 0.988 74 S CB -0.210 63.037 63.200 0.078 0.000 0.838 74 S HN 0.669 nan 8.310 nan 0.000 0.462 75 N N -0.539 118.153 118.700 -0.014 0.000 2.227 75 N HA 0.152 4.892 4.740 -0.000 0.000 0.196 75 N C 0.461 175.928 175.510 -0.071 0.000 1.142 75 N CA 0.220 53.252 53.050 -0.030 0.000 0.887 75 N CB 0.202 38.674 38.487 -0.024 0.000 1.022 75 N HN 0.329 nan 8.380 nan 0.000 0.500 76 C N 1.081 120.299 119.300 -0.137 0.000 2.754 76 C HA 0.459 4.919 4.460 -0.000 0.000 0.276 76 C C 1.530 176.422 174.990 -0.163 0.000 1.264 76 C CA -0.314 58.615 59.018 -0.148 0.000 1.700 76 C CB -1.205 26.398 27.740 -0.228 0.000 1.885 76 C HN 0.535 nan 8.230 nan 0.000 0.607 77 G N 1.287 109.957 108.800 -0.216 0.000 2.749 77 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 77 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 77 G C 0.776 175.185 174.900 -0.819 0.000 1.364 77 G CA 0.267 45.160 45.100 -0.345 0.000 0.888 77 G HN 0.354 nan 8.290 nan 0.000 0.566 78 K N -0.913 119.154 120.400 -0.555 0.000 2.160 78 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 78 K C 2.527 178.925 176.600 -0.337 0.000 1.047 78 K CA 1.647 57.670 56.287 -0.440 0.000 0.930 78 K CB -0.208 32.198 32.500 -0.157 0.000 0.720 78 K HN 0.441 nan 8.250 nan 0.000 0.450 79 I N 0.761 121.185 120.570 -0.243 0.000 2.264 79 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 79 I C 1.813 177.826 176.117 -0.174 0.000 1.111 79 I CA 1.474 62.676 61.300 -0.163 0.000 1.382 79 I CB -0.475 37.465 38.000 -0.099 0.000 1.060 79 I HN 0.164 nan 8.210 nan 0.000 0.418 80 F N 0.968 120.726 119.950 -0.319 0.000 2.234 80 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 80 F C 2.614 178.267 175.800 -0.245 0.000 1.089 80 F CA 1.203 59.041 58.000 -0.270 0.000 1.343 80 F CB -0.321 38.530 39.000 -0.248 0.000 1.040 80 F HN 0.212 nan 8.300 nan 0.000 0.498 81 H N 0.295 119.272 119.070 -0.155 0.000 2.387 81 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 81 H C 2.426 177.500 175.328 -0.422 0.000 1.099 81 H CA 1.612 57.442 56.048 -0.363 0.000 1.315 81 H CB -1.017 28.390 29.762 -0.591 0.000 1.380 81 H HN 0.306 nan 8.280 nan 0.000 0.513 82 L N 0.593 121.676 121.223 -0.233 0.000 2.131 82 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 82 L C 2.413 179.137 176.870 -0.244 0.000 1.092 82 L CA 1.039 55.746 54.840 -0.221 0.000 0.759 82 L CB -0.145 41.807 42.059 -0.179 0.000 0.903 82 L HN 0.171 nan 8.230 nan 0.000 0.435 83 E N -0.291 119.700 120.200 -0.348 0.000 2.106 83 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 83 E C 2.341 178.699 176.600 -0.403 0.000 0.984 83 E CA 0.979 57.142 56.400 -0.396 0.000 0.806 83 E CB -0.212 29.133 29.700 -0.592 0.000 0.750 83 E HN 0.298 nan 8.360 nan 0.000 0.458 84 V N 0.626 120.213 119.914 -0.545 0.000 2.667 84 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 84 V C 1.453 177.356 176.094 -0.319 0.000 1.065 84 V CA 0.794 62.641 62.300 -0.755 0.000 1.083 84 V CB -0.204 31.081 31.823 -0.896 0.000 0.692 84 V HN 0.202 nan 8.190 nan 0.000 0.468 85 C N 2.120 121.309 119.300 -0.185 0.000 2.865 85 C HA 0.515 4.975 4.460 -0.000 0.000 0.545 85 C C 1.021 175.998 174.990 -0.021 0.000 1.154 85 C CA -0.423 58.563 59.018 -0.054 0.000 1.375 85 C CB -2.123 25.556 27.740 -0.102 0.000 1.627 85 C HN 0.637 nan 8.230 nan 0.000 0.623 86 S N -0.280 115.446 115.700 0.044 0.000 2.588 86 S HA 0.516 4.985 4.470 -0.000 0.000 0.275 86 S C 0.448 175.113 174.600 0.109 0.000 1.130 86 S CA -0.863 57.369 58.200 0.052 0.000 0.855 86 S CB 1.194 64.405 63.200 0.019 0.000 1.116 86 S HN 0.468 nan 8.310 nan 0.000 0.472 87 R N 0.349 120.891 120.500 0.069 0.000 2.096 87 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 87 R C 0.944 177.287 176.300 0.071 0.000 1.127 87 R CA 1.752 57.890 56.100 0.064 0.000 0.968 87 R CB -0.461 29.861 30.300 0.037 0.000 0.861 87 R HN 0.666 nan 8.270 nan 0.000 0.440 88 D N 0.152 120.595 120.400 0.072 0.000 2.133 88 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 88 D C 1.497 177.863 176.300 0.109 0.000 0.997 88 D CA 1.215 55.258 54.000 0.071 0.000 0.840 88 D CB -0.226 40.608 40.800 0.058 0.000 0.947 88 D HN 0.134 nan 8.370 nan 0.000 0.452 89 F N 1.079 121.037 119.950 0.014 0.000 2.163 89 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 89 F C 2.245 178.085 175.800 0.068 0.000 1.094 89 F CA 1.280 59.306 58.000 0.044 0.000 1.290 89 F CB -0.067 38.962 39.000 0.049 0.000 1.017 89 F HN -0.070 nan 8.300 nan 0.000 0.483 90 A N -0.126 122.763 122.820 0.114 0.000 1.908 90 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 90 A C 2.336 179.895 177.584 -0.042 0.000 1.181 90 A CA 2.285 54.342 52.037 0.035 0.000 0.627 90 A CB -1.439 17.615 19.000 0.090 0.000 0.818 90 A HN 0.526 nan 8.150 nan 0.000 0.445 91 S N -0.752 114.933 115.700 -0.025 0.000 2.406 91 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 91 S C 1.762 176.321 174.600 -0.068 0.000 1.020 91 S CA 1.532 59.713 58.200 -0.031 0.000 0.965 91 S CB -0.268 62.928 63.200 -0.007 0.000 0.798 91 S HN 0.473 nan 8.310 nan 0.000 0.488 92 E N 0.983 121.114 120.200 -0.114 0.000 2.150 92 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 92 E C 1.901 178.372 176.600 -0.216 0.000 0.985 92 E CA 0.900 57.211 56.400 -0.147 0.000 0.814 92 E CB -0.442 29.170 29.700 -0.147 0.000 0.752 92 E HN 0.419 nan 8.360 nan 0.000 0.466 93 V N 0.444 120.163 119.914 -0.325 0.000 2.270 93 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 93 V C 2.327 178.353 176.094 -0.113 0.000 1.043 93 V CA 1.959 64.098 62.300 -0.268 0.000 1.014 93 V CB -0.761 30.878 31.823 -0.307 0.000 0.645 93 V HN 0.435 nan 8.190 nan 0.000 0.447 94 S N 0.886 116.543 115.700 -0.072 0.000 2.399 94 S HA -0.262 4.208 4.470 -0.000 0.000 0.231 94 S C 1.775 176.354 174.600 -0.035 0.000 1.022 94 S CA 1.898 60.079 58.200 -0.032 0.000 0.983 94 S CB -0.856 62.337 63.200 -0.011 0.000 0.803 94 S HN 0.654 nan 8.310 nan 0.000 0.480 95 N N 1.325 119.999 118.700 -0.044 0.000 2.188 95 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 95 N C 1.496 176.988 175.510 -0.031 0.000 1.018 95 N CA 1.446 54.476 53.050 -0.033 0.000 0.858 95 N CB -0.431 38.037 38.487 -0.032 0.000 0.989 95 N HN 0.292 nan 8.380 nan 0.000 0.426 96 V N 0.677 120.565 119.914 -0.043 0.000 2.379 96 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 96 V C 2.252 178.328 176.094 -0.030 0.000 1.044 96 V CA 1.189 63.471 62.300 -0.031 0.000 1.036 96 V CB -0.508 31.293 31.823 -0.036 0.000 0.664 96 V HN 0.356 nan 8.190 nan 0.000 0.453 97 L N 0.182 121.380 121.223 -0.042 0.000 2.131 97 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 97 L C 2.210 179.054 176.870 -0.043 0.000 1.092 97 L CA 1.503 56.314 54.840 -0.049 0.000 0.759 97 L CB -0.657 41.369 42.059 -0.056 0.000 0.903 97 L HN 0.397 nan 8.230 nan 0.000 0.435 98 N N -0.563 118.118 118.700 -0.032 0.000 2.354 98 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 98 N C 1.613 177.109 175.510 -0.023 0.000 1.021 98 N CA 0.821 53.854 53.050 -0.027 0.000 0.887 98 N CB 0.153 38.628 38.487 -0.020 0.000 0.974 98 N HN 0.129 nan 8.380 nan 0.000 0.437 99 K N -0.389 120.000 120.400 -0.018 0.000 2.399 99 K HA 0.264 4.584 4.320 -0.000 0.000 0.196 99 K C 0.927 177.529 176.600 0.002 0.000 1.103 99 K CA -0.020 56.261 56.287 -0.009 0.000 0.986 99 K CB 0.267 32.763 32.500 -0.006 0.000 0.952 99 K HN 0.080 nan 8.250 nan 0.000 0.541 100 G N 0.845 109.648 108.800 0.004 0.000 2.667 100 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.250 100 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.250 100 G C -0.460 174.464 174.900 0.038 0.000 1.212 100 G CA -0.183 44.937 45.100 0.034 0.000 0.874 100 G HN 0.212 nan 8.290 nan 0.000 0.561 101 H N 1.349 120.415 119.070 -0.006 0.000 2.815 101 H HA 0.079 4.635 4.556 -0.000 0.000 0.350 101 H C -1.335 173.982 175.328 -0.018 0.000 1.080 101 H CA -1.216 54.829 56.048 -0.006 0.000 1.433 101 H CB 1.688 31.454 29.762 0.007 0.000 1.432 101 H HN 0.078 nan 8.280 nan 0.000 0.592 102 P HA -0.166 nan 4.420 nan 0.000 0.217 102 P C 1.405 178.697 177.300 -0.014 0.000 1.148 102 P CA 1.642 64.629 63.100 -0.188 0.000 0.828 102 P CB 0.175 31.725 31.700 -0.251 0.000 0.783 103 K N -0.269 120.252 120.400 0.201 0.000 2.097 103 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 103 K C 1.781 178.453 176.600 0.120 0.000 1.049 103 K CA 1.179 57.589 56.287 0.206 0.000 0.933 103 K CB -0.390 32.285 32.500 0.292 0.000 0.717 103 K HN -0.069 nan 8.250 nan 0.000 0.442 104 V N 0.603 120.606 119.914 0.149 0.000 2.323 104 V HA -0.293 3.827 4.120 -0.000 0.000 0.244 104 V C 2.440 178.547 176.094 0.022 0.000 1.041 104 V CA 1.585 63.928 62.300 0.073 0.000 1.025 104 V CB -0.412 31.463 31.823 0.087 0.000 0.656 104 V HN 0.493 nan 8.190 nan 0.000 0.451 105 C N -0.248 119.052 119.300 -0.000 0.000 2.413 105 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 105 C C 2.730 177.667 174.990 -0.088 0.000 1.248 105 C CA 1.349 60.331 59.018 -0.059 0.000 1.742 105 C CB -0.899 26.790 27.740 -0.084 0.000 2.017 105 C HN 0.678 nan 8.230 nan 0.000 0.481 106 E N 1.129 121.290 120.200 -0.066 0.000 2.038 106 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 106 E C 2.127 178.689 176.600 -0.064 0.000 1.000 106 E CA 1.576 57.933 56.400 -0.073 0.000 0.803 106 E CB -0.084 29.593 29.700 -0.038 0.000 0.750 106 E HN 0.423 nan 8.360 nan 0.000 0.448 107 K N 0.668 121.048 120.400 -0.034 0.000 2.026 107 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 107 K C 2.097 178.659 176.600 -0.063 0.000 1.048 107 K CA 1.097 57.365 56.287 -0.032 0.000 0.929 107 K CB -0.713 31.787 32.500 0.000 0.000 0.713 107 K HN 0.173 nan 8.250 nan 0.000 0.439 108 L N 1.137 122.329 121.223 -0.053 0.000 2.017 108 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 108 L C 1.719 178.528 176.870 -0.101 0.000 1.073 108 L CA 1.952 56.754 54.840 -0.063 0.000 0.745 108 L CB -0.501 41.543 42.059 -0.024 0.000 0.894 108 L HN 0.135 nan 8.230 nan 0.000 0.432 109 K N -0.743 119.601 120.400 -0.092 0.000 2.148 109 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 109 K C 2.086 178.678 176.600 -0.013 0.000 1.050 109 K CA 1.125 57.386 56.287 -0.044 0.000 0.942 109 K CB -0.339 31.962 32.500 -0.332 0.000 0.724 109 K HN 0.471 nan 8.250 nan 0.000 0.446 110 A N 1.126 123.890 122.820 -0.092 0.000 1.898 110 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 110 A C 2.079 179.530 177.584 -0.221 0.000 1.181 110 A CA 1.145 53.120 52.037 -0.103 0.000 0.620 110 A CB -0.613 18.339 19.000 -0.081 0.000 0.819 110 A HN 0.155 nan 8.150 nan 0.000 0.442 111 L N -1.098 119.908 121.223 -0.362 0.000 2.042 111 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 111 L C 2.898 179.024 176.870 -1.240 0.000 1.076 111 L CA 1.659 56.029 54.840 -0.783 0.000 0.749 111 L CB -0.455 41.106 42.059 -0.830 0.000 0.893 111 L HN 0.443 nan 8.230 nan 0.000 0.432 112 M N -1.218 117.934 119.600 -0.746 0.000 2.108 112 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 112 M C 2.288 178.445 176.300 -0.238 0.000 1.066 112 M CA 1.495 56.554 55.300 -0.402 0.000 1.107 112 M CB -0.383 32.201 32.600 -0.027 0.000 1.356 112 M HN 0.081 nan 8.290 nan 0.000 0.406 113 V N 0.474 120.291 119.914 -0.162 0.000 2.343 113 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 113 V C 2.042 178.058 176.094 -0.131 0.000 1.051 113 V CA 1.897 64.136 62.300 -0.100 0.000 1.036 113 V CB -0.729 31.082 31.823 -0.020 0.000 0.654 113 V HN 0.490 nan 8.190 nan 0.000 0.451 114 E N -0.884 119.198 120.200 -0.196 0.000 2.077 114 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 114 E C 2.141 178.673 176.600 -0.113 0.000 0.989 114 E CA 1.673 57.988 56.400 -0.142 0.000 0.800 114 E CB -0.196 29.418 29.700 -0.143 0.000 0.746 114 E HN 0.670 nan 8.360 nan 0.000 0.452 115 W N 0.704 121.789 121.300 -0.358 0.000 2.381 115 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 115 W C 2.763 178.778 176.519 -0.841 0.000 1.205 115 W CA 1.595 58.446 57.345 -0.823 0.000 1.285 115 W CB -1.612 27.410 29.460 -0.730 0.000 1.133 115 W HN 0.185 nan 8.180 nan 0.000 0.521 116 T N -1.319 113.144 114.554 -0.152 0.000 2.788 116 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 116 T C 1.484 176.155 174.700 -0.048 0.000 1.044 116 T CA 2.005 64.076 62.100 -0.049 0.000 1.139 116 T CB -0.453 68.410 68.868 -0.009 0.000 0.867 116 T HN 0.053 nan 8.240 nan 0.000 0.454 117 D N 0.709 121.063 120.400 -0.077 0.000 2.117 117 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 117 D C 2.222 178.499 176.300 -0.038 0.000 0.987 117 D CA 1.240 55.215 54.000 -0.043 0.000 0.829 117 D CB -0.295 40.481 40.800 -0.041 0.000 0.961 117 D HN 0.636 nan 8.370 nan 0.000 0.460 118 E N -1.271 118.859 120.200 -0.117 0.000 2.106 118 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 118 E C 0.979 177.636 176.600 0.095 0.000 0.984 118 E CA 0.703 57.051 56.400 -0.085 0.000 0.806 118 E CB -0.011 29.552 29.700 -0.229 0.000 0.750 118 E HN 0.347 nan 8.360 nan 0.000 0.458 119 F N 1.106 121.046 119.950 -0.017 0.000 2.765 119 F HA 0.122 4.648 4.527 -0.000 0.000 0.302 119 F C 1.869 177.665 175.800 -0.006 0.000 1.111 119 F CA 0.260 58.241 58.000 -0.030 0.000 1.359 119 F CB -0.349 38.628 39.000 -0.038 0.000 1.097 119 F HN 0.042 nan 8.300 nan 0.000 0.577 120 K N 0.288 120.781 120.400 0.156 0.000 2.113 120 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 120 K C 0.930 177.574 176.600 0.073 0.000 1.047 120 K CA 2.014 58.356 56.287 0.091 0.000 0.928 120 K CB -0.382 32.149 32.500 0.051 0.000 0.716 120 K HN 0.124 nan 8.250 nan 0.000 0.446 121 N N 0.797 119.541 118.700 0.074 0.000 2.336 121 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 121 N C -0.681 174.855 175.510 0.042 0.000 1.113 121 N CA 0.332 53.412 53.050 0.050 0.000 0.858 121 N CB 0.282 38.795 38.487 0.044 0.000 0.970 121 N HN 0.280 nan 8.380 nan 0.000 0.471 122 D N 0.777 121.207 120.400 0.050 0.000 2.414 122 D HA 0.240 4.880 4.640 -0.000 0.000 0.232 122 D C -1.839 174.465 176.300 0.007 0.000 1.070 122 D CA -1.998 52.012 54.000 0.016 0.000 0.839 122 D CB 2.242 43.036 40.800 -0.010 0.000 1.079 122 D HN -0.078 nan 8.370 nan 0.000 0.521 123 P HA -0.023 nan 4.420 nan 0.000 0.226 123 P C 0.867 178.157 177.300 -0.016 0.000 1.153 123 P CA 0.807 63.907 63.100 -0.001 0.000 0.777 123 P CB 0.404 32.104 31.700 -0.000 0.000 0.794 124 Q N -0.767 119.011 119.800 -0.037 0.000 2.435 124 Q HA 0.103 4.443 4.340 -0.000 0.000 0.207 124 Q C 1.241 177.188 176.000 -0.090 0.000 0.956 124 Q CA 0.607 56.376 55.803 -0.056 0.000 0.917 124 Q CB -0.124 28.575 28.738 -0.064 0.000 0.997 124 Q HN 0.340 nan 8.270 nan 0.000 0.497 125 L N 0.315 121.472 121.223 -0.109 0.000 2.818 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.243 125 L C 1.630 178.494 176.870 -0.009 0.000 1.185 125 L CA -0.014 54.714 54.840 -0.188 0.000 0.988 125 L CB 0.111 41.871 42.059 -0.498 0.000 1.292 125 L HN 0.144 nan 8.230 nan 0.000 0.519 126 S N -0.539 115.177 115.700 0.028 0.000 2.507 126 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 126 S C 1.810 176.459 174.600 0.081 0.000 0.988 126 S CA 0.340 58.581 58.200 0.068 0.000 0.944 126 S CB -0.158 63.065 63.200 0.038 0.000 0.762 126 S HN 0.403 nan 8.310 nan 0.000 0.526 127 L N 1.038 122.305 121.223 0.074 0.000 2.043 127 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 127 L C 2.336 179.290 176.870 0.139 0.000 1.075 127 L CA 1.568 56.463 54.840 0.090 0.000 0.752 127 L CB -0.702 41.403 42.059 0.077 0.000 0.891 127 L HN 0.370 nan 8.230 nan 0.000 0.432 128 I N -0.229 120.469 120.570 0.212 0.000 2.226 128 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 128 I C 2.844 179.029 176.117 0.113 0.000 1.100 128 I CA 1.739 63.189 61.300 0.250 0.000 1.374 128 I CB -1.573 36.670 38.000 0.406 0.000 1.057 128 I HN 0.352 nan 8.210 nan 0.000 0.413 129 S N 1.623 117.375 115.700 0.086 0.000 2.383 129 S HA -0.053 4.416 4.470 -0.000 0.000 0.227 129 S C 2.259 176.844 174.600 -0.024 0.000 1.026 129 S CA 0.930 59.132 58.200 0.004 0.000 0.981 129 S CB -0.520 62.694 63.200 0.022 0.000 0.818 129 S HN 0.398 nan 8.310 nan 0.000 0.472 130 A N 2.154 124.983 122.820 0.016 0.000 1.898 130 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 130 A C 2.388 179.972 177.584 0.001 0.000 1.181 130 A CA 1.567 53.609 52.037 0.009 0.000 0.620 130 A CB -0.779 18.238 19.000 0.029 0.000 0.819 130 A HN 0.576 nan 8.150 nan 0.000 0.442 131 M N -0.565 119.051 119.600 0.027 0.000 2.080 131 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 131 M C 2.140 178.411 176.300 -0.048 0.000 1.068 131 M CA 1.602 56.923 55.300 0.035 0.000 1.109 131 M CB -0.588 32.078 32.600 0.109 0.000 1.342 131 M HN 0.398 nan 8.290 nan 0.000 0.405 132 I N 0.076 120.532 120.570 -0.190 0.000 2.127 132 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 132 I C 2.596 178.504 176.117 -0.349 0.000 1.075 132 I CA 1.548 62.513 61.300 -0.559 0.000 1.334 132 I CB -0.555 37.017 38.000 -0.714 0.000 1.040 132 I HN 0.337 nan 8.210 nan 0.000 0.405 133 K N 1.021 121.314 120.400 -0.178 0.000 2.063 133 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 133 K C 2.061 178.642 176.600 -0.033 0.000 1.048 133 K CA 1.788 58.023 56.287 -0.087 0.000 0.928 133 K CB -0.225 32.244 32.500 -0.052 0.000 0.713 133 K HN 0.306 nan 8.250 nan 0.000 0.442 134 N N 0.641 119.331 118.700 -0.017 0.000 2.188 134 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 134 N C 1.863 177.400 175.510 0.045 0.000 1.018 134 N CA 1.038 54.097 53.050 0.016 0.000 0.858 134 N CB 0.016 38.516 38.487 0.022 0.000 0.989 134 N HN 0.195 nan 8.380 nan 0.000 0.426 135 L N 0.877 122.146 121.223 0.076 0.000 2.156 135 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 135 L C 2.462 179.450 176.870 0.196 0.000 1.095 135 L CA 0.847 55.791 54.840 0.172 0.000 0.770 135 L CB -0.148 42.118 42.059 0.344 0.000 0.914 135 L HN 0.051 nan 8.230 nan 0.000 0.439 136 K N -0.050 120.448 120.400 0.164 0.000 2.148 136 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 136 K C 1.923 178.570 176.600 0.078 0.000 1.050 136 K CA 1.080 57.452 56.287 0.142 0.000 0.942 136 K CB 0.026 32.577 32.500 0.084 0.000 0.724 136 K HN 0.344 nan 8.250 nan 0.000 0.446 137 E N 0.578 120.810 120.200 0.053 0.000 2.150 137 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 137 E C 1.458 178.079 176.600 0.035 0.000 0.985 137 E CA 0.805 57.226 56.400 0.035 0.000 0.814 137 E CB 0.154 29.869 29.700 0.025 0.000 0.752 137 E HN 0.314 nan 8.360 nan 0.000 0.466 138 Q N -0.741 119.086 119.800 0.045 0.000 2.415 138 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 138 Q C 0.795 176.814 176.000 0.032 0.000 0.946 138 Q CA 0.382 56.207 55.803 0.036 0.000 0.951 138 Q CB 0.789 29.551 28.738 0.039 0.000 1.026 138 Q HN 0.398 nan 8.270 nan 0.000 0.510 139 G N 0.157 108.982 108.800 0.041 0.000 2.176 139 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 139 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 139 G C 0.189 175.107 174.900 0.030 0.000 0.979 139 G CA 0.029 45.148 45.100 0.031 0.000 0.641 139 G HN 0.225 nan 8.290 nan 0.000 0.530 140 V N 2.324 122.270 119.914 0.054 0.000 2.572 140 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 140 V C 1.153 177.270 176.094 0.038 0.000 1.039 140 V CA 0.573 62.878 62.300 0.008 0.000 1.055 140 V CB 1.080 32.906 31.823 0.005 0.000 0.969 140 V HN 0.689 nan 8.190 nan 0.000 0.482 141 T N 1.966 116.466 114.554 -0.090 0.000 2.799 141 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 141 T C -0.742 173.837 174.700 -0.201 0.000 0.973 141 T CA -0.344 61.731 62.100 -0.042 0.000 1.035 141 T CB 0.578 69.420 68.868 -0.043 0.000 0.932 141 T HN 0.276 nan 8.240 nan 0.000 0.469 142 F N 3.149 123.084 119.950 -0.025 0.000 2.366 142 F HA 0.378 4.905 4.527 0.000 0.000 0.357 142 F C -1.666 174.114 175.800 -0.033 0.000 1.107 142 F CA -1.748 56.233 58.000 -0.033 0.000 1.208 142 F CB 0.271 39.251 39.000 -0.033 0.000 1.464 142 F HN 0.514 nan 8.300 nan 0.000 0.501 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.116 63.100 0.026 0.000 0.800 143 P CB 0.000 31.692 31.700 -0.014 0.000 0.726