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 3ong_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMSSLCLQRL QEERKKWRKD HPFGFYAKPV KKADGSMDLQ KWEAGIPGKE DATA SEQUENCE GTNWAGGVYP ITVEYPNEYP SKPPKVKFPA GFYHPNVYPS GTICLSILNE DATA SEQUENCE DQDWRPAITL KQIVLGVQDL LDSPNPNSPA QEPAWRSFSR NKAEYDKKVL DATA SEQUENCE LQAKQYSK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.614 174.600 0.023 0.000 1.055 0 S CA 0.000 58.210 58.200 0.017 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 3.387 123.004 119.600 0.028 0.000 2.200 1 M HA 0.321 4.801 4.480 0.000 0.000 0.355 1 M C 0.878 177.198 176.300 0.033 0.000 1.283 1 M CA -0.241 55.081 55.300 0.037 0.000 1.124 1 M CB 1.310 33.935 32.600 0.042 0.000 1.625 1 M HN 0.570 nan 8.290 nan 0.000 0.463 2 S N 1.562 117.284 115.700 0.037 0.000 2.579 2 S HA 0.088 4.558 4.470 0.000 0.000 0.275 2 S C 1.153 175.770 174.600 0.028 0.000 1.345 2 S CA -0.305 57.911 58.200 0.028 0.000 1.031 2 S CB 0.902 64.118 63.200 0.026 0.000 0.892 2 S HN 0.810 nan 8.310 nan 0.000 0.529 3 S N 1.465 117.177 115.700 0.020 0.000 2.419 3 S HA -0.149 4.321 4.470 0.000 0.000 0.233 3 S C 1.626 176.237 174.600 0.018 0.000 1.016 3 S CA 0.858 59.069 58.200 0.018 0.000 0.974 3 S CB -0.795 62.413 63.200 0.013 0.000 0.786 3 S HN 0.726 nan 8.310 nan 0.000 0.492 4 L N 1.475 122.706 121.223 0.013 0.000 2.093 4 L HA 0.076 4.416 4.340 0.000 0.000 0.208 4 L C 2.590 179.469 176.870 0.015 0.000 1.085 4 L CA 1.424 56.266 54.840 0.004 0.000 0.755 4 L CB -1.216 40.835 42.059 -0.012 0.000 0.904 4 L HN 0.540 nan 8.230 nan 0.000 0.435 5 C N -0.521 118.803 119.300 0.041 0.000 2.432 5 C HA -0.153 4.307 4.460 0.000 0.000 0.277 5 C C 2.740 177.782 174.990 0.088 0.000 1.249 5 C CA 1.114 60.194 59.018 0.103 0.000 1.725 5 C CB -1.111 26.702 27.740 0.121 0.000 2.028 5 C HN 0.637 nan 8.230 nan 0.000 0.477 6 L N 0.326 121.582 121.223 0.054 0.000 2.042 6 L HA -0.217 4.123 4.340 0.000 0.000 0.210 6 L C 2.816 179.712 176.870 0.042 0.000 1.076 6 L CA 2.137 57.002 54.840 0.042 0.000 0.749 6 L CB -0.888 41.191 42.059 0.034 0.000 0.893 6 L HN 0.526 nan 8.230 nan 0.000 0.432 7 Q N 0.076 119.898 119.800 0.036 0.000 2.050 7 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 7 Q C 2.341 178.366 176.000 0.041 0.000 0.980 7 Q CA 1.679 57.501 55.803 0.032 0.000 0.840 7 Q CB 0.039 28.788 28.738 0.018 0.000 0.898 7 Q HN 0.176 nan 8.270 nan 0.000 0.424 8 R N 0.354 120.880 120.500 0.043 0.000 2.092 8 R HA -0.045 4.295 4.340 0.000 0.000 0.231 8 R C 2.066 178.428 176.300 0.104 0.000 1.119 8 R CA 1.216 57.352 56.100 0.060 0.000 0.970 8 R CB -0.524 29.779 30.300 0.004 0.000 0.864 8 R HN 0.358 nan 8.270 nan 0.000 0.440 9 L N 0.024 121.294 121.223 0.078 0.000 2.056 9 L HA -0.153 4.187 4.340 0.000 0.000 0.207 9 L C 2.493 179.421 176.870 0.096 0.000 1.078 9 L CA 1.545 56.368 54.840 -0.028 0.000 0.749 9 L CB -0.392 41.592 42.059 -0.124 0.000 0.901 9 L HN 0.335 nan 8.230 nan 0.000 0.433 10 Q N -0.247 119.609 119.800 0.092 0.000 2.124 10 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 10 Q C 2.052 178.121 176.000 0.115 0.000 0.977 10 Q CA 1.513 57.377 55.803 0.102 0.000 0.850 10 Q CB -0.016 28.761 28.738 0.066 0.000 0.901 10 Q HN 0.544 nan 8.270 nan 0.000 0.429 11 E N 0.275 120.535 120.200 0.099 0.000 2.106 11 E HA -0.166 4.184 4.350 0.000 0.000 0.192 11 E C 1.973 178.660 176.600 0.145 0.000 0.984 11 E CA 0.617 57.078 56.400 0.102 0.000 0.806 11 E CB 0.129 29.873 29.700 0.072 0.000 0.750 11 E HN 0.237 nan 8.360 nan 0.000 0.458 12 E N 0.743 121.035 120.200 0.152 0.000 2.058 12 E HA -0.228 4.122 4.350 0.000 0.000 0.194 12 E C 2.094 178.912 176.600 0.363 0.000 0.997 12 E CA 1.029 57.544 56.400 0.190 0.000 0.801 12 E CB -0.226 29.485 29.700 0.019 0.000 0.746 12 E HN 0.143 nan 8.360 nan 0.000 0.450 13 R N 1.061 121.831 120.500 0.450 0.000 2.105 13 R HA -0.188 4.152 4.340 0.000 0.000 0.239 13 R C 2.172 178.655 176.300 0.306 0.000 1.135 13 R CA 1.947 58.302 56.100 0.424 0.000 0.967 13 R CB -0.025 30.401 30.300 0.211 0.000 0.861 13 R HN -0.117 nan 8.270 nan 0.000 0.442 14 K N 0.718 121.255 120.400 0.229 0.000 2.031 14 K HA -0.027 4.293 4.320 0.000 0.000 0.205 14 K C 1.709 178.423 176.600 0.189 0.000 1.049 14 K CA 1.656 58.048 56.287 0.174 0.000 0.939 14 K CB 0.059 32.630 32.500 0.118 0.000 0.717 14 K HN 0.119 nan 8.250 nan 0.000 0.438 15 K N -0.373 120.148 120.400 0.202 0.000 2.063 15 K HA -0.197 4.123 4.320 0.000 0.000 0.208 15 K C 2.006 178.749 176.600 0.238 0.000 1.048 15 K CA 1.531 57.928 56.287 0.183 0.000 0.928 15 K CB -0.447 32.157 32.500 0.172 0.000 0.713 15 K HN 0.403 nan 8.250 nan 0.000 0.442 16 W N 2.496 123.888 121.300 0.152 0.000 2.335 16 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 16 W C 1.720 178.373 176.519 0.224 0.000 1.213 16 W CA 1.282 58.740 57.345 0.188 0.000 1.274 16 W CB -0.083 29.508 29.460 0.218 0.000 1.148 16 W HN 0.038 nan 8.180 nan 0.000 0.498 17 R N 0.617 121.282 120.500 0.275 0.000 2.083 17 R HA -0.177 4.163 4.340 0.000 0.000 0.237 17 R C 2.216 178.581 176.300 0.107 0.000 1.137 17 R CA 1.587 57.789 56.100 0.170 0.000 0.951 17 R CB -0.805 29.590 30.300 0.158 0.000 0.851 17 R HN 0.245 nan 8.270 nan 0.000 0.434 18 K N -0.483 119.965 120.400 0.080 0.000 2.103 18 K HA -0.085 4.235 4.320 0.000 0.000 0.204 18 K C 0.071 176.650 176.600 -0.034 0.000 1.052 18 K CA 0.835 57.139 56.287 0.029 0.000 0.945 18 K CB 0.186 32.708 32.500 0.037 0.000 0.722 18 K HN -0.017 nan 8.250 nan 0.000 0.443 19 D N 0.187 120.553 120.400 -0.057 0.000 2.375 19 D HA 0.063 4.703 4.640 0.000 0.000 0.241 19 D C -1.623 174.523 176.300 -0.258 0.000 1.361 19 D CA -0.410 53.500 54.000 -0.150 0.000 0.995 19 D CB 0.474 41.230 40.800 -0.073 0.000 1.312 19 D HN 0.256 nan 8.370 nan 0.000 0.576 20 H N 0.767 119.535 119.070 -0.503 0.000 2.851 20 H HA 0.660 5.216 4.556 0.000 0.000 0.372 20 H C -2.883 172.155 175.328 -0.484 0.000 1.158 20 H CA -1.960 53.570 56.048 -0.863 0.000 1.159 20 H CB 0.982 29.544 29.762 -2.001 0.000 1.757 20 H HN 0.026 nan 8.280 nan 0.000 0.546 21 P HA 0.063 nan 4.420 nan 0.000 0.271 21 P C -0.285 177.087 177.300 0.120 0.000 1.218 21 P CA -0.322 62.648 63.100 -0.216 0.000 0.780 21 P CB 0.300 31.657 31.700 -0.571 0.000 0.901 22 F N 2.054 122.041 119.950 0.062 0.000 2.608 22 F HA 0.283 4.810 4.527 0.000 0.000 0.380 22 F C 1.567 177.577 175.800 0.350 0.000 1.083 22 F CA 1.926 60.013 58.000 0.144 0.000 1.266 22 F CB -0.172 38.878 39.000 0.082 0.000 1.076 22 F HN 0.690 nan 8.300 nan 0.000 0.574 23 G N 4.033 112.611 108.800 -0.370 0.000 2.199 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 23 G C 0.018 174.951 174.900 0.055 0.000 0.982 23 G CA -0.023 44.934 45.100 -0.239 0.000 0.632 23 G HN 0.567 nan 8.290 nan 0.000 0.529 24 F N 0.666 120.694 119.950 0.130 0.000 2.377 24 F HA 0.715 5.242 4.527 0.000 0.000 0.328 24 F C 0.600 176.613 175.800 0.355 0.000 1.094 24 F CA -0.740 57.401 58.000 0.235 0.000 1.093 24 F CB 0.848 40.056 39.000 0.347 0.000 1.214 24 F HN 0.316 nan 8.300 nan 0.000 0.518 25 Y N -0.297 120.272 120.300 0.449 0.000 2.553 25 Y HA 0.882 5.432 4.550 0.000 0.000 0.347 25 Y C -1.377 174.710 175.900 0.310 0.000 1.019 25 Y CA -2.039 56.286 58.100 0.375 0.000 1.032 25 Y CB 1.459 40.007 38.460 0.146 0.000 1.284 25 Y HN 0.754 nan 8.280 nan 0.000 0.466 26 A N 3.236 126.221 122.820 0.275 0.000 2.465 26 A HA 0.728 5.048 4.320 0.000 0.000 0.292 26 A C -1.639 175.824 177.584 -0.201 0.000 1.041 26 A CA -0.839 51.068 52.037 -0.217 0.000 0.718 26 A CB 1.664 20.078 19.000 -0.977 0.000 1.266 26 A HN 0.810 nan 8.150 nan 0.000 0.403 27 K N 2.810 123.098 120.400 -0.186 0.000 2.550 27 K HA 0.573 4.893 4.320 0.000 0.000 0.252 27 K C -3.163 173.118 176.600 -0.533 0.000 0.943 27 K CA -1.832 54.229 56.287 -0.377 0.000 0.806 27 K CB 2.617 35.037 32.500 -0.134 0.000 1.289 27 K HN 0.392 nan 8.250 nan 0.000 0.435 28 P HA -0.048 nan 4.420 nan 0.000 0.266 28 P C -0.574 176.557 177.300 -0.282 0.000 1.195 28 P CA -0.391 62.266 63.100 -0.738 0.000 0.768 28 P CB 0.571 31.854 31.700 -0.695 0.000 0.838 29 V N 4.210 124.048 119.914 -0.127 0.000 2.740 29 V HA -0.008 4.112 4.120 0.000 0.000 0.303 29 V C 0.892 176.951 176.094 -0.059 0.000 1.054 29 V CA 0.423 62.690 62.300 -0.056 0.000 1.106 29 V CB 0.082 31.904 31.823 -0.002 0.000 0.957 29 V HN 0.457 nan 8.190 nan 0.000 0.486 30 K N 3.124 123.496 120.400 -0.046 0.000 2.143 30 K HA 0.465 4.785 4.320 0.000 0.000 0.272 30 K C -0.448 176.140 176.600 -0.021 0.000 1.001 30 K CA -0.716 55.548 56.287 -0.038 0.000 0.915 30 K CB 1.262 33.739 32.500 -0.038 0.000 1.047 30 K HN 0.392 nan 8.250 nan 0.000 0.458 31 K N 0.931 121.321 120.400 -0.017 0.000 2.185 31 K HA 0.373 4.693 4.320 0.000 0.000 0.240 31 K C 0.602 177.197 176.600 -0.008 0.000 0.983 31 K CA -0.144 56.138 56.287 -0.008 0.000 0.873 31 K CB 1.311 33.807 32.500 -0.005 0.000 1.118 31 K HN 0.553 nan 8.250 nan 0.000 0.441 32 A N 1.479 124.296 122.820 -0.004 0.000 1.929 32 A HA -0.300 4.020 4.320 0.000 0.000 0.221 32 A C 1.130 178.711 177.584 -0.005 0.000 1.211 32 A CA 2.735 54.770 52.037 -0.003 0.000 0.657 32 A CB -1.262 17.737 19.000 -0.001 0.000 0.827 32 A HN 0.895 nan 8.150 nan 0.000 0.462 33 D N -2.662 117.735 120.400 -0.005 0.000 2.371 33 D HA 0.304 4.944 4.640 0.000 0.000 0.221 33 D C 1.227 177.522 176.300 -0.008 0.000 0.986 33 D CA 1.211 55.208 54.000 -0.005 0.000 0.899 33 D CB -0.490 40.308 40.800 -0.004 0.000 0.902 33 D HN 1.058 nan 8.370 nan 0.000 0.530 34 G N -0.358 108.436 108.800 -0.011 0.000 2.195 34 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 34 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 34 G C 0.434 175.322 174.900 -0.019 0.000 0.990 34 G CA 0.295 45.386 45.100 -0.014 0.000 0.639 34 G HN 0.836 nan 8.290 nan 0.000 0.514 35 S N -0.042 115.648 115.700 -0.017 0.000 2.693 35 S HA 0.820 5.290 4.470 0.000 0.000 0.276 35 S C 0.491 175.074 174.600 -0.028 0.000 1.192 35 S CA -0.573 57.615 58.200 -0.020 0.000 0.994 35 S CB 1.349 64.541 63.200 -0.013 0.000 1.012 35 S HN 0.346 nan 8.310 nan 0.000 0.550 36 M N 1.647 121.225 119.600 -0.037 0.000 2.314 36 M HA 0.312 4.792 4.480 0.000 0.000 0.342 36 M C -0.854 175.428 176.300 -0.030 0.000 1.171 36 M CA -0.490 54.778 55.300 -0.054 0.000 1.098 36 M CB 1.126 33.670 32.600 -0.092 0.000 1.559 36 M HN 0.751 nan 8.290 nan 0.000 0.459 37 D N 2.618 123.004 120.400 -0.023 0.000 2.427 37 D HA 0.262 4.902 4.640 0.000 0.000 0.226 37 D C 0.457 176.798 176.300 0.068 0.000 1.076 37 D CA -0.178 53.837 54.000 0.024 0.000 0.849 37 D CB 0.796 41.617 40.800 0.036 0.000 1.052 37 D HN 0.550 nan 8.370 nan 0.000 0.515 38 L N 2.683 123.967 121.223 0.102 0.000 2.362 38 L HA -0.079 4.261 4.340 0.000 0.000 0.219 38 L C 2.130 179.239 176.870 0.398 0.000 1.134 38 L CA 0.787 55.774 54.840 0.245 0.000 0.807 38 L CB 0.004 42.155 42.059 0.153 0.000 0.927 38 L HN 0.499 nan 8.230 nan 0.000 0.447 39 Q N -0.552 119.393 119.800 0.242 0.000 2.331 39 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 39 Q C 0.674 176.848 176.000 0.291 0.000 0.944 39 Q CA 0.679 56.617 55.803 0.225 0.000 0.892 39 Q CB 0.491 29.298 28.738 0.114 0.000 0.983 39 Q HN 0.135 nan 8.270 nan 0.000 0.482 40 K N 0.086 120.677 120.400 0.320 0.000 2.450 40 K HA 0.195 4.515 4.320 0.000 0.000 0.257 40 K C -1.938 174.903 176.600 0.402 0.000 0.953 40 K CA -0.389 56.045 56.287 0.245 0.000 0.844 40 K CB 0.906 33.463 32.500 0.095 0.000 1.103 40 K HN -0.118 nan 8.250 nan 0.000 0.429 41 W N 1.988 123.248 121.300 -0.067 0.000 2.689 41 W HA 0.396 5.056 4.660 0.000 0.000 0.340 41 W C -0.125 176.321 176.519 -0.122 0.000 1.060 41 W CA -0.741 56.553 57.345 -0.086 0.000 1.218 41 W CB 1.215 30.616 29.460 -0.098 0.000 1.410 41 W HN 0.437 nan 8.180 nan 0.000 0.528 42 E N 1.379 121.645 120.200 0.109 0.000 2.166 42 E HA 0.722 5.072 4.350 0.000 0.000 0.275 42 E C -0.521 176.090 176.600 0.017 0.000 0.941 42 E CA -0.546 55.889 56.400 0.057 0.000 0.784 42 E CB 1.742 31.501 29.700 0.099 0.000 1.115 42 E HN 0.427 nan 8.360 nan 0.000 0.399 43 A N 1.977 124.710 122.820 -0.145 0.000 2.532 43 A HA 0.893 5.213 4.320 0.000 0.000 0.290 43 A C -0.687 176.462 177.584 -0.724 0.000 1.143 43 A CA -0.487 51.287 52.037 -0.439 0.000 0.728 43 A CB 2.048 20.860 19.000 -0.314 0.000 1.317 43 A HN 0.584 nan 8.150 nan 0.000 0.414 44 G N 0.105 108.214 108.800 -1.152 0.000 2.662 44 G HA2 0.572 4.532 3.960 0.000 0.000 0.302 44 G HA3 0.572 4.532 3.960 0.000 0.000 0.302 44 G C -1.160 173.491 174.900 -0.415 0.000 1.389 44 G CA -0.345 44.288 45.100 -0.779 0.000 0.998 44 G HN 0.490 nan 8.290 nan 0.000 0.502 45 I N 3.208 123.645 120.570 -0.222 0.000 2.382 45 I HA 0.334 4.504 4.170 0.000 0.000 0.285 45 I C -2.376 173.634 176.117 -0.179 0.000 1.007 45 I CA -2.792 58.349 61.300 -0.265 0.000 1.142 45 I CB 1.789 39.800 38.000 0.018 0.000 1.289 45 I HN 0.209 nan 8.210 nan 0.000 0.453 46 P HA 0.169 nan 4.420 nan 0.000 0.280 46 P C 0.279 177.619 177.300 0.066 0.000 1.244 46 P CA 0.011 63.013 63.100 -0.164 0.000 0.784 46 P CB 1.090 32.660 31.700 -0.217 0.000 0.913 47 G N 3.467 112.443 108.800 0.295 0.000 2.544 47 G HA2 0.110 4.071 3.960 0.000 0.000 0.242 47 G HA3 0.110 4.071 3.960 0.000 0.000 0.242 47 G C -0.194 174.872 174.900 0.277 0.000 1.247 47 G CA -0.538 44.827 45.100 0.442 0.000 0.840 47 G HN 0.385 nan 8.290 nan 0.000 0.578 48 K N 1.252 121.807 120.400 0.258 0.000 2.326 48 K HA 0.120 4.440 4.320 0.000 0.000 0.275 48 K C 0.265 176.992 176.600 0.213 0.000 1.018 48 K CA -0.292 56.123 56.287 0.213 0.000 0.962 48 K CB 0.754 33.365 32.500 0.185 0.000 0.953 48 K HN 0.420 nan 8.250 nan 0.000 0.475 49 E N 0.284 120.588 120.200 0.174 0.000 2.404 49 E HA 0.021 4.371 4.350 0.000 0.000 0.261 49 E C 0.953 177.636 176.600 0.139 0.000 1.074 49 E CA 0.554 57.043 56.400 0.148 0.000 0.917 49 E CB 0.753 30.527 29.700 0.123 0.000 0.965 49 E HN 0.847 nan 8.360 nan 0.000 0.433 50 G N 1.668 110.542 108.800 0.123 0.000 2.179 50 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 50 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 50 G C 0.406 175.388 174.900 0.137 0.000 1.010 50 G CA 1.080 46.246 45.100 0.111 0.000 0.736 50 G HN 0.760 nan 8.290 nan 0.000 0.513 51 T N -3.903 110.757 114.554 0.177 0.000 2.883 51 T HA 0.529 4.879 4.350 0.000 0.000 0.296 51 T C 0.910 175.745 174.700 0.224 0.000 1.117 51 T CA 0.127 62.365 62.100 0.230 0.000 1.006 51 T CB 1.206 70.267 68.868 0.322 0.000 1.191 51 T HN 0.030 nan 8.240 nan 0.000 0.508 52 N N -0.426 118.396 118.700 0.204 0.000 2.519 52 N HA -0.017 4.723 4.740 0.000 0.000 0.186 52 N C 0.297 175.794 175.510 -0.022 0.000 1.062 52 N CA 0.816 53.889 53.050 0.039 0.000 0.910 52 N CB -0.079 38.362 38.487 -0.076 0.000 0.958 52 N HN 0.645 nan 8.380 nan 0.000 0.445 53 W N 1.353 122.748 121.300 0.158 0.000 3.139 53 W HA 0.327 4.987 4.660 0.000 0.000 0.260 53 W C 0.935 177.619 176.519 0.275 0.000 1.312 53 W CA -0.583 56.906 57.345 0.241 0.000 1.606 53 W CB -0.171 29.421 29.460 0.221 0.000 1.118 53 W HN -0.117 nan 8.180 nan 0.000 0.675 54 A N 0.639 123.665 122.820 0.343 0.000 2.561 54 A HA 0.388 4.708 4.320 0.000 0.000 0.234 54 A C 1.628 179.317 177.584 0.175 0.000 1.055 54 A CA 1.313 53.492 52.037 0.237 0.000 0.756 54 A CB -0.433 18.670 19.000 0.172 0.000 0.986 54 A HN 0.954 nan 8.150 nan 0.000 0.505 55 G N 1.172 110.051 108.800 0.131 0.000 2.268 55 G HA2 -0.007 3.953 3.960 0.000 0.000 0.240 55 G HA3 -0.007 3.953 3.960 0.000 0.000 0.240 55 G C 0.902 175.817 174.900 0.026 0.000 1.010 55 G CA 0.476 45.621 45.100 0.075 0.000 0.618 55 G HN 2.080 nan 8.290 nan 0.000 0.516 56 G N -0.525 108.279 108.800 0.007 0.000 2.377 56 G HA2 0.637 4.597 3.960 0.000 0.000 0.299 56 G HA3 0.637 4.597 3.960 0.000 0.000 0.299 56 G C -0.528 174.061 174.900 -0.518 0.000 1.150 56 G CA 0.137 45.065 45.100 -0.287 0.000 0.847 56 G HN 0.985 nan 8.290 nan 0.000 0.501 57 V N 2.562 122.197 119.914 -0.465 0.000 2.350 57 V HA 0.271 4.391 4.120 0.000 0.000 0.285 57 V C -1.134 174.742 176.094 -0.363 0.000 1.014 57 V CA -0.797 61.307 62.300 -0.326 0.000 0.831 57 V CB 0.530 32.326 31.823 -0.046 0.000 1.000 57 V HN 0.611 nan 8.190 nan 0.000 0.433 58 Y N 6.811 127.138 120.300 0.044 0.000 2.341 58 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 58 Y C -2.044 173.807 175.900 -0.082 0.000 0.997 58 Y CA -3.166 54.899 58.100 -0.058 0.000 1.149 58 Y CB 1.180 39.677 38.460 0.061 0.000 1.171 58 Y HN 0.418 nan 8.280 nan 0.000 0.494 59 P HA 0.288 nan 4.420 nan 0.000 0.281 59 P C -0.610 176.622 177.300 -0.113 0.000 1.252 59 P CA -0.083 62.995 63.100 -0.036 0.000 0.778 59 P CB 1.370 33.096 31.700 0.045 0.000 0.895 60 I N -0.111 120.323 120.570 -0.227 0.000 2.892 60 I HA 0.715 4.885 4.170 0.000 0.000 0.306 60 I C -0.450 175.530 176.117 -0.229 0.000 1.078 60 I CA -1.018 60.069 61.300 -0.355 0.000 1.032 60 I CB 2.615 40.267 38.000 -0.579 0.000 1.229 60 I HN 0.211 nan 8.210 nan 0.000 0.435 61 T N 1.335 115.753 114.554 -0.227 0.000 2.797 61 T HA 0.681 5.031 4.350 0.000 0.000 0.279 61 T C -0.502 174.048 174.700 -0.250 0.000 0.991 61 T CA -0.670 61.329 62.100 -0.168 0.000 0.979 61 T CB 1.503 70.308 68.868 -0.105 0.000 0.943 61 T HN 0.466 nan 8.240 nan 0.000 0.444 62 V N 3.608 123.367 119.914 -0.259 0.000 2.347 62 V HA 0.409 4.529 4.120 0.000 0.000 0.280 62 V C 0.033 175.813 176.094 -0.523 0.000 1.021 62 V CA -0.645 61.371 62.300 -0.473 0.000 0.847 62 V CB 0.876 32.344 31.823 -0.592 0.000 0.990 62 V HN 0.945 nan 8.190 nan 0.000 0.444 63 E N 4.115 123.986 120.200 -0.548 0.000 2.145 63 E HA 0.448 4.798 4.350 0.000 0.000 0.270 63 E C -1.581 174.692 176.600 -0.545 0.000 0.906 63 E CA -0.582 55.575 56.400 -0.404 0.000 0.761 63 E CB 1.856 31.419 29.700 -0.227 0.000 1.116 63 E HN 0.629 nan 8.360 nan 0.000 0.408 64 Y N 3.594 123.715 120.300 -0.297 0.000 2.326 64 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 64 Y C -1.790 174.003 175.900 -0.179 0.000 1.023 64 Y CA -2.335 55.554 58.100 -0.351 0.000 1.143 64 Y CB 0.652 38.788 38.460 -0.540 0.000 1.183 64 Y HN 0.383 nan 8.280 nan 0.000 0.485 65 P HA 0.039 nan 4.420 nan 0.000 0.272 65 P C -0.121 177.231 177.300 0.087 0.000 1.230 65 P CA -0.202 62.913 63.100 0.024 0.000 0.788 65 P CB 1.078 32.777 31.700 -0.002 0.000 0.949 66 N N 0.932 119.665 118.700 0.056 0.000 2.364 66 N HA -0.142 4.598 4.740 0.000 0.000 0.183 66 N C 0.888 176.446 175.510 0.079 0.000 1.022 66 N CA 1.239 54.327 53.050 0.062 0.000 0.883 66 N CB -0.230 38.279 38.487 0.036 0.000 0.965 66 N HN 0.545 nan 8.380 nan 0.000 0.438 67 E N -0.809 119.440 120.200 0.082 0.000 2.474 67 E HA 0.019 4.369 4.350 0.000 0.000 0.195 67 E C -0.173 176.497 176.600 0.116 0.000 1.039 67 E CA -0.366 56.080 56.400 0.076 0.000 0.881 67 E CB -0.134 29.593 29.700 0.046 0.000 0.970 67 E HN 0.324 nan 8.360 nan 0.000 0.486 68 Y N 2.867 123.190 120.300 0.038 0.000 2.811 68 Y HA -0.032 4.518 4.550 0.000 0.000 0.334 68 Y C -1.596 174.349 175.900 0.075 0.000 1.247 68 Y CA -1.419 56.730 58.100 0.082 0.000 1.526 68 Y CB 0.813 39.329 38.460 0.093 0.000 1.284 68 Y HN -0.006 nan 8.280 nan 0.000 0.586 69 P HA 0.078 nan 4.420 nan 0.000 0.261 69 P C 0.739 178.078 177.300 0.064 0.000 1.352 69 P CA 0.493 63.219 63.100 -0.623 0.000 0.891 69 P CB 0.451 31.692 31.700 -0.765 0.000 1.383 70 S N 0.020 115.760 115.700 0.068 0.000 2.370 70 S HA -0.078 4.392 4.470 0.000 0.000 0.226 70 S C 1.009 175.777 174.600 0.280 0.000 1.033 70 S CA 1.233 59.522 58.200 0.148 0.000 1.011 70 S CB -0.266 62.977 63.200 0.071 0.000 0.852 70 S HN 0.311 nan 8.310 nan 0.000 0.457 71 K N 1.261 121.759 120.400 0.163 0.000 2.203 71 K HA 0.395 4.715 4.320 0.000 0.000 0.251 71 K C -2.879 173.488 176.600 -0.388 0.000 0.944 71 K CA -2.478 53.777 56.287 -0.053 0.000 0.829 71 K CB 1.408 33.872 32.500 -0.060 0.000 1.125 71 K HN 0.017 nan 8.250 nan 0.000 0.430 72 P HA 0.181 nan 4.420 nan 0.000 0.274 72 P C -2.628 174.236 177.300 -0.727 0.000 1.237 72 P CA -1.493 60.628 63.100 -1.632 0.000 0.793 72 P CB -0.118 30.710 31.700 -1.453 0.000 0.977 73 P HA 0.176 nan 4.420 nan 0.000 0.271 73 P C -0.325 176.679 177.300 -0.493 0.000 1.233 73 P CA 0.030 62.757 63.100 -0.621 0.000 0.789 73 P CB 0.382 31.574 31.700 -0.847 0.000 0.951 74 K N 1.100 121.233 120.400 -0.445 0.000 2.265 74 K HA 0.424 4.744 4.320 0.000 0.000 0.267 74 K C -1.392 175.001 176.600 -0.345 0.000 0.994 74 K CA -0.629 55.463 56.287 -0.326 0.000 0.860 74 K CB 0.564 32.919 32.500 -0.242 0.000 1.099 74 K HN 0.138 nan 8.250 nan 0.000 0.448 75 V N 4.885 124.613 119.914 -0.309 0.000 2.459 75 V HA 0.429 4.549 4.120 0.000 0.000 0.295 75 V C -0.572 175.336 176.094 -0.310 0.000 1.029 75 V CA -0.802 61.292 62.300 -0.343 0.000 0.874 75 V CB 1.501 33.104 31.823 -0.367 0.000 0.985 75 V HN 0.732 nan 8.190 nan 0.000 0.438 76 K N 4.087 124.287 120.400 -0.333 0.000 2.507 76 K HA 0.559 4.879 4.320 0.000 0.000 0.251 76 K C -1.260 175.133 176.600 -0.345 0.000 0.943 76 K CA -0.596 55.538 56.287 -0.255 0.000 0.794 76 K CB 2.371 34.794 32.500 -0.127 0.000 1.188 76 K HN 0.370 nan 8.250 nan 0.000 0.428 77 F N 2.307 122.111 119.950 -0.243 0.000 2.426 77 F HA 0.230 4.757 4.527 0.000 0.000 0.309 77 F C -1.617 174.107 175.800 -0.127 0.000 1.246 77 F CA -1.750 56.032 58.000 -0.363 0.000 1.229 77 F CB -0.148 38.393 39.000 -0.765 0.000 1.255 77 F HN 0.313 nan 8.300 nan 0.000 0.558 78 P HA 0.140 nan 4.420 nan 0.000 0.269 78 P C -1.211 176.248 177.300 0.265 0.000 1.209 78 P CA -0.307 62.923 63.100 0.217 0.000 0.776 78 P CB 0.352 32.227 31.700 0.293 0.000 0.876 79 A N 2.732 125.670 122.820 0.196 0.000 2.548 79 A HA 0.407 4.727 4.320 0.000 0.000 0.247 79 A C 1.508 179.223 177.584 0.218 0.000 1.067 79 A CA 0.927 53.077 52.037 0.189 0.000 0.757 79 A CB -1.479 17.598 19.000 0.128 0.000 0.996 79 A HN 0.867 nan 8.150 nan 0.000 0.504 80 G N 1.516 110.457 108.800 0.235 0.000 2.213 80 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 80 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 80 G C 0.219 175.289 174.900 0.283 0.000 0.992 80 G CA 0.076 45.312 45.100 0.227 0.000 0.632 80 G HN 1.197 nan 8.290 nan 0.000 0.511 81 F N 1.241 121.305 119.950 0.189 0.000 2.629 81 F HA 0.444 4.971 4.527 0.000 0.000 0.369 81 F C 0.513 176.425 175.800 0.186 0.000 1.125 81 F CA -0.012 58.089 58.000 0.169 0.000 1.330 81 F CB 0.317 39.363 39.000 0.075 0.000 1.071 81 F HN 0.194 nan 8.300 nan 0.000 0.595 82 Y N 7.015 127.014 120.300 -0.502 0.000 2.369 82 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 82 Y C -0.773 175.084 175.900 -0.071 0.000 0.961 82 Y CA -0.428 57.534 58.100 -0.229 0.000 1.186 82 Y CB -0.050 38.236 38.460 -0.291 0.000 1.139 82 Y HN 0.621 nan 8.280 nan 0.000 0.494 83 H N 6.873 125.785 119.070 -0.263 0.000 3.114 83 H HA 0.168 4.724 4.556 0.000 0.000 0.325 83 H C -2.717 172.584 175.328 -0.045 0.000 1.206 83 H CA -1.386 54.649 56.048 -0.022 0.000 1.316 83 H CB 2.631 32.486 29.762 0.155 0.000 1.981 83 H HN 0.349 nan 8.280 nan 0.000 0.527 84 P HA -0.036 nan 4.420 nan 0.000 0.218 84 P C 0.191 177.498 177.300 0.012 0.000 1.148 84 P CA 1.452 64.537 63.100 -0.026 0.000 0.822 84 P CB 0.232 31.974 31.700 0.070 0.000 0.784 85 N N -1.461 117.364 118.700 0.208 0.000 2.276 85 N HA 0.129 4.869 4.740 0.000 0.000 0.212 85 N C -0.756 174.763 175.510 0.015 0.000 1.127 85 N CA -0.209 52.882 53.050 0.069 0.000 0.834 85 N CB 0.433 38.984 38.487 0.106 0.000 1.014 85 N HN -0.067 nan 8.380 nan 0.000 0.491 86 V N 1.733 121.711 119.914 0.106 0.000 2.384 86 V HA 0.233 4.353 4.120 0.000 0.000 0.287 86 V C -0.293 175.838 176.094 0.063 0.000 1.020 86 V CA -0.905 61.462 62.300 0.111 0.000 0.850 86 V CB 0.368 32.386 31.823 0.326 0.000 0.987 86 V HN 0.116 nan 8.190 nan 0.000 0.436 87 Y N 6.073 126.428 120.300 0.090 0.000 2.511 87 Y HA 0.122 4.672 4.550 0.000 0.000 0.347 87 Y C -1.012 174.943 175.900 0.092 0.000 1.257 87 Y CA -1.131 57.006 58.100 0.062 0.000 1.469 87 Y CB 0.025 38.503 38.460 0.030 0.000 1.353 87 Y HN 0.469 nan 8.280 nan 0.000 0.617 88 P HA -0.212 nan 4.420 nan 0.000 0.217 88 P C 1.435 178.836 177.300 0.169 0.000 1.148 88 P CA 2.378 65.592 63.100 0.190 0.000 0.828 88 P CB 0.041 31.826 31.700 0.142 0.000 0.783 89 S N -2.013 113.778 115.700 0.152 0.000 2.453 89 S HA 0.088 4.558 4.470 0.000 0.000 0.231 89 S C 1.769 176.448 174.600 0.132 0.000 1.005 89 S CA 1.163 59.425 58.200 0.103 0.000 0.949 89 S CB -1.117 62.103 63.200 0.033 0.000 0.774 89 S HN 0.297 nan 8.310 nan 0.000 0.510 90 G N -0.129 108.787 108.800 0.194 0.000 2.201 90 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 90 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 90 G C 0.144 175.132 174.900 0.146 0.000 0.994 90 G CA -0.048 45.172 45.100 0.199 0.000 0.644 90 G HN 0.599 nan 8.290 nan 0.000 0.508 91 T N 2.137 116.784 114.554 0.156 0.000 2.853 91 T HA 0.453 4.803 4.350 0.000 0.000 0.298 91 T C 0.956 175.720 174.700 0.106 0.000 0.978 91 T CA 0.324 62.494 62.100 0.116 0.000 1.152 91 T CB 0.824 69.803 68.868 0.186 0.000 0.914 91 T HN 0.334 nan 8.240 nan 0.000 0.539 92 I N 2.627 123.181 120.570 -0.028 0.000 2.474 92 I HA 0.173 4.343 4.170 0.000 0.000 0.287 92 I C 0.271 176.343 176.117 -0.075 0.000 1.048 92 I CA -0.549 60.712 61.300 -0.064 0.000 1.383 92 I CB 0.653 38.550 38.000 -0.172 0.000 1.412 92 I HN 0.586 nan 8.210 nan 0.000 0.531 93 C N 7.663 126.897 119.300 -0.111 0.000 2.200 93 C HA 0.531 4.991 4.460 0.000 0.000 0.328 93 C C 0.136 175.075 174.990 -0.084 0.000 1.148 93 C CA -0.561 58.387 59.018 -0.116 0.000 1.624 93 C CB -1.194 26.417 27.740 -0.215 0.000 2.167 93 C HN 0.564 nan 8.230 nan 0.000 0.484 94 L N 3.118 124.303 121.223 -0.063 0.000 2.410 94 L HA 0.305 4.645 4.340 0.000 0.000 0.270 94 L C 1.429 178.291 176.870 -0.013 0.000 0.983 94 L CA -0.060 54.757 54.840 -0.040 0.000 0.822 94 L CB 2.397 44.430 42.059 -0.044 0.000 1.285 94 L HN 0.790 nan 8.230 nan 0.000 0.409 95 S N 3.117 118.818 115.700 0.001 0.000 2.383 95 S HA -0.205 4.266 4.470 0.000 0.000 0.229 95 S C 1.559 176.198 174.600 0.065 0.000 1.030 95 S CA 1.448 59.661 58.200 0.022 0.000 1.002 95 S CB -0.563 62.648 63.200 0.017 0.000 0.829 95 S HN 0.730 nan 8.310 nan 0.000 0.467 96 I N -1.380 119.237 120.570 0.078 0.000 3.083 96 I HA 0.166 4.336 4.170 0.000 0.000 0.273 96 I C 1.525 177.797 176.117 0.258 0.000 1.297 96 I CA 0.992 62.387 61.300 0.159 0.000 1.452 96 I CB -0.417 37.660 38.000 0.128 0.000 1.078 96 I HN 0.185 nan 8.210 nan 0.000 0.484 97 L N 0.641 121.925 121.223 0.102 0.000 2.667 97 L HA 0.287 4.628 4.340 0.000 0.000 0.232 97 L C 0.295 177.119 176.870 -0.077 0.000 1.138 97 L CA -0.095 54.729 54.840 -0.026 0.000 0.921 97 L CB -0.366 41.629 42.059 -0.106 0.000 1.180 97 L HN 0.242 nan 8.230 nan 0.000 0.487 98 N N 0.779 119.495 118.700 0.027 0.000 2.424 98 N HA 0.042 4.782 4.740 0.000 0.000 0.271 98 N C 0.754 176.309 175.510 0.075 0.000 0.985 98 N CA 0.005 53.060 53.050 0.009 0.000 0.921 98 N CB 1.580 40.077 38.487 0.016 0.000 1.149 98 N HN 0.058 nan 8.380 nan 0.000 0.492 99 E N 1.922 122.132 120.200 0.017 0.000 2.160 99 E HA -0.167 4.183 4.350 0.000 0.000 0.195 99 E C -0.205 176.459 176.600 0.106 0.000 0.991 99 E CA 1.139 57.593 56.400 0.089 0.000 0.810 99 E CB 0.344 30.051 29.700 0.011 0.000 0.742 99 E HN 0.598 nan 8.360 nan 0.000 0.466 100 D N -0.519 119.916 120.400 0.059 0.000 2.349 100 D HA -0.009 4.631 4.640 0.000 0.000 0.215 100 D C 1.189 177.517 176.300 0.048 0.000 1.016 100 D CA 0.434 54.461 54.000 0.045 0.000 0.870 100 D CB 0.422 41.236 40.800 0.023 0.000 0.917 100 D HN 0.330 nan 8.370 nan 0.000 0.524 101 Q N -0.041 119.798 119.800 0.065 0.000 2.965 101 Q HA 0.094 4.435 4.340 0.000 0.000 0.217 101 Q C 0.331 176.373 176.000 0.070 0.000 1.113 101 Q CA -0.268 55.568 55.803 0.055 0.000 0.373 101 Q CB 0.340 29.103 28.738 0.042 0.000 5.238 101 Q HN -0.117 nan 8.270 nan 0.000 0.337 102 D N -0.319 120.134 120.400 0.087 0.000 2.369 102 D HA 0.028 4.668 4.640 0.000 0.000 0.211 102 D C -0.473 175.889 176.300 0.102 0.000 1.077 102 D CA -0.157 53.884 54.000 0.070 0.000 0.842 102 D CB 0.218 41.046 40.800 0.047 0.000 0.947 102 D HN 0.259 nan 8.370 nan 0.000 0.509 103 W N 2.891 124.181 121.300 -0.017 0.000 2.264 103 W HA 0.136 4.796 4.660 0.000 0.000 0.331 103 W C -0.531 175.977 176.519 -0.018 0.000 1.364 103 W CA 0.219 57.555 57.345 -0.015 0.000 1.253 103 W CB 0.492 29.945 29.460 -0.013 0.000 1.215 103 W HN -0.235 nan 8.180 nan 0.000 0.561 104 R N 6.888 126.813 120.500 -0.957 0.000 2.673 104 R HA 0.216 4.556 4.340 0.000 0.000 0.281 104 R C -1.557 173.946 176.300 -1.327 0.000 0.991 104 R CA -1.861 53.712 56.100 -0.879 0.000 0.896 104 R CB 1.449 31.488 30.300 -0.434 0.000 1.201 104 R HN 0.274 nan 8.270 nan 0.000 0.457 105 P HA -0.164 nan 4.420 nan 0.000 0.220 105 P C 0.902 177.902 177.300 -0.499 0.000 1.144 105 P CA 1.237 63.968 63.100 -0.615 0.000 0.800 105 P CB 0.194 31.722 31.700 -0.287 0.000 0.772 106 A N -0.941 121.627 122.820 -0.419 0.000 2.216 106 A HA -0.035 4.286 4.320 0.000 0.000 0.214 106 A C 1.079 178.525 177.584 -0.230 0.000 1.160 106 A CA 0.289 52.170 52.037 -0.260 0.000 0.725 106 A CB -1.156 17.727 19.000 -0.194 0.000 0.784 106 A HN 0.083 nan 8.150 nan 0.000 0.472 107 I N 2.336 122.683 120.570 -0.372 0.000 2.578 107 I HA 0.055 4.225 4.170 0.000 0.000 0.286 107 I C 1.322 177.453 176.117 0.023 0.000 1.126 107 I CA 0.397 61.580 61.300 -0.194 0.000 1.380 107 I CB 0.335 38.182 38.000 -0.255 0.000 1.408 107 I HN 0.325 nan 8.210 nan 0.000 0.532 108 T N 3.926 118.513 114.554 0.056 0.000 2.816 108 T HA 0.204 4.554 4.350 0.000 0.000 0.282 108 T C 1.293 176.081 174.700 0.146 0.000 0.993 108 T CA -0.729 61.442 62.100 0.119 0.000 0.994 108 T CB 0.859 69.791 68.868 0.106 0.000 1.025 108 T HN 0.479 nan 8.240 nan 0.000 0.529 109 L N 0.354 121.666 121.223 0.148 0.000 2.191 109 L HA -0.038 4.302 4.340 0.000 0.000 0.212 109 L C 2.590 179.564 176.870 0.173 0.000 1.103 109 L CA 1.802 56.693 54.840 0.085 0.000 0.769 109 L CB -0.749 41.279 42.059 -0.051 0.000 0.908 109 L HN 0.934 nan 8.230 nan 0.000 0.438 110 K N -0.119 120.446 120.400 0.276 0.000 2.009 110 K HA -0.289 4.031 4.320 0.000 0.000 0.210 110 K C 2.069 178.718 176.600 0.081 0.000 1.049 110 K CA 1.936 58.357 56.287 0.223 0.000 0.929 110 K CB -0.166 32.419 32.500 0.142 0.000 0.714 110 K HN 0.362 nan 8.250 nan 0.000 0.440 111 Q N 0.502 120.343 119.800 0.069 0.000 2.096 111 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 111 Q C 2.112 178.140 176.000 0.046 0.000 0.982 111 Q CA 1.768 57.595 55.803 0.041 0.000 0.850 111 Q CB -0.082 28.677 28.738 0.036 0.000 0.901 111 Q HN 0.415 nan 8.270 nan 0.000 0.422 112 I N 0.144 120.751 120.570 0.062 0.000 2.127 112 I HA -0.280 3.890 4.170 0.000 0.000 0.241 112 I C 2.361 178.488 176.117 0.018 0.000 1.075 112 I CA 1.382 62.703 61.300 0.035 0.000 1.334 112 I CB -0.495 37.510 38.000 0.008 0.000 1.040 112 I HN 0.231 nan 8.210 nan 0.000 0.405 113 V N -0.987 118.954 119.914 0.045 0.000 2.515 113 V HA -0.177 3.943 4.120 0.000 0.000 0.250 113 V C 2.207 178.403 176.094 0.169 0.000 1.058 113 V CA 1.357 63.731 62.300 0.123 0.000 1.064 113 V CB -0.889 31.078 31.823 0.241 0.000 0.675 113 V HN 0.357 nan 8.190 nan 0.000 0.461 114 L N 1.189 122.433 121.223 0.036 0.000 2.093 114 L HA 0.073 4.413 4.340 0.000 0.000 0.208 114 L C 2.863 179.778 176.870 0.075 0.000 1.085 114 L CA 1.560 56.430 54.840 0.050 0.000 0.755 114 L CB -1.194 40.852 42.059 -0.021 0.000 0.904 114 L HN 0.489 nan 8.230 nan 0.000 0.435 115 G N -0.180 108.646 108.800 0.044 0.000 2.421 115 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 115 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 115 G C 1.583 176.489 174.900 0.009 0.000 1.171 115 G CA 0.927 46.042 45.100 0.025 0.000 0.775 115 G HN 0.186 nan 8.290 nan 0.000 0.543 116 V N 0.516 120.431 119.914 0.002 0.000 2.343 116 V HA -0.253 3.867 4.120 0.000 0.000 0.247 116 V C 2.749 178.839 176.094 -0.008 0.000 1.051 116 V CA 2.236 64.513 62.300 -0.038 0.000 1.036 116 V CB -0.594 31.172 31.823 -0.094 0.000 0.654 116 V HN 0.460 nan 8.190 nan 0.000 0.451 117 Q N -0.202 119.653 119.800 0.091 0.000 2.084 117 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 117 Q C 1.936 177.951 176.000 0.024 0.000 0.978 117 Q CA 2.015 57.880 55.803 0.104 0.000 0.844 117 Q CB -0.116 28.804 28.738 0.303 0.000 0.898 117 Q HN 0.640 nan 8.270 nan 0.000 0.426 118 D N 0.366 120.791 120.400 0.041 0.000 2.178 118 D HA -0.141 4.499 4.640 0.000 0.000 0.202 118 D C 1.715 178.005 176.300 -0.015 0.000 0.974 118 D CA 0.495 54.510 54.000 0.025 0.000 0.841 118 D CB -0.088 40.736 40.800 0.039 0.000 0.953 118 D HN 0.181 nan 8.370 nan 0.000 0.478 119 L N 0.181 121.373 121.223 -0.052 0.000 2.093 119 L HA -0.107 4.233 4.340 0.000 0.000 0.208 119 L C 1.808 178.615 176.870 -0.106 0.000 1.085 119 L CA 0.968 55.769 54.840 -0.065 0.000 0.755 119 L CB -0.434 41.559 42.059 -0.110 0.000 0.904 119 L HN -0.034 nan 8.230 nan 0.000 0.435 120 L N -0.303 120.708 121.223 -0.354 0.000 1.991 120 L HA -0.324 4.016 4.340 0.000 0.000 0.221 120 L C 2.197 178.738 176.870 -0.548 0.000 1.079 120 L CA 2.399 56.746 54.840 -0.822 0.000 0.778 120 L CB -1.133 40.252 42.059 -1.123 0.000 0.893 120 L HN 0.416 nan 8.230 nan 0.000 0.437 121 D N -2.209 118.037 120.400 -0.257 0.000 2.360 121 D HA 0.030 4.670 4.640 0.000 0.000 0.210 121 D C -0.011 176.400 176.300 0.184 0.000 1.047 121 D CA 0.226 54.292 54.000 0.110 0.000 0.854 121 D CB 0.305 41.214 40.800 0.181 0.000 0.936 121 D HN 0.139 nan 8.370 nan 0.000 0.514 122 S N 1.481 117.247 115.700 0.109 0.000 2.130 122 S HA 0.370 4.840 4.470 0.000 0.000 0.165 122 S C -2.604 172.033 174.600 0.061 0.000 1.677 122 S CA -1.077 57.183 58.200 0.100 0.000 1.227 122 S CB 1.452 64.700 63.200 0.081 0.000 1.115 122 S HN 0.082 nan 8.310 nan 0.000 0.452 123 P HA 0.150 nan 4.420 nan 0.000 0.271 123 P C -0.276 177.009 177.300 -0.024 0.000 1.216 123 P CA -0.383 62.661 63.100 -0.094 0.000 0.776 123 P CB 0.408 31.776 31.700 -0.552 0.000 0.881 124 N N 4.224 122.947 118.700 0.038 0.000 2.422 124 N HA 0.116 4.856 4.740 0.000 0.000 0.264 124 N C -1.545 173.988 175.510 0.038 0.000 1.063 124 N CA -2.316 50.755 53.050 0.035 0.000 0.959 124 N CB 0.620 39.105 38.487 -0.004 0.000 1.087 124 N HN 0.197 nan 8.380 nan 0.000 0.483 125 P HA -0.042 nan 4.420 nan 0.000 0.226 125 P C 0.092 177.326 177.300 -0.109 0.000 1.153 125 P CA 0.873 64.102 63.100 0.215 0.000 0.777 125 P CB 0.446 32.325 31.700 0.298 0.000 0.794 126 N N -0.495 118.147 118.700 -0.096 0.000 2.370 126 N HA 0.046 4.786 4.740 0.000 0.000 0.198 126 N C 0.064 175.460 175.510 -0.191 0.000 1.156 126 N CA 0.403 53.380 53.050 -0.121 0.000 0.839 126 N CB 0.175 38.627 38.487 -0.057 0.000 0.989 126 N HN -0.005 nan 8.380 nan 0.000 0.468 127 S N 1.296 116.817 115.700 -0.298 0.000 2.472 127 S HA 0.192 4.662 4.470 0.000 0.000 0.191 127 S C -2.708 171.589 174.600 -0.505 0.000 1.244 127 S CA -0.766 57.242 58.200 -0.320 0.000 1.227 127 S CB 1.320 64.389 63.200 -0.217 0.000 1.381 127 S HN 0.092 nan 8.310 nan 0.000 0.394 128 P HA 0.283 nan 4.420 nan 0.000 0.273 128 P C 0.245 177.275 177.300 -0.450 0.000 1.319 128 P CA 0.015 62.610 63.100 -0.842 0.000 0.885 128 P CB 1.083 32.145 31.700 -1.063 0.000 1.015 129 A N 3.549 126.140 122.820 -0.383 0.000 2.140 129 A HA 0.068 4.388 4.320 0.000 0.000 0.209 129 A C 1.017 178.513 177.584 -0.146 0.000 1.181 129 A CA 0.504 52.299 52.037 -0.405 0.000 0.824 129 A CB 0.030 18.583 19.000 -0.745 0.000 0.879 129 A HN 0.535 nan 8.150 nan 0.000 0.480 130 Q N -0.009 119.745 119.800 -0.077 0.000 2.320 130 Q HA 0.291 4.631 4.340 0.000 0.000 0.268 130 Q C 0.251 176.289 176.000 0.063 0.000 1.023 130 Q CA -0.293 55.524 55.803 0.022 0.000 0.744 130 Q CB 1.434 30.180 28.738 0.013 0.000 1.246 130 Q HN 0.510 nan 8.270 nan 0.000 0.462 131 E N 3.622 123.873 120.200 0.084 0.000 2.023 131 E HA -0.162 4.188 4.350 0.000 0.000 0.196 131 E C -1.028 175.672 176.600 0.167 0.000 1.003 131 E CA 1.549 58.023 56.400 0.123 0.000 0.809 131 E CB -0.109 29.651 29.700 0.099 0.000 0.755 131 E HN 0.553 nan 8.360 nan 0.000 0.449 132 P HA -0.101 nan 4.420 nan 0.000 0.217 132 P C 0.851 178.274 177.300 0.204 0.000 1.150 132 P CA 1.822 65.026 63.100 0.174 0.000 0.832 132 P CB -0.039 31.773 31.700 0.187 0.000 0.787 133 A N -1.099 121.776 122.820 0.091 0.000 1.898 133 A HA -0.169 4.151 4.320 0.000 0.000 0.216 133 A C 2.212 179.887 177.584 0.152 0.000 1.181 133 A CA 0.982 52.976 52.037 -0.072 0.000 0.620 133 A CB -1.862 16.786 19.000 -0.586 0.000 0.819 133 A HN 0.269 nan 8.150 nan 0.000 0.442 134 W N 0.709 121.984 121.300 -0.041 0.000 2.381 134 W HA -0.169 4.491 4.660 0.000 0.000 0.301 134 W C 2.409 178.963 176.519 0.058 0.000 1.205 134 W CA 1.742 59.071 57.345 -0.026 0.000 1.285 134 W CB -0.195 29.235 29.460 -0.050 0.000 1.133 134 W HN 0.406 nan 8.180 nan 0.000 0.521 135 R N 0.420 121.027 120.500 0.177 0.000 2.080 135 R HA -0.174 4.166 4.340 0.000 0.000 0.236 135 R C 2.535 178.851 176.300 0.027 0.000 1.137 135 R CA 2.555 58.706 56.100 0.084 0.000 0.943 135 R CB -0.684 29.690 30.300 0.123 0.000 0.846 135 R HN -0.058 nan 8.270 nan 0.000 0.431 136 S N 0.243 116.014 115.700 0.119 0.000 2.353 136 S HA -0.187 4.283 4.470 0.000 0.000 0.222 136 S C 1.524 176.136 174.600 0.020 0.000 1.035 136 S CA 1.504 59.794 58.200 0.149 0.000 1.025 136 S CB -0.507 62.911 63.200 0.363 0.000 0.902 136 S HN 0.421 nan 8.310 nan 0.000 0.440 137 F N 2.293 122.076 119.950 -0.279 0.000 2.154 137 F HA -0.198 4.329 4.527 0.000 0.000 0.301 137 F C 2.348 177.817 175.800 -0.552 0.000 1.087 137 F CA 1.575 59.144 58.000 -0.719 0.000 1.274 137 F CB -0.305 38.062 39.000 -1.056 0.000 1.009 137 F HN 0.107 nan 8.300 nan 0.000 0.485 138 S N 0.006 115.467 115.700 -0.397 0.000 2.425 138 S HA -0.035 4.436 4.470 0.000 0.000 0.225 138 S C 1.559 175.993 174.600 -0.275 0.000 1.024 138 S CA 1.053 59.015 58.200 -0.397 0.000 0.951 138 S CB -0.097 62.865 63.200 -0.398 0.000 0.796 138 S HN 0.613 nan 8.310 nan 0.000 0.498 139 R N -0.366 120.017 120.500 -0.194 0.000 2.526 139 R HA 0.332 4.672 4.340 0.000 0.000 0.346 139 R C -0.379 175.868 176.300 -0.089 0.000 0.926 139 R CA -0.126 55.900 56.100 -0.123 0.000 1.147 139 R CB 0.019 30.276 30.300 -0.073 0.000 1.629 139 R HN 0.063 nan 8.270 nan 0.000 0.516 140 N N 1.465 120.113 118.700 -0.088 0.000 2.666 140 N HA 0.113 4.853 4.740 0.000 0.000 0.253 140 N C -0.110 175.381 175.510 -0.031 0.000 1.621 140 N CA -0.159 52.864 53.050 -0.044 0.000 0.785 140 N CB 1.445 39.931 38.487 -0.002 0.000 1.332 140 N HN 0.017 nan 8.380 nan 0.000 0.514 141 K N 0.606 120.947 120.400 -0.098 0.000 2.211 141 K HA 0.110 4.430 4.320 0.000 0.000 0.204 141 K C 1.537 178.144 176.600 0.012 0.000 1.047 141 K CA 1.698 57.926 56.287 -0.098 0.000 0.935 141 K CB -0.041 32.332 32.500 -0.211 0.000 0.728 141 K HN 0.394 nan 8.250 nan 0.000 0.452 142 A N 0.153 122.967 122.820 -0.011 0.000 1.968 142 A HA -0.117 4.204 4.320 0.000 0.000 0.217 142 A C 2.060 179.642 177.584 -0.003 0.000 1.169 142 A CA 1.567 53.599 52.037 -0.009 0.000 0.638 142 A CB -0.426 18.559 19.000 -0.024 0.000 0.812 142 A HN 0.533 nan 8.150 nan 0.000 0.446 143 E N -1.801 118.408 120.200 0.015 0.000 2.158 143 E HA -0.166 4.184 4.350 0.000 0.000 0.191 143 E C 1.675 178.288 176.600 0.021 0.000 0.982 143 E CA 0.871 57.273 56.400 0.003 0.000 0.823 143 E CB -0.269 29.442 29.700 0.019 0.000 0.766 143 E HN 0.698 nan 8.360 nan 0.000 0.468 144 Y N 1.818 122.112 120.300 -0.011 0.000 2.092 144 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 144 Y C 1.849 177.742 175.900 -0.012 0.000 1.126 144 Y CA 2.191 60.330 58.100 0.065 0.000 1.111 144 Y CB -0.261 38.261 38.460 0.104 0.000 0.987 144 Y HN 0.052 nan 8.280 nan 0.000 0.489 145 D N 0.356 120.818 120.400 0.104 0.000 2.133 145 D HA -0.281 4.359 4.640 0.000 0.000 0.192 145 D C 2.332 178.522 176.300 -0.185 0.000 1.001 145 D CA 2.473 56.451 54.000 -0.036 0.000 0.844 145 D CB -0.527 40.286 40.800 0.021 0.000 0.944 145 D HN 0.507 nan 8.370 nan 0.000 0.447 146 K N 1.790 122.099 120.400 -0.152 0.000 2.032 146 K HA -0.168 4.152 4.320 0.000 0.000 0.209 146 K C 2.054 178.489 176.600 -0.275 0.000 1.048 146 K CA 1.402 57.582 56.287 -0.178 0.000 0.927 146 K CB -0.686 31.735 32.500 -0.132 0.000 0.712 146 K HN 0.084 nan 8.250 nan 0.000 0.441 147 K N 0.245 120.420 120.400 -0.374 0.000 2.063 147 K HA -0.074 4.246 4.320 0.000 0.000 0.208 147 K C 2.205 178.449 176.600 -0.592 0.000 1.048 147 K CA 1.444 57.393 56.287 -0.564 0.000 0.928 147 K CB -0.599 31.337 32.500 -0.941 0.000 0.713 147 K HN 0.243 nan 8.250 nan 0.000 0.442 148 V N 1.915 121.442 119.914 -0.645 0.000 2.343 148 V HA -0.230 3.890 4.120 0.000 0.000 0.247 148 V C 2.400 178.152 176.094 -0.571 0.000 1.051 148 V CA 1.470 63.296 62.300 -0.790 0.000 1.036 148 V CB -0.391 30.835 31.823 -0.995 0.000 0.654 148 V HN 0.228 nan 8.190 nan 0.000 0.451 149 L N -1.148 119.847 121.223 -0.381 0.000 2.093 149 L HA -0.166 4.174 4.340 0.000 0.000 0.208 149 L C 2.390 179.151 176.870 -0.182 0.000 1.085 149 L CA 1.243 55.943 54.840 -0.233 0.000 0.755 149 L CB -0.471 41.490 42.059 -0.163 0.000 0.904 149 L HN 0.277 nan 8.230 nan 0.000 0.435 150 L N -0.478 120.617 121.223 -0.213 0.000 2.042 150 L HA -0.283 4.057 4.340 0.000 0.000 0.210 150 L C 2.748 179.525 176.870 -0.155 0.000 1.076 150 L CA 1.562 56.295 54.840 -0.179 0.000 0.749 150 L CB -0.267 41.667 42.059 -0.208 0.000 0.893 150 L HN 0.318 nan 8.230 nan 0.000 0.432 151 Q N -1.104 118.582 119.800 -0.191 0.000 2.119 151 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 151 Q C 2.215 178.330 176.000 0.191 0.000 0.972 151 Q CA 1.330 57.097 55.803 -0.060 0.000 0.847 151 Q CB -0.069 28.549 28.738 -0.200 0.000 0.903 151 Q HN 0.578 nan 8.270 nan 0.000 0.433 152 A N 0.960 123.850 122.820 0.117 0.000 1.902 152 A HA -0.227 4.093 4.320 0.000 0.000 0.217 152 A C 1.904 179.546 177.584 0.097 0.000 1.181 152 A CA 1.736 53.907 52.037 0.223 0.000 0.623 152 A CB -0.314 18.757 19.000 0.120 0.000 0.818 152 A HN 0.302 nan 8.150 nan 0.000 0.443 153 K N -0.754 119.653 120.400 0.011 0.000 2.062 153 K HA -0.156 4.164 4.320 0.000 0.000 0.205 153 K C 2.398 178.966 176.600 -0.055 0.000 1.051 153 K CA 1.339 57.612 56.287 -0.024 0.000 0.941 153 K CB -0.190 32.280 32.500 -0.050 0.000 0.719 153 K HN 0.681 nan 8.250 nan 0.000 0.440 154 Q N 0.248 119.986 119.800 -0.104 0.000 2.077 154 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 154 Q C 0.435 176.231 176.000 -0.340 0.000 0.989 154 Q CA 1.670 57.318 55.803 -0.258 0.000 0.853 154 Q CB 0.034 28.549 28.738 -0.372 0.000 0.907 154 Q HN 0.391 nan 8.270 nan 0.000 0.418 155 Y N 0.852 121.186 120.300 0.056 0.000 2.811 155 Y HA 0.316 4.866 4.550 0.000 0.000 0.330 155 Y C 0.240 176.090 175.900 -0.084 0.000 1.081 155 Y CA -0.497 57.607 58.100 0.007 0.000 1.408 155 Y CB 0.326 38.801 38.460 0.024 0.000 1.235 155 Y HN -0.074 nan 8.280 nan 0.000 0.529 156 S N 1.428 117.148 115.700 0.034 0.000 2.558 156 S HA 0.004 4.474 4.470 0.000 0.000 0.287 156 S C 0.654 175.263 174.600 0.014 0.000 1.321 156 S CA -0.409 57.797 58.200 0.010 0.000 1.048 156 S CB 0.321 63.520 63.200 -0.000 0.000 0.844 156 S HN 0.476 nan 8.310 nan 0.000 0.512 157 K N 0.000 120.403 120.400 0.005 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.292 56.287 0.008 0.000 0.838 157 K CB 0.000 32.505 32.500 0.008 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543