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 3gxg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXNIESIEN LQGIRALQQQ APQLLSSGLP DATA SEQUENCE NEQQFSLLKQ AGVDVVINLX PDSSKDAHPD EGKLVTQAGX DYVYIPVDWQ DATA SEQUENCE NPKVEDVEAF FAAXDQHKGK DVLVHCLANY RASAFAYLYQ LKQGQNPNXA DATA SEQUENCE QTXTPWNDEL AIYPKWQALL TEVSAKYGH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 24 I N 1.615 122.180 120.570 -0.009 0.000 2.710 24 I HA 0.008 4.178 4.170 0.001 0.000 0.286 24 I C 0.580 176.690 176.117 -0.011 0.000 1.181 24 I CA 0.953 62.247 61.300 -0.010 0.000 1.430 24 I CB -0.500 37.495 38.000 -0.010 0.000 1.367 24 I HN 0.354 nan 8.210 nan 0.000 0.577 25 E N 3.839 124.032 120.200 -0.012 0.000 2.222 25 E HA 0.323 4.673 4.350 0.001 0.000 0.267 25 E C -0.353 176.237 176.600 -0.016 0.000 0.884 25 E CA -0.623 55.769 56.400 -0.014 0.000 0.764 25 E CB 1.398 31.090 29.700 -0.013 0.000 1.169 25 E HN 0.521 nan 8.360 nan 0.000 0.413 26 S N 1.590 117.280 115.700 -0.018 0.000 3.484 26 S HA -0.210 4.261 4.470 0.001 0.000 0.384 26 S C 0.736 175.322 174.600 -0.022 0.000 0.932 26 S CA 0.233 58.421 58.200 -0.021 0.000 1.293 26 S CB -1.234 61.952 63.200 -0.023 0.000 0.919 26 S HN 0.692 nan 8.310 nan 0.000 0.540 27 I N 1.499 122.057 120.570 -0.020 0.000 2.530 27 I HA -0.253 3.917 4.170 0.001 0.000 0.257 27 I C 2.486 178.589 176.117 -0.024 0.000 1.179 27 I CA 1.919 63.207 61.300 -0.020 0.000 1.440 27 I CB -0.074 37.915 38.000 -0.017 0.000 1.087 27 I HN 0.698 nan 8.210 nan 0.000 0.440 28 E N 0.517 120.701 120.200 -0.027 0.000 2.219 28 E HA -0.289 4.061 4.350 0.001 0.000 0.198 28 E C 1.195 177.774 176.600 -0.035 0.000 0.998 28 E CA 1.351 57.731 56.400 -0.032 0.000 0.818 28 E CB -0.867 28.811 29.700 -0.037 0.000 0.741 28 E HN 0.551 nan 8.360 nan 0.000 0.477 29 N N 0.753 119.433 118.700 -0.033 0.000 2.520 29 N HA -0.025 4.716 4.740 0.001 0.000 0.185 29 N C 1.613 177.104 175.510 -0.031 0.000 1.068 29 N CA 0.638 53.667 53.050 -0.034 0.000 0.911 29 N CB -0.033 38.436 38.487 -0.029 0.000 0.961 29 N HN 0.338 nan 8.380 nan 0.000 0.446 30 L N -0.003 121.203 121.223 -0.028 0.000 2.607 30 L HA 0.149 4.489 4.340 0.001 0.000 0.228 30 L C 0.817 177.671 176.870 -0.026 0.000 1.123 30 L CA 0.269 55.094 54.840 -0.025 0.000 0.890 30 L CB 0.149 42.196 42.059 -0.020 0.000 1.103 30 L HN -0.019 nan 8.230 nan 0.000 0.468 31 Q N 0.107 119.888 119.800 -0.031 0.000 2.155 31 Q HA 0.329 4.669 4.340 0.001 0.000 0.220 31 Q C 0.846 176.824 176.000 -0.038 0.000 0.819 31 Q CA 0.240 56.024 55.803 -0.031 0.000 1.032 31 Q CB 1.335 30.055 28.738 -0.030 0.000 1.151 31 Q HN 0.424 nan 8.270 nan 0.000 0.487 32 G N 1.517 110.291 108.800 -0.043 0.000 2.527 32 G HA2 -0.272 3.688 3.960 0.001 0.000 0.227 32 G HA3 -0.272 3.688 3.960 0.001 0.000 0.227 32 G C -0.295 174.564 174.900 -0.069 0.000 1.291 32 G CA -0.835 44.233 45.100 -0.053 0.000 0.904 32 G HN 0.241 nan 8.290 nan 0.000 0.577 33 I N 1.603 122.125 120.570 -0.080 0.000 2.598 33 I HA 0.144 4.315 4.170 0.001 0.000 0.284 33 I C 1.547 177.612 176.117 -0.087 0.000 1.140 33 I CA -0.126 61.111 61.300 -0.105 0.000 1.420 33 I CB 0.625 38.552 38.000 -0.120 0.000 1.387 33 I HN 0.591 nan 8.210 nan 0.000 0.553 34 R N 6.316 126.759 120.500 -0.096 0.000 2.504 34 R HA 0.100 4.441 4.340 0.001 0.000 0.291 34 R C 0.864 177.116 176.300 -0.079 0.000 0.974 34 R CA 0.806 56.855 56.100 -0.084 0.000 1.077 34 R CB 0.205 30.451 30.300 -0.090 0.000 0.926 34 R HN 0.938 nan 8.270 nan 0.000 0.407 35 A N 3.471 126.246 122.820 -0.076 0.000 2.832 35 A HA -0.212 4.108 4.320 0.001 0.000 0.280 35 A C 0.071 177.619 177.584 -0.060 0.000 1.464 35 A CA 0.767 52.754 52.037 -0.083 0.000 0.804 35 A CB -1.757 17.172 19.000 -0.118 0.000 1.020 35 A HN 0.686 nan 8.150 nan 0.000 0.563 36 L N -0.132 121.063 121.223 -0.047 0.000 2.455 36 L HA 0.512 4.853 4.340 0.001 0.000 0.272 36 L C 0.340 177.203 176.870 -0.011 0.000 1.174 36 L CA 1.426 56.250 54.840 -0.026 0.000 0.869 36 L CB 0.772 42.813 42.059 -0.030 0.000 1.130 36 L HN 0.510 nan 8.230 nan 0.000 0.474 37 Q N 4.031 123.837 119.800 0.010 0.000 2.275 37 Q HA 0.237 4.578 4.340 0.001 0.000 0.258 37 Q C -1.260 174.768 176.000 0.047 0.000 0.960 37 Q CA -0.588 55.230 55.803 0.025 0.000 0.801 37 Q CB 1.323 30.078 28.738 0.027 0.000 1.302 37 Q HN 0.761 nan 8.270 nan 0.000 0.433 38 Q N 2.153 121.980 119.800 0.045 0.000 2.337 38 Q HA 0.029 4.370 4.340 0.001 0.000 0.270 38 Q C 0.120 176.164 176.000 0.074 0.000 1.002 38 Q CA 0.533 56.371 55.803 0.058 0.000 0.888 38 Q CB 0.840 29.606 28.738 0.047 0.000 1.222 38 Q HN 0.655 nan 8.270 nan 0.000 0.400 39 Q N 1.453 121.309 119.800 0.094 0.000 2.353 39 Q HA 0.351 4.692 4.340 0.001 0.000 0.240 39 Q C -0.586 175.478 176.000 0.107 0.000 0.868 39 Q CA 0.635 56.507 55.803 0.115 0.000 0.944 39 Q CB 1.556 30.388 28.738 0.157 0.000 1.104 39 Q HN 0.620 nan 8.270 nan 0.000 0.531 40 A N 0.117 122.995 122.820 0.096 0.000 2.540 40 A HA 0.499 4.820 4.320 0.001 0.000 0.291 40 A C -2.400 175.225 177.584 0.069 0.000 1.083 40 A CA -0.868 51.219 52.037 0.083 0.000 0.650 40 A CB 0.332 19.394 19.000 0.102 0.000 1.292 40 A HN -0.214 nan 8.150 nan 0.000 0.435 41 P HA -0.105 nan 4.420 nan 0.000 0.218 41 P C 0.665 177.996 177.300 0.052 0.000 1.148 41 P CA 1.476 64.604 63.100 0.048 0.000 0.822 41 P CB 0.284 32.007 31.700 0.039 0.000 0.784 42 Q N -1.627 118.210 119.800 0.062 0.000 2.172 42 Q HA 0.272 4.613 4.340 0.001 0.000 0.217 42 Q C -0.491 175.552 176.000 0.072 0.000 0.832 42 Q CA -0.283 55.557 55.803 0.062 0.000 1.010 42 Q CB 0.567 29.340 28.738 0.058 0.000 1.133 42 Q HN 0.127 nan 8.270 nan 0.000 0.489 43 L N 1.002 122.276 121.223 0.085 0.000 2.441 43 L HA 0.449 4.789 4.340 0.001 0.000 0.270 43 L C -1.617 175.315 176.870 0.104 0.000 0.973 43 L CA -0.452 54.450 54.840 0.103 0.000 0.842 43 L CB 1.408 43.550 42.059 0.139 0.000 1.239 43 L HN -0.022 nan 8.230 nan 0.000 0.406 44 L N 3.573 124.857 121.223 0.102 0.000 2.331 44 L HA 0.762 5.102 4.340 0.001 0.000 0.275 44 L C -0.007 176.933 176.870 0.116 0.000 1.022 44 L CA -0.582 54.315 54.840 0.094 0.000 0.812 44 L CB 2.087 44.191 42.059 0.076 0.000 1.257 44 L HN 0.765 nan 8.230 nan 0.000 0.435 45 S N 0.739 116.500 115.700 0.103 0.000 2.536 45 S HA 0.904 5.374 4.470 0.001 0.000 0.298 45 S C -0.573 174.068 174.600 0.068 0.000 1.083 45 S CA -0.554 57.708 58.200 0.103 0.000 0.995 45 S CB 2.090 65.357 63.200 0.111 0.000 1.058 45 S HN 0.736 nan 8.310 nan 0.000 0.488 46 S N 1.115 116.859 115.700 0.072 0.000 2.636 46 S HA 0.815 5.286 4.470 0.001 0.000 0.268 46 S C 0.242 174.865 174.600 0.038 0.000 1.159 46 S CA -0.559 57.658 58.200 0.027 0.000 0.815 46 S CB 0.552 63.751 63.200 -0.003 0.000 1.130 46 S HN 1.358 nan 8.310 nan 0.000 0.471 47 G N -0.205 108.583 108.800 -0.020 0.000 2.489 47 G HA2 0.471 4.431 3.960 0.001 0.000 0.271 47 G HA3 0.471 4.431 3.960 0.001 0.000 0.271 47 G C -0.508 174.368 174.900 -0.040 0.000 1.427 47 G CA -0.684 44.406 45.100 -0.016 0.000 1.057 47 G HN 0.953 nan 8.290 nan 0.000 0.532 48 L N 1.792 122.978 121.223 -0.061 0.000 2.385 48 L HA 0.370 4.710 4.340 0.001 0.000 0.281 48 L C -1.932 174.793 176.870 -0.242 0.000 1.106 48 L CA -1.745 53.015 54.840 -0.134 0.000 0.856 48 L CB 0.430 42.444 42.059 -0.075 0.000 1.186 48 L HN 0.112 nan 8.230 nan 0.000 0.453 49 P HA 0.216 nan 4.420 nan 0.000 0.275 49 P C -1.134 175.943 177.300 -0.371 0.000 1.227 49 P CA -0.331 62.432 63.100 -0.562 0.000 0.781 49 P CB 0.481 31.527 31.700 -1.090 0.000 0.906 50 N N 0.558 119.113 118.700 -0.243 0.000 2.364 50 N HA 0.026 4.767 4.740 0.001 0.000 0.264 50 N C 1.079 176.516 175.510 -0.121 0.000 1.263 50 N CA -0.359 52.679 53.050 -0.020 0.000 0.959 50 N CB 0.003 38.489 38.487 -0.001 0.000 1.204 50 N HN 0.475 nan 8.380 nan 0.000 0.550 51 E N -0.872 119.337 120.200 0.015 0.000 2.058 51 E HA -0.390 3.961 4.350 0.001 0.000 0.194 51 E C 1.558 178.192 176.600 0.057 0.000 0.997 51 E CA 1.510 57.958 56.400 0.078 0.000 0.801 51 E CB -0.084 29.623 29.700 0.013 0.000 0.746 51 E HN 0.706 nan 8.360 nan 0.000 0.450 52 Q N 0.706 120.502 119.800 -0.006 0.000 2.135 52 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 52 Q C 1.932 177.906 176.000 -0.043 0.000 0.981 52 Q CA 2.160 57.953 55.803 -0.015 0.000 0.856 52 Q CB -0.160 28.564 28.738 -0.024 0.000 0.902 52 Q HN 0.404 nan 8.270 nan 0.000 0.425 53 Q N -1.086 118.635 119.800 -0.132 0.000 2.291 53 Q HA -0.074 4.266 4.340 0.001 0.000 0.205 53 Q C 1.497 177.375 176.000 -0.203 0.000 0.970 53 Q CA 1.020 56.705 55.803 -0.198 0.000 0.876 53 Q CB -0.045 28.519 28.738 -0.290 0.000 0.935 53 Q HN 0.399 nan 8.270 nan 0.000 0.455 54 F N 0.055 119.972 119.950 -0.056 0.000 2.186 54 F HA -0.158 4.370 4.527 0.002 0.000 0.299 54 F C 2.428 178.207 175.800 -0.034 0.000 1.090 54 F CA 0.986 58.955 58.000 -0.051 0.000 1.307 54 F CB -0.381 38.571 39.000 -0.080 0.000 1.019 54 F HN -0.068 nan 8.300 nan 0.000 0.489 55 S N 0.384 116.159 115.700 0.126 0.000 2.368 55 S HA -0.142 4.329 4.470 0.001 0.000 0.225 55 S C 2.201 176.824 174.600 0.038 0.000 1.030 55 S CA 1.047 59.286 58.200 0.065 0.000 0.999 55 S CB -0.555 62.667 63.200 0.037 0.000 0.844 55 S HN 0.274 nan 8.310 nan 0.000 0.459 56 L N 0.972 122.202 121.223 0.012 0.000 2.046 56 L HA -0.129 4.211 4.340 0.001 0.000 0.208 56 L C 2.259 179.134 176.870 0.009 0.000 1.077 56 L CA 1.018 55.856 54.840 -0.002 0.000 0.747 56 L CB -0.685 41.357 42.059 -0.028 0.000 0.896 56 L HN 0.281 nan 8.230 nan 0.000 0.432 57 L N -0.078 121.155 121.223 0.016 0.000 2.012 57 L HA -0.245 4.095 4.340 0.001 0.000 0.210 57 L C 2.734 179.639 176.870 0.058 0.000 1.073 57 L CA 1.283 56.147 54.840 0.040 0.000 0.748 57 L CB -0.464 41.639 42.059 0.073 0.000 0.891 57 L HN 0.187 nan 8.230 nan 0.000 0.431 58 K N 0.443 120.885 120.400 0.071 0.000 2.044 58 K HA -0.239 4.082 4.320 0.001 0.000 0.210 58 K C 2.070 178.693 176.600 0.040 0.000 1.049 58 K CA 1.706 58.027 56.287 0.058 0.000 0.927 58 K CB -0.214 32.319 32.500 0.055 0.000 0.713 58 K HN 0.302 nan 8.250 nan 0.000 0.443 59 Q N -0.885 118.934 119.800 0.031 0.000 2.226 59 Q HA -0.004 4.336 4.340 0.001 0.000 0.204 59 Q C 1.713 177.726 176.000 0.021 0.000 0.975 59 Q CA 1.283 57.099 55.803 0.022 0.000 0.866 59 Q CB -0.078 28.669 28.738 0.015 0.000 0.915 59 Q HN 0.444 nan 8.270 nan 0.000 0.440 60 A N -0.239 122.595 122.820 0.023 0.000 2.238 60 A HA 0.323 4.644 4.320 0.001 0.000 0.208 60 A C 1.454 179.055 177.584 0.029 0.000 1.177 60 A CA 0.782 52.832 52.037 0.022 0.000 0.804 60 A CB -0.124 18.887 19.000 0.019 0.000 0.823 60 A HN 0.440 nan 8.150 nan 0.000 0.482 61 G N -1.847 106.973 108.800 0.033 0.000 2.179 61 G HA2 -0.171 3.789 3.960 0.001 0.000 0.220 61 G HA3 -0.171 3.789 3.960 0.001 0.000 0.220 61 G C 0.142 175.068 174.900 0.044 0.000 0.990 61 G CA -0.064 45.058 45.100 0.036 0.000 0.646 61 G HN 0.677 nan 8.290 nan 0.000 0.517 62 V N 1.677 121.622 119.914 0.052 0.000 2.529 62 V HA 0.233 4.354 4.120 0.001 0.000 0.292 62 V C 1.075 177.207 176.094 0.063 0.000 1.028 62 V CA 0.858 63.196 62.300 0.063 0.000 1.074 62 V CB 1.332 33.203 31.823 0.080 0.000 0.958 62 V HN 0.310 nan 8.190 nan 0.000 0.481 63 D N 2.656 123.090 120.400 0.057 0.000 2.324 63 D HA 0.139 4.780 4.640 0.001 0.000 0.212 63 D C 0.208 176.534 176.300 0.043 0.000 0.984 63 D CA 0.822 54.855 54.000 0.055 0.000 0.885 63 D CB 1.418 42.255 40.800 0.061 0.000 0.996 63 D HN 0.362 nan 8.370 nan 0.000 0.505 64 V N 1.025 120.951 119.914 0.021 0.000 2.808 64 V HA 0.353 4.474 4.120 0.001 0.000 0.308 64 V C -1.477 174.636 176.094 0.033 0.000 1.099 64 V CA -0.668 61.612 62.300 -0.034 0.000 0.920 64 V CB 2.495 34.157 31.823 -0.267 0.000 1.014 64 V HN -0.245 nan 8.190 nan 0.000 0.425 65 V N 7.719 127.689 119.914 0.093 0.000 2.384 65 V HA 0.546 4.666 4.120 0.001 0.000 0.287 65 V C -0.149 176.018 176.094 0.122 0.000 1.020 65 V CA -0.374 62.053 62.300 0.211 0.000 0.850 65 V CB 1.532 33.580 31.823 0.375 0.000 0.987 65 V HN 0.696 nan 8.190 nan 0.000 0.436 66 I N 4.626 125.262 120.570 0.110 0.000 2.330 66 I HA 0.383 4.554 4.170 0.001 0.000 0.289 66 I C -0.203 175.888 176.117 -0.044 0.000 1.001 66 I CA -0.358 60.956 61.300 0.023 0.000 1.193 66 I CB 1.466 39.555 38.000 0.148 0.000 1.345 66 I HN 0.535 nan 8.210 nan 0.000 0.461 67 N N 8.096 126.711 118.700 -0.141 0.000 2.444 67 N HA 0.492 5.232 4.740 0.001 0.000 0.262 67 N C -0.929 174.467 175.510 -0.190 0.000 0.974 67 N CA -0.269 52.618 53.050 -0.272 0.000 0.933 67 N CB 0.916 39.459 38.487 0.093 0.000 1.137 67 N HN 0.478 nan 8.380 nan 0.000 0.498 71 D N -0.158 120.422 120.400 0.299 0.000 2.265 71 D HA -0.129 4.512 4.640 0.001 0.000 0.208 71 D C 1.467 177.818 176.300 0.086 0.000 0.977 71 D CA 1.812 55.887 54.000 0.125 0.000 0.871 71 D CB -0.039 40.773 40.800 0.019 0.000 0.925 71 D HN 0.454 nan 8.370 nan 0.000 0.485 72 S N -0.590 115.170 115.700 0.100 0.000 2.515 72 S HA -0.042 4.429 4.470 0.001 0.000 0.231 72 S C 1.176 175.803 174.600 0.046 0.000 0.987 72 S CA -0.108 58.131 58.200 0.065 0.000 0.936 72 S CB -0.061 63.180 63.200 0.068 0.000 0.766 72 S HN 0.075 nan 8.310 nan 0.000 0.528 73 S N 2.375 118.103 115.700 0.048 0.000 2.558 73 S HA 0.068 4.539 4.470 0.001 0.000 0.288 73 S C 1.417 176.016 174.600 -0.001 0.000 1.318 73 S CA -0.302 57.909 58.200 0.018 0.000 1.056 73 S CB 0.562 63.768 63.200 0.010 0.000 0.853 73 S HN 0.633 nan 8.310 nan 0.000 0.505 74 K N 2.963 123.353 120.400 -0.016 0.000 2.209 74 K HA -0.111 4.210 4.320 0.001 0.000 0.204 74 K C 0.536 177.111 176.600 -0.041 0.000 1.048 74 K CA 1.611 57.884 56.287 -0.024 0.000 0.940 74 K CB -0.223 32.261 32.500 -0.027 0.000 0.729 74 K HN 0.613 nan 8.250 nan 0.000 0.451 75 D N 1.399 121.765 120.400 -0.057 0.000 2.348 75 D HA 0.067 4.708 4.640 0.001 0.000 0.211 75 D C 0.403 176.627 176.300 -0.126 0.000 0.998 75 D CA 0.265 54.212 54.000 -0.090 0.000 0.873 75 D CB 0.286 41.027 40.800 -0.098 0.000 0.925 75 D HN 0.348 nan 8.370 nan 0.000 0.524 76 A N 1.574 124.350 122.820 -0.074 0.000 2.483 76 A HA 0.024 4.344 4.320 0.001 0.000 0.238 76 A C 0.340 177.871 177.584 -0.089 0.000 1.070 76 A CA -0.067 51.933 52.037 -0.061 0.000 0.770 76 A CB 0.127 19.144 19.000 0.027 0.000 1.008 76 A HN 0.151 nan 8.150 nan 0.000 0.497 77 H N 2.182 121.287 119.070 0.059 0.000 2.790 77 H HA 0.074 4.630 4.556 0.001 0.000 0.358 77 H C -1.345 173.979 175.328 -0.006 0.000 1.103 77 H CA -1.049 55.018 56.048 0.030 0.000 1.426 77 H CB 0.227 30.016 29.762 0.044 0.000 1.424 77 H HN 0.442 nan 8.280 nan 0.000 0.599 78 P HA -0.091 nan 4.420 nan 0.000 0.218 78 P C 0.285 177.579 177.300 -0.011 0.000 1.149 78 P CA 1.441 64.560 63.100 0.033 0.000 0.817 78 P CB 0.501 32.213 31.700 0.020 0.000 0.785 79 D N -1.307 119.073 120.400 -0.033 0.000 2.668 79 D HA 0.013 4.653 4.640 0.001 0.000 0.247 79 D C 0.630 176.794 176.300 -0.227 0.000 1.268 79 D CA -0.216 53.709 54.000 -0.126 0.000 0.842 79 D CB 0.072 40.798 40.800 -0.123 0.000 1.399 79 D HN -0.057 nan 8.370 nan 0.000 0.530 80 E N 1.180 121.243 120.200 -0.229 0.000 2.110 80 E HA -0.118 4.233 4.350 0.001 0.000 0.193 80 E C 1.780 177.866 176.600 -0.857 0.000 0.988 80 E CA 1.454 57.615 56.400 -0.398 0.000 0.804 80 E CB 0.048 29.704 29.700 -0.073 0.000 0.745 80 E HN 0.511 nan 8.360 nan 0.000 0.458 81 G N 1.416 109.564 108.800 -1.088 0.000 2.440 81 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 81 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 81 G C 1.565 176.097 174.900 -0.613 0.000 1.154 81 G CA 1.047 45.383 45.100 -1.274 0.000 0.767 81 G HN 0.254 nan 8.290 nan 0.000 0.552 82 K N 0.018 120.167 120.400 -0.419 0.000 2.057 82 K HA 0.039 4.360 4.320 0.001 0.000 0.207 82 K C 2.529 178.940 176.600 -0.315 0.000 1.049 82 K CA 0.869 56.988 56.287 -0.280 0.000 0.931 82 K CB -0.283 32.097 32.500 -0.200 0.000 0.714 82 K HN 0.345 nan 8.250 nan 0.000 0.440 83 L N 0.462 121.433 121.223 -0.421 0.000 2.042 83 L HA -0.197 4.143 4.340 0.001 0.000 0.210 83 L C 2.397 178.951 176.870 -0.526 0.000 1.076 83 L CA 0.983 55.550 54.840 -0.455 0.000 0.749 83 L CB -0.478 41.227 42.059 -0.590 0.000 0.893 83 L HN 0.053 nan 8.230 nan 0.000 0.432 84 V N -0.118 119.377 119.914 -0.699 0.000 2.307 84 V HA -0.256 3.864 4.120 0.001 0.000 0.245 84 V C 2.762 178.720 176.094 -0.226 0.000 1.045 84 V CA 2.346 64.341 62.300 -0.509 0.000 1.024 84 V CB -0.931 30.632 31.823 -0.433 0.000 0.651 84 V HN 0.678 nan 8.190 nan 0.000 0.449 85 T N -1.924 112.504 114.554 -0.209 0.000 2.821 85 T HA -0.247 4.104 4.350 0.001 0.000 0.267 85 T C 1.792 176.440 174.700 -0.086 0.000 1.046 85 T CA 1.422 63.461 62.100 -0.102 0.000 1.139 85 T CB -0.411 68.408 68.868 -0.083 0.000 0.871 85 T HN 0.497 nan 8.240 nan 0.000 0.454 86 Q N 1.057 120.787 119.800 -0.117 0.000 2.226 86 Q HA 0.097 4.437 4.340 0.001 0.000 0.204 86 Q C 2.462 178.429 176.000 -0.056 0.000 0.975 86 Q CA 1.312 57.066 55.803 -0.082 0.000 0.866 86 Q CB -0.359 28.323 28.738 -0.093 0.000 0.915 86 Q HN 0.754 nan 8.270 nan 0.000 0.440 87 A N 0.301 123.084 122.820 -0.062 0.000 2.238 87 A HA 0.369 4.690 4.320 0.001 0.000 0.208 87 A C 0.920 178.506 177.584 0.003 0.000 1.177 87 A CA 0.768 52.798 52.037 -0.013 0.000 0.804 87 A CB -0.292 18.721 19.000 0.022 0.000 0.823 87 A HN 0.391 nan 8.150 nan 0.000 0.482 91 Y N 1.026 121.320 120.300 -0.010 0.000 2.364 91 Y HA 0.612 5.162 4.550 0.001 0.000 0.340 91 Y C -1.318 174.606 175.900 0.040 0.000 0.975 91 Y CA -0.469 57.630 58.100 -0.000 0.000 1.089 91 Y CB 1.403 39.849 38.460 -0.024 0.000 1.192 91 Y HN 0.173 nan 8.280 nan 0.000 0.454 92 V N 7.223 126.851 119.914 -0.477 0.000 2.531 92 V HA 0.252 4.372 4.120 0.001 0.000 0.301 92 V C -1.569 174.205 176.094 -0.532 0.000 1.034 92 V CA -0.981 61.105 62.300 -0.356 0.000 0.865 92 V CB 1.453 33.194 31.823 -0.135 0.000 0.995 92 V HN 0.643 nan 8.190 nan 0.000 0.424 93 Y N 6.099 126.092 120.300 -0.511 0.000 2.334 93 Y HA 0.702 5.252 4.550 0.001 0.000 0.336 93 Y C -0.429 175.399 175.900 -0.120 0.000 0.960 93 Y CA -1.435 56.456 58.100 -0.349 0.000 1.164 93 Y CB 1.358 39.701 38.460 -0.195 0.000 1.155 93 Y HN 0.575 nan 8.280 nan 0.000 0.478 94 I N 9.892 130.232 120.570 -0.385 0.000 2.595 94 I HA 0.287 4.457 4.170 0.001 0.000 0.275 94 I C -2.547 173.323 176.117 -0.413 0.000 1.092 94 I CA -1.947 59.159 61.300 -0.323 0.000 1.145 94 I CB 1.340 39.308 38.000 -0.053 0.000 1.276 94 I HN 0.431 nan 8.210 nan 0.000 0.497 95 P HA 0.134 nan 4.420 nan 0.000 0.276 95 P C -0.377 176.824 177.300 -0.166 0.000 1.253 95 P CA -0.032 62.820 63.100 -0.413 0.000 0.766 95 P CB 1.489 32.936 31.700 -0.422 0.000 0.845 96 V N 4.227 124.086 119.914 -0.093 0.000 2.370 96 V HA 0.151 4.272 4.120 0.001 0.000 0.283 96 V C 0.550 176.700 176.094 0.093 0.000 1.023 96 V CA -0.437 61.865 62.300 0.003 0.000 0.857 96 V CB 1.331 33.135 31.823 -0.032 0.000 0.985 96 V HN 0.479 nan 8.190 nan 0.000 0.443 97 D N 4.041 124.498 120.400 0.095 0.000 2.339 97 D HA -0.030 4.610 4.640 0.001 0.000 0.256 97 D C 0.811 177.260 176.300 0.248 0.000 1.214 97 D CA -0.227 53.857 54.000 0.140 0.000 0.877 97 D CB 0.774 41.617 40.800 0.071 0.000 1.111 97 D HN 0.733 nan 8.370 nan 0.000 0.478 98 W N 3.997 125.385 121.300 0.146 0.000 2.350 98 W HA -0.174 4.486 4.660 0.001 0.000 0.289 98 W C 0.657 177.369 176.519 0.322 0.000 1.215 98 W CA 0.749 58.259 57.345 0.274 0.000 1.236 98 W CB 0.323 29.812 29.460 0.049 0.000 1.130 98 W HN 0.553 nan 8.180 nan 0.000 0.541 99 Q N -0.360 119.528 119.800 0.146 0.000 2.360 99 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 99 Q C -0.109 175.865 176.000 -0.044 0.000 0.915 99 Q CA 0.292 56.109 55.803 0.024 0.000 0.943 99 Q CB 0.015 28.824 28.738 0.118 0.000 1.064 99 Q HN 0.028 nan 8.270 nan 0.000 0.511 100 N N 0.637 119.296 118.700 -0.068 0.000 2.732 100 N HA 0.110 4.851 4.740 0.001 0.000 0.230 100 N C -2.963 172.447 175.510 -0.166 0.000 1.487 100 N CA -1.345 51.634 53.050 -0.118 0.000 0.765 100 N CB 0.904 39.358 38.487 -0.054 0.000 1.384 100 N HN -0.138 nan 8.380 nan 0.000 0.530 101 P HA 0.202 nan 4.420 nan 0.000 0.271 101 P C -0.891 176.239 177.300 -0.283 0.000 1.218 101 P CA 0.088 62.952 63.100 -0.393 0.000 0.780 101 P CB 1.251 32.319 31.700 -1.054 0.000 0.901 102 K N 1.079 121.379 120.400 -0.165 0.000 2.371 102 K HA 0.285 4.605 4.320 0.001 0.000 0.251 102 K C 1.168 177.687 176.600 -0.134 0.000 0.934 102 K CA -0.963 55.244 56.287 -0.133 0.000 0.798 102 K CB 2.023 34.474 32.500 -0.082 0.000 1.204 102 K HN -0.063 nan 8.250 nan 0.000 0.427 103 V N 2.006 121.833 119.914 -0.145 0.000 2.380 103 V HA -0.316 3.804 4.120 0.001 0.000 0.251 103 V C 2.193 178.194 176.094 -0.155 0.000 1.063 103 V CA 2.409 64.612 62.300 -0.162 0.000 1.055 103 V CB -0.831 30.914 31.823 -0.130 0.000 0.657 103 V HN 0.918 nan 8.190 nan 0.000 0.455 104 E N -0.026 120.114 120.200 -0.100 0.000 2.204 104 E HA -0.256 4.094 4.350 0.001 0.000 0.195 104 E C 1.505 178.073 176.600 -0.053 0.000 0.990 104 E CA 1.569 57.926 56.400 -0.072 0.000 0.821 104 E CB -0.364 29.309 29.700 -0.044 0.000 0.750 104 E HN 0.581 nan 8.360 nan 0.000 0.477 105 D N 1.196 121.580 120.400 -0.027 0.000 2.117 105 D HA -0.113 4.527 4.640 0.001 0.000 0.198 105 D C 2.229 178.559 176.300 0.051 0.000 0.982 105 D CA 1.257 55.311 54.000 0.089 0.000 0.828 105 D CB -0.185 40.757 40.800 0.237 0.000 0.967 105 D HN 0.150 nan 8.370 nan 0.000 0.464 106 V N 1.125 120.865 119.914 -0.289 0.000 2.358 106 V HA -0.202 3.918 4.120 0.001 0.000 0.246 106 V C 2.442 178.128 176.094 -0.680 0.000 1.047 106 V CA 1.550 63.400 62.300 -0.750 0.000 1.035 106 V CB -0.410 30.876 31.823 -0.895 0.000 0.658 106 V HN 0.072 nan 8.190 nan 0.000 0.452 107 E N 0.957 120.905 120.200 -0.421 0.000 2.110 107 E HA -0.150 4.200 4.350 0.001 0.000 0.193 107 E C 2.110 178.686 176.600 -0.040 0.000 0.988 107 E CA 1.582 57.841 56.400 -0.234 0.000 0.804 107 E CB -0.475 29.170 29.700 -0.092 0.000 0.745 107 E HN 0.505 nan 8.360 nan 0.000 0.458 108 A N -0.048 122.774 122.820 0.003 0.000 1.902 108 A HA -0.132 4.188 4.320 0.001 0.000 0.217 108 A C 2.185 179.866 177.584 0.162 0.000 1.181 108 A CA 1.396 53.481 52.037 0.079 0.000 0.623 108 A CB -0.961 18.083 19.000 0.074 0.000 0.818 108 A HN 0.437 nan 8.150 nan 0.000 0.443 109 F N 0.016 120.001 119.950 0.058 0.000 2.102 109 F HA -0.146 4.382 4.527 0.001 0.000 0.298 109 F C 1.899 177.847 175.800 0.247 0.000 1.105 109 F CA 1.297 59.389 58.000 0.153 0.000 1.239 109 F CB -0.465 38.694 39.000 0.264 0.000 0.991 109 F HN 0.222 nan 8.300 nan 0.000 0.474 110 F N 0.779 120.689 119.950 -0.067 0.000 2.134 110 F HA -0.103 4.425 4.527 0.001 0.000 0.299 110 F C 2.696 178.432 175.800 -0.107 0.000 1.097 110 F CA 0.811 58.741 58.000 -0.118 0.000 1.264 110 F CB -1.894 37.127 39.000 0.035 0.000 1.001 110 F HN 0.105 nan 8.300 nan 0.000 0.479 111 A N 0.076 122.991 122.820 0.157 0.000 1.902 111 A HA 0.109 4.430 4.320 0.001 0.000 0.217 111 A C 1.869 179.475 177.584 0.037 0.000 1.181 111 A CA 1.133 53.218 52.037 0.081 0.000 0.623 111 A CB -1.243 17.801 19.000 0.073 0.000 0.818 111 A HN 0.248 nan 8.150 nan 0.000 0.443 115 Q N 0.198 119.955 119.800 -0.072 0.000 2.451 115 Q HA 0.050 4.391 4.340 0.001 0.000 0.206 115 Q C 0.111 175.792 176.000 -0.532 0.000 0.947 115 Q CA 0.948 56.601 55.803 -0.250 0.000 0.937 115 Q CB 0.023 28.602 28.738 -0.266 0.000 1.025 115 Q HN 0.502 nan 8.270 nan 0.000 0.511 116 H N -0.917 118.133 119.070 -0.034 0.000 2.562 116 H HA 0.252 4.809 4.556 0.001 0.000 0.249 116 H C -0.544 174.771 175.328 -0.022 0.000 1.195 116 H CA -0.344 55.690 56.048 -0.025 0.000 0.938 116 H CB 0.414 30.158 29.762 -0.030 0.000 1.891 116 H HN -0.112 nan 8.280 nan 0.000 0.595 117 K N 0.337 120.752 120.400 0.024 0.000 2.436 117 K HA 0.196 4.516 4.320 0.001 0.000 0.275 117 K C 1.088 177.710 176.600 0.035 0.000 0.999 117 K CA 0.925 57.229 56.287 0.029 0.000 0.980 117 K CB 0.538 33.042 32.500 0.008 0.000 0.919 117 K HN 0.634 nan 8.250 nan 0.000 0.484 118 G N 1.690 110.514 108.800 0.041 0.000 2.189 118 G HA2 -0.252 3.708 3.960 0.001 0.000 0.267 118 G HA3 -0.252 3.708 3.960 0.001 0.000 0.267 118 G C -0.105 174.823 174.900 0.047 0.000 0.975 118 G CA 0.346 45.469 45.100 0.038 0.000 0.644 118 G HN 0.420 nan 8.290 nan 0.000 0.537 119 K N 0.967 121.405 120.400 0.063 0.000 2.123 119 K HA 0.442 4.763 4.320 0.001 0.000 0.248 119 K C -0.317 176.318 176.600 0.059 0.000 0.969 119 K CA -0.770 55.559 56.287 0.071 0.000 0.882 119 K CB 0.909 33.475 32.500 0.110 0.000 1.080 119 K HN 0.162 nan 8.250 nan 0.000 0.441 120 D N 1.519 121.951 120.400 0.054 0.000 2.317 120 D HA 0.186 4.827 4.640 0.001 0.000 0.252 120 D C -0.362 175.967 176.300 0.048 0.000 1.174 120 D CA -0.139 53.892 54.000 0.051 0.000 0.866 120 D CB 1.209 42.039 40.800 0.050 0.000 1.127 120 D HN -0.023 nan 8.370 nan 0.000 0.467 121 V N 3.096 123.040 119.914 0.050 0.000 2.604 121 V HA 0.299 4.419 4.120 0.001 0.000 0.305 121 V C -0.239 175.908 176.094 0.088 0.000 1.043 121 V CA -0.980 61.349 62.300 0.048 0.000 0.888 121 V CB 2.109 33.942 31.823 0.017 0.000 0.995 121 V HN 0.320 nan 8.190 nan 0.000 0.429 122 L N 5.552 126.845 121.223 0.116 0.000 2.296 122 L HA 0.762 5.102 4.340 0.001 0.000 0.286 122 L C -0.568 176.419 176.870 0.195 0.000 1.023 122 L CA -0.070 54.863 54.840 0.156 0.000 0.812 122 L CB 1.681 43.845 42.059 0.174 0.000 1.223 122 L HN 0.514 nan 8.230 nan 0.000 0.421 123 V N 6.294 126.325 119.914 0.195 0.000 2.398 123 V HA 0.685 4.805 4.120 0.001 0.000 0.286 123 V C -0.852 175.330 176.094 0.146 0.000 1.026 123 V CA -0.025 62.373 62.300 0.162 0.000 0.868 123 V CB 1.176 33.099 31.823 0.167 0.000 0.982 123 V HN 1.129 nan 8.190 nan 0.000 0.443 124 H N 4.912 124.010 119.070 0.045 0.000 2.977 124 H HA 0.877 5.434 4.556 0.001 0.000 0.350 124 H C -0.187 175.139 175.328 -0.004 0.000 1.238 124 H CA -0.099 55.964 56.048 0.026 0.000 1.124 124 H CB 1.538 31.340 29.762 0.068 0.000 1.866 124 H HN 0.856 nan 8.280 nan 0.000 0.550 125 C N 0.124 119.486 119.300 0.105 0.000 3.961 125 C HA 0.480 4.941 4.460 0.001 0.000 0.314 125 C C 1.227 176.306 174.990 0.149 0.000 5.085 125 C CA -0.140 58.891 59.018 0.021 0.000 1.563 125 C CB -0.068 27.611 27.740 -0.101 0.000 5.892 125 C HN 0.810 nan 8.230 nan 0.000 0.504 126 L N 1.299 122.517 121.223 -0.009 0.000 2.200 126 L HA 0.556 4.896 4.340 0.001 0.000 0.200 126 L C 1.788 178.618 176.870 -0.066 0.000 1.072 126 L CA 2.583 57.397 54.840 -0.043 0.000 0.787 126 L CB -0.428 41.560 42.059 -0.118 0.000 0.957 126 L HN 0.912 nan 8.230 nan 0.000 0.459 127 A N -1.539 121.228 122.820 -0.089 0.000 2.630 127 A HA 0.296 4.617 4.320 0.001 0.000 0.287 127 A C 0.629 178.104 177.584 -0.182 0.000 1.040 127 A CA 0.329 52.309 52.037 -0.094 0.000 0.971 127 A CB -0.336 18.642 19.000 -0.036 0.000 1.241 127 A HN 0.411 nan 8.150 nan 0.000 0.558 128 N N -1.745 116.869 118.700 -0.144 0.000 2.776 128 N HA -0.240 4.500 4.740 0.001 0.000 0.250 128 N C 0.113 175.449 175.510 -0.290 0.000 1.112 128 N CA 1.489 54.443 53.050 -0.160 0.000 0.733 128 N CB -2.047 36.359 38.487 -0.135 0.000 1.097 128 N HN 0.598 nan 8.380 nan 0.000 0.558 129 Y N 0.234 120.275 120.300 -0.431 0.000 2.138 129 Y HA 0.108 4.658 4.550 0.001 0.000 0.286 129 Y C 2.437 178.257 175.900 -0.133 0.000 1.115 129 Y CA 1.672 59.360 58.100 -0.687 0.000 1.105 129 Y CB -0.358 37.310 38.460 -1.319 0.000 1.004 129 Y HN 0.058 nan 8.280 nan 0.000 0.494 130 R N 0.039 120.497 120.500 -0.071 0.000 2.096 130 R HA -0.209 4.131 4.340 0.001 0.000 0.240 130 R C 2.444 178.718 176.300 -0.043 0.000 1.139 130 R CA 1.465 57.517 56.100 -0.081 0.000 0.952 130 R CB -0.724 29.478 30.300 -0.164 0.000 0.854 130 R HN 0.375 nan 8.270 nan 0.000 0.436 131 A N 0.803 123.581 122.820 -0.071 0.000 1.898 131 A HA -0.179 4.141 4.320 0.001 0.000 0.216 131 A C 2.233 179.891 177.584 0.124 0.000 1.181 131 A CA 1.837 53.842 52.037 -0.053 0.000 0.620 131 A CB -0.635 18.344 19.000 -0.035 0.000 0.819 131 A HN 0.462 nan 8.150 nan 0.000 0.442 132 S N 0.360 116.172 115.700 0.185 0.000 2.382 132 S HA -0.007 4.464 4.470 0.001 0.000 0.228 132 S C 2.109 176.926 174.600 0.362 0.000 1.027 132 S CA 1.422 59.781 58.200 0.264 0.000 0.991 132 S CB -0.733 62.614 63.200 0.245 0.000 0.823 132 S HN 0.897 nan 8.310 nan 0.000 0.469 133 A N 1.166 124.265 122.820 0.464 0.000 1.877 133 A HA 0.108 4.428 4.320 0.001 0.000 0.216 133 A C 1.942 179.873 177.584 0.578 0.000 1.186 133 A CA 1.416 53.730 52.037 0.462 0.000 0.620 133 A CB -1.084 18.255 19.000 0.564 0.000 0.822 133 A HN 0.500 nan 8.150 nan 0.000 0.443 134 F N 0.215 120.300 119.950 0.224 0.000 2.134 134 F HA -0.071 4.456 4.527 0.001 0.000 0.299 134 F C 2.822 178.801 175.800 0.298 0.000 1.097 134 F CA 0.491 58.552 58.000 0.101 0.000 1.264 134 F CB -0.929 37.819 39.000 -0.420 0.000 1.001 134 F HN 0.266 nan 8.300 nan 0.000 0.479 135 A N -0.850 122.231 122.820 0.436 0.000 1.908 135 A HA -0.278 4.042 4.320 0.001 0.000 0.218 135 A C 2.140 179.991 177.584 0.446 0.000 1.181 135 A CA 1.696 54.026 52.037 0.488 0.000 0.627 135 A CB -1.575 17.636 19.000 0.352 0.000 0.818 135 A HN 0.471 nan 8.150 nan 0.000 0.445 136 Y N 0.570 121.039 120.300 0.282 0.000 2.081 136 Y HA -0.225 4.326 4.550 0.001 0.000 0.280 136 Y C 1.977 177.995 175.900 0.197 0.000 1.163 136 Y CA 2.114 60.333 58.100 0.198 0.000 1.135 136 Y CB -0.434 38.109 38.460 0.138 0.000 0.970 136 Y HN 0.215 nan 8.280 nan 0.000 0.498 137 L N -1.131 120.208 121.223 0.193 0.000 2.083 137 L HA -0.225 4.116 4.340 0.001 0.000 0.209 137 L C 2.369 179.319 176.870 0.133 0.000 1.083 137 L CA 1.629 56.548 54.840 0.131 0.000 0.752 137 L CB -0.861 41.386 42.059 0.315 0.000 0.899 137 L HN 0.363 nan 8.230 nan 0.000 0.433 138 Y N 1.020 121.448 120.300 0.213 0.000 2.145 138 Y HA -0.296 4.255 4.550 0.001 0.000 0.286 138 Y C 2.663 178.378 175.900 -0.309 0.000 1.145 138 Y CA 1.688 59.695 58.100 -0.155 0.000 1.148 138 Y CB -0.267 38.283 38.460 0.150 0.000 0.981 138 Y HN 0.167 nan 8.280 nan 0.000 0.507 139 Q N -0.443 119.199 119.800 -0.262 0.000 2.170 139 Q HA -0.172 4.168 4.340 0.001 0.000 0.203 139 Q C 2.204 177.932 176.000 -0.453 0.000 0.976 139 Q CA 1.475 57.054 55.803 -0.372 0.000 0.858 139 Q CB -0.324 28.351 28.738 -0.105 0.000 0.907 139 Q HN 0.515 nan 8.270 nan 0.000 0.433 140 L N 1.649 122.565 121.223 -0.512 0.000 1.994 140 L HA -0.215 4.126 4.340 0.001 0.000 0.208 140 L C 2.316 178.824 176.870 -0.604 0.000 1.071 140 L CA 1.876 56.405 54.840 -0.519 0.000 0.745 140 L CB -0.487 41.227 42.059 -0.575 0.000 0.892 140 L HN 0.016 nan 8.230 nan 0.000 0.431 141 K N -0.773 119.129 120.400 -0.830 0.000 2.103 141 K HA -0.193 4.127 4.320 0.001 0.000 0.207 141 K C 1.838 177.962 176.600 -0.794 0.000 1.048 141 K CA 1.483 57.065 56.287 -1.176 0.000 0.930 141 K CB -0.178 31.528 32.500 -1.324 0.000 0.716 141 K HN 0.486 nan 8.250 nan 0.000 0.444 142 Q N -0.571 118.772 119.800 -0.762 0.000 2.482 142 Q HA 0.010 4.351 4.340 0.001 0.000 0.209 142 Q C 0.799 176.572 176.000 -0.377 0.000 0.961 142 Q CA 0.919 56.362 55.803 -0.600 0.000 0.945 142 Q CB 0.187 28.464 28.738 -0.767 0.000 1.012 142 Q HN 0.642 nan 8.270 nan 0.000 0.515 143 G N 1.230 109.828 108.800 -0.337 0.000 2.147 143 G HA2 -0.324 3.636 3.960 0.001 0.000 0.244 143 G HA3 -0.324 3.636 3.960 0.001 0.000 0.244 143 G C 0.590 175.402 174.900 -0.147 0.000 1.005 143 G CA 0.522 45.502 45.100 -0.199 0.000 0.713 143 G HN 0.440 nan 8.290 nan 0.000 0.515 144 Q N -0.525 119.168 119.800 -0.178 0.000 2.403 144 Q HA 0.133 4.473 4.340 0.001 0.000 0.203 144 Q C 1.247 177.215 176.000 -0.055 0.000 0.932 144 Q CA 0.257 55.993 55.803 -0.112 0.000 0.945 144 Q CB 0.213 28.874 28.738 -0.129 0.000 1.045 144 Q HN 0.535 nan 8.270 nan 0.000 0.511 145 N N 1.454 120.132 118.700 -0.037 0.000 2.688 145 N HA -0.105 4.636 4.740 0.001 0.000 0.258 145 N C -2.575 172.970 175.510 0.058 0.000 1.016 145 N CA 0.168 53.249 53.050 0.052 0.000 0.747 145 N CB -0.182 38.334 38.487 0.048 0.000 0.895 145 N HN 0.214 nan 8.380 nan 0.000 0.543 146 P HA 0.068 nan 4.420 nan 0.000 0.269 146 P C 0.219 177.660 177.300 0.235 0.000 1.209 146 P CA -0.108 63.063 63.100 0.118 0.000 0.776 146 P CB 0.600 32.357 31.700 0.095 0.000 0.876 150 Q N 1.053 120.871 119.800 0.030 0.000 2.096 150 Q HA 0.087 4.427 4.340 0.001 0.000 0.197 150 Q C 0.856 176.895 176.000 0.066 0.000 0.964 150 Q CA 1.572 57.404 55.803 0.047 0.000 0.838 150 Q CB -0.722 28.048 28.738 0.053 0.000 0.906 150 Q HN 0.632 nan 8.270 nan 0.000 0.444 154 P HA 0.015 nan 4.420 nan 0.000 0.225 154 P C 0.388 177.383 177.300 -0.508 0.000 1.148 154 P CA 0.849 63.759 63.100 -0.317 0.000 0.779 154 P CB -0.175 31.247 31.700 -0.463 0.000 0.780 155 W N 0.231 121.349 121.300 -0.303 0.000 2.800 155 W HA -0.037 4.623 4.660 0.000 0.000 0.249 155 W C 1.469 178.027 176.519 0.065 0.000 1.294 155 W CA 0.980 58.289 57.345 -0.061 0.000 1.402 155 W CB -1.399 28.091 29.460 0.050 0.000 1.126 155 W HN 0.116 nan 8.180 nan 0.000 0.652 156 N N 0.507 119.318 118.700 0.185 0.000 1.111 156 N HA -0.382 4.358 4.740 0.001 0.000 0.131 156 N C 0.411 176.033 175.510 0.188 0.000 0.608 156 N CA 2.270 55.408 53.050 0.146 0.000 0.899 156 N CB -1.288 37.259 38.487 0.100 0.000 1.303 156 N HN -0.007 nan 8.380 nan 0.000 0.543 157 D N 0.002 120.505 120.400 0.172 0.000 2.342 157 D HA 0.124 4.764 4.640 0.001 0.000 0.221 157 D C 0.543 176.970 176.300 0.211 0.000 1.101 157 D CA 0.205 54.298 54.000 0.156 0.000 0.837 157 D CB -0.095 40.768 40.800 0.104 0.000 0.938 157 D HN 0.538 nan 8.370 nan 0.000 0.508 158 E N 0.022 120.423 120.200 0.335 0.000 2.435 158 E HA -0.054 4.296 4.350 0.001 0.000 0.195 158 E C 1.742 178.671 176.600 0.547 0.000 1.029 158 E CA -0.107 56.542 56.400 0.415 0.000 0.865 158 E CB 0.322 30.348 29.700 0.544 0.000 0.833 158 E HN 0.105 nan 8.360 nan 0.000 0.510 159 L N 1.510 123.054 121.223 0.534 0.000 2.013 159 L HA -0.207 4.134 4.340 0.001 0.000 0.212 159 L C 2.245 179.308 176.870 0.321 0.000 1.073 159 L CA 2.133 57.246 54.840 0.456 0.000 0.753 159 L CB -0.653 41.463 42.059 0.095 0.000 0.890 159 L HN 0.061 nan 8.230 nan 0.000 0.432 160 A N -0.682 122.252 122.820 0.191 0.000 2.019 160 A HA -0.137 4.183 4.320 0.001 0.000 0.219 160 A C 2.003 179.632 177.584 0.076 0.000 1.164 160 A CA 1.593 53.697 52.037 0.112 0.000 0.644 160 A CB -0.784 18.260 19.000 0.072 0.000 0.805 160 A HN 0.462 nan 8.150 nan 0.000 0.449 161 I N -1.700 118.892 120.570 0.038 0.000 3.001 161 I HA -0.084 4.087 4.170 0.001 0.000 0.268 161 I C -0.092 175.826 176.117 -0.332 0.000 1.267 161 I CA 0.791 61.986 61.300 -0.175 0.000 1.472 161 I CB -1.340 36.480 38.000 -0.300 0.000 1.089 161 I HN 0.324 nan 8.210 nan 0.000 0.468 162 Y N 1.626 122.054 120.300 0.214 0.000 2.837 162 Y HA 0.330 4.881 4.550 0.001 0.000 0.356 162 Y C -1.405 174.605 175.900 0.183 0.000 1.035 162 Y CA -2.644 55.594 58.100 0.229 0.000 1.165 162 Y CB 0.213 38.886 38.460 0.355 0.000 1.147 162 Y HN -0.020 nan 8.280 nan 0.000 0.628 163 P HA -0.195 nan 4.420 nan 0.000 0.217 163 P C 0.889 178.230 177.300 0.068 0.000 1.148 163 P CA 1.584 64.747 63.100 0.105 0.000 0.828 163 P CB 0.486 32.216 31.700 0.050 0.000 0.783 164 K N -1.624 118.804 120.400 0.047 0.000 2.148 164 K HA -0.132 4.189 4.320 0.001 0.000 0.204 164 K C 2.089 178.541 176.600 -0.246 0.000 1.050 164 K CA 1.339 57.550 56.287 -0.126 0.000 0.942 164 K CB -0.454 31.916 32.500 -0.216 0.000 0.724 164 K HN 0.212 nan 8.250 nan 0.000 0.446 165 W N 1.494 122.770 121.300 -0.041 0.000 2.453 165 W HA -0.029 4.632 4.660 0.002 0.000 0.289 165 W C 2.492 178.990 176.519 -0.036 0.000 1.215 165 W CA 0.652 57.982 57.345 -0.025 0.000 1.297 165 W CB -0.125 29.375 29.460 0.066 0.000 1.113 165 W HN 0.146 nan 8.180 nan 0.000 0.551 166 Q N 0.621 120.530 119.800 0.181 0.000 2.096 166 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 166 Q C 2.261 178.274 176.000 0.022 0.000 0.982 166 Q CA 2.272 58.122 55.803 0.079 0.000 0.850 166 Q CB -0.372 28.412 28.738 0.077 0.000 0.901 166 Q HN 0.192 nan 8.270 nan 0.000 0.422 167 A N 0.649 123.463 122.820 -0.009 0.000 1.877 167 A HA -0.195 4.126 4.320 0.001 0.000 0.216 167 A C 2.008 179.547 177.584 -0.074 0.000 1.186 167 A CA 1.455 53.463 52.037 -0.048 0.000 0.620 167 A CB -0.877 18.079 19.000 -0.073 0.000 0.822 167 A HN 0.508 nan 8.150 nan 0.000 0.443 168 L N -0.809 120.337 121.223 -0.129 0.000 1.989 168 L HA -0.153 4.188 4.340 0.001 0.000 0.211 168 L C 2.236 179.079 176.870 -0.045 0.000 1.071 168 L CA 1.762 56.512 54.840 -0.150 0.000 0.749 168 L CB -0.484 41.389 42.059 -0.310 0.000 0.890 168 L HN 0.280 nan 8.230 nan 0.000 0.431 169 L N -0.668 120.566 121.223 0.019 0.000 2.042 169 L HA -0.216 4.124 4.340 0.001 0.000 0.210 169 L C 2.468 179.375 176.870 0.060 0.000 1.076 169 L CA 2.252 57.135 54.840 0.072 0.000 0.749 169 L CB -1.470 40.616 42.059 0.046 0.000 0.893 169 L HN 0.322 nan 8.230 nan 0.000 0.432 170 T N -1.211 113.357 114.554 0.024 0.000 2.737 170 T HA -0.169 4.181 4.350 0.001 0.000 0.265 170 T C 1.773 176.475 174.700 0.002 0.000 1.038 170 T CA 1.432 63.542 62.100 0.018 0.000 1.144 170 T CB -0.149 68.721 68.868 0.004 0.000 0.866 170 T HN 0.391 nan 8.240 nan 0.000 0.434 171 E N 0.425 120.611 120.200 -0.022 0.000 2.058 171 E HA -0.104 4.247 4.350 0.001 0.000 0.194 171 E C 2.360 178.935 176.600 -0.041 0.000 0.997 171 E CA 1.107 57.481 56.400 -0.044 0.000 0.801 171 E CB -0.243 29.418 29.700 -0.066 0.000 0.746 171 E HN 0.226 nan 8.360 nan 0.000 0.450 172 V N 0.754 120.662 119.914 -0.011 0.000 2.379 172 V HA -0.202 3.919 4.120 0.001 0.000 0.245 172 V C 2.194 178.350 176.094 0.103 0.000 1.044 172 V CA 1.702 64.026 62.300 0.040 0.000 1.036 172 V CB -0.335 31.527 31.823 0.065 0.000 0.664 172 V HN 0.188 nan 8.190 nan 0.000 0.453 173 S N 0.548 116.317 115.700 0.115 0.000 2.419 173 S HA -0.167 4.304 4.470 0.001 0.000 0.235 173 S C 2.165 176.780 174.600 0.026 0.000 1.019 173 S CA 1.303 59.575 58.200 0.121 0.000 0.982 173 S CB -0.445 62.828 63.200 0.121 0.000 0.789 173 S HN 0.652 nan 8.310 nan 0.000 0.490 174 A N 1.426 124.230 122.820 -0.027 0.000 2.019 174 A HA -0.079 4.241 4.320 0.001 0.000 0.219 174 A C 1.965 179.459 177.584 -0.149 0.000 1.164 174 A CA 1.582 53.579 52.037 -0.066 0.000 0.644 174 A CB -0.402 18.561 19.000 -0.061 0.000 0.805 174 A HN 0.480 nan 8.150 nan 0.000 0.449 175 K N -1.924 118.303 120.400 -0.288 0.000 2.366 175 K HA -0.010 4.311 4.320 0.001 0.000 0.198 175 K C -0.633 175.551 176.600 -0.693 0.000 1.044 175 K CA 0.455 56.411 56.287 -0.552 0.000 0.973 175 K CB -0.083 31.947 32.500 -0.784 0.000 0.767 175 K HN 0.504 nan 8.250 nan 0.000 0.475 176 Y N -1.646 118.616 120.300 -0.063 0.000 2.602 176 Y HA 0.497 5.047 4.550 0.001 0.000 0.342 176 Y C 1.005 176.831 175.900 -0.124 0.000 1.029 176 Y CA -1.000 57.041 58.100 -0.098 0.000 1.080 176 Y CB 1.358 39.736 38.460 -0.136 0.000 1.284 176 Y HN -0.104 nan 8.280 nan 0.000 0.485 177 G N -0.634 108.203 108.800 0.061 0.000 3.137 177 G HA2 0.371 4.332 3.960 0.001 0.000 0.163 177 G HA3 0.371 4.332 3.960 0.001 0.000 0.163 177 G C -1.016 173.778 174.900 -0.177 0.000 1.602 177 G CA -0.045 45.053 45.100 -0.005 0.000 1.067 177 G HN 0.637 nan 8.290 nan 0.000 0.568 178 H N 0.000 119.081 119.070 0.019 0.000 2.539 178 H HA 0.000 4.557 4.556 0.001 0.000 0.296 178 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 178 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496