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 1zwy_1_A DATA FIRST_RESID 9 DATA SEQUENCE VXRKIIIASQ NPAKVNAVRS AFSTVFPDQE WEFIGVSVPS EVADQPXSDE DATA SEQUENCE ETKQGALNRV RNAKQRHPGA EYYVGLEAGI EENKTFAWXI VESDQQRGES DATA SEQUENCE RSACLXLPPL VLERLRQAXE LGDVXDEVFG XXXXXXXGGA IGLLTRHHLT DATA SEQUENCE RSTVYHQALI LALIPFINPE HYP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.062 176.094 -0.053 0.000 1.182 9 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 9 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 12 K N 3.192 123.576 120.400 -0.026 0.000 2.164 12 K HA 0.618 5.857 4.320 1.531 0.000 0.258 12 K C -0.342 176.059 176.600 -0.332 0.000 0.951 12 K CA -0.617 55.573 56.287 -0.161 0.000 0.844 12 K CB 1.837 34.235 32.500 -0.169 0.000 1.099 12 K HN 0.368 nan 8.250 nan 0.000 0.435 13 I N 3.650 123.906 120.570 -0.524 0.000 2.418 13 I HA 0.276 5.365 4.170 1.531 0.000 0.287 13 I C -0.570 175.284 176.117 -0.439 0.000 1.008 13 I CA -0.891 60.021 61.300 -0.647 0.000 1.104 13 I CB 1.312 38.675 38.000 -1.061 0.000 1.264 13 I HN 0.373 nan 8.210 nan 0.000 0.438 14 I N 7.199 127.480 120.570 -0.481 0.000 2.315 14 I HA 0.316 5.404 4.170 1.531 0.000 0.291 14 I C -0.088 175.946 176.117 -0.139 0.000 1.006 14 I CA -0.439 60.669 61.300 -0.319 0.000 1.265 14 I CB 1.299 39.062 38.000 -0.396 0.000 1.387 14 I HN 0.368 nan 8.210 nan 0.000 0.475 15 I N 5.403 125.941 120.570 -0.053 0.000 2.321 15 I HA 0.263 5.352 4.170 1.531 0.000 0.291 15 I C 1.003 177.142 176.117 0.036 0.000 0.998 15 I CA -0.087 61.225 61.300 0.020 0.000 1.227 15 I CB 1.617 39.642 38.000 0.041 0.000 1.368 15 I HN 0.633 nan 8.210 nan 0.000 0.466 16 A N 4.657 127.523 122.820 0.077 0.000 2.958 16 A HA 0.469 5.707 4.320 1.531 0.000 0.247 16 A C 0.483 178.107 177.584 0.067 0.000 1.679 16 A CA 0.341 52.429 52.037 0.085 0.000 1.345 16 A CB -0.581 18.485 19.000 0.109 0.000 1.013 16 A HN 0.612 nan 8.150 nan 0.000 0.641 17 S N -0.909 114.822 115.700 0.050 0.000 2.556 17 S HA 0.281 5.670 4.470 1.531 0.000 0.280 17 S C -0.175 174.446 174.600 0.034 0.000 1.141 17 S CA -0.509 57.719 58.200 0.047 0.000 0.883 17 S CB 0.952 64.186 63.200 0.056 0.000 1.103 17 S HN 0.475 nan 8.310 nan 0.000 0.453 18 Q N 1.544 121.364 119.800 0.032 0.000 2.320 18 Q HA 0.174 5.432 4.340 1.531 0.000 0.201 18 Q C 0.045 176.062 176.000 0.027 0.000 0.910 18 Q CA -0.221 55.597 55.803 0.024 0.000 0.946 18 Q CB 0.123 28.874 28.738 0.023 0.000 1.062 18 Q HN 0.542 nan 8.270 nan 0.000 0.503 19 N N 1.900 120.622 118.700 0.036 0.000 2.452 19 N HA 0.003 5.661 4.740 1.531 0.000 0.266 19 N C -1.965 173.565 175.510 0.032 0.000 1.209 19 N CA -1.482 51.591 53.050 0.037 0.000 0.929 19 N CB 1.251 39.769 38.487 0.051 0.000 1.063 19 N HN -0.092 nan 8.380 nan 0.000 0.472 20 P HA -0.115 nan 4.420 nan 0.000 0.215 20 P C 0.781 178.088 177.300 0.012 0.000 1.153 20 P CA 1.601 64.708 63.100 0.012 0.000 0.853 20 P CB 0.120 31.823 31.700 0.006 0.000 0.788 21 A N -0.167 122.664 122.820 0.018 0.000 1.940 21 A HA -0.241 4.997 4.320 1.531 0.000 0.219 21 A C 2.115 179.733 177.584 0.058 0.000 1.176 21 A CA 1.838 53.888 52.037 0.021 0.000 0.631 21 A CB -1.019 17.988 19.000 0.012 0.000 0.814 21 A HN 0.161 nan 8.150 nan 0.000 0.446 22 K N -0.621 119.828 120.400 0.081 0.000 2.062 22 K HA -0.010 5.228 4.320 1.531 0.000 0.205 22 K C 1.905 178.544 176.600 0.065 0.000 1.051 22 K CA 1.217 57.568 56.287 0.107 0.000 0.941 22 K CB -0.327 32.236 32.500 0.104 0.000 0.719 22 K HN 0.296 nan 8.250 nan 0.000 0.440 23 V N 2.308 122.244 119.914 0.036 0.000 2.287 23 V HA -0.296 4.743 4.120 1.531 0.000 0.248 23 V C 1.718 177.779 176.094 -0.055 0.000 1.053 23 V CA 1.901 64.205 62.300 0.006 0.000 1.027 23 V CB -0.717 31.112 31.823 0.011 0.000 0.646 23 V HN 0.386 nan 8.190 nan 0.000 0.447 24 N N 0.286 118.962 118.700 -0.041 0.000 2.069 24 N HA -0.193 5.465 4.740 1.531 0.000 0.191 24 N C 1.983 177.463 175.510 -0.049 0.000 1.031 24 N CA 1.261 54.271 53.050 -0.067 0.000 0.852 24 N CB -0.322 38.142 38.487 -0.039 0.000 1.018 24 N HN 0.495 nan 8.380 nan 0.000 0.423 25 A N 0.983 123.815 122.820 0.021 0.000 1.883 25 A HA -0.132 5.106 4.320 1.531 0.000 0.217 25 A C 2.448 180.079 177.584 0.078 0.000 1.186 25 A CA 1.382 53.470 52.037 0.085 0.000 0.624 25 A CB -0.870 18.233 19.000 0.171 0.000 0.822 25 A HN 0.118 nan 8.150 nan 0.000 0.444 26 V N 0.088 120.031 119.914 0.049 0.000 2.307 26 V HA -0.256 4.782 4.120 1.531 0.000 0.245 26 V C 2.650 178.749 176.094 0.008 0.000 1.045 26 V CA 2.268 64.632 62.300 0.106 0.000 1.024 26 V CB -0.860 31.039 31.823 0.126 0.000 0.651 26 V HN 0.716 nan 8.190 nan 0.000 0.449 27 R N 0.259 120.517 120.500 -0.403 0.000 2.096 27 R HA -0.193 5.066 4.340 1.531 0.000 0.240 27 R C 2.439 178.606 176.300 -0.222 0.000 1.139 27 R CA 2.222 57.812 56.100 -0.849 0.000 0.952 27 R CB -0.412 29.389 30.300 -0.831 0.000 0.854 27 R HN 0.495 nan 8.270 nan 0.000 0.436 28 S N 0.293 115.952 115.700 -0.068 0.000 2.368 28 S HA -0.121 5.267 4.470 1.531 0.000 0.225 28 S C 1.975 176.694 174.600 0.198 0.000 1.030 28 S CA 1.163 59.399 58.200 0.060 0.000 0.999 28 S CB -0.229 62.997 63.200 0.043 0.000 0.844 28 S HN 0.597 nan 8.310 nan 0.000 0.459 29 A N 0.770 123.693 122.820 0.170 0.000 1.873 29 A HA -0.002 5.237 4.320 1.531 0.000 0.215 29 A C 1.862 179.416 177.584 -0.049 0.000 1.186 29 A CA 1.261 53.288 52.037 -0.015 0.000 0.616 29 A CB -0.891 18.019 19.000 -0.150 0.000 0.823 29 A HN 0.461 nan 8.150 nan 0.000 0.442 30 F N 0.775 120.750 119.950 0.041 0.000 2.186 30 F HA -0.119 5.322 4.527 1.523 0.000 0.299 30 F C 2.777 178.776 175.800 0.331 0.000 1.090 30 F CA 1.634 59.751 58.000 0.196 0.000 1.307 30 F CB -0.194 38.940 39.000 0.223 0.000 1.019 30 F HN 0.137 nan 8.300 nan 0.000 0.489 31 S N -0.957 114.986 115.700 0.406 0.000 2.402 31 S HA -0.149 5.240 4.470 1.531 0.000 0.229 31 S C 2.073 176.789 174.600 0.192 0.000 1.021 31 S CA 1.650 60.035 58.200 0.308 0.000 0.974 31 S CB -0.491 62.825 63.200 0.193 0.000 0.800 31 S HN 0.357 nan 8.310 nan 0.000 0.484 32 T N 1.731 116.363 114.554 0.131 0.000 2.770 32 T HA 0.004 5.273 4.350 1.531 0.000 0.263 32 T C 1.925 176.595 174.700 -0.049 0.000 1.039 32 T CA 1.085 63.222 62.100 0.063 0.000 1.142 32 T CB -0.251 68.684 68.868 0.111 0.000 0.868 32 T HN 0.180 nan 8.240 nan 0.000 0.435 33 V N 0.161 119.955 119.914 -0.200 0.000 2.535 33 V HA 0.105 5.143 4.120 1.531 0.000 0.246 33 V C 0.382 176.130 176.094 -0.577 0.000 1.045 33 V CA 1.078 63.059 62.300 -0.531 0.000 1.058 33 V CB -0.338 30.929 31.823 -0.927 0.000 0.689 33 V HN 0.396 nan 8.190 nan 0.000 0.461 34 F N 0.973 121.025 119.950 0.170 0.000 2.449 34 F HA 0.412 5.045 4.527 0.178 0.000 0.329 34 F C -1.546 174.393 175.800 0.232 0.000 1.245 34 F CA -2.546 55.606 58.000 0.253 0.000 1.193 34 F CB 0.455 39.751 39.000 0.492 0.000 1.425 34 F HN 0.078 nan 8.300 nan 0.000 0.544 35 P HA -0.085 nan 4.420 nan 0.000 0.226 35 P C 0.550 177.941 177.300 0.152 0.000 1.153 35 P CA 1.218 64.429 63.100 0.185 0.000 0.777 35 P CB 0.511 32.279 31.700 0.112 0.000 0.794 36 D N -0.830 119.655 120.400 0.142 0.000 2.271 36 D HA 0.002 5.561 4.640 1.531 0.000 0.206 36 D C 1.107 177.405 176.300 -0.004 0.000 0.967 36 D CA 0.582 54.622 54.000 0.067 0.000 0.867 36 D CB -0.039 40.798 40.800 0.061 0.000 0.960 36 D HN 0.332 nan 8.370 nan 0.000 0.509 37 Q N 0.797 120.579 119.800 -0.031 0.000 2.306 37 Q HA 0.310 5.568 4.340 1.531 0.000 0.241 37 Q C -0.011 175.771 176.000 -0.364 0.000 0.948 37 Q CA 0.144 55.733 55.803 -0.357 0.000 0.886 37 Q CB 1.682 29.964 28.738 -0.760 0.000 1.227 37 Q HN 0.074 nan 8.270 nan 0.000 0.457 38 E N 0.922 120.803 120.200 -0.531 0.000 2.212 38 E HA 0.402 5.670 4.350 1.531 0.000 0.268 38 E C -1.284 175.013 176.600 -0.505 0.000 0.902 38 E CA -0.453 55.770 56.400 -0.295 0.000 0.779 38 E CB 1.571 31.172 29.700 -0.166 0.000 1.172 38 E HN 0.414 nan 8.360 nan 0.000 0.409 39 W N 1.366 122.591 121.300 -0.124 0.000 3.127 39 W HA 0.203 5.725 4.660 1.436 0.000 0.330 39 W C -0.412 175.860 176.519 -0.412 0.000 1.187 39 W CA -0.537 56.558 57.345 -0.416 0.000 1.198 39 W CB 1.656 30.575 29.460 -0.902 0.000 1.408 39 W HN 0.539 nan 8.180 nan 0.000 0.529 40 E N 2.272 122.391 120.200 -0.134 0.000 2.105 40 E HA 0.274 5.543 4.350 1.531 0.000 0.285 40 E C -1.209 175.249 176.600 -0.236 0.000 1.055 40 E CA -0.276 56.067 56.400 -0.095 0.000 0.843 40 E CB 0.313 29.981 29.700 -0.055 0.000 1.067 40 E HN 0.118 nan 8.360 nan 0.000 0.398 41 F N 5.230 125.164 119.950 -0.026 0.000 2.420 41 F HA 0.368 5.806 4.527 1.518 0.000 0.352 41 F C 0.292 176.042 175.800 -0.083 0.000 1.108 41 F CA -0.454 57.492 58.000 -0.090 0.000 1.162 41 F CB 0.737 39.692 39.000 -0.076 0.000 1.118 41 F HN 0.325 nan 8.300 nan 0.000 0.510 42 I N 2.875 123.455 120.570 0.017 0.000 2.468 42 I HA 0.366 5.454 4.170 1.531 0.000 0.285 42 I C 0.268 176.353 176.117 -0.054 0.000 1.039 42 I CA -0.727 60.551 61.300 -0.037 0.000 1.074 42 I CB 1.775 39.710 38.000 -0.108 0.000 1.228 42 I HN 0.681 nan 8.210 nan 0.000 0.436 43 G N 5.863 114.648 108.800 -0.026 0.000 2.355 43 G HA2 0.536 5.415 3.960 1.531 0.000 0.276 43 G HA3 0.536 5.415 3.960 1.531 0.000 0.276 43 G C -0.307 174.558 174.900 -0.059 0.000 1.198 43 G CA -0.291 44.794 45.100 -0.025 0.000 0.876 43 G HN 0.500 nan 8.290 nan 0.000 0.478 44 V N -0.109 119.766 119.914 -0.065 0.000 2.960 44 V HA 0.837 5.876 4.120 1.531 0.000 0.315 44 V C -0.008 176.102 176.094 0.026 0.000 1.087 44 V CA -1.035 61.226 62.300 -0.066 0.000 0.982 44 V CB 2.052 33.740 31.823 -0.224 0.000 1.039 44 V HN 0.536 nan 8.190 nan 0.000 0.437 45 S N 2.199 117.936 115.700 0.061 0.000 2.429 45 S HA 0.789 6.178 4.470 1.531 0.000 0.302 45 S C -0.290 174.366 174.600 0.093 0.000 1.115 45 S CA -0.341 57.901 58.200 0.069 0.000 1.095 45 S CB 0.931 64.165 63.200 0.056 0.000 0.987 45 S HN 1.505 nan 8.310 nan 0.000 0.474 46 V N 1.890 121.853 119.914 0.082 0.000 3.007 46 V HA 0.748 5.787 4.120 1.531 0.000 0.311 46 V C -3.047 173.080 176.094 0.054 0.000 1.120 46 V CA -2.878 59.469 62.300 0.078 0.000 0.980 46 V CB 1.033 32.913 31.823 0.096 0.000 1.033 46 V HN 0.500 nan 8.190 nan 0.000 0.429 47 P HA 0.281 nan 4.420 nan 0.000 0.271 47 P C 0.759 178.077 177.300 0.031 0.000 1.216 47 P CA 0.202 63.321 63.100 0.032 0.000 0.776 47 P CB 1.135 32.849 31.700 0.023 0.000 0.881 48 S N 1.051 116.769 115.700 0.029 0.000 2.478 48 S HA -0.026 5.362 4.470 1.531 0.000 0.222 48 S C 0.687 175.298 174.600 0.017 0.000 1.008 48 S CA 0.151 58.367 58.200 0.027 0.000 0.928 48 S CB -0.779 62.440 63.200 0.032 0.000 0.781 48 S HN 0.546 nan 8.310 nan 0.000 0.518 49 E N -0.155 120.054 120.200 0.016 0.000 2.722 49 E HA -0.165 5.103 4.350 1.531 0.000 0.265 49 E C 0.007 176.613 176.600 0.010 0.000 1.081 49 E CA 0.615 57.021 56.400 0.010 0.000 0.781 49 E CB -2.343 27.360 29.700 0.004 0.000 1.372 49 E HN 0.769 nan 8.360 nan 0.000 0.423 50 V N -5.144 114.780 119.914 0.016 0.000 3.156 50 V HA 0.890 5.928 4.120 1.531 0.000 0.310 50 V C 0.154 176.261 176.094 0.022 0.000 1.234 50 V CA -0.820 61.491 62.300 0.019 0.000 1.065 50 V CB 1.894 33.731 31.823 0.023 0.000 1.088 50 V HN 0.161 nan 8.190 nan 0.000 0.451 51 A N 0.370 123.205 122.820 0.024 0.000 2.483 51 A HA 0.251 5.490 4.320 1.531 0.000 0.238 51 A C 0.957 178.556 177.584 0.025 0.000 1.070 51 A CA 0.514 52.565 52.037 0.023 0.000 0.770 51 A CB -0.396 18.618 19.000 0.023 0.000 1.008 51 A HN 0.975 nan 8.150 nan 0.000 0.497 52 D N -0.126 120.287 120.400 0.022 0.000 2.190 52 D HA -0.124 5.435 4.640 1.531 0.000 0.200 52 D C 0.673 176.987 176.300 0.023 0.000 0.992 52 D CA 1.810 55.824 54.000 0.023 0.000 0.854 52 D CB 0.220 41.032 40.800 0.020 0.000 0.936 52 D HN 0.616 nan 8.370 nan 0.000 0.462 53 Q N 0.678 120.490 119.800 0.019 0.000 2.523 53 Q HA 0.298 5.556 4.340 1.531 0.000 0.251 53 Q C -2.642 173.368 176.000 0.017 0.000 1.033 53 Q CA -1.894 53.917 55.803 0.013 0.000 0.746 53 Q CB 1.709 30.451 28.738 0.007 0.000 1.189 53 Q HN -0.167 nan 8.270 nan 0.000 0.508 57 D N 1.517 122.143 120.400 0.377 0.000 2.092 57 D HA -0.159 5.399 4.640 1.531 0.000 0.193 57 D C 1.560 178.002 176.300 0.237 0.000 0.994 57 D CA 2.347 56.553 54.000 0.343 0.000 0.828 57 D CB -0.036 40.812 40.800 0.079 0.000 0.963 57 D HN 0.628 nan 8.370 nan 0.000 0.450 58 E N -0.035 120.230 120.200 0.108 0.000 2.058 58 E HA -0.285 4.984 4.350 1.531 0.000 0.194 58 E C 2.060 178.657 176.600 -0.005 0.000 0.997 58 E CA 1.301 57.702 56.400 0.002 0.000 0.801 58 E CB -0.176 29.524 29.700 0.001 0.000 0.746 58 E HN 0.458 nan 8.360 nan 0.000 0.450 59 E N -0.719 119.516 120.200 0.058 0.000 2.110 59 E HA -0.161 5.107 4.350 1.531 0.000 0.193 59 E C 1.841 178.483 176.600 0.070 0.000 0.988 59 E CA 1.673 58.104 56.400 0.051 0.000 0.804 59 E CB 0.056 29.796 29.700 0.066 0.000 0.745 59 E HN 0.235 nan 8.360 nan 0.000 0.458 60 T N 0.775 115.428 114.554 0.165 0.000 2.737 60 T HA -0.159 5.110 4.350 1.531 0.000 0.265 60 T C 1.798 176.582 174.700 0.141 0.000 1.038 60 T CA 1.439 63.684 62.100 0.243 0.000 1.144 60 T CB -0.167 69.027 68.868 0.543 0.000 0.866 60 T HN 0.141 nan 8.240 nan 0.000 0.434 61 K N 0.514 120.857 120.400 -0.095 0.000 2.026 61 K HA -0.134 5.104 4.320 1.531 0.000 0.208 61 K C 2.529 178.971 176.600 -0.264 0.000 1.048 61 K CA 1.032 56.991 56.287 -0.547 0.000 0.929 61 K CB -0.023 31.740 32.500 -1.228 0.000 0.713 61 K HN 0.152 nan 8.250 nan 0.000 0.439 62 Q N -0.230 119.466 119.800 -0.174 0.000 2.096 62 Q HA -0.140 5.119 4.340 1.531 0.000 0.204 62 Q C 2.148 178.119 176.000 -0.049 0.000 0.982 62 Q CA 1.832 57.573 55.803 -0.103 0.000 0.850 62 Q CB -0.639 28.058 28.738 -0.068 0.000 0.901 62 Q HN 0.543 nan 8.270 nan 0.000 0.422 63 G N 0.663 109.455 108.800 -0.013 0.000 2.446 63 G HA2 -0.202 4.677 3.960 1.531 0.000 0.217 63 G HA3 -0.202 4.677 3.960 1.531 0.000 0.217 63 G C 1.569 176.484 174.900 0.025 0.000 1.168 63 G CA 1.385 46.495 45.100 0.017 0.000 0.771 63 G HN 0.474 nan 8.290 nan 0.000 0.551 64 A N 0.448 123.289 122.820 0.034 0.000 1.902 64 A HA 0.119 5.358 4.320 1.531 0.000 0.217 64 A C 2.456 180.058 177.584 0.029 0.000 1.181 64 A CA 1.273 53.343 52.037 0.055 0.000 0.623 64 A CB -0.419 18.644 19.000 0.104 0.000 0.818 64 A HN 0.351 nan 8.150 nan 0.000 0.443 65 L N -0.168 121.045 121.223 -0.016 0.000 2.046 65 L HA -0.224 5.034 4.340 1.531 0.000 0.208 65 L C 2.334 179.198 176.870 -0.010 0.000 1.077 65 L CA 1.317 56.143 54.840 -0.024 0.000 0.747 65 L CB -0.606 41.411 42.059 -0.070 0.000 0.896 65 L HN 0.373 nan 8.230 nan 0.000 0.432 66 N N -0.040 118.654 118.700 -0.010 0.000 2.120 66 N HA -0.146 5.513 4.740 1.531 0.000 0.188 66 N C 1.904 177.421 175.510 0.011 0.000 1.024 66 N CA 1.135 54.182 53.050 -0.004 0.000 0.852 66 N CB -0.233 38.253 38.487 -0.002 0.000 1.003 66 N HN 0.287 nan 8.380 nan 0.000 0.424 67 R N 0.393 120.910 120.500 0.028 0.000 2.081 67 R HA -0.002 5.257 4.340 1.531 0.000 0.235 67 R C 2.102 178.438 176.300 0.060 0.000 1.131 67 R CA 0.748 56.878 56.100 0.048 0.000 0.960 67 R CB -0.425 29.911 30.300 0.060 0.000 0.856 67 R HN 0.056 nan 8.270 nan 0.000 0.436 68 V N 1.011 120.959 119.914 0.056 0.000 2.295 68 V HA -0.270 4.769 4.120 1.531 0.000 0.246 68 V C 2.523 178.602 176.094 -0.026 0.000 1.049 68 V CA 1.835 64.171 62.300 0.060 0.000 1.024 68 V CB -0.571 31.296 31.823 0.073 0.000 0.648 68 V HN 0.332 nan 8.190 nan 0.000 0.447 69 R N 0.305 120.784 120.500 -0.035 0.000 2.091 69 R HA -0.205 5.054 4.340 1.531 0.000 0.238 69 R C 2.096 178.358 176.300 -0.063 0.000 1.136 69 R CA 2.368 58.426 56.100 -0.069 0.000 0.959 69 R CB -0.366 29.907 30.300 -0.045 0.000 0.856 69 R HN 0.667 nan 8.270 nan 0.000 0.437 70 N N -0.375 118.315 118.700 -0.017 0.000 2.188 70 N HA -0.114 5.545 4.740 1.531 0.000 0.184 70 N C 1.739 177.269 175.510 0.033 0.000 1.018 70 N CA 0.926 53.978 53.050 0.003 0.000 0.858 70 N CB -0.086 38.416 38.487 0.024 0.000 0.989 70 N HN 0.277 nan 8.380 nan 0.000 0.426 71 A N 1.617 124.485 122.820 0.080 0.000 1.902 71 A HA -0.155 5.083 4.320 1.531 0.000 0.217 71 A C 2.007 179.684 177.584 0.157 0.000 1.181 71 A CA 1.292 53.463 52.037 0.223 0.000 0.623 71 A CB -0.285 18.892 19.000 0.293 0.000 0.818 71 A HN 0.166 nan 8.150 nan 0.000 0.443 72 K N -0.893 119.377 120.400 -0.216 0.000 2.032 72 K HA -0.186 5.052 4.320 1.531 0.000 0.209 72 K C 2.455 178.959 176.600 -0.159 0.000 1.048 72 K CA 1.475 57.455 56.287 -0.513 0.000 0.927 72 K CB -0.161 31.967 32.500 -0.620 0.000 0.712 72 K HN 0.506 nan 8.250 nan 0.000 0.441 73 Q N 0.968 120.706 119.800 -0.103 0.000 2.016 73 Q HA -0.166 5.093 4.340 1.531 0.000 0.200 73 Q C 2.159 178.115 176.000 -0.072 0.000 0.978 73 Q CA 1.556 57.317 55.803 -0.071 0.000 0.833 73 Q CB 0.005 28.707 28.738 -0.060 0.000 0.895 73 Q HN 0.179 nan 8.270 nan 0.000 0.427 74 R N -1.073 119.372 120.500 -0.091 0.000 2.092 74 R HA -0.097 5.162 4.340 1.531 0.000 0.231 74 R C 0.242 176.271 176.300 -0.452 0.000 1.119 74 R CA 1.158 57.094 56.100 -0.272 0.000 0.970 74 R CB 0.128 30.242 30.300 -0.310 0.000 0.864 74 R HN 0.269 nan 8.270 nan 0.000 0.440 75 H N -0.356 118.769 119.070 0.092 0.000 2.336 75 H HA 0.272 5.747 4.556 1.531 0.000 0.230 75 H C -2.368 173.078 175.328 0.197 0.000 1.426 75 H CA -2.065 54.061 56.048 0.130 0.000 1.359 75 H CB 0.784 30.635 29.762 0.147 0.000 1.555 75 H HN 0.170 nan 8.280 nan 0.000 0.512 76 P HA 0.128 nan 4.420 nan 0.000 0.272 76 P C 1.117 178.521 177.300 0.173 0.000 1.240 76 P CA 0.689 63.889 63.100 0.166 0.000 0.791 76 P CB 1.326 33.062 31.700 0.061 0.000 0.978 77 G N -0.762 108.137 108.800 0.165 0.000 2.213 77 G HA2 -0.113 4.766 3.960 1.531 0.000 0.226 77 G HA3 -0.113 4.766 3.960 1.531 0.000 0.226 77 G C 0.367 175.294 174.900 0.046 0.000 0.992 77 G CA 0.137 45.290 45.100 0.087 0.000 0.632 77 G HN 0.865 nan 8.290 nan 0.000 0.511 78 A N 0.188 123.029 122.820 0.035 0.000 2.332 78 A HA 0.727 5.966 4.320 1.531 0.000 0.258 78 A C 1.099 178.564 177.584 -0.198 0.000 1.087 78 A CA 1.065 52.969 52.037 -0.223 0.000 0.802 78 A CB 0.602 19.204 19.000 -0.663 0.000 1.042 78 A HN 0.441 nan 8.150 nan 0.000 0.489 79 E N -0.392 119.653 120.200 -0.258 0.000 2.076 79 E HA -0.030 5.239 4.350 1.531 0.000 0.190 79 E C -0.742 175.483 176.600 -0.625 0.000 0.979 79 E CA 0.918 57.115 56.400 -0.338 0.000 0.807 79 E CB 0.027 29.618 29.700 -0.182 0.000 0.761 79 E HN 0.686 nan 8.360 nan 0.000 0.454 80 Y N -1.686 118.371 120.300 -0.405 0.000 2.545 80 Y HA 0.408 5.865 4.550 1.512 0.000 0.348 80 Y C -1.198 174.428 175.900 -0.456 0.000 1.002 80 Y CA -1.049 56.844 58.100 -0.344 0.000 1.039 80 Y CB 1.463 39.643 38.460 -0.467 0.000 1.271 80 Y HN -0.128 nan 8.280 nan 0.000 0.467 81 Y N 0.500 120.822 120.300 0.037 0.000 2.425 81 Y HA 0.692 6.160 4.550 1.530 0.000 0.344 81 Y C -0.868 175.068 175.900 0.061 0.000 0.969 81 Y CA -1.296 56.818 58.100 0.023 0.000 1.052 81 Y CB 1.961 40.439 38.460 0.030 0.000 1.215 81 Y HN 0.239 nan 8.280 nan 0.000 0.451 82 V N 2.365 122.384 119.914 0.174 0.000 2.531 82 V HA 0.790 5.829 4.120 1.531 0.000 0.301 82 V C 0.061 176.234 176.094 0.131 0.000 1.034 82 V CA -0.871 61.519 62.300 0.151 0.000 0.865 82 V CB 1.790 33.694 31.823 0.136 0.000 0.995 82 V HN 0.934 nan 8.190 nan 0.000 0.424 83 G N 3.371 112.246 108.800 0.126 0.000 2.388 83 G HA2 0.740 5.619 3.960 1.531 0.000 0.330 83 G HA3 0.740 5.619 3.960 1.531 0.000 0.330 83 G C -1.349 173.603 174.900 0.088 0.000 1.142 83 G CA -0.569 44.593 45.100 0.103 0.000 0.908 83 G HN 0.683 nan 8.290 nan 0.000 0.473 84 L N 1.444 122.706 121.223 0.066 0.000 2.555 84 L HA 0.510 5.769 4.340 1.531 0.000 0.264 84 L C -1.027 175.859 176.870 0.026 0.000 0.972 84 L CA -0.539 54.310 54.840 0.015 0.000 0.876 84 L CB 1.893 43.946 42.059 -0.010 0.000 1.216 84 L HN 0.691 nan 8.230 nan 0.000 0.415 85 E N 4.170 124.400 120.200 0.050 0.000 2.241 85 E HA 0.729 5.998 4.350 1.531 0.000 0.263 85 E C -1.171 175.483 176.600 0.090 0.000 0.882 85 E CA -0.537 55.912 56.400 0.081 0.000 0.769 85 E CB 2.021 31.788 29.700 0.112 0.000 1.185 85 E HN 0.612 nan 8.360 nan 0.000 0.415 86 A N 3.072 125.929 122.820 0.062 0.000 2.322 86 A HA 0.832 6.071 4.320 1.531 0.000 0.269 86 A C 0.315 177.881 177.584 -0.030 0.000 1.094 86 A CA 0.359 52.412 52.037 0.027 0.000 0.807 86 A CB 1.076 20.113 19.000 0.062 0.000 1.047 86 A HN 0.739 nan 8.150 nan 0.000 0.487 87 G N -0.645 108.018 108.800 -0.228 0.000 2.663 87 G HA2 0.578 5.456 3.960 1.531 0.000 0.299 87 G HA3 0.578 5.456 3.960 1.531 0.000 0.299 87 G C -1.446 173.024 174.900 -0.718 0.000 1.372 87 G CA -0.575 44.347 45.100 -0.297 0.000 0.781 87 G HN 0.706 nan 8.290 nan 0.000 0.491 88 I N -0.082 120.241 120.570 -0.411 0.000 2.647 88 I HA 0.566 5.654 4.170 1.531 0.000 0.295 88 I C -0.816 175.310 176.117 0.015 0.000 1.078 88 I CA -0.612 60.503 61.300 -0.310 0.000 1.048 88 I CB 2.728 40.650 38.000 -0.130 0.000 1.239 88 I HN 0.570 nan 8.210 nan 0.000 0.421 89 E N 5.330 125.652 120.200 0.202 0.000 2.304 89 E HA 0.350 5.618 4.350 1.531 0.000 0.277 89 E C -0.654 176.053 176.600 0.178 0.000 0.898 89 E CA -0.242 56.310 56.400 0.254 0.000 0.764 89 E CB 1.608 31.527 29.700 0.366 0.000 1.216 89 E HN 0.732 nan 8.360 nan 0.000 0.419 90 E N 1.397 121.664 120.200 0.111 0.000 3.229 90 E HA -0.339 4.929 4.350 1.531 0.000 0.354 90 E C 0.175 176.814 176.600 0.065 0.000 1.487 90 E CA 1.681 58.128 56.400 0.079 0.000 1.617 90 E CB -0.912 28.835 29.700 0.078 0.000 1.768 90 E HN 0.777 nan 8.360 nan 0.000 0.497 91 N N 1.813 120.551 118.700 0.063 0.000 2.276 91 N HA 0.050 5.709 4.740 1.531 0.000 0.212 91 N C -0.583 174.960 175.510 0.056 0.000 1.127 91 N CA 0.437 53.517 53.050 0.049 0.000 0.834 91 N CB 0.452 38.962 38.487 0.039 0.000 1.014 91 N HN 0.054 nan 8.380 nan 0.000 0.491 92 K N -0.161 120.293 120.400 0.090 0.000 2.203 92 K HA 0.426 5.665 4.320 1.531 0.000 0.251 92 K C -0.570 176.044 176.600 0.024 0.000 0.944 92 K CA -0.431 55.926 56.287 0.116 0.000 0.829 92 K CB 1.932 34.574 32.500 0.236 0.000 1.125 92 K HN 0.004 nan 8.250 nan 0.000 0.430 93 T N 1.528 116.058 114.554 -0.041 0.000 2.908 93 T HA 0.818 6.087 4.350 1.531 0.000 0.290 93 T C -1.370 173.235 174.700 -0.158 0.000 1.034 93 T CA -0.561 61.350 62.100 -0.315 0.000 1.010 93 T CB 0.404 69.156 68.868 -0.194 0.000 1.068 93 T HN 0.443 nan 8.240 nan 0.000 0.481 94 F N 0.026 119.992 119.950 0.027 0.000 2.926 94 F HA 0.860 6.305 4.527 1.530 0.000 0.321 94 F C -1.255 174.535 175.800 -0.017 0.000 1.168 94 F CA -1.562 56.427 58.000 -0.018 0.000 0.890 94 F CB 0.691 39.633 39.000 -0.097 0.000 1.357 94 F HN 0.751 nan 8.300 nan 0.000 0.468 95 A N -0.127 122.800 122.820 0.178 0.000 2.515 95 A HA 0.730 5.969 4.320 1.531 0.000 0.298 95 A C -2.056 175.504 177.584 -0.041 0.000 1.059 95 A CA -0.737 51.324 52.037 0.041 0.000 0.698 95 A CB 0.895 19.731 19.000 -0.274 0.000 1.289 95 A HN 0.797 nan 8.150 nan 0.000 0.404 99 V N 5.550 125.606 119.914 0.237 0.000 2.495 99 V HA 0.550 5.588 4.120 1.531 0.000 0.298 99 V C -0.060 176.269 176.094 0.392 0.000 1.031 99 V CA -0.504 61.953 62.300 0.262 0.000 0.871 99 V CB 2.412 34.358 31.823 0.204 0.000 0.988 99 V HN 0.665 nan 8.190 nan 0.000 0.432 100 E N 2.135 122.536 120.200 0.335 0.000 2.272 100 E HA 0.558 5.827 4.350 1.531 0.000 0.269 100 E C -0.560 176.226 176.600 0.311 0.000 0.877 100 E CA -0.406 56.218 56.400 0.374 0.000 0.755 100 E CB 2.517 32.352 29.700 0.225 0.000 1.192 100 E HN 0.818 nan 8.360 nan 0.000 0.422 101 S N 1.409 117.303 115.700 0.323 0.000 2.647 101 S HA 0.247 5.636 4.470 1.531 0.000 0.284 101 S C 0.566 175.237 174.600 0.119 0.000 1.134 101 S CA -0.530 57.719 58.200 0.083 0.000 1.027 101 S CB 0.765 64.005 63.200 0.067 0.000 1.180 101 S HN 0.443 nan 8.310 nan 0.000 0.521 102 D N 0.649 121.080 120.400 0.051 0.000 2.269 102 D HA -0.032 5.526 4.640 1.531 0.000 0.208 102 D C 1.620 177.953 176.300 0.055 0.000 0.963 102 D CA 0.896 54.923 54.000 0.045 0.000 0.864 102 D CB 0.042 40.857 40.800 0.024 0.000 0.936 102 D HN 0.713 nan 8.370 nan 0.000 0.505 103 Q N -0.338 119.515 119.800 0.089 0.000 2.214 103 Q HA 0.152 5.410 4.340 1.531 0.000 0.229 103 Q C 0.527 176.584 176.000 0.096 0.000 0.835 103 Q CA 0.002 55.852 55.803 0.079 0.000 0.953 103 Q CB 1.224 30.002 28.738 0.066 0.000 1.131 103 Q HN 0.106 nan 8.270 nan 0.000 0.501 104 Q N 0.347 120.248 119.800 0.169 0.000 2.421 104 Q HA 0.550 5.809 4.340 1.531 0.000 0.280 104 Q C -1.698 174.423 176.000 0.202 0.000 1.085 104 Q CA -0.729 55.137 55.803 0.106 0.000 0.807 104 Q CB 3.027 31.768 28.738 0.005 0.000 1.405 104 Q HN 0.151 nan 8.270 nan 0.000 0.419 105 R N 0.916 121.442 120.500 0.044 0.000 2.574 105 R HA 0.733 5.991 4.340 1.531 0.000 0.288 105 R C -1.279 175.021 176.300 0.000 0.000 1.004 105 R CA -0.407 55.787 56.100 0.157 0.000 0.895 105 R CB 1.623 31.990 30.300 0.112 0.000 1.191 105 R HN 0.709 nan 8.270 nan 0.000 0.444 106 G N 2.282 111.185 108.800 0.172 0.000 2.473 106 G HA2 0.547 5.426 3.960 1.531 0.000 0.321 106 G HA3 0.547 5.426 3.960 1.531 0.000 0.321 106 G C -1.318 173.677 174.900 0.159 0.000 1.200 106 G CA -0.553 44.591 45.100 0.074 0.000 0.963 106 G HN 0.695 nan 8.290 nan 0.000 0.483 107 E N -1.247 119.029 120.200 0.127 0.000 2.390 107 E HA 0.642 5.910 4.350 1.531 0.000 0.280 107 E C -1.664 175.060 176.600 0.206 0.000 0.992 107 E CA -1.036 55.494 56.400 0.216 0.000 0.790 107 E CB 1.931 31.787 29.700 0.261 0.000 1.248 107 E HN 0.594 nan 8.360 nan 0.000 0.447 108 S N 0.783 116.606 115.700 0.206 0.000 2.543 108 S HA 0.393 5.781 4.470 1.531 0.000 0.273 108 S C -1.499 172.906 174.600 -0.324 0.000 1.152 108 S CA -0.831 57.351 58.200 -0.029 0.000 0.910 108 S CB 1.655 64.815 63.200 -0.067 0.000 1.105 108 S HN 0.586 nan 8.310 nan 0.000 0.465 109 R N 2.303 122.309 120.500 -0.822 0.000 2.312 109 R HA 0.513 5.771 4.340 1.531 0.000 0.311 109 R C 0.435 176.439 176.300 -0.493 0.000 1.004 109 R CA -0.263 55.194 56.100 -1.072 0.000 0.902 109 R CB 1.012 30.299 30.300 -1.688 0.000 1.073 109 R HN 0.843 nan 8.270 nan 0.000 0.457 110 S N 2.923 118.436 115.700 -0.313 0.000 2.589 110 S HA 0.224 5.612 4.470 1.531 0.000 0.265 110 S C 0.306 174.858 174.600 -0.080 0.000 1.342 110 S CA -0.583 57.544 58.200 -0.123 0.000 1.005 110 S CB 1.137 64.334 63.200 -0.006 0.000 0.909 110 S HN 0.722 nan 8.310 nan 0.000 0.555 111 A N 0.910 123.715 122.820 -0.025 0.000 2.540 111 A HA 0.375 5.613 4.320 1.531 0.000 0.239 111 A C 0.951 178.562 177.584 0.046 0.000 1.061 111 A CA -0.185 51.847 52.037 -0.008 0.000 0.758 111 A CB -1.373 17.629 19.000 0.004 0.000 0.991 111 A HN 1.546 nan 8.150 nan 0.000 0.502 112 C N 2.517 121.849 119.300 0.054 0.000 2.382 112 C HA 0.899 6.278 4.460 1.531 0.000 0.363 112 C C 0.082 175.125 174.990 0.089 0.000 1.213 112 C CA -0.561 58.538 59.018 0.135 0.000 2.363 112 C CB -0.516 27.338 27.740 0.190 0.000 2.397 112 C HN 1.165 nan 8.230 nan 0.000 0.573 116 P HA 0.128 nan 4.420 nan 0.000 0.268 116 P C -2.057 175.246 177.300 0.005 0.000 1.205 116 P CA -0.913 62.204 63.100 0.028 0.000 0.771 116 P CB 0.199 31.903 31.700 0.006 0.000 0.858 117 P HA -0.206 nan 4.420 nan 0.000 0.216 117 P C 1.433 178.723 177.300 -0.017 0.000 1.154 117 P CA 0.968 64.065 63.100 -0.006 0.000 0.865 117 P CB -0.122 31.574 31.700 -0.006 0.000 0.789 118 L N -0.661 120.540 121.223 -0.036 0.000 2.079 118 L HA -0.137 5.121 4.340 1.531 0.000 0.210 118 L C 2.274 179.118 176.870 -0.043 0.000 1.081 118 L CA 1.754 56.565 54.840 -0.050 0.000 0.752 118 L CB -1.105 40.904 42.059 -0.084 0.000 0.896 118 L HN -0.202 nan 8.230 nan 0.000 0.433 119 V N -0.534 119.357 119.914 -0.038 0.000 2.270 119 V HA -0.293 4.746 4.120 1.531 0.000 0.245 119 V C 2.507 178.598 176.094 -0.005 0.000 1.043 119 V CA 2.001 64.291 62.300 -0.016 0.000 1.014 119 V CB -0.542 31.290 31.823 0.015 0.000 0.645 119 V HN 0.420 nan 8.190 nan 0.000 0.447 120 L N -0.248 120.974 121.223 -0.000 0.000 2.042 120 L HA -0.231 5.027 4.340 1.531 0.000 0.210 120 L C 2.563 179.433 176.870 -0.000 0.000 1.076 120 L CA 1.810 56.651 54.840 0.003 0.000 0.749 120 L CB -0.742 41.322 42.059 0.008 0.000 0.893 120 L HN 0.395 nan 8.230 nan 0.000 0.432 121 E N -0.095 120.102 120.200 -0.005 0.000 2.058 121 E HA -0.212 5.057 4.350 1.531 0.000 0.194 121 E C 2.369 178.966 176.600 -0.006 0.000 0.997 121 E CA 1.122 57.519 56.400 -0.005 0.000 0.801 121 E CB -0.094 29.600 29.700 -0.010 0.000 0.746 121 E HN 0.402 nan 8.360 nan 0.000 0.450 122 R N 0.416 120.911 120.500 -0.010 0.000 2.148 122 R HA -0.074 5.185 4.340 1.531 0.000 0.223 122 R C 2.618 178.916 176.300 -0.003 0.000 1.088 122 R CA 0.614 56.709 56.100 -0.008 0.000 0.985 122 R CB -0.415 29.877 30.300 -0.014 0.000 0.880 122 R HN 0.196 nan 8.270 nan 0.000 0.451 123 L N 1.038 122.260 121.223 -0.001 0.000 2.012 123 L HA -0.145 5.114 4.340 1.531 0.000 0.210 123 L C 2.345 179.216 176.870 0.003 0.000 1.073 123 L CA 1.754 56.595 54.840 0.002 0.000 0.748 123 L CB -0.369 41.691 42.059 0.001 0.000 0.891 123 L HN -0.063 nan 8.230 nan 0.000 0.431 124 R N -0.602 119.900 120.500 0.003 0.000 2.303 124 R HA -0.164 5.094 4.340 1.531 0.000 0.225 124 R C 1.843 178.146 176.300 0.004 0.000 1.114 124 R CA 1.258 57.361 56.100 0.005 0.000 1.007 124 R CB -0.055 30.248 30.300 0.006 0.000 0.861 124 R HN 0.543 nan 8.270 nan 0.000 0.471 125 Q N -1.308 118.493 119.800 0.002 0.000 2.392 125 Q HA 0.254 5.513 4.340 1.531 0.000 0.203 125 Q C -0.412 175.590 176.000 0.003 0.000 0.917 125 Q CA 0.332 56.136 55.803 0.002 0.000 0.939 125 Q CB 1.197 29.935 28.738 -0.001 0.000 1.063 125 Q HN 0.303 nan 8.270 nan 0.000 0.516 129 L N 1.155 122.386 121.223 0.015 0.000 2.131 129 L HA -0.097 5.162 4.340 1.531 0.000 0.210 129 L C 2.006 178.894 176.870 0.030 0.000 1.092 129 L CA 2.299 57.150 54.840 0.019 0.000 0.759 129 L CB -0.298 41.767 42.059 0.011 0.000 0.903 129 L HN 0.825 nan 8.230 nan 0.000 0.435 130 G N -0.902 107.913 108.800 0.026 0.000 2.404 130 G HA2 -0.268 4.611 3.960 1.531 0.000 0.215 130 G HA3 -0.268 4.611 3.960 1.531 0.000 0.215 130 G C 1.043 175.965 174.900 0.036 0.000 1.174 130 G CA 0.854 45.971 45.100 0.029 0.000 0.780 130 G HN 0.339 nan 8.290 nan 0.000 0.537 131 D N 0.261 120.677 120.400 0.028 0.000 2.149 131 D HA -0.041 5.517 4.640 1.531 0.000 0.198 131 D C 1.857 178.174 176.300 0.028 0.000 0.990 131 D CA 0.277 54.292 54.000 0.025 0.000 0.839 131 D CB -0.358 40.453 40.800 0.017 0.000 0.948 131 D HN 0.186 nan 8.370 nan 0.000 0.460 135 E N 1.282 121.507 120.200 0.041 0.000 2.072 135 E HA -0.056 5.213 4.350 1.531 0.000 0.190 135 E C 1.734 178.309 176.600 -0.042 0.000 0.982 135 E CA 1.292 57.693 56.400 0.002 0.000 0.803 135 E CB 0.225 29.919 29.700 -0.010 0.000 0.755 135 E HN 0.013 nan 8.360 nan 0.000 0.453 136 V N 0.185 120.038 119.914 -0.101 0.000 2.358 136 V HA -0.173 4.865 4.120 1.531 0.000 0.246 136 V C 1.694 177.540 176.094 -0.414 0.000 1.047 136 V CA 1.575 63.694 62.300 -0.303 0.000 1.035 136 V CB -0.457 31.089 31.823 -0.461 0.000 0.658 136 V HN 0.308 nan 8.190 nan 0.000 0.452 137 F N 0.088 120.035 119.950 -0.005 0.000 2.754 137 F HA 0.516 5.962 4.527 1.532 0.000 0.297 137 F C 1.565 177.364 175.800 -0.000 0.000 1.122 137 F CA 0.548 58.546 58.000 -0.003 0.000 1.400 137 F CB -0.472 38.524 39.000 -0.006 0.000 1.117 137 F HN 0.273 nan 8.300 nan 0.000 0.587 147 G N -0.038 108.690 108.800 -0.119 0.000 2.804 147 G HA2 0.229 5.107 3.960 1.531 0.000 0.230 147 G HA3 0.229 5.107 3.960 1.531 0.000 0.230 147 G C 1.306 176.092 174.900 -0.190 0.000 1.386 147 G CA 0.859 45.873 45.100 -0.143 0.000 0.875 147 G HN 1.545 nan 8.290 nan 0.000 0.557 148 A N -0.687 122.035 122.820 -0.164 0.000 1.917 148 A HA -0.066 5.172 4.320 1.531 0.000 0.219 148 A C 2.624 180.072 177.584 -0.227 0.000 1.182 148 A CA 2.623 54.547 52.037 -0.190 0.000 0.633 148 A CB -0.466 18.486 19.000 -0.080 0.000 0.819 148 A HN 1.118 nan 8.150 nan 0.000 0.448 149 I N -0.428 120.030 120.570 -0.185 0.000 2.163 149 I HA -0.241 4.847 4.170 1.531 0.000 0.243 149 I C 2.713 178.674 176.117 -0.259 0.000 1.085 149 I CA 1.235 62.429 61.300 -0.176 0.000 1.347 149 I CB -0.652 37.260 38.000 -0.146 0.000 1.044 149 I HN 0.408 nan 8.210 nan 0.000 0.408 150 G N 0.928 109.530 108.800 -0.330 0.000 2.433 150 G HA2 -0.201 4.677 3.960 1.531 0.000 0.216 150 G HA3 -0.201 4.677 3.960 1.531 0.000 0.216 150 G C 1.687 176.070 174.900 -0.861 0.000 1.186 150 G CA 0.608 45.352 45.100 -0.594 0.000 0.779 150 G HN 0.252 nan 8.290 nan 0.000 0.543 151 L N -0.105 120.754 121.223 -0.606 0.000 1.990 151 L HA -0.088 5.171 4.340 1.531 0.000 0.213 151 L C 2.934 179.518 176.870 -0.476 0.000 1.072 151 L CA 0.957 55.442 54.840 -0.591 0.000 0.755 151 L CB -0.450 41.088 42.059 -0.868 0.000 0.889 151 L HN 0.182 nan 8.230 nan 0.000 0.432 152 L N -0.754 120.235 121.223 -0.391 0.000 2.217 152 L HA -0.115 5.144 4.340 1.531 0.000 0.211 152 L C 2.290 179.096 176.870 -0.107 0.000 1.107 152 L CA 1.437 56.168 54.840 -0.182 0.000 0.783 152 L CB -0.646 41.355 42.059 -0.096 0.000 0.919 152 L HN 0.446 nan 8.230 nan 0.000 0.442 153 T N -4.093 110.369 114.554 -0.153 0.000 3.122 153 T HA 0.129 5.398 4.350 1.531 0.000 0.250 153 T C 0.878 175.560 174.700 -0.030 0.000 1.067 153 T CA -0.520 61.549 62.100 -0.051 0.000 0.966 153 T CB -0.034 68.814 68.868 -0.033 0.000 1.002 153 T HN 0.227 nan 8.240 nan 0.000 0.542 154 R N 1.698 122.111 120.500 -0.145 0.000 3.405 154 R HA -0.212 5.046 4.340 1.531 0.000 0.258 154 R C -0.356 175.814 176.300 -0.216 0.000 1.030 154 R CA 0.851 56.871 56.100 -0.133 0.000 0.691 154 R CB -2.620 27.671 30.300 -0.016 0.000 1.093 154 R HN 0.714 nan 8.270 nan 0.000 0.448 155 H N -3.168 115.775 119.070 -0.211 0.000 3.211 155 H HA -0.180 5.294 4.556 1.530 0.000 0.240 155 H C 1.157 176.335 175.328 -0.251 0.000 1.148 155 H CA 1.382 57.297 56.048 -0.222 0.000 1.160 155 H CB -1.116 28.522 29.762 -0.207 0.000 1.232 155 H HN 0.572 nan 8.280 nan 0.000 0.321 156 H N 0.039 119.104 119.070 -0.008 0.000 2.462 156 H HA 0.186 5.660 4.556 1.530 0.000 0.292 156 H C 1.413 176.726 175.328 -0.024 0.000 1.049 156 H CA 1.017 57.059 56.048 -0.010 0.000 1.334 156 H CB 0.672 30.424 29.762 -0.017 0.000 1.404 156 H HN 0.254 nan 8.280 nan 0.000 0.544 157 L N -0.011 121.228 121.223 0.027 0.000 2.350 157 L HA 0.344 5.602 4.340 1.531 0.000 0.260 157 L C 0.213 177.038 176.870 -0.075 0.000 1.015 157 L CA -0.746 54.085 54.840 -0.016 0.000 0.821 157 L CB 2.507 44.557 42.059 -0.015 0.000 1.370 157 L HN 0.013 nan 8.230 nan 0.000 0.416 158 T N -3.376 111.134 114.554 -0.073 0.000 2.907 158 T HA 0.361 5.629 4.350 1.531 0.000 0.290 158 T C 0.663 175.269 174.700 -0.158 0.000 1.066 158 T CA -0.777 61.256 62.100 -0.112 0.000 1.012 158 T CB 2.112 70.939 68.868 -0.069 0.000 1.184 158 T HN 0.669 nan 8.240 nan 0.000 0.522 159 R N 0.607 120.967 120.500 -0.233 0.000 2.096 159 R HA -0.153 5.106 4.340 1.531 0.000 0.240 159 R C 2.374 178.414 176.300 -0.434 0.000 1.139 159 R CA 2.489 58.334 56.100 -0.425 0.000 0.952 159 R CB -0.824 29.170 30.300 -0.511 0.000 0.854 159 R HN 0.801 nan 8.270 nan 0.000 0.436 160 S N -0.447 115.104 115.700 -0.248 0.000 2.382 160 S HA -0.160 5.228 4.470 1.531 0.000 0.228 160 S C 2.110 176.693 174.600 -0.029 0.000 1.027 160 S CA 1.589 59.713 58.200 -0.126 0.000 0.991 160 S CB -0.805 62.341 63.200 -0.090 0.000 0.823 160 S HN 0.636 nan 8.310 nan 0.000 0.469 161 T N -0.204 114.322 114.554 -0.045 0.000 2.904 161 T HA 0.079 5.348 4.350 1.531 0.000 0.267 161 T C 1.760 176.503 174.700 0.073 0.000 1.059 161 T CA 1.002 63.106 62.100 0.007 0.000 1.137 161 T CB -0.786 68.071 68.868 -0.019 0.000 0.879 161 T HN 0.244 nan 8.240 nan 0.000 0.467 162 V N 0.134 120.075 119.914 0.044 0.000 2.379 162 V HA -0.041 4.998 4.120 1.531 0.000 0.245 162 V C 2.494 178.727 176.094 0.231 0.000 1.044 162 V CA 1.144 63.505 62.300 0.101 0.000 1.036 162 V CB -0.891 30.974 31.823 0.070 0.000 0.664 162 V HN 0.386 nan 8.190 nan 0.000 0.453 163 Y N 0.240 120.557 120.300 0.028 0.000 2.293 163 Y HA -0.179 5.289 4.550 1.530 0.000 0.291 163 Y C 2.613 178.540 175.900 0.045 0.000 1.137 163 Y CA 1.377 59.495 58.100 0.029 0.000 1.202 163 Y CB -1.177 37.302 38.460 0.031 0.000 0.990 163 Y HN 0.440 nan 8.280 nan 0.000 0.537 164 H N 0.131 119.275 119.070 0.124 0.000 2.319 164 H HA -0.152 5.325 4.556 1.535 0.000 0.299 164 H C 2.072 177.402 175.328 0.004 0.000 1.092 164 H CA 2.317 58.389 56.048 0.039 0.000 1.302 164 H CB 0.037 29.807 29.762 0.012 0.000 1.373 164 H HN 0.314 nan 8.280 nan 0.000 0.497 165 Q N -0.440 119.387 119.800 0.044 0.000 2.061 165 Q HA -0.153 5.106 4.340 1.531 0.000 0.204 165 Q C 2.569 178.519 176.000 -0.084 0.000 0.984 165 Q CA 1.304 57.078 55.803 -0.047 0.000 0.846 165 Q CB -0.243 28.498 28.738 0.005 0.000 0.902 165 Q HN 0.616 nan 8.270 nan 0.000 0.421 166 A N 0.848 123.640 122.820 -0.046 0.000 1.930 166 A HA -0.130 5.108 4.320 1.531 0.000 0.217 166 A C 2.108 179.636 177.584 -0.094 0.000 1.175 166 A CA 0.947 52.935 52.037 -0.080 0.000 0.627 166 A CB -0.596 18.346 19.000 -0.096 0.000 0.815 166 A HN 0.260 nan 8.150 nan 0.000 0.443 167 L N -0.590 120.574 121.223 -0.098 0.000 2.046 167 L HA -0.165 5.093 4.340 1.531 0.000 0.208 167 L C 2.459 179.208 176.870 -0.201 0.000 1.077 167 L CA 1.212 55.980 54.840 -0.121 0.000 0.747 167 L CB -0.433 41.572 42.059 -0.091 0.000 0.896 167 L HN 0.382 nan 8.230 nan 0.000 0.432 168 I N -0.397 120.011 120.570 -0.270 0.000 2.226 168 I HA -0.324 4.764 4.170 1.531 0.000 0.245 168 I C 2.372 178.374 176.117 -0.192 0.000 1.100 168 I CA 1.357 62.481 61.300 -0.293 0.000 1.374 168 I CB -0.221 37.578 38.000 -0.335 0.000 1.057 168 I HN 0.229 nan 8.210 nan 0.000 0.413 169 L N 0.478 121.615 121.223 -0.143 0.000 2.083 169 L HA -0.172 5.087 4.340 1.531 0.000 0.209 169 L C 2.732 179.554 176.870 -0.081 0.000 1.083 169 L CA 1.180 55.959 54.840 -0.101 0.000 0.752 169 L CB -0.666 41.344 42.059 -0.083 0.000 0.899 169 L HN 0.229 nan 8.230 nan 0.000 0.433 170 A N -0.692 122.093 122.820 -0.058 0.000 2.121 170 A HA -0.099 5.140 4.320 1.531 0.000 0.218 170 A C 1.974 179.597 177.584 0.065 0.000 1.154 170 A CA 0.978 53.022 52.037 0.013 0.000 0.679 170 A CB -0.280 18.752 19.000 0.053 0.000 0.795 170 A HN 0.266 nan 8.150 nan 0.000 0.458 171 L N -0.400 120.818 121.223 -0.007 0.000 2.558 171 L HA 0.179 5.437 4.340 1.531 0.000 0.225 171 L C 1.960 178.881 176.870 0.086 0.000 1.128 171 L CA 0.555 55.456 54.840 0.102 0.000 0.868 171 L CB -0.866 41.089 42.059 -0.175 0.000 1.006 171 L HN 0.382 nan 8.230 nan 0.000 0.454 172 I N 0.849 121.360 120.570 -0.099 0.000 2.145 172 I HA -0.297 4.791 4.170 1.531 0.000 0.244 172 I C -0.331 175.544 176.117 -0.404 0.000 1.075 172 I CA 1.666 62.840 61.300 -0.211 0.000 1.332 172 I CB -1.149 36.710 38.000 -0.235 0.000 1.033 172 I HN 0.218 nan 8.210 nan 0.000 0.410 173 P HA -0.156 nan 4.420 nan 0.000 0.219 173 P C 1.378 178.424 177.300 -0.422 0.000 1.146 173 P CA 1.547 64.126 63.100 -0.869 0.000 0.808 173 P CB -0.073 31.078 31.700 -0.914 0.000 0.779 174 F N -1.544 118.414 119.950 0.013 0.000 2.234 174 F HA 0.025 5.447 4.527 1.493 0.000 0.296 174 F C 2.181 178.109 175.800 0.214 0.000 1.089 174 F CA 0.767 58.867 58.000 0.168 0.000 1.343 174 F CB -1.145 38.014 39.000 0.265 0.000 1.040 174 F HN -0.183 nan 8.300 nan 0.000 0.498 175 I N -0.121 120.635 120.570 0.309 0.000 2.546 175 I HA -0.184 4.904 4.170 1.531 0.000 0.255 175 I C 0.330 176.566 176.117 0.198 0.000 1.163 175 I CA 1.126 62.570 61.300 0.239 0.000 1.457 175 I CB -0.268 37.784 38.000 0.086 0.000 1.092 175 I HN 0.125 nan 8.210 nan 0.000 0.434 176 N N 1.023 119.834 118.700 0.185 0.000 2.679 176 N HA 0.162 5.821 4.740 1.531 0.000 0.302 176 N C -1.981 173.697 175.510 0.280 0.000 1.941 176 N CA -0.818 52.391 53.050 0.265 0.000 0.875 176 N CB 0.706 39.426 38.487 0.388 0.000 1.278 176 N HN 0.101 nan 8.380 nan 0.000 0.490 177 P HA -0.157 nan 4.420 nan 0.000 0.219 177 P C 0.704 178.052 177.300 0.080 0.000 1.146 177 P CA 1.471 64.654 63.100 0.138 0.000 0.808 177 P CB 0.451 32.220 31.700 0.115 0.000 0.779 178 E N -0.938 119.257 120.200 -0.009 0.000 2.204 178 E HA -0.174 5.095 4.350 1.531 0.000 0.195 178 E C 1.754 178.190 176.600 -0.274 0.000 0.990 178 E CA 1.226 57.515 56.400 -0.185 0.000 0.821 178 E CB -1.305 28.178 29.700 -0.361 0.000 0.750 178 E HN 0.513 nan 8.360 nan 0.000 0.477 179 H N -1.583 117.502 119.070 0.024 0.000 2.622 179 H HA 0.209 5.680 4.556 1.524 0.000 0.269 179 H C -0.309 174.762 175.328 -0.429 0.000 0.977 179 H CA 0.231 56.170 56.048 -0.182 0.000 1.179 179 H CB 0.379 30.014 29.762 -0.212 0.000 1.458 179 H HN 0.156 nan 8.280 nan 0.000 0.531 180 Y N 0.128 120.460 120.300 0.054 0.000 2.333 180 Y HA 0.549 6.020 4.550 1.536 0.000 0.324 180 Y C -2.050 173.834 175.900 -0.028 0.000 1.033 180 Y CA -0.898 57.202 58.100 0.000 0.000 1.224 180 Y CB 2.438 40.872 38.460 -0.042 0.000 1.120 180 Y HN 0.030 nan 8.280 nan 0.000 0.457 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.129 63.100 0.048 0.000 0.800 181 P CB 0.000 31.726 31.700 0.044 0.000 0.726