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 3dos_1_C DATA FIRST_RESID 15 DATA SEQUENCE EPARITLTYK EGAPITIMDN GNIDTELLVG TLTLGGYKTG TTSTSVNFTD DATA SEQUENCE AAGDPMYLTF TSQDGNNHQF TTKVIGKDSR DFDISPKVNG ENLVGDDVVL DATA SEQUENCE ATGSQDFFVR SIGSKGGKLA AGKYTDAVTV TVSNQ 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.599 176.600 -0.002 0.000 1.382 15 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 15 E CB 0.000 nan 29.700 nan 0.000 0.812 16 P HA 0.632 nan 4.420 nan 0.000 0.271 16 P C -0.125 177.175 177.300 0.000 0.000 1.218 16 P CA 0.274 63.374 63.100 0.000 0.000 0.780 16 P CB 0.929 32.629 31.700 0.001 0.000 0.901 17 A N 2.738 125.559 122.820 0.002 0.000 2.565 17 A HA 0.146 4.466 4.320 0.001 0.000 0.237 17 A C 0.316 177.903 177.584 0.006 0.000 1.053 17 A CA 0.328 52.368 52.037 0.004 0.000 0.755 17 A CB -0.278 18.728 19.000 0.011 0.000 0.980 17 A HN 0.585 nan 8.150 nan 0.000 0.506 18 R N 2.370 122.872 120.500 0.004 0.000 2.514 18 R HA 0.361 4.701 4.340 0.001 0.000 0.296 18 R C -1.060 175.248 176.300 0.014 0.000 1.012 18 R CA -0.775 55.329 56.100 0.008 0.000 0.897 18 R CB 1.008 31.310 30.300 0.004 0.000 1.184 18 R HN 0.676 nan 8.270 nan 0.000 0.440 19 I N 3.719 124.306 120.570 0.028 0.000 2.496 19 I HA 0.079 4.249 4.170 0.001 0.000 0.285 19 I C 0.957 177.102 176.117 0.046 0.000 1.080 19 I CA 0.347 61.677 61.300 0.050 0.000 1.404 19 I CB 0.944 38.977 38.000 0.055 0.000 1.403 19 I HN 0.624 nan 8.210 nan 0.000 0.539 20 T N 4.736 119.325 114.554 0.058 0.000 2.918 20 T HA 0.723 5.073 4.350 0.001 0.000 0.286 20 T C -0.671 174.095 174.700 0.110 0.000 1.026 20 T CA -0.848 61.291 62.100 0.065 0.000 1.031 20 T CB 2.260 71.154 68.868 0.043 0.000 1.046 20 T HN 0.305 nan 8.240 nan 0.000 0.479 21 L N 2.700 123.992 121.223 0.115 0.000 2.491 21 L HA 0.604 4.945 4.340 0.001 0.000 0.267 21 L C -0.009 176.950 176.870 0.147 0.000 0.971 21 L CA -0.007 54.931 54.840 0.164 0.000 0.857 21 L CB 1.666 43.830 42.059 0.174 0.000 1.226 21 L HN 1.208 nan 8.230 nan 0.000 0.408 22 T N 1.200 115.853 114.554 0.164 0.000 2.919 22 T HA 0.734 5.084 4.350 0.001 0.000 0.282 22 T C -1.115 173.741 174.700 0.260 0.000 1.020 22 T CA -0.655 61.547 62.100 0.170 0.000 0.994 22 T CB 1.873 70.814 68.868 0.120 0.000 1.180 22 T HN 0.446 nan 8.240 nan 0.000 0.566 23 Y N -0.322 120.021 120.300 0.072 0.000 2.479 23 Y HA 0.591 5.142 4.550 0.001 0.000 0.338 23 Y C -1.135 174.810 175.900 0.076 0.000 1.055 23 Y CA -1.055 57.091 58.100 0.077 0.000 1.023 23 Y CB 1.863 40.370 38.460 0.079 0.000 1.287 23 Y HN 0.914 nan 8.280 nan 0.000 0.447 24 K N 5.236 125.323 120.400 -0.522 0.000 2.450 24 K HA 0.248 4.569 4.320 0.001 0.000 0.257 24 K C -1.029 175.110 176.600 -0.768 0.000 0.953 24 K CA -0.581 55.434 56.287 -0.453 0.000 0.844 24 K CB 1.406 33.796 32.500 -0.183 0.000 1.103 24 K HN 0.913 nan 8.250 nan 0.000 0.429 25 E N 2.593 122.500 120.200 -0.489 0.000 2.360 25 E HA 0.146 4.496 4.350 0.001 0.000 0.269 25 E C 0.043 176.577 176.600 -0.110 0.000 1.022 25 E CA -0.173 56.094 56.400 -0.222 0.000 0.887 25 E CB 0.782 30.541 29.700 0.098 0.000 0.990 25 E HN 0.778 nan 8.360 nan 0.000 0.426 26 G N 2.484 111.252 108.800 -0.053 0.000 2.509 26 G HA2 0.455 4.416 3.960 0.001 0.000 0.269 26 G HA3 0.455 4.416 3.960 0.001 0.000 0.269 26 G C -0.453 174.437 174.900 -0.017 0.000 1.416 26 G CA -0.077 45.004 45.100 -0.031 0.000 1.052 26 G HN 0.743 nan 8.290 nan 0.000 0.542 27 A N 0.440 123.244 122.820 -0.027 0.000 2.483 27 A HA 0.503 4.823 4.320 0.001 0.000 0.238 27 A C -1.582 175.981 177.584 -0.035 0.000 1.070 27 A CA -0.611 51.408 52.037 -0.030 0.000 0.770 27 A CB -0.446 18.530 19.000 -0.040 0.000 1.008 27 A HN 0.498 nan 8.150 nan 0.000 0.497 28 P HA 0.156 nan 4.420 nan 0.000 0.267 28 P C -0.651 176.597 177.300 -0.086 0.000 1.200 28 P CA 0.109 63.183 63.100 -0.042 0.000 0.772 28 P CB 0.328 32.014 31.700 -0.025 0.000 0.855 29 I N 1.998 122.488 120.570 -0.135 0.000 2.331 29 I HA 0.149 4.319 4.170 0.001 0.000 0.292 29 I C 0.728 176.737 176.117 -0.179 0.000 0.998 29 I CA -0.202 60.979 61.300 -0.198 0.000 1.267 29 I CB 0.615 38.404 38.000 -0.351 0.000 1.386 29 I HN 0.188 nan 8.210 nan 0.000 0.476 30 T N 7.308 121.772 114.554 -0.150 0.000 2.761 30 T HA 0.435 4.785 4.350 0.001 0.000 0.296 30 T C 0.591 175.203 174.700 -0.147 0.000 0.934 30 T CA -0.240 61.786 62.100 -0.123 0.000 1.091 30 T CB 0.386 69.200 68.868 -0.091 0.000 0.896 30 T HN 0.259 nan 8.240 nan 0.000 0.515 31 I N 4.235 124.722 120.570 -0.138 0.000 2.496 31 I HA 0.149 4.319 4.170 0.001 0.000 0.285 31 I C 0.784 176.842 176.117 -0.098 0.000 1.080 31 I CA -0.172 61.047 61.300 -0.135 0.000 1.404 31 I CB 0.581 38.506 38.000 -0.124 0.000 1.403 31 I HN 0.462 nan 8.210 nan 0.000 0.539 32 M N 4.224 123.768 119.600 -0.094 0.000 2.227 32 M HA 0.076 4.556 4.480 0.001 0.000 0.316 32 M C 1.072 177.339 176.300 -0.056 0.000 1.144 32 M CA -0.128 55.129 55.300 -0.070 0.000 1.121 32 M CB 0.504 33.063 32.600 -0.069 0.000 1.440 32 M HN 0.478 nan 8.290 nan 0.000 0.473 33 D N 0.765 121.139 120.400 -0.043 0.000 2.218 33 D HA -0.157 4.483 4.640 0.001 0.000 0.204 33 D C 1.341 177.623 176.300 -0.030 0.000 0.976 33 D CA 1.337 55.317 54.000 -0.034 0.000 0.853 33 D CB -0.014 40.770 40.800 -0.027 0.000 0.939 33 D HN 0.658 nan 8.370 nan 0.000 0.481 34 N N -0.325 118.356 118.700 -0.031 0.000 2.571 34 N HA -0.012 4.729 4.740 0.001 0.000 0.189 34 N C 1.427 176.921 175.510 -0.027 0.000 1.154 34 N CA 1.191 54.226 53.050 -0.026 0.000 0.907 34 N CB -0.414 38.059 38.487 -0.024 0.000 0.977 34 N HN 0.157 nan 8.380 nan 0.000 0.449 35 G N -1.030 107.746 108.800 -0.040 0.000 2.148 35 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 35 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 35 G C -0.097 174.768 174.900 -0.059 0.000 0.981 35 G CA 0.294 45.365 45.100 -0.048 0.000 0.670 35 G HN 0.675 nan 8.290 nan 0.000 0.528 36 N N 0.090 118.750 118.700 -0.066 0.000 2.563 36 N HA 0.792 5.533 4.740 0.001 0.000 0.288 36 N C 0.438 175.870 175.510 -0.131 0.000 1.246 36 N CA -0.443 52.557 53.050 -0.083 0.000 0.946 36 N CB 1.102 39.553 38.487 -0.059 0.000 1.213 36 N HN 0.716 nan 8.380 nan 0.000 0.578 37 I N -2.240 118.230 120.570 -0.166 0.000 2.846 37 I HA 0.537 4.707 4.170 0.001 0.000 0.307 37 I C -0.276 175.746 176.117 -0.159 0.000 1.053 37 I CA -0.953 60.220 61.300 -0.212 0.000 1.050 37 I CB 1.660 39.437 38.000 -0.371 0.000 1.239 37 I HN 0.207 nan 8.210 nan 0.000 0.439 38 D N 2.933 123.245 120.400 -0.147 0.000 2.400 38 D HA 0.170 4.811 4.640 0.001 0.000 0.238 38 D C -0.045 176.194 176.300 -0.102 0.000 1.157 38 D CA 0.371 54.307 54.000 -0.107 0.000 0.889 38 D CB 1.244 41.986 40.800 -0.096 0.000 1.199 38 D HN 0.780 nan 8.370 nan 0.000 0.436 39 T N -0.061 114.453 114.554 -0.067 0.000 2.882 39 T HA 0.294 4.645 4.350 0.001 0.000 0.287 39 T C 0.376 175.054 174.700 -0.037 0.000 1.014 39 T CA -0.597 61.477 62.100 -0.044 0.000 1.049 39 T CB 1.226 70.081 68.868 -0.023 0.000 1.001 39 T HN 0.434 nan 8.240 nan 0.000 0.525 40 E N -0.937 119.254 120.200 -0.015 0.000 3.763 40 E HA -0.148 4.203 4.350 0.001 0.000 0.319 40 E C -0.189 176.395 176.600 -0.028 0.000 0.804 40 E CA 0.357 56.753 56.400 -0.006 0.000 1.196 40 E CB -1.967 27.727 29.700 -0.009 0.000 1.607 40 E HN 0.751 nan 8.360 nan 0.000 0.431 41 L N 1.146 122.341 121.223 -0.047 0.000 2.426 41 L HA 0.130 4.470 4.340 0.001 0.000 0.271 41 L C 0.949 177.798 176.870 -0.035 0.000 1.169 41 L CA -0.562 54.240 54.840 -0.064 0.000 0.836 41 L CB 0.135 42.130 42.059 -0.107 0.000 1.112 41 L HN 0.012 nan 8.230 nan 0.000 0.465 42 L N 4.260 125.460 121.223 -0.039 0.000 2.433 42 L HA 0.071 4.411 4.340 0.001 0.000 0.284 42 L C 0.717 177.595 176.870 0.013 0.000 1.120 42 L CA 0.573 55.413 54.840 -0.000 0.000 0.879 42 L CB 0.949 42.986 42.059 -0.037 0.000 1.232 42 L HN 0.429 nan 8.230 nan 0.000 0.454 43 V N 4.544 124.492 119.914 0.056 0.000 2.407 43 V HA 0.322 4.443 4.120 0.001 0.000 0.245 43 V C 1.271 177.440 176.094 0.124 0.000 1.041 43 V CA 1.258 63.591 62.300 0.055 0.000 1.040 43 V CB -0.885 30.967 31.823 0.048 0.000 0.671 43 V HN 0.949 nan 8.190 nan 0.000 0.455 44 G N -1.445 107.454 108.800 0.165 0.000 2.342 44 G HA2 0.465 4.426 3.960 0.001 0.000 0.297 44 G HA3 0.465 4.426 3.960 0.001 0.000 0.297 44 G C -1.338 173.626 174.900 0.108 0.000 1.313 44 G CA -0.145 44.968 45.100 0.022 0.000 0.830 44 G HN -0.065 nan 8.290 nan 0.000 0.506 45 T N 1.015 115.510 114.554 -0.100 0.000 2.840 45 T HA 0.572 4.923 4.350 0.001 0.000 0.287 45 T C -0.196 174.537 174.700 0.055 0.000 0.991 45 T CA -0.291 61.834 62.100 0.043 0.000 0.964 45 T CB 1.238 70.142 68.868 0.061 0.000 0.954 45 T HN 0.453 nan 8.240 nan 0.000 0.438 46 L N 2.957 124.282 121.223 0.170 0.000 2.312 46 L HA 0.489 4.829 4.340 0.001 0.000 0.281 46 L C 0.364 177.343 176.870 0.181 0.000 1.070 46 L CA -0.430 54.556 54.840 0.244 0.000 0.805 46 L CB 1.098 43.260 42.059 0.172 0.000 1.174 46 L HN 0.598 nan 8.230 nan 0.000 0.434 47 T N 4.371 119.038 114.554 0.189 0.000 2.772 47 T HA 0.437 4.788 4.350 0.001 0.000 0.288 47 T C -0.537 174.305 174.700 0.237 0.000 0.994 47 T CA -0.371 61.821 62.100 0.153 0.000 0.951 47 T CB 1.238 70.154 68.868 0.079 0.000 0.933 47 T HN 0.197 nan 8.240 nan 0.000 0.447 48 L N 3.731 125.151 121.223 0.327 0.000 2.295 48 L HA 0.829 5.169 4.340 0.001 0.000 0.285 48 L C 0.264 177.314 176.870 0.300 0.000 1.035 48 L CA 0.313 55.384 54.840 0.386 0.000 0.806 48 L CB 0.762 43.181 42.059 0.599 0.000 1.214 48 L HN 0.760 nan 8.230 nan 0.000 0.426 49 G N 1.416 110.310 108.800 0.157 0.000 2.766 49 G HA2 0.532 4.492 3.960 0.001 0.000 0.288 49 G HA3 0.532 4.492 3.960 0.001 0.000 0.288 49 G C 0.140 174.949 174.900 -0.152 0.000 1.408 49 G CA -0.291 44.746 45.100 -0.105 0.000 0.852 49 G HN 1.241 nan 8.290 nan 0.000 0.487 50 G N -1.810 106.791 108.800 -0.332 0.000 2.157 50 G HA2 -0.090 3.870 3.960 0.001 0.000 0.248 50 G HA3 -0.090 3.870 3.960 0.001 0.000 0.248 50 G C 0.228 175.056 174.900 -0.119 0.000 0.979 50 G CA 1.009 46.003 45.100 -0.177 0.000 0.650 50 G HN 1.800 nan 8.290 nan 0.000 0.529 51 Y N -0.315 119.995 120.300 0.016 0.000 2.403 51 Y HA 0.796 5.347 4.550 0.001 0.000 0.323 51 Y C 0.708 176.613 175.900 0.008 0.000 1.226 51 Y CA -1.946 56.160 58.100 0.010 0.000 1.235 51 Y CB 0.708 39.177 38.460 0.015 0.000 1.248 51 Y HN 0.234 nan 8.280 nan 0.000 0.489 52 K N 0.867 121.409 120.400 0.236 0.000 2.397 52 K HA 0.083 4.403 4.320 0.001 0.000 0.265 52 K C -0.467 176.254 176.600 0.202 0.000 0.982 52 K CA 0.047 56.423 56.287 0.150 0.000 0.931 52 K CB 0.277 32.833 32.500 0.095 0.000 0.943 52 K HN 0.924 nan 8.250 nan 0.000 0.501 53 T N 1.261 115.886 114.554 0.118 0.000 2.916 53 T HA 0.293 4.644 4.350 0.001 0.000 0.303 53 T C 1.055 175.808 174.700 0.089 0.000 1.025 53 T CA 0.065 62.232 62.100 0.112 0.000 1.142 53 T CB 0.899 69.805 68.868 0.064 0.000 0.947 53 T HN 0.849 nan 8.240 nan 0.000 0.544 54 G N 2.513 111.363 108.800 0.085 0.000 2.175 54 G HA2 -0.273 3.687 3.960 0.001 0.000 0.244 54 G HA3 -0.273 3.687 3.960 0.001 0.000 0.244 54 G C 0.282 175.192 174.900 0.017 0.000 0.982 54 G CA -0.101 45.025 45.100 0.044 0.000 0.641 54 G HN 0.940 nan 8.290 nan 0.000 0.527 55 T N 2.557 117.120 114.554 0.014 0.000 2.831 55 T HA 0.441 4.791 4.350 0.001 0.000 0.291 55 T C 1.074 175.700 174.700 -0.123 0.000 0.981 55 T CA 0.999 63.052 62.100 -0.078 0.000 1.174 55 T CB 0.874 69.642 68.868 -0.166 0.000 0.929 55 T HN 0.940 nan 8.240 nan 0.000 0.532 56 T N -0.210 114.292 114.554 -0.088 0.000 2.881 56 T HA 0.343 4.693 4.350 0.001 0.000 0.278 56 T C 1.745 176.402 174.700 -0.072 0.000 0.982 56 T CA -0.415 61.647 62.100 -0.063 0.000 0.989 56 T CB 1.214 70.062 68.868 -0.035 0.000 1.058 56 T HN 0.453 nan 8.240 nan 0.000 0.529 57 S N 0.030 115.717 115.700 -0.021 0.000 2.419 57 S HA -0.147 4.324 4.470 0.001 0.000 0.233 57 S C 1.957 176.537 174.600 -0.032 0.000 1.016 57 S CA 1.300 59.509 58.200 0.016 0.000 0.974 57 S CB -1.530 61.721 63.200 0.086 0.000 0.786 57 S HN 1.036 nan 8.310 nan 0.000 0.492 58 T N -1.627 112.903 114.554 -0.039 0.000 3.118 58 T HA 0.202 4.552 4.350 0.001 0.000 0.260 58 T C 1.523 176.179 174.700 -0.073 0.000 1.139 58 T CA 0.801 62.870 62.100 -0.052 0.000 1.085 58 T CB -0.420 68.426 68.868 -0.037 0.000 0.934 58 T HN 0.310 nan 8.240 nan 0.000 0.518 59 S N 0.448 116.095 115.700 -0.088 0.000 2.593 59 S HA 0.297 4.767 4.470 0.001 0.000 0.217 59 S C 0.376 174.889 174.600 -0.145 0.000 0.966 59 S CA -0.340 57.800 58.200 -0.101 0.000 0.914 59 S CB 0.088 63.231 63.200 -0.095 0.000 0.776 59 S HN 0.435 nan 8.310 nan 0.000 0.523 60 V N 3.053 122.858 119.914 -0.181 0.000 2.384 60 V HA 0.486 4.606 4.120 0.001 0.000 0.287 60 V C -0.470 175.420 176.094 -0.340 0.000 1.020 60 V CA -0.910 61.211 62.300 -0.298 0.000 0.850 60 V CB 1.471 33.096 31.823 -0.330 0.000 0.987 60 V HN 0.136 nan 8.190 nan 0.000 0.436 61 N N 3.784 122.242 118.700 -0.403 0.000 2.491 61 N HA 0.478 5.218 4.740 0.001 0.000 0.274 61 N C -1.309 173.964 175.510 -0.395 0.000 1.023 61 N CA -0.449 52.418 53.050 -0.304 0.000 0.902 61 N CB 0.925 39.305 38.487 -0.177 0.000 1.267 61 N HN 0.417 nan 8.380 nan 0.000 0.503 62 F N 1.694 121.555 119.950 -0.148 0.000 2.424 62 F HA 0.327 4.854 4.527 0.001 0.000 0.356 62 F C 1.229 176.966 175.800 -0.106 0.000 1.110 62 F CA -0.321 57.599 58.000 -0.132 0.000 1.161 62 F CB 1.138 40.042 39.000 -0.159 0.000 1.115 62 F HN 0.274 nan 8.300 nan 0.000 0.507 63 T N -0.215 114.374 114.554 0.058 0.000 2.908 63 T HA 0.751 5.101 4.350 0.001 0.000 0.290 63 T C -1.071 173.627 174.700 -0.004 0.000 1.034 63 T CA -0.855 61.250 62.100 0.009 0.000 1.010 63 T CB 2.368 71.222 68.868 -0.023 0.000 1.068 63 T HN 0.504 nan 8.240 nan 0.000 0.481 64 D N 0.298 120.683 120.400 -0.025 0.000 2.610 64 D HA 0.587 5.228 4.640 0.001 0.000 0.271 64 D C 1.158 177.432 176.300 -0.044 0.000 1.174 64 D CA -0.597 53.371 54.000 -0.053 0.000 0.949 64 D CB 1.030 41.774 40.800 -0.093 0.000 1.430 64 D HN 0.649 nan 8.370 nan 0.000 0.467 65 A N 0.386 123.174 122.820 -0.054 0.000 1.877 65 A HA 0.140 4.460 4.320 0.001 0.000 0.216 65 A C 2.159 179.725 177.584 -0.030 0.000 1.186 65 A CA 2.751 54.763 52.037 -0.041 0.000 0.620 65 A CB -1.410 17.562 19.000 -0.048 0.000 0.822 65 A HN 0.835 nan 8.150 nan 0.000 0.443 66 A N -1.484 121.317 122.820 -0.033 0.000 1.958 66 A HA 0.153 4.473 4.320 0.001 0.000 0.221 66 A C 2.367 179.951 177.584 0.001 0.000 1.178 66 A CA 2.122 54.151 52.037 -0.013 0.000 0.642 66 A CB -1.424 17.571 19.000 -0.008 0.000 0.816 66 A HN 2.094 nan 8.150 nan 0.000 0.453 67 G N -0.909 107.890 108.800 -0.002 0.000 2.166 67 G HA2 -0.311 3.649 3.960 0.001 0.000 0.260 67 G HA3 -0.311 3.649 3.960 0.001 0.000 0.260 67 G C 0.024 174.936 174.900 0.019 0.000 0.986 67 G CA 0.672 45.774 45.100 0.003 0.000 0.683 67 G HN 0.743 nan 8.290 nan 0.000 0.527 68 D N 1.312 121.739 120.400 0.045 0.000 2.434 68 D HA 0.363 5.004 4.640 0.001 0.000 0.252 68 D C -1.864 174.470 176.300 0.057 0.000 1.185 68 D CA -1.375 52.677 54.000 0.086 0.000 0.886 68 D CB 0.742 41.633 40.800 0.152 0.000 1.148 68 D HN 0.170 nan 8.370 nan 0.000 0.483 69 P HA 0.053 nan 4.420 nan 0.000 0.267 69 P C 0.369 177.551 177.300 -0.197 0.000 1.209 69 P CA 0.255 63.323 63.100 -0.053 0.000 0.763 69 P CB 0.477 32.157 31.700 -0.033 0.000 0.816 70 M N 0.011 119.443 119.600 -0.280 0.000 2.979 70 M HA -0.254 4.226 4.480 0.001 0.000 0.202 70 M C -0.927 174.914 176.300 -0.766 0.000 0.602 70 M CA 1.506 56.468 55.300 -0.564 0.000 0.774 70 M CB -1.505 30.588 32.600 -0.845 0.000 2.769 70 M HN 0.343 nan 8.290 nan 0.000 0.294 71 Y N -0.004 120.315 120.300 0.031 0.000 2.492 71 Y HA 0.702 5.252 4.550 0.001 0.000 0.346 71 Y C -0.186 175.727 175.900 0.023 0.000 0.997 71 Y CA -1.240 56.884 58.100 0.039 0.000 1.025 71 Y CB 1.254 39.744 38.460 0.049 0.000 1.263 71 Y HN -0.051 nan 8.280 nan 0.000 0.454 72 L N 2.702 124.042 121.223 0.194 0.000 2.307 72 L HA 0.578 4.918 4.340 0.001 0.000 0.282 72 L C -0.358 176.567 176.870 0.092 0.000 1.051 72 L CA -0.492 54.393 54.840 0.074 0.000 0.804 72 L CB 1.510 43.565 42.059 -0.006 0.000 1.197 72 L HN 0.656 nan 8.230 nan 0.000 0.431 73 T N 2.412 116.954 114.554 -0.019 0.000 2.770 73 T HA 0.495 4.845 4.350 0.001 0.000 0.283 73 T C -0.483 174.128 174.700 -0.148 0.000 0.988 73 T CA -0.334 61.753 62.100 -0.022 0.000 0.957 73 T CB 0.502 69.368 68.868 -0.003 0.000 0.930 73 T HN 0.057 nan 8.240 nan 0.000 0.443 74 F N 2.062 121.764 119.950 -0.413 0.000 2.385 74 F HA 0.511 5.038 4.527 0.000 0.000 0.336 74 F C 1.163 176.887 175.800 -0.127 0.000 1.100 74 F CA -0.512 57.254 58.000 -0.389 0.000 1.116 74 F CB 1.381 39.849 39.000 -0.887 0.000 1.166 74 F HN 0.366 nan 8.300 nan 0.000 0.511 75 T N 1.371 116.009 114.554 0.141 0.000 2.863 75 T HA 0.394 4.745 4.350 0.001 0.000 0.285 75 T C -0.365 174.231 174.700 -0.172 0.000 1.009 75 T CA -1.005 61.130 62.100 0.059 0.000 0.989 75 T CB 1.411 70.263 68.868 -0.025 0.000 1.004 75 T HN 0.625 nan 8.240 nan 0.000 0.455 76 S N 2.659 118.052 115.700 -0.512 0.000 2.589 76 S HA 0.121 4.592 4.470 0.001 0.000 0.265 76 S C 0.429 174.843 174.600 -0.310 0.000 1.342 76 S CA -0.490 57.225 58.200 -0.808 0.000 1.005 76 S CB 0.531 63.337 63.200 -0.656 0.000 0.909 76 S HN 0.597 nan 8.310 nan 0.000 0.555 77 Q N 0.731 120.396 119.800 -0.224 0.000 2.186 77 Q HA 0.146 4.486 4.340 0.001 0.000 0.241 77 Q C -0.273 175.688 176.000 -0.065 0.000 0.849 77 Q CA 0.027 55.770 55.803 -0.101 0.000 1.053 77 Q CB 0.297 29.004 28.738 -0.052 0.000 1.146 77 Q HN 0.949 nan 8.270 nan 0.000 0.475 78 D N -1.946 118.412 120.400 -0.070 0.000 2.431 78 D HA 0.153 4.793 4.640 0.001 0.000 0.213 78 D C 1.176 177.452 176.300 -0.039 0.000 1.130 78 D CA 0.354 54.335 54.000 -0.031 0.000 0.834 78 D CB 0.370 41.173 40.800 0.004 0.000 0.985 78 D HN 0.186 nan 8.370 nan 0.000 0.504 79 G N 1.124 109.887 108.800 -0.062 0.000 2.179 79 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 79 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 79 G C 0.907 175.750 174.900 -0.094 0.000 0.977 79 G CA 0.308 45.370 45.100 -0.064 0.000 0.641 79 G HN 0.372 nan 8.290 nan 0.000 0.533 80 N N 0.726 119.343 118.700 -0.137 0.000 2.336 80 N HA 0.053 4.793 4.740 0.001 0.000 0.189 80 N C 1.017 176.298 175.510 -0.383 0.000 1.113 80 N CA 0.656 53.545 53.050 -0.268 0.000 0.858 80 N CB -0.122 38.164 38.487 -0.335 0.000 0.970 80 N HN 0.618 nan 8.380 nan 0.000 0.471 81 N N 1.092 119.654 118.700 -0.229 0.000 2.708 81 N HA -0.209 4.531 4.740 0.001 0.000 0.249 81 N C -1.100 174.338 175.510 -0.119 0.000 1.097 81 N CA 0.436 53.397 53.050 -0.147 0.000 0.710 81 N CB -1.243 37.181 38.487 -0.104 0.000 1.032 81 N HN 0.349 nan 8.380 nan 0.000 0.551 82 H N 0.763 119.856 119.070 0.037 0.000 2.886 82 H HA 0.216 4.772 4.556 0.000 0.000 0.329 82 H C 0.446 175.932 175.328 0.264 0.000 1.044 82 H CA 0.513 56.655 56.048 0.156 0.000 1.456 82 H CB 0.591 30.493 29.762 0.234 0.000 1.464 82 H HN 0.421 nan 8.280 nan 0.000 0.573 83 Q N 2.227 122.268 119.800 0.402 0.000 2.423 83 Q HA 0.473 4.814 4.340 0.001 0.000 0.278 83 Q C -0.924 175.301 176.000 0.375 0.000 1.097 83 Q CA -0.931 55.077 55.803 0.342 0.000 0.809 83 Q CB 2.915 31.751 28.738 0.163 0.000 1.391 83 Q HN 0.555 nan 8.270 nan 0.000 0.428 84 F N -1.911 118.165 119.950 0.210 0.000 2.613 84 F HA 0.769 5.297 4.527 0.000 0.000 0.310 84 F C -0.597 175.281 175.800 0.130 0.000 1.085 84 F CA -0.937 57.109 58.000 0.078 0.000 0.945 84 F CB 1.319 40.277 39.000 -0.071 0.000 1.298 84 F HN 0.444 nan 8.300 nan 0.000 0.455 85 T N -0.650 114.035 114.554 0.217 0.000 2.952 85 T HA 0.852 5.202 4.350 0.001 0.000 0.286 85 T C -0.420 174.425 174.700 0.241 0.000 1.024 85 T CA -0.164 62.020 62.100 0.141 0.000 1.029 85 T CB 1.639 70.506 68.868 -0.001 0.000 1.094 85 T HN 1.165 nan 8.240 nan 0.000 0.515 86 T N -1.611 113.101 114.554 0.263 0.000 2.868 86 T HA 0.676 5.026 4.350 0.001 0.000 0.306 86 T C -1.125 173.774 174.700 0.333 0.000 1.224 86 T CA -1.210 61.062 62.100 0.288 0.000 1.012 86 T CB 1.943 71.015 68.868 0.340 0.000 1.221 86 T HN 1.067 nan 8.240 nan 0.000 0.499 87 K N 0.311 120.885 120.400 0.291 0.000 2.295 87 K HA 0.797 5.117 4.320 0.001 0.000 0.239 87 K C -1.428 175.266 176.600 0.157 0.000 0.991 87 K CA -1.070 55.368 56.287 0.252 0.000 0.845 87 K CB 2.143 34.814 32.500 0.285 0.000 1.197 87 K HN 0.409 nan 8.250 nan 0.000 0.441 88 V N 2.609 122.572 119.914 0.081 0.000 2.376 88 V HA 0.447 4.567 4.120 0.001 0.000 0.287 88 V C -0.637 175.525 176.094 0.113 0.000 1.015 88 V CA -0.647 61.668 62.300 0.026 0.000 0.834 88 V CB 0.703 32.391 31.823 -0.226 0.000 1.001 88 V HN 0.675 nan 8.190 nan 0.000 0.428 89 I N 3.774 124.478 120.570 0.224 0.000 2.548 89 I HA 0.609 4.779 4.170 0.001 0.000 0.287 89 I C 0.632 176.959 176.117 0.350 0.000 1.103 89 I CA -0.298 61.173 61.300 0.285 0.000 1.049 89 I CB 2.216 40.359 38.000 0.239 0.000 1.232 89 I HN 0.696 nan 8.210 nan 0.000 0.429 90 G N 5.092 114.095 108.800 0.339 0.000 2.511 90 G HA2 0.604 4.564 3.960 0.001 0.000 0.316 90 G HA3 0.604 4.564 3.960 0.001 0.000 0.316 90 G C -0.815 174.200 174.900 0.191 0.000 1.210 90 G CA -0.459 44.697 45.100 0.095 0.000 0.969 90 G HN 0.357 nan 8.290 nan 0.000 0.492 91 K N 0.760 121.255 120.400 0.158 0.000 2.397 91 K HA 0.270 4.591 4.320 0.001 0.000 0.253 91 K C -0.739 175.915 176.600 0.089 0.000 0.932 91 K CA -0.618 55.773 56.287 0.172 0.000 0.795 91 K CB 2.293 34.931 32.500 0.231 0.000 1.159 91 K HN 0.781 nan 8.250 nan 0.000 0.424 92 D N -0.063 120.395 120.400 0.096 0.000 2.440 92 D HA 0.051 4.692 4.640 0.001 0.000 0.269 92 D C 0.801 177.126 176.300 0.041 0.000 1.249 92 D CA -0.354 53.689 54.000 0.072 0.000 1.055 92 D CB 0.270 41.139 40.800 0.115 0.000 1.104 92 D HN 0.297 nan 8.370 nan 0.000 0.561 93 S N -0.983 114.738 115.700 0.034 0.000 2.423 93 S HA -0.138 4.332 4.470 0.001 0.000 0.231 93 S C 1.341 175.925 174.600 -0.027 0.000 1.014 93 S CA 0.508 58.714 58.200 0.009 0.000 0.965 93 S CB -0.474 62.736 63.200 0.017 0.000 0.785 93 S HN 0.547 nan 8.310 nan 0.000 0.495 94 R N 1.068 121.540 120.500 -0.047 0.000 2.515 94 R HA 0.296 4.636 4.340 0.001 0.000 0.294 94 R C -0.549 175.509 176.300 -0.404 0.000 1.021 94 R CA 0.315 56.306 56.100 -0.182 0.000 1.081 94 R CB -0.526 29.691 30.300 -0.139 0.000 1.263 94 R HN 0.222 nan 8.270 nan 0.000 0.557 95 D N 0.150 120.415 120.400 -0.225 0.000 3.012 95 D HA -0.174 4.467 4.640 0.001 0.000 0.222 95 D C -0.969 175.201 176.300 -0.215 0.000 1.167 95 D CA 0.749 54.631 54.000 -0.196 0.000 0.854 95 D CB -1.181 39.503 40.800 -0.193 0.000 1.107 95 D HN 0.267 nan 8.370 nan 0.000 0.421 96 F N 0.622 120.598 119.950 0.044 0.000 2.375 96 F HA 0.282 4.809 4.527 0.000 0.000 0.333 96 F C 1.360 177.201 175.800 0.067 0.000 1.104 96 F CA -1.014 57.015 58.000 0.048 0.000 1.149 96 F CB 0.613 39.636 39.000 0.039 0.000 1.190 96 F HN -0.198 nan 8.300 nan 0.000 0.533 97 D N 2.635 123.213 120.400 0.296 0.000 2.488 97 D HA 0.144 4.785 4.640 0.001 0.000 0.238 97 D C -0.123 176.292 176.300 0.191 0.000 1.138 97 D CA 0.623 54.751 54.000 0.214 0.000 0.873 97 D CB 0.612 41.519 40.800 0.178 0.000 1.183 97 D HN 0.226 nan 8.370 nan 0.000 0.458 98 I N 1.416 122.101 120.570 0.191 0.000 2.354 98 I HA 0.094 4.265 4.170 0.001 0.000 0.286 98 I C 0.270 176.525 176.117 0.230 0.000 1.007 98 I CA -0.460 60.954 61.300 0.191 0.000 1.167 98 I CB 1.365 39.473 38.000 0.179 0.000 1.320 98 I HN 0.077 nan 8.210 nan 0.000 0.458 99 S N 8.636 124.433 115.700 0.162 0.000 2.434 99 S HA 0.424 4.895 4.470 0.001 0.000 0.318 99 S C -2.212 172.439 174.600 0.085 0.000 1.062 99 S CA -1.526 56.746 58.200 0.120 0.000 1.116 99 S CB 0.518 63.760 63.200 0.070 0.000 0.977 99 S HN 0.356 nan 8.310 nan 0.000 0.480 100 P HA 0.209 nan 4.420 nan 0.000 0.276 100 P C -0.853 176.430 177.300 -0.028 0.000 1.252 100 P CA -0.607 62.478 63.100 -0.026 0.000 0.802 100 P CB 0.631 32.222 31.700 -0.182 0.000 1.035 101 K N 0.440 120.803 120.400 -0.062 0.000 2.412 101 K HA 0.254 4.574 4.320 0.001 0.000 0.281 101 K C -0.460 176.127 176.600 -0.022 0.000 1.027 101 K CA -0.150 56.102 56.287 -0.059 0.000 0.989 101 K CB 0.149 32.601 32.500 -0.080 0.000 0.935 101 K HN 0.213 nan 8.250 nan 0.000 0.475 102 V N 4.796 124.694 119.914 -0.027 0.000 2.378 102 V HA 0.095 4.216 4.120 0.001 0.000 0.288 102 V C -0.011 176.059 176.094 -0.040 0.000 1.016 102 V CA -0.942 61.357 62.300 -0.001 0.000 0.840 102 V CB 1.105 32.912 31.823 -0.027 0.000 0.994 102 V HN 0.887 nan 8.190 nan 0.000 0.431 103 N N 4.295 122.984 118.700 -0.019 0.000 2.727 103 N HA -0.225 4.515 4.740 0.001 0.000 0.249 103 N C 1.179 176.664 175.510 -0.042 0.000 1.048 103 N CA 1.513 54.546 53.050 -0.029 0.000 0.714 103 N CB -0.963 37.512 38.487 -0.019 0.000 0.959 103 N HN 1.482 nan 8.380 nan 0.000 0.544 104 G N -1.493 107.277 108.800 -0.050 0.000 2.213 104 G HA2 -0.276 3.684 3.960 0.001 0.000 0.236 104 G HA3 -0.276 3.684 3.960 0.001 0.000 0.236 104 G C -0.162 174.705 174.900 -0.055 0.000 0.991 104 G CA 0.609 45.678 45.100 -0.051 0.000 0.629 104 G HN 0.526 nan 8.290 nan 0.000 0.517 105 E N -0.220 119.940 120.200 -0.067 0.000 2.359 105 E HA 0.597 4.947 4.350 0.001 0.000 0.266 105 E C -0.792 175.756 176.600 -0.085 0.000 0.920 105 E CA -0.919 55.436 56.400 -0.075 0.000 0.788 105 E CB 1.930 31.579 29.700 -0.086 0.000 1.279 105 E HN 0.192 nan 8.360 nan 0.000 0.438 106 N N 0.617 119.273 118.700 -0.073 0.000 2.329 106 N HA 0.337 5.077 4.740 0.001 0.000 0.282 106 N C -1.291 174.192 175.510 -0.044 0.000 1.198 106 N CA -0.513 52.506 53.050 -0.052 0.000 0.790 106 N CB 1.873 40.340 38.487 -0.033 0.000 1.579 106 N HN 0.255 nan 8.380 nan 0.000 0.475 107 L N 2.136 123.346 121.223 -0.021 0.000 2.367 107 L HA 0.252 4.593 4.340 0.001 0.000 0.275 107 L C 0.156 177.028 176.870 0.002 0.000 1.129 107 L CA -0.624 54.215 54.840 -0.001 0.000 0.839 107 L CB 1.273 43.347 42.059 0.025 0.000 1.133 107 L HN 0.296 nan 8.230 nan 0.000 0.453 108 V N 3.974 123.889 119.914 0.001 0.000 2.493 108 V HA 0.142 4.262 4.120 0.001 0.000 0.292 108 V C 1.146 177.238 176.094 -0.004 0.000 1.016 108 V CA 1.482 63.780 62.300 -0.003 0.000 1.097 108 V CB 0.328 32.149 31.823 -0.003 0.000 0.947 108 V HN 1.149 nan 8.190 nan 0.000 0.479 109 G N 4.206 113.000 108.800 -0.011 0.000 2.195 109 G HA2 -0.168 3.792 3.960 0.001 0.000 0.224 109 G HA3 -0.168 3.792 3.960 0.001 0.000 0.224 109 G C 0.107 174.994 174.900 -0.021 0.000 0.990 109 G CA 0.060 45.145 45.100 -0.024 0.000 0.639 109 G HN 0.692 nan 8.290 nan 0.000 0.514 110 D N 2.197 122.601 120.400 0.006 0.000 2.738 110 D HA 0.271 4.911 4.640 0.001 0.000 0.246 110 D C -0.466 175.857 176.300 0.038 0.000 1.270 110 D CA -0.110 53.910 54.000 0.032 0.000 0.833 110 D CB 0.311 41.150 40.800 0.064 0.000 1.040 110 D HN 0.400 nan 8.370 nan 0.000 0.487 111 D N 0.682 121.091 120.400 0.015 0.000 2.232 111 D HA 0.387 5.027 4.640 0.001 0.000 0.242 111 D C 0.347 176.655 176.300 0.014 0.000 1.093 111 D CA -0.429 53.579 54.000 0.012 0.000 0.845 111 D CB 2.503 43.301 40.800 -0.003 0.000 1.124 111 D HN -0.179 nan 8.370 nan 0.000 0.467 112 V N 1.122 121.051 119.914 0.024 0.000 3.098 112 V HA 0.147 4.267 4.120 0.001 0.000 0.294 112 V C -0.068 176.038 176.094 0.020 0.000 1.351 112 V CA -1.075 61.243 62.300 0.031 0.000 0.999 112 V CB 2.315 34.172 31.823 0.058 0.000 1.104 112 V HN 0.299 nan 8.190 nan 0.000 0.438 113 V N 3.925 123.850 119.914 0.018 0.000 2.686 113 V HA 0.287 4.408 4.120 0.001 0.000 0.295 113 V C 0.307 176.407 176.094 0.009 0.000 1.055 113 V CA -0.214 62.090 62.300 0.008 0.000 1.050 113 V CB 1.181 33.015 31.823 0.018 0.000 0.984 113 V HN 0.598 nan 8.190 nan 0.000 0.482 114 L N 3.664 124.874 121.223 -0.022 0.000 2.436 114 L HA 0.448 4.788 4.340 0.001 0.000 0.265 114 L C 1.026 177.936 176.870 0.067 0.000 1.168 114 L CA -0.247 54.578 54.840 -0.024 0.000 0.815 114 L CB 0.495 42.425 42.059 -0.215 0.000 1.109 114 L HN 0.817 nan 8.230 nan 0.000 0.462 115 A N 1.902 124.762 122.820 0.067 0.000 2.583 115 A HA 0.104 4.425 4.320 0.001 0.000 0.231 115 A C 0.411 178.098 177.584 0.172 0.000 1.065 115 A CA -0.069 52.020 52.037 0.087 0.000 0.760 115 A CB -0.327 18.695 19.000 0.037 0.000 1.001 115 A HN 0.731 nan 8.150 nan 0.000 0.509 116 T N 1.450 116.065 114.554 0.101 0.000 2.916 116 T HA 0.452 4.802 4.350 0.001 0.000 0.303 116 T C 1.671 176.367 174.700 -0.007 0.000 1.025 116 T CA 0.922 63.067 62.100 0.075 0.000 1.142 116 T CB 0.775 69.665 68.868 0.036 0.000 0.947 116 T HN 2.106 nan 8.240 nan 0.000 0.544 117 G N 2.961 111.685 108.800 -0.127 0.000 4.148 117 G HA2 -0.299 3.661 3.960 0.001 0.000 0.221 117 G HA3 -0.299 3.661 3.960 0.001 0.000 0.221 117 G C 0.350 174.999 174.900 -0.418 0.000 1.373 117 G CA 0.675 45.619 45.100 -0.260 0.000 0.940 117 G HN 1.701 nan 8.290 nan 0.000 0.610 118 S N -0.870 114.723 115.700 -0.177 0.000 2.607 118 S HA 0.725 5.196 4.470 0.001 0.000 0.273 118 S C -1.254 173.395 174.600 0.082 0.000 1.148 118 S CA 0.455 58.617 58.200 -0.064 0.000 0.833 118 S CB 2.563 65.732 63.200 -0.051 0.000 1.130 118 S HN 1.453 nan 8.310 nan 0.000 0.470 119 Q N 0.935 120.796 119.800 0.101 0.000 2.271 119 Q HA 0.502 4.842 4.340 0.001 0.000 0.268 119 Q C -2.232 173.575 176.000 -0.322 0.000 1.021 119 Q CA -0.169 55.553 55.803 -0.134 0.000 0.802 119 Q CB 1.754 30.393 28.738 -0.166 0.000 1.282 119 Q HN 0.720 nan 8.270 nan 0.000 0.431 120 D N 3.290 123.437 120.400 -0.421 0.000 2.256 120 D HA 0.391 5.031 4.640 0.001 0.000 0.250 120 D C -0.812 174.965 176.300 -0.872 0.000 1.093 120 D CA 0.402 54.109 54.000 -0.488 0.000 0.882 120 D CB 0.522 41.075 40.800 -0.411 0.000 1.185 120 D HN 0.399 nan 8.370 nan 0.000 0.437 121 F N 1.086 120.770 119.950 -0.443 0.000 2.529 121 F HA 0.409 4.936 4.527 0.001 0.000 0.320 121 F C -0.214 175.279 175.800 -0.511 0.000 1.118 121 F CA -1.090 56.645 58.000 -0.442 0.000 0.915 121 F CB 1.196 40.089 39.000 -0.179 0.000 1.161 121 F HN 0.116 nan 8.300 nan 0.000 0.445 122 F N 2.281 122.355 119.950 0.207 0.000 2.404 122 F HA 0.516 5.044 4.527 0.000 0.000 0.345 122 F C -0.003 175.877 175.800 0.134 0.000 1.110 122 F CA -1.167 56.914 58.000 0.134 0.000 1.130 122 F CB 1.010 40.063 39.000 0.088 0.000 1.129 122 F HN -0.004 nan 8.300 nan 0.000 0.500 123 V N 5.145 125.245 119.914 0.309 0.000 2.368 123 V HA 0.353 4.473 4.120 0.001 0.000 0.266 123 V C 0.102 176.334 176.094 0.231 0.000 1.045 123 V CA -0.666 61.788 62.300 0.256 0.000 0.899 123 V CB 0.361 32.382 31.823 0.331 0.000 1.006 123 V HN 0.626 nan 8.190 nan 0.000 0.470 124 R N 2.977 123.598 120.500 0.202 0.000 2.514 124 R HA 0.468 4.809 4.340 0.001 0.000 0.301 124 R C 0.208 176.584 176.300 0.128 0.000 0.962 124 R CA -0.369 55.818 56.100 0.144 0.000 0.882 124 R CB 2.112 32.495 30.300 0.137 0.000 1.143 124 R HN 0.770 nan 8.270 nan 0.000 0.452 125 S N 2.013 117.751 115.700 0.063 0.000 2.564 125 S HA 0.216 4.686 4.470 0.001 0.000 0.278 125 S C 1.173 175.799 174.600 0.044 0.000 1.333 125 S CA -0.445 57.781 58.200 0.044 0.000 1.048 125 S CB 0.757 63.899 63.200 -0.097 0.000 0.900 125 S HN 0.574 nan 8.310 nan 0.000 0.505 126 I N 2.057 122.664 120.570 0.062 0.000 3.325 126 I HA 0.476 4.646 4.170 0.001 0.000 0.237 126 I C 1.369 177.473 176.117 -0.023 0.000 1.068 126 I CA 0.411 61.712 61.300 0.002 0.000 1.511 126 I CB -0.104 37.854 38.000 -0.069 0.000 1.409 126 I HN 0.863 nan 8.210 nan 0.000 0.464 127 G N -0.292 108.513 108.800 0.009 0.000 2.349 127 G HA2 0.242 4.203 3.960 0.001 0.000 0.294 127 G HA3 0.242 4.203 3.960 0.001 0.000 0.294 127 G C -1.295 173.646 174.900 0.068 0.000 1.380 127 G CA -0.361 44.733 45.100 -0.010 0.000 0.811 127 G HN 0.080 nan 8.290 nan 0.000 0.519 128 S N -1.032 114.693 115.700 0.040 0.000 2.558 128 S HA 0.138 4.609 4.470 0.001 0.000 0.287 128 S C 1.363 176.016 174.600 0.087 0.000 1.321 128 S CA 0.832 59.091 58.200 0.097 0.000 1.048 128 S CB 1.022 64.252 63.200 0.050 0.000 0.844 128 S HN 0.712 nan 8.310 nan 0.000 0.512 129 K N 2.688 123.160 120.400 0.119 0.000 2.225 129 K HA 0.251 4.571 4.320 0.001 0.000 0.204 129 K C 0.823 177.465 176.600 0.068 0.000 1.047 129 K CA 0.658 56.993 56.287 0.079 0.000 0.970 129 K CB 0.043 32.595 32.500 0.087 0.000 0.939 129 K HN 0.714 nan 8.250 nan 0.000 0.472 130 G N 0.370 109.225 108.800 0.092 0.000 4.412 130 G HA2 0.522 4.482 3.960 0.001 0.000 0.262 130 G HA3 0.522 4.482 3.960 0.001 0.000 0.262 130 G C -0.645 174.311 174.900 0.094 0.000 1.142 130 G CA 0.026 45.170 45.100 0.074 0.000 0.783 130 G HN 0.520 nan 8.290 nan 0.000 0.533 131 G N 0.315 109.173 108.800 0.098 0.000 2.339 131 G HA2 0.140 4.100 3.960 0.001 0.000 0.381 131 G HA3 0.140 4.100 3.960 0.001 0.000 0.381 131 G C -0.544 174.424 174.900 0.113 0.000 1.400 131 G CA -1.235 43.933 45.100 0.112 0.000 1.002 131 G HN 0.434 nan 8.290 nan 0.000 0.633 132 K N -0.304 120.147 120.400 0.085 0.000 2.414 132 K HA 0.353 4.673 4.320 0.001 0.000 0.272 132 K C 0.327 176.924 176.600 -0.005 0.000 0.993 132 K CA 0.071 56.376 56.287 0.030 0.000 0.964 132 K CB 0.649 33.155 32.500 0.010 0.000 0.925 132 K HN 0.365 nan 8.250 nan 0.000 0.487 133 L N 1.817 123.000 121.223 -0.067 0.000 2.334 133 L HA 0.384 4.724 4.340 0.001 0.000 0.277 133 L C 0.094 176.814 176.870 -0.251 0.000 1.075 133 L CA -0.650 54.118 54.840 -0.121 0.000 0.804 133 L CB 1.546 43.566 42.059 -0.064 0.000 1.174 133 L HN 0.697 nan 8.230 nan 0.000 0.438 134 A N 2.173 124.756 122.820 -0.394 0.000 2.312 134 A HA 0.793 5.113 4.320 0.001 0.000 0.328 134 A C 0.005 177.629 177.584 0.067 0.000 1.158 134 A CA -0.508 51.403 52.037 -0.209 0.000 0.821 134 A CB 1.202 20.038 19.000 -0.274 0.000 1.170 134 A HN 0.776 nan 8.150 nan 0.000 0.490 135 A N 0.783 123.630 122.820 0.046 0.000 2.466 135 A HA 0.635 4.955 4.320 0.001 0.000 0.238 135 A C 0.953 178.639 177.584 0.170 0.000 1.074 135 A CA 0.888 52.980 52.037 0.092 0.000 0.774 135 A CB -0.155 18.866 19.000 0.035 0.000 1.015 135 A HN 2.717 nan 8.150 nan 0.000 0.498 136 G N 1.117 110.049 108.800 0.220 0.000 2.332 136 G HA2 0.330 4.291 3.960 0.001 0.000 0.265 136 G HA3 0.330 4.291 3.960 0.001 0.000 0.265 136 G C -1.439 173.631 174.900 0.283 0.000 1.329 136 G CA -0.867 44.350 45.100 0.195 0.000 0.949 136 G HN 0.680 nan 8.290 nan 0.000 0.476 137 K N -0.128 120.396 120.400 0.206 0.000 2.130 137 K HA 0.652 4.972 4.320 0.001 0.000 0.268 137 K C -1.524 175.226 176.600 0.250 0.000 0.983 137 K CA -0.307 56.129 56.287 0.249 0.000 0.893 137 K CB 1.500 34.084 32.500 0.139 0.000 1.066 137 K HN 0.442 nan 8.250 nan 0.000 0.450 138 Y N -0.170 120.257 120.300 0.213 0.000 2.425 138 Y HA 0.270 4.820 4.550 0.000 0.000 0.344 138 Y C 0.547 176.619 175.900 0.287 0.000 0.969 138 Y CA -0.702 57.559 58.100 0.268 0.000 1.052 138 Y CB 2.150 40.855 38.460 0.409 0.000 1.215 138 Y HN 0.614 nan 8.280 nan 0.000 0.451 139 T N -1.217 113.483 114.554 0.244 0.000 2.916 139 T HA 0.691 5.041 4.350 0.001 0.000 0.292 139 T C -1.558 173.013 174.700 -0.216 0.000 1.055 139 T CA -0.768 61.368 62.100 0.059 0.000 1.009 139 T CB 2.460 71.323 68.868 -0.009 0.000 1.118 139 T HN 0.429 nan 8.240 nan 0.000 0.497 140 D N 0.207 120.319 120.400 -0.479 0.000 2.855 140 D HA 0.538 5.178 4.640 0.001 0.000 0.241 140 D C -0.799 175.281 176.300 -0.368 0.000 1.277 140 D CA -0.356 53.322 54.000 -0.537 0.000 0.918 140 D CB 1.847 42.066 40.800 -0.968 0.000 1.462 140 D HN 0.934 nan 8.370 nan 0.000 0.559 141 A N 3.267 125.948 122.820 -0.232 0.000 2.343 141 A HA 0.536 4.856 4.320 0.001 0.000 0.305 141 A C -0.302 177.196 177.584 -0.144 0.000 1.308 141 A CA -0.402 51.538 52.037 -0.162 0.000 0.949 141 A CB 0.182 19.119 19.000 -0.105 0.000 1.148 141 A HN 0.385 nan 8.150 nan 0.000 0.545 142 V N 3.149 122.982 119.914 -0.135 0.000 2.472 142 V HA 0.470 4.590 4.120 0.001 0.000 0.290 142 V C 0.470 176.561 176.094 -0.004 0.000 1.037 142 V CA -0.269 61.991 62.300 -0.067 0.000 0.908 142 V CB 1.655 33.434 31.823 -0.074 0.000 0.985 142 V HN 0.866 nan 8.190 nan 0.000 0.454 143 T N 3.815 118.378 114.554 0.015 0.000 2.855 143 T HA 0.536 4.887 4.350 0.001 0.000 0.281 143 T C -0.636 174.068 174.700 0.006 0.000 1.007 143 T CA -0.370 61.735 62.100 0.007 0.000 1.009 143 T CB 1.927 70.782 68.868 -0.022 0.000 0.983 143 T HN 0.470 nan 8.240 nan 0.000 0.455 144 V N 3.424 123.310 119.914 -0.047 0.000 2.448 144 V HA 0.575 4.695 4.120 0.001 0.000 0.295 144 V C -0.448 175.530 176.094 -0.193 0.000 1.025 144 V CA -0.283 61.873 62.300 -0.240 0.000 0.859 144 V CB 1.704 33.312 31.823 -0.359 0.000 0.988 144 V HN 1.030 nan 8.190 nan 0.000 0.431 145 T N 6.246 120.664 114.554 -0.226 0.000 2.771 145 T HA 0.565 4.915 4.350 0.001 0.000 0.281 145 T C -0.509 174.079 174.700 -0.186 0.000 0.982 145 T CA -0.334 61.671 62.100 -0.157 0.000 0.978 145 T CB 1.415 70.213 68.868 -0.116 0.000 0.930 145 T HN 0.475 nan 8.240 nan 0.000 0.447 146 V N 3.563 123.403 119.914 -0.124 0.000 2.357 146 V HA 0.372 4.492 4.120 0.001 0.000 0.284 146 V C 0.371 176.425 176.094 -0.067 0.000 1.018 146 V CA -0.736 61.499 62.300 -0.108 0.000 0.841 146 V CB 1.384 33.173 31.823 -0.058 0.000 0.991 146 V HN 0.979 nan 8.190 nan 0.000 0.437 147 S N 3.784 119.440 115.700 -0.074 0.000 2.645 147 S HA 0.329 4.799 4.470 0.001 0.000 0.266 147 S C 0.727 175.306 174.600 -0.035 0.000 1.258 147 S CA -0.595 57.574 58.200 -0.051 0.000 0.990 147 S CB 0.237 63.404 63.200 -0.055 0.000 0.967 147 S HN 0.899 nan 8.310 nan 0.000 0.556 148 N N 0.652 119.338 118.700 -0.024 0.000 2.740 148 N HA -0.131 4.609 4.740 0.001 0.000 0.248 148 N C -0.616 174.894 175.510 -0.001 0.000 1.062 148 N CA 0.640 53.682 53.050 -0.014 0.000 0.704 148 N CB -0.788 37.688 38.487 -0.018 0.000 0.968 148 N HN 0.501 nan 8.380 nan 0.000 0.547 149 Q N 0.000 119.802 119.800 0.004 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 149 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 149 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481