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_B 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 3.975 3.960 0.025 0.000 0.244 0 G C 0.000 174.897 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 24 I N 1.692 122.257 120.570 -0.008 0.000 2.683 24 I HA 0.031 4.216 4.170 0.025 0.000 0.286 24 I C 0.575 176.686 176.117 -0.010 0.000 1.175 24 I CA 0.782 62.077 61.300 -0.009 0.000 1.429 24 I CB -0.546 37.449 38.000 -0.009 0.000 1.371 24 I HN 0.307 nan 8.210 nan 0.000 0.569 25 E N 4.257 124.451 120.200 -0.010 0.000 2.171 25 E HA 0.305 4.670 4.350 0.025 0.000 0.271 25 E C -0.202 176.390 176.600 -0.013 0.000 0.916 25 E CA -0.581 55.812 56.400 -0.012 0.000 0.774 25 E CB 1.317 31.010 29.700 -0.011 0.000 1.128 25 E HN 0.511 nan 8.360 nan 0.000 0.403 26 S N 1.673 117.364 115.700 -0.015 0.000 3.524 26 S HA -0.206 4.279 4.470 0.025 0.000 0.377 26 S C 0.802 175.391 174.600 -0.019 0.000 0.949 26 S CA 0.241 58.430 58.200 -0.018 0.000 1.264 26 S CB -1.320 61.869 63.200 -0.019 0.000 0.918 26 S HN 0.704 nan 8.310 nan 0.000 0.517 27 I N 1.465 122.025 120.570 -0.018 0.000 2.502 27 I HA -0.273 3.912 4.170 0.025 0.000 0.258 27 I C 2.481 178.585 176.117 -0.021 0.000 1.172 27 I CA 2.041 63.330 61.300 -0.018 0.000 1.430 27 I CB -0.065 37.925 38.000 -0.016 0.000 1.086 27 I HN 0.696 nan 8.210 nan 0.000 0.440 28 E N 0.488 120.674 120.200 -0.024 0.000 2.209 28 E HA -0.275 4.090 4.350 0.025 0.000 0.196 28 E C 1.194 177.775 176.600 -0.031 0.000 0.993 28 E CA 1.252 57.634 56.400 -0.029 0.000 0.819 28 E CB -0.843 28.837 29.700 -0.033 0.000 0.745 28 E HN 0.555 nan 8.360 nan 0.000 0.477 29 N N 0.813 119.496 118.700 -0.027 0.000 2.520 29 N HA -0.021 4.734 4.740 0.025 0.000 0.185 29 N C 1.624 177.119 175.510 -0.026 0.000 1.068 29 N CA 0.626 53.660 53.050 -0.027 0.000 0.911 29 N CB -0.049 38.425 38.487 -0.022 0.000 0.961 29 N HN 0.338 nan 8.380 nan 0.000 0.446 30 L N -0.039 121.170 121.223 -0.024 0.000 2.607 30 L HA 0.151 4.506 4.340 0.025 0.000 0.228 30 L C 0.870 177.725 176.870 -0.025 0.000 1.123 30 L CA 0.272 55.098 54.840 -0.022 0.000 0.890 30 L CB 0.108 42.156 42.059 -0.018 0.000 1.103 30 L HN -0.018 nan 8.230 nan 0.000 0.468 31 Q N 0.187 119.970 119.800 -0.029 0.000 2.172 31 Q HA 0.330 4.685 4.340 0.025 0.000 0.217 31 Q C 0.888 176.866 176.000 -0.037 0.000 0.832 31 Q CA 0.261 56.046 55.803 -0.030 0.000 1.010 31 Q CB 1.332 30.052 28.738 -0.029 0.000 1.133 31 Q HN 0.432 nan 8.270 nan 0.000 0.489 32 G N 1.626 110.400 108.800 -0.042 0.000 2.542 32 G HA2 -0.275 3.700 3.960 0.025 0.000 0.235 32 G HA3 -0.275 3.700 3.960 0.025 0.000 0.235 32 G C -0.285 174.574 174.900 -0.068 0.000 1.286 32 G CA -0.810 44.258 45.100 -0.053 0.000 0.904 32 G HN 0.240 nan 8.290 nan 0.000 0.577 33 I N 1.707 122.228 120.570 -0.082 0.000 2.618 33 I HA 0.159 4.344 4.170 0.025 0.000 0.284 33 I C 1.535 177.600 176.117 -0.087 0.000 1.146 33 I CA -0.192 61.045 61.300 -0.106 0.000 1.425 33 I CB 0.720 38.642 38.000 -0.129 0.000 1.383 33 I HN 0.578 nan 8.210 nan 0.000 0.562 34 R N 6.184 126.630 120.500 -0.091 0.000 2.504 34 R HA 0.097 4.452 4.340 0.025 0.000 0.291 34 R C 0.799 177.053 176.300 -0.077 0.000 0.974 34 R CA 0.821 56.874 56.100 -0.078 0.000 1.077 34 R CB 0.197 30.449 30.300 -0.079 0.000 0.926 34 R HN 0.925 nan 8.270 nan 0.000 0.407 35 A N 3.524 126.299 122.820 -0.075 0.000 2.822 35 A HA -0.208 4.128 4.320 0.025 0.000 0.287 35 A C -0.035 177.511 177.584 -0.064 0.000 1.479 35 A CA 0.693 52.680 52.037 -0.084 0.000 0.779 35 A CB -1.730 17.201 19.000 -0.116 0.000 1.022 35 A HN 0.662 nan 8.150 nan 0.000 0.532 36 L N -0.159 121.033 121.223 -0.051 0.000 2.410 36 L HA 0.561 4.917 4.340 0.025 0.000 0.273 36 L C 0.320 177.180 176.870 -0.018 0.000 1.152 36 L CA 1.163 55.983 54.840 -0.033 0.000 0.855 36 L CB 0.960 42.997 42.059 -0.037 0.000 1.129 36 L HN 0.515 nan 8.230 nan 0.000 0.463 37 Q N 3.974 123.775 119.800 0.002 0.000 2.275 37 Q HA 0.238 4.593 4.340 0.025 0.000 0.258 37 Q C -1.272 174.751 176.000 0.039 0.000 0.960 37 Q CA -0.596 55.217 55.803 0.018 0.000 0.801 37 Q CB 1.369 30.120 28.738 0.021 0.000 1.302 37 Q HN 0.758 nan 8.270 nan 0.000 0.433 38 Q N 2.140 121.962 119.800 0.037 0.000 2.337 38 Q HA 0.017 4.372 4.340 0.025 0.000 0.270 38 Q C 0.102 176.143 176.000 0.068 0.000 1.002 38 Q CA 0.591 56.424 55.803 0.050 0.000 0.888 38 Q CB 0.832 29.594 28.738 0.039 0.000 1.222 38 Q HN 0.649 nan 8.270 nan 0.000 0.400 39 Q N 1.473 121.326 119.800 0.087 0.000 2.353 39 Q HA 0.361 4.716 4.340 0.025 0.000 0.240 39 Q C -0.629 175.432 176.000 0.102 0.000 0.868 39 Q CA 0.689 56.558 55.803 0.110 0.000 0.944 39 Q CB 1.597 30.424 28.738 0.150 0.000 1.104 39 Q HN 0.632 nan 8.270 nan 0.000 0.531 40 A N 0.028 122.902 122.820 0.090 0.000 2.540 40 A HA 0.490 4.825 4.320 0.025 0.000 0.291 40 A C -2.412 175.211 177.584 0.064 0.000 1.083 40 A CA -0.819 51.265 52.037 0.078 0.000 0.650 40 A CB 0.214 19.272 19.000 0.097 0.000 1.292 40 A HN -0.204 nan 8.150 nan 0.000 0.435 41 P HA -0.089 nan 4.420 nan 0.000 0.218 41 P C 0.689 178.017 177.300 0.047 0.000 1.148 41 P CA 1.436 64.563 63.100 0.044 0.000 0.822 41 P CB 0.288 32.010 31.700 0.036 0.000 0.784 42 Q N -1.575 118.259 119.800 0.057 0.000 2.172 42 Q HA 0.262 4.617 4.340 0.025 0.000 0.217 42 Q C -0.452 175.586 176.000 0.064 0.000 0.832 42 Q CA -0.267 55.569 55.803 0.056 0.000 1.010 42 Q CB 0.547 29.318 28.738 0.055 0.000 1.133 42 Q HN 0.135 nan 8.270 nan 0.000 0.489 43 L N 1.049 122.318 121.223 0.077 0.000 2.404 43 L HA 0.443 4.799 4.340 0.025 0.000 0.272 43 L C -1.564 175.362 176.870 0.093 0.000 0.980 43 L CA -0.467 54.429 54.840 0.093 0.000 0.836 43 L CB 1.406 43.541 42.059 0.127 0.000 1.238 43 L HN -0.029 nan 8.230 nan 0.000 0.408 44 L N 3.591 124.867 121.223 0.088 0.000 2.331 44 L HA 0.760 5.115 4.340 0.025 0.000 0.275 44 L C 0.034 176.965 176.870 0.102 0.000 1.022 44 L CA -0.585 54.303 54.840 0.080 0.000 0.812 44 L CB 2.011 44.104 42.059 0.057 0.000 1.257 44 L HN 0.756 nan 8.230 nan 0.000 0.435 45 S N 0.788 116.542 115.700 0.091 0.000 2.536 45 S HA 0.900 5.385 4.470 0.025 0.000 0.298 45 S C -0.547 174.087 174.600 0.057 0.000 1.083 45 S CA -0.516 57.739 58.200 0.092 0.000 0.995 45 S CB 2.099 65.361 63.200 0.103 0.000 1.058 45 S HN 0.758 nan 8.310 nan 0.000 0.488 46 S N 1.331 117.069 115.700 0.063 0.000 2.636 46 S HA 0.826 5.311 4.470 0.025 0.000 0.268 46 S C 0.258 174.878 174.600 0.032 0.000 1.159 46 S CA -0.529 57.683 58.200 0.020 0.000 0.815 46 S CB 0.570 63.762 63.200 -0.013 0.000 1.130 46 S HN 1.361 nan 8.310 nan 0.000 0.471 47 G N -0.251 108.536 108.800 -0.021 0.000 2.504 47 G HA2 0.490 4.466 3.960 0.025 0.000 0.257 47 G HA3 0.490 4.466 3.960 0.025 0.000 0.257 47 G C -0.640 174.243 174.900 -0.028 0.000 1.451 47 G CA -0.648 44.442 45.100 -0.016 0.000 1.059 47 G HN 0.941 nan 8.290 nan 0.000 0.550 48 L N 1.566 122.761 121.223 -0.045 0.000 2.315 48 L HA 0.420 4.775 4.340 0.025 0.000 0.283 48 L C -2.019 174.742 176.870 -0.181 0.000 1.089 48 L CA -1.848 52.930 54.840 -0.102 0.000 0.833 48 L CB 0.764 42.797 42.059 -0.043 0.000 1.170 48 L HN 0.114 nan 8.230 nan 0.000 0.442 49 P HA 0.181 nan 4.420 nan 0.000 0.271 49 P C -1.131 176.099 177.300 -0.117 0.000 1.216 49 P CA -0.243 62.609 63.100 -0.414 0.000 0.771 49 P CB 0.390 31.510 31.700 -0.966 0.000 0.864 50 N N 1.026 119.687 118.700 -0.064 0.000 2.327 50 N HA 0.018 4.773 4.740 0.025 0.000 0.257 50 N C 0.663 176.239 175.510 0.110 0.000 1.281 50 N CA -0.120 53.011 53.050 0.134 0.000 0.942 50 N CB -0.042 38.487 38.487 0.070 0.000 1.199 50 N HN 0.340 nan 8.380 nan 0.000 0.532 51 E N -1.377 118.888 120.200 0.108 0.000 2.409 51 E HA -0.150 4.215 4.350 0.025 0.000 0.198 51 E C 0.389 177.037 176.600 0.080 0.000 1.024 51 E CA 0.828 57.241 56.400 0.022 0.000 0.861 51 E CB -0.047 29.619 29.700 -0.057 0.000 0.788 51 E HN 0.565 nan 8.360 nan 0.000 0.521 52 Q N -0.472 119.355 119.800 0.046 0.000 2.247 52 Q HA 0.092 4.447 4.340 0.025 0.000 0.204 52 Q C 0.810 176.808 176.000 -0.004 0.000 0.872 52 Q CA 0.203 56.020 55.803 0.023 0.000 0.951 52 Q CB 0.771 29.511 28.738 0.002 0.000 1.099 52 Q HN 0.154 nan 8.270 nan 0.000 0.501 53 Q N -1.436 118.325 119.800 -0.065 0.000 2.217 53 Q HA 0.198 4.553 4.340 0.025 0.000 0.217 53 Q C 0.363 176.206 176.000 -0.262 0.000 0.844 53 Q CA -0.055 55.636 55.803 -0.186 0.000 0.957 53 Q CB 0.484 29.053 28.738 -0.283 0.000 1.127 53 Q HN 0.327 nan 8.270 nan 0.000 0.503 54 F N -0.274 119.637 119.950 -0.066 0.000 2.293 54 F HA -0.072 4.470 4.527 0.025 0.000 0.297 54 F C 2.342 178.121 175.800 -0.036 0.000 1.089 54 F CA 0.753 58.720 58.000 -0.055 0.000 1.377 54 F CB 0.131 39.085 39.000 -0.077 0.000 1.051 54 F HN -0.024 nan 8.300 nan 0.000 0.511 55 S N 0.278 116.045 115.700 0.110 0.000 2.402 55 S HA -0.095 4.391 4.470 0.025 0.000 0.229 55 S C 2.131 176.744 174.600 0.021 0.000 1.021 55 S CA 0.756 58.990 58.200 0.056 0.000 0.974 55 S CB -0.374 62.847 63.200 0.035 0.000 0.800 55 S HN 0.258 nan 8.310 nan 0.000 0.484 56 L N 0.880 122.097 121.223 -0.010 0.000 2.046 56 L HA -0.123 4.232 4.340 0.025 0.000 0.208 56 L C 2.163 179.018 176.870 -0.026 0.000 1.077 56 L CA 1.049 55.873 54.840 -0.028 0.000 0.747 56 L CB -0.555 41.471 42.059 -0.056 0.000 0.896 56 L HN 0.313 nan 8.230 nan 0.000 0.432 57 L N -0.254 120.946 121.223 -0.038 0.000 2.046 57 L HA -0.236 4.119 4.340 0.025 0.000 0.208 57 L C 2.690 179.574 176.870 0.024 0.000 1.077 57 L CA 1.145 55.975 54.840 -0.016 0.000 0.747 57 L CB -0.457 41.588 42.059 -0.023 0.000 0.896 57 L HN 0.190 nan 8.230 nan 0.000 0.432 58 K N 0.462 120.889 120.400 0.044 0.000 2.057 58 K HA -0.252 4.083 4.320 0.025 0.000 0.207 58 K C 2.137 178.755 176.600 0.029 0.000 1.049 58 K CA 1.573 57.888 56.287 0.046 0.000 0.931 58 K CB -0.254 32.278 32.500 0.052 0.000 0.714 58 K HN 0.255 nan 8.250 nan 0.000 0.440 59 Q N -0.636 119.176 119.800 0.019 0.000 2.124 59 Q HA -0.101 4.254 4.340 0.025 0.000 0.202 59 Q C 1.548 177.555 176.000 0.011 0.000 0.977 59 Q CA 1.598 57.408 55.803 0.013 0.000 0.850 59 Q CB -0.252 28.489 28.738 0.005 0.000 0.901 59 Q HN 0.405 nan 8.270 nan 0.000 0.429 60 A N -0.526 122.300 122.820 0.009 0.000 2.239 60 A HA 0.198 4.534 4.320 0.025 0.000 0.209 60 A C 1.474 179.069 177.584 0.018 0.000 1.171 60 A CA 1.023 53.066 52.037 0.010 0.000 0.768 60 A CB -0.415 18.587 19.000 0.003 0.000 0.790 60 A HN 0.679 nan 8.150 nan 0.000 0.478 61 G N -2.037 106.777 108.800 0.024 0.000 2.179 61 G HA2 -0.183 3.792 3.960 0.025 0.000 0.220 61 G HA3 -0.183 3.792 3.960 0.025 0.000 0.220 61 G C 0.161 175.084 174.900 0.037 0.000 0.990 61 G CA -0.055 45.062 45.100 0.029 0.000 0.646 61 G HN 0.749 nan 8.290 nan 0.000 0.517 62 V N 1.714 121.652 119.914 0.041 0.000 2.540 62 V HA 0.203 4.338 4.120 0.025 0.000 0.297 62 V C 1.135 177.264 176.094 0.059 0.000 1.024 62 V CA 0.923 63.254 62.300 0.052 0.000 1.105 62 V CB 1.232 33.091 31.823 0.061 0.000 0.938 62 V HN 0.318 nan 8.190 nan 0.000 0.482 63 D N 2.636 123.069 120.400 0.056 0.000 2.324 63 D HA 0.126 4.781 4.640 0.025 0.000 0.212 63 D C 0.261 176.592 176.300 0.052 0.000 0.984 63 D CA 0.853 54.888 54.000 0.058 0.000 0.885 63 D CB 1.375 42.213 40.800 0.062 0.000 0.996 63 D HN 0.379 nan 8.370 nan 0.000 0.505 64 V N 1.133 121.062 119.914 0.026 0.000 2.808 64 V HA 0.340 4.475 4.120 0.025 0.000 0.308 64 V C -1.422 174.700 176.094 0.046 0.000 1.099 64 V CA -0.660 61.625 62.300 -0.024 0.000 0.920 64 V CB 2.416 34.077 31.823 -0.269 0.000 1.014 64 V HN -0.244 nan 8.190 nan 0.000 0.425 65 V N 7.872 127.864 119.914 0.130 0.000 2.370 65 V HA 0.538 4.673 4.120 0.025 0.000 0.283 65 V C -0.083 176.114 176.094 0.171 0.000 1.023 65 V CA -0.366 62.083 62.300 0.248 0.000 0.857 65 V CB 1.511 33.600 31.823 0.444 0.000 0.985 65 V HN 0.702 nan 8.190 nan 0.000 0.443 66 I N 4.649 125.299 120.570 0.134 0.000 2.328 66 I HA 0.376 4.561 4.170 0.025 0.000 0.287 66 I C -0.180 175.926 176.117 -0.018 0.000 1.012 66 I CA -0.370 60.958 61.300 0.047 0.000 1.195 66 I CB 1.427 39.521 38.000 0.156 0.000 1.350 66 I HN 0.524 nan 8.210 nan 0.000 0.464 67 N N 8.055 126.693 118.700 -0.104 0.000 2.437 67 N HA 0.506 5.261 4.740 0.025 0.000 0.259 67 N C -0.947 174.460 175.510 -0.173 0.000 0.983 67 N CA -0.229 52.668 53.050 -0.255 0.000 0.937 67 N CB 0.942 39.503 38.487 0.124 0.000 1.122 67 N HN 0.482 nan 8.380 nan 0.000 0.499 71 D N -0.102 120.474 120.400 0.293 0.000 2.265 71 D HA -0.128 4.527 4.640 0.025 0.000 0.208 71 D C 1.455 177.805 176.300 0.082 0.000 0.977 71 D CA 1.826 55.897 54.000 0.118 0.000 0.871 71 D CB -0.042 40.768 40.800 0.017 0.000 0.925 71 D HN 0.458 nan 8.370 nan 0.000 0.485 72 S N -0.530 115.229 115.700 0.099 0.000 2.515 72 S HA -0.041 4.444 4.470 0.025 0.000 0.231 72 S C 1.156 175.782 174.600 0.044 0.000 0.987 72 S CA -0.109 58.129 58.200 0.063 0.000 0.936 72 S CB -0.093 63.148 63.200 0.067 0.000 0.766 72 S HN 0.093 nan 8.310 nan 0.000 0.528 73 S N 2.274 118.001 115.700 0.045 0.000 2.560 73 S HA 0.088 4.573 4.470 0.025 0.000 0.284 73 S C 1.347 175.945 174.600 -0.003 0.000 1.327 73 S CA -0.289 57.922 58.200 0.017 0.000 1.055 73 S CB 0.672 63.877 63.200 0.009 0.000 0.868 73 S HN 0.636 nan 8.310 nan 0.000 0.506 74 K N 2.785 123.176 120.400 -0.016 0.000 2.211 74 K HA -0.122 4.213 4.320 0.025 0.000 0.204 74 K C 0.635 177.212 176.600 -0.039 0.000 1.047 74 K CA 1.820 58.093 56.287 -0.023 0.000 0.935 74 K CB -0.208 32.277 32.500 -0.025 0.000 0.728 74 K HN 0.616 nan 8.250 nan 0.000 0.452 75 D N 1.140 121.506 120.400 -0.057 0.000 2.349 75 D HA 0.087 4.742 4.640 0.025 0.000 0.215 75 D C 0.211 176.429 176.300 -0.137 0.000 1.016 75 D CA 0.232 54.179 54.000 -0.089 0.000 0.870 75 D CB 0.364 41.106 40.800 -0.097 0.000 0.917 75 D HN 0.376 nan 8.370 nan 0.000 0.524 76 A N 1.554 124.321 122.820 -0.088 0.000 2.498 76 A HA 0.034 4.369 4.320 0.025 0.000 0.239 76 A C 0.310 177.831 177.584 -0.106 0.000 1.068 76 A CA -0.060 51.925 52.037 -0.087 0.000 0.766 76 A CB 0.143 19.147 19.000 0.007 0.000 1.003 76 A HN 0.150 nan 8.150 nan 0.000 0.497 77 H N 2.463 121.559 119.070 0.042 0.000 2.790 77 H HA 0.089 4.660 4.556 0.025 0.000 0.358 77 H C -1.342 173.967 175.328 -0.032 0.000 1.103 77 H CA -1.185 54.865 56.048 0.004 0.000 1.426 77 H CB 0.206 29.965 29.762 -0.004 0.000 1.424 77 H HN 0.445 nan 8.280 nan 0.000 0.599 78 P HA -0.095 nan 4.420 nan 0.000 0.218 78 P C 0.310 177.589 177.300 -0.035 0.000 1.148 78 P CA 1.445 64.553 63.100 0.013 0.000 0.822 78 P CB 0.517 32.219 31.700 0.002 0.000 0.784 79 D N -1.272 119.088 120.400 -0.067 0.000 2.668 79 D HA 0.017 4.672 4.640 0.025 0.000 0.247 79 D C 0.669 176.807 176.300 -0.271 0.000 1.268 79 D CA -0.225 53.681 54.000 -0.157 0.000 0.842 79 D CB 0.058 40.770 40.800 -0.146 0.000 1.399 79 D HN -0.058 nan 8.370 nan 0.000 0.530 80 E N 1.102 121.138 120.200 -0.273 0.000 2.110 80 E HA -0.116 4.249 4.350 0.025 0.000 0.193 80 E C 1.793 177.860 176.600 -0.888 0.000 0.988 80 E CA 1.427 57.555 56.400 -0.454 0.000 0.804 80 E CB 0.052 29.684 29.700 -0.112 0.000 0.745 80 E HN 0.510 nan 8.360 nan 0.000 0.458 81 G N 1.533 109.684 108.800 -1.082 0.000 2.440 81 G HA2 -0.354 3.621 3.960 0.025 0.000 0.218 81 G HA3 -0.354 3.621 3.960 0.025 0.000 0.218 81 G C 1.545 176.095 174.900 -0.583 0.000 1.154 81 G CA 1.066 45.449 45.100 -1.195 0.000 0.767 81 G HN 0.268 nan 8.290 nan 0.000 0.552 82 K N 0.092 120.238 120.400 -0.423 0.000 2.032 82 K HA 0.002 4.337 4.320 0.025 0.000 0.209 82 K C 2.516 178.905 176.600 -0.352 0.000 1.048 82 K CA 1.012 57.121 56.287 -0.297 0.000 0.927 82 K CB -0.299 32.065 32.500 -0.226 0.000 0.712 82 K HN 0.357 nan 8.250 nan 0.000 0.441 83 L N 0.509 121.423 121.223 -0.515 0.000 2.046 83 L HA -0.182 4.173 4.340 0.025 0.000 0.208 83 L C 2.409 178.898 176.870 -0.634 0.000 1.077 83 L CA 0.872 55.325 54.840 -0.644 0.000 0.747 83 L CB -0.407 41.013 42.059 -1.064 0.000 0.896 83 L HN 0.048 nan 8.230 nan 0.000 0.432 84 V N -0.219 119.293 119.914 -0.669 0.000 2.323 84 V HA -0.239 3.896 4.120 0.025 0.000 0.244 84 V C 2.762 178.774 176.094 -0.136 0.000 1.041 84 V CA 2.291 64.392 62.300 -0.332 0.000 1.025 84 V CB -0.820 30.889 31.823 -0.191 0.000 0.656 84 V HN 0.674 nan 8.190 nan 0.000 0.451 85 T N -2.000 112.463 114.554 -0.152 0.000 2.857 85 T HA -0.230 4.135 4.350 0.025 0.000 0.266 85 T C 1.772 176.434 174.700 -0.063 0.000 1.048 85 T CA 1.352 63.413 62.100 -0.065 0.000 1.139 85 T CB -0.361 68.474 68.868 -0.054 0.000 0.874 85 T HN 0.496 nan 8.240 nan 0.000 0.455 86 Q N 0.955 120.692 119.800 -0.105 0.000 2.224 86 Q HA 0.172 4.527 4.340 0.025 0.000 0.203 86 Q C 2.335 178.310 176.000 -0.041 0.000 0.970 86 Q CA 1.147 56.905 55.803 -0.075 0.000 0.865 86 Q CB -0.286 28.395 28.738 -0.096 0.000 0.922 86 Q HN 0.742 nan 8.270 nan 0.000 0.445 87 A N 0.476 123.277 122.820 -0.032 0.000 2.278 87 A HA 0.394 4.730 4.320 0.025 0.000 0.212 87 A C 0.867 178.470 177.584 0.033 0.000 1.213 87 A CA 0.680 52.732 52.037 0.024 0.000 0.840 87 A CB -0.379 18.676 19.000 0.091 0.000 0.866 87 A HN 0.367 nan 8.150 nan 0.000 0.489 91 Y N 0.899 121.217 120.300 0.030 0.000 2.393 91 Y HA 0.625 5.190 4.550 0.025 0.000 0.341 91 Y C -1.298 174.644 175.900 0.069 0.000 0.988 91 Y CA -0.490 57.636 58.100 0.044 0.000 1.078 91 Y CB 1.431 39.906 38.460 0.026 0.000 1.203 91 Y HN 0.178 nan 8.280 nan 0.000 0.453 92 V N 7.015 126.669 119.914 -0.433 0.000 2.588 92 V HA 0.273 4.408 4.120 0.025 0.000 0.304 92 V C -1.603 174.157 176.094 -0.557 0.000 1.042 92 V CA -1.007 61.077 62.300 -0.359 0.000 0.877 92 V CB 1.531 33.277 31.823 -0.129 0.000 0.996 92 V HN 0.646 nan 8.190 nan 0.000 0.425 93 Y N 5.881 125.860 120.300 -0.534 0.000 2.328 93 Y HA 0.726 5.291 4.550 0.025 0.000 0.333 93 Y C -0.467 175.356 175.900 -0.129 0.000 0.958 93 Y CA -1.494 56.379 58.100 -0.378 0.000 1.167 93 Y CB 1.461 39.780 38.460 -0.235 0.000 1.151 93 Y HN 0.572 nan 8.280 nan 0.000 0.470 94 I N 9.755 130.090 120.570 -0.393 0.000 2.698 94 I HA 0.269 4.454 4.170 0.025 0.000 0.276 94 I C -2.573 173.296 176.117 -0.412 0.000 1.166 94 I CA -1.910 59.196 61.300 -0.322 0.000 1.101 94 I CB 1.384 39.355 38.000 -0.048 0.000 1.305 94 I HN 0.430 nan 8.210 nan 0.000 0.526 95 P HA 0.105 nan 4.420 nan 0.000 0.271 95 P C -0.426 176.773 177.300 -0.168 0.000 1.226 95 P CA 0.071 62.925 63.100 -0.409 0.000 0.765 95 P CB 1.512 32.955 31.700 -0.428 0.000 0.835 96 V N 4.051 123.911 119.914 -0.090 0.000 2.384 96 V HA 0.158 4.293 4.120 0.025 0.000 0.287 96 V C 0.413 176.561 176.094 0.089 0.000 1.020 96 V CA -0.546 61.755 62.300 0.001 0.000 0.850 96 V CB 1.500 33.303 31.823 -0.033 0.000 0.987 96 V HN 0.475 nan 8.190 nan 0.000 0.436 97 D N 4.037 124.491 120.400 0.090 0.000 2.358 97 D HA -0.040 4.615 4.640 0.025 0.000 0.258 97 D C 0.882 177.319 176.300 0.230 0.000 1.223 97 D CA -0.147 53.931 54.000 0.131 0.000 0.886 97 D CB 0.703 41.542 40.800 0.065 0.000 1.120 97 D HN 0.731 nan 8.370 nan 0.000 0.482 98 W N 3.985 125.371 121.300 0.143 0.000 2.325 98 W HA -0.205 4.466 4.660 0.018 0.000 0.299 98 W C 0.704 177.411 176.519 0.313 0.000 1.215 98 W CA 0.891 58.393 57.345 0.262 0.000 1.244 98 W CB 0.279 29.762 29.460 0.039 0.000 1.140 98 W HN 0.556 nan 8.180 nan 0.000 0.523 99 Q N -0.487 119.381 119.800 0.114 0.000 2.360 99 Q HA -0.054 4.301 4.340 0.025 0.000 0.202 99 Q C -0.062 175.907 176.000 -0.052 0.000 0.915 99 Q CA 0.291 56.101 55.803 0.011 0.000 0.943 99 Q CB -0.016 28.788 28.738 0.110 0.000 1.064 99 Q HN 0.041 nan 8.270 nan 0.000 0.511 100 N N 0.567 119.221 118.700 -0.077 0.000 2.679 100 N HA 0.107 4.862 4.740 0.025 0.000 0.240 100 N C -2.954 172.453 175.510 -0.171 0.000 1.537 100 N CA -1.341 51.637 53.050 -0.121 0.000 0.793 100 N CB 0.846 39.298 38.487 -0.057 0.000 1.391 100 N HN -0.136 nan 8.380 nan 0.000 0.524 101 P HA 0.171 nan 4.420 nan 0.000 0.269 101 P C -0.859 176.266 177.300 -0.292 0.000 1.209 101 P CA 0.220 63.077 63.100 -0.405 0.000 0.776 101 P CB 1.137 32.184 31.700 -1.088 0.000 0.876 102 K N 1.145 121.441 120.400 -0.174 0.000 2.426 102 K HA 0.294 4.629 4.320 0.025 0.000 0.251 102 K C 1.066 177.581 176.600 -0.142 0.000 0.941 102 K CA -0.988 55.214 56.287 -0.141 0.000 0.808 102 K CB 2.044 34.492 32.500 -0.087 0.000 1.265 102 K HN -0.075 nan 8.250 nan 0.000 0.432 103 V N 1.843 121.668 119.914 -0.148 0.000 2.469 103 V HA -0.280 3.855 4.120 0.025 0.000 0.251 103 V C 2.193 178.194 176.094 -0.154 0.000 1.064 103 V CA 2.322 64.523 62.300 -0.165 0.000 1.066 103 V CB -0.873 30.872 31.823 -0.131 0.000 0.667 103 V HN 0.903 nan 8.190 nan 0.000 0.461 104 E N 0.041 120.181 120.200 -0.100 0.000 2.204 104 E HA -0.259 4.106 4.350 0.025 0.000 0.195 104 E C 1.506 178.074 176.600 -0.053 0.000 0.990 104 E CA 1.600 57.958 56.400 -0.071 0.000 0.821 104 E CB -0.371 29.303 29.700 -0.044 0.000 0.750 104 E HN 0.562 nan 8.360 nan 0.000 0.477 105 D N 1.215 121.600 120.400 -0.026 0.000 2.117 105 D HA -0.122 4.533 4.640 0.025 0.000 0.197 105 D C 2.243 178.581 176.300 0.065 0.000 0.987 105 D CA 1.362 55.418 54.000 0.093 0.000 0.829 105 D CB -0.203 40.735 40.800 0.231 0.000 0.961 105 D HN 0.160 nan 8.370 nan 0.000 0.460 106 V N 1.140 120.886 119.914 -0.280 0.000 2.343 106 V HA -0.208 3.927 4.120 0.025 0.000 0.247 106 V C 2.454 178.140 176.094 -0.679 0.000 1.051 106 V CA 1.586 63.446 62.300 -0.733 0.000 1.036 106 V CB -0.457 30.823 31.823 -0.905 0.000 0.654 106 V HN 0.076 nan 8.190 nan 0.000 0.451 107 E N 1.092 121.043 120.200 -0.415 0.000 2.110 107 E HA -0.170 4.195 4.350 0.025 0.000 0.193 107 E C 2.115 178.693 176.600 -0.036 0.000 0.988 107 E CA 1.684 57.952 56.400 -0.220 0.000 0.804 107 E CB -0.522 29.130 29.700 -0.080 0.000 0.745 107 E HN 0.502 nan 8.360 nan 0.000 0.458 108 A N -0.100 122.722 122.820 0.004 0.000 1.902 108 A HA -0.135 4.200 4.320 0.025 0.000 0.217 108 A C 2.200 179.881 177.584 0.162 0.000 1.181 108 A CA 1.429 53.514 52.037 0.080 0.000 0.623 108 A CB -0.958 18.087 19.000 0.075 0.000 0.818 108 A HN 0.442 nan 8.150 nan 0.000 0.443 109 F N -0.046 119.938 119.950 0.057 0.000 2.134 109 F HA -0.116 4.426 4.527 0.026 0.000 0.299 109 F C 1.861 177.817 175.800 0.261 0.000 1.097 109 F CA 1.194 59.290 58.000 0.159 0.000 1.264 109 F CB -0.415 38.751 39.000 0.276 0.000 1.001 109 F HN 0.217 nan 8.300 nan 0.000 0.479 110 F N 0.774 120.699 119.950 -0.041 0.000 2.134 110 F HA -0.084 4.457 4.527 0.023 0.000 0.299 110 F C 2.690 178.436 175.800 -0.090 0.000 1.097 110 F CA 0.778 58.723 58.000 -0.091 0.000 1.264 110 F CB -1.902 37.125 39.000 0.045 0.000 1.001 110 F HN 0.099 nan 8.300 nan 0.000 0.479 111 A N 0.067 122.985 122.820 0.164 0.000 1.902 111 A HA 0.146 4.481 4.320 0.025 0.000 0.217 111 A C 1.867 179.477 177.584 0.044 0.000 1.181 111 A CA 1.048 53.137 52.037 0.087 0.000 0.623 111 A CB -1.222 17.824 19.000 0.076 0.000 0.818 111 A HN 0.243 nan 8.150 nan 0.000 0.443 115 Q N 0.222 119.980 119.800 -0.070 0.000 2.451 115 Q HA 0.043 4.398 4.340 0.025 0.000 0.206 115 Q C 0.132 175.819 176.000 -0.521 0.000 0.947 115 Q CA 0.944 56.601 55.803 -0.244 0.000 0.937 115 Q CB 0.048 28.631 28.738 -0.258 0.000 1.025 115 Q HN 0.505 nan 8.270 nan 0.000 0.511 116 H N -0.923 118.129 119.070 -0.029 0.000 2.651 116 H HA 0.242 4.813 4.556 0.025 0.000 0.241 116 H C -0.588 174.728 175.328 -0.019 0.000 1.225 116 H CA -0.360 55.676 56.048 -0.021 0.000 0.942 116 H CB 0.411 30.157 29.762 -0.027 0.000 1.996 116 H HN -0.107 nan 8.280 nan 0.000 0.600 117 K N 0.518 120.936 120.400 0.030 0.000 2.484 117 K HA 0.168 4.503 4.320 0.025 0.000 0.280 117 K C 1.074 177.697 176.600 0.038 0.000 1.013 117 K CA 1.075 57.381 56.287 0.032 0.000 1.029 117 K CB 0.440 32.946 32.500 0.010 0.000 0.902 117 K HN 0.660 nan 8.250 nan 0.000 0.481 118 G N 1.876 110.702 108.800 0.044 0.000 2.179 118 G HA2 -0.234 3.741 3.960 0.025 0.000 0.260 118 G HA3 -0.234 3.741 3.960 0.025 0.000 0.260 118 G C -0.134 174.795 174.900 0.048 0.000 0.977 118 G CA 0.058 45.182 45.100 0.040 0.000 0.641 118 G HN 0.432 nan 8.290 nan 0.000 0.533 119 K N 1.153 121.591 120.400 0.064 0.000 2.098 119 K HA 0.453 4.788 4.320 0.025 0.000 0.258 119 K C -0.364 176.269 176.600 0.055 0.000 0.973 119 K CA -0.737 55.592 56.287 0.069 0.000 0.898 119 K CB 0.880 33.445 32.500 0.108 0.000 1.057 119 K HN 0.162 nan 8.250 nan 0.000 0.447 120 D N 1.466 121.896 120.400 0.049 0.000 2.312 120 D HA 0.174 4.829 4.640 0.025 0.000 0.252 120 D C -0.327 175.997 176.300 0.040 0.000 1.150 120 D CA -0.132 53.895 54.000 0.045 0.000 0.870 120 D CB 1.141 41.968 40.800 0.043 0.000 1.153 120 D HN -0.024 nan 8.370 nan 0.000 0.457 121 V N 3.033 122.971 119.914 0.039 0.000 2.604 121 V HA 0.304 4.439 4.120 0.025 0.000 0.305 121 V C -0.249 175.889 176.094 0.074 0.000 1.043 121 V CA -0.976 61.346 62.300 0.037 0.000 0.888 121 V CB 2.129 33.954 31.823 0.005 0.000 0.995 121 V HN 0.316 nan 8.190 nan 0.000 0.429 122 L N 5.481 126.763 121.223 0.099 0.000 2.296 122 L HA 0.751 5.106 4.340 0.025 0.000 0.286 122 L C -0.571 176.406 176.870 0.178 0.000 1.023 122 L CA -0.069 54.851 54.840 0.133 0.000 0.812 122 L CB 1.683 43.826 42.059 0.140 0.000 1.223 122 L HN 0.503 nan 8.230 nan 0.000 0.421 123 V N 6.325 126.347 119.914 0.180 0.000 2.417 123 V HA 0.664 4.799 4.120 0.025 0.000 0.291 123 V C -0.828 175.347 176.094 0.135 0.000 1.024 123 V CA -0.052 62.342 62.300 0.155 0.000 0.861 123 V CB 1.137 33.053 31.823 0.155 0.000 0.985 123 V HN 1.123 nan 8.190 nan 0.000 0.436 124 H N 5.012 124.103 119.070 0.035 0.000 2.949 124 H HA 0.885 5.456 4.556 0.025 0.000 0.356 124 H C -0.135 175.186 175.328 -0.011 0.000 1.212 124 H CA -0.082 55.974 56.048 0.014 0.000 1.136 124 H CB 1.608 31.398 29.762 0.046 0.000 1.869 124 H HN 0.847 nan 8.280 nan 0.000 0.556 125 C N 0.143 119.497 119.300 0.091 0.000 3.961 125 C HA 0.468 4.944 4.460 0.025 0.000 0.314 125 C C 1.288 176.367 174.990 0.149 0.000 5.085 125 C CA -0.164 58.864 59.018 0.015 0.000 1.563 125 C CB -0.083 27.597 27.740 -0.100 0.000 5.892 125 C HN 0.810 nan 8.230 nan 0.000 0.504 126 L N 1.415 122.635 121.223 -0.005 0.000 2.130 126 L HA 0.529 4.884 4.340 0.025 0.000 0.200 126 L C 1.818 178.653 176.870 -0.058 0.000 1.075 126 L CA 2.697 57.514 54.840 -0.037 0.000 0.768 126 L CB -0.530 41.462 42.059 -0.112 0.000 0.933 126 L HN 0.912 nan 8.230 nan 0.000 0.451 127 A N -1.606 121.163 122.820 -0.084 0.000 2.624 127 A HA 0.303 4.638 4.320 0.025 0.000 0.287 127 A C 0.639 178.107 177.584 -0.194 0.000 1.087 127 A CA 0.338 52.317 52.037 -0.098 0.000 0.964 127 A CB -0.330 18.647 19.000 -0.038 0.000 1.231 127 A HN 0.439 nan 8.150 nan 0.000 0.551 128 N N -1.945 116.664 118.700 -0.152 0.000 2.829 128 N HA -0.238 4.517 4.740 0.025 0.000 0.250 128 N C 0.156 175.495 175.510 -0.285 0.000 1.090 128 N CA 1.586 54.536 53.050 -0.168 0.000 0.781 128 N CB -2.031 36.370 38.487 -0.144 0.000 1.124 128 N HN 0.597 nan 8.380 nan 0.000 0.559 129 Y N 0.382 120.434 120.300 -0.415 0.000 2.138 129 Y HA 0.102 4.663 4.550 0.018 0.000 0.286 129 Y C 2.451 178.263 175.900 -0.147 0.000 1.115 129 Y CA 1.755 59.447 58.100 -0.680 0.000 1.105 129 Y CB -0.350 37.336 38.460 -1.290 0.000 1.004 129 Y HN 0.042 nan 8.280 nan 0.000 0.494 130 R N 0.067 120.530 120.500 -0.061 0.000 2.096 130 R HA -0.223 4.132 4.340 0.025 0.000 0.240 130 R C 2.454 178.737 176.300 -0.028 0.000 1.139 130 R CA 1.515 57.573 56.100 -0.071 0.000 0.952 130 R CB -0.794 29.419 30.300 -0.146 0.000 0.854 130 R HN 0.377 nan 8.270 nan 0.000 0.436 131 A N 0.877 123.657 122.820 -0.067 0.000 1.902 131 A HA -0.185 4.150 4.320 0.025 0.000 0.217 131 A C 2.238 179.894 177.584 0.119 0.000 1.181 131 A CA 1.917 53.926 52.037 -0.047 0.000 0.623 131 A CB -0.599 18.382 19.000 -0.032 0.000 0.818 131 A HN 0.475 nan 8.150 nan 0.000 0.443 132 S N 0.162 115.973 115.700 0.185 0.000 2.383 132 S HA 0.070 4.555 4.470 0.025 0.000 0.227 132 S C 2.081 176.898 174.600 0.362 0.000 1.026 132 S CA 1.232 59.588 58.200 0.259 0.000 0.981 132 S CB -0.636 62.709 63.200 0.241 0.000 0.818 132 S HN 0.855 nan 8.310 nan 0.000 0.472 133 A N 1.168 124.266 122.820 0.464 0.000 1.902 133 A HA 0.125 4.460 4.320 0.025 0.000 0.217 133 A C 1.904 179.833 177.584 0.575 0.000 1.181 133 A CA 1.305 53.626 52.037 0.472 0.000 0.623 133 A CB -0.990 18.346 19.000 0.559 0.000 0.818 133 A HN 0.495 nan 8.150 nan 0.000 0.443 134 F N 0.122 120.202 119.950 0.218 0.000 2.146 134 F HA 0.003 4.543 4.527 0.022 0.000 0.298 134 F C 2.804 178.773 175.800 0.282 0.000 1.096 134 F CA 0.361 58.419 58.000 0.097 0.000 1.275 134 F CB -0.913 37.826 39.000 -0.435 0.000 1.008 134 F HN 0.261 nan 8.300 nan 0.000 0.480 135 A N -0.738 122.337 122.820 0.425 0.000 1.908 135 A HA -0.283 4.052 4.320 0.025 0.000 0.218 135 A C 2.141 179.986 177.584 0.436 0.000 1.181 135 A CA 1.731 54.053 52.037 0.476 0.000 0.627 135 A CB -1.584 17.619 19.000 0.339 0.000 0.818 135 A HN 0.465 nan 8.150 nan 0.000 0.445 136 Y N 0.595 121.063 120.300 0.279 0.000 2.081 136 Y HA -0.233 4.340 4.550 0.038 0.000 0.280 136 Y C 1.992 178.008 175.900 0.193 0.000 1.163 136 Y CA 2.095 60.313 58.100 0.196 0.000 1.135 136 Y CB -0.467 38.075 38.460 0.137 0.000 0.970 136 Y HN 0.219 nan 8.280 nan 0.000 0.498 137 L N -1.116 120.216 121.223 0.182 0.000 2.083 137 L HA -0.245 4.110 4.340 0.025 0.000 0.209 137 L C 2.393 179.342 176.870 0.131 0.000 1.083 137 L CA 1.774 56.695 54.840 0.135 0.000 0.752 137 L CB -0.894 41.347 42.059 0.303 0.000 0.899 137 L HN 0.372 nan 8.230 nan 0.000 0.433 138 Y N 0.931 121.361 120.300 0.217 0.000 2.145 138 Y HA -0.284 4.280 4.550 0.024 0.000 0.286 138 Y C 2.673 178.390 175.900 -0.305 0.000 1.145 138 Y CA 1.638 59.658 58.100 -0.132 0.000 1.148 138 Y CB -0.287 38.291 38.460 0.197 0.000 0.981 138 Y HN 0.165 nan 8.280 nan 0.000 0.507 139 Q N -0.363 119.287 119.800 -0.251 0.000 2.124 139 Q HA -0.188 4.167 4.340 0.025 0.000 0.202 139 Q C 2.221 177.948 176.000 -0.454 0.000 0.977 139 Q CA 1.609 57.199 55.803 -0.357 0.000 0.850 139 Q CB -0.361 28.320 28.738 -0.096 0.000 0.901 139 Q HN 0.532 nan 8.270 nan 0.000 0.429 140 L N 1.548 122.460 121.223 -0.518 0.000 1.994 140 L HA -0.223 4.132 4.340 0.025 0.000 0.208 140 L C 2.339 178.834 176.870 -0.624 0.000 1.071 140 L CA 1.934 56.457 54.840 -0.528 0.000 0.745 140 L CB -0.462 41.243 42.059 -0.591 0.000 0.892 140 L HN 0.033 nan 8.230 nan 0.000 0.431 141 K N -1.148 118.727 120.400 -0.875 0.000 2.103 141 K HA -0.214 4.121 4.320 0.025 0.000 0.207 141 K C 1.859 177.983 176.600 -0.794 0.000 1.048 141 K CA 1.551 57.115 56.287 -1.206 0.000 0.930 141 K CB -0.115 31.563 32.500 -1.371 0.000 0.716 141 K HN 0.451 nan 8.250 nan 0.000 0.444 142 Q N -0.605 118.735 119.800 -0.767 0.000 2.482 142 Q HA 0.002 4.357 4.340 0.025 0.000 0.209 142 Q C 0.886 176.664 176.000 -0.369 0.000 0.961 142 Q CA 1.015 56.464 55.803 -0.589 0.000 0.945 142 Q CB 0.460 28.757 28.738 -0.736 0.000 1.012 142 Q HN 0.668 nan 8.270 nan 0.000 0.515 143 G N 1.218 109.820 108.800 -0.329 0.000 2.147 143 G HA2 -0.329 3.646 3.960 0.025 0.000 0.244 143 G HA3 -0.329 3.646 3.960 0.025 0.000 0.244 143 G C 0.589 175.405 174.900 -0.140 0.000 1.005 143 G CA 0.541 45.528 45.100 -0.189 0.000 0.713 143 G HN 0.443 nan 8.290 nan 0.000 0.515 144 Q N -0.542 119.155 119.800 -0.171 0.000 2.403 144 Q HA 0.147 4.502 4.340 0.025 0.000 0.203 144 Q C 1.242 177.213 176.000 -0.048 0.000 0.932 144 Q CA 0.255 55.996 55.803 -0.104 0.000 0.945 144 Q CB 0.241 28.910 28.738 -0.114 0.000 1.045 144 Q HN 0.530 nan 8.270 nan 0.000 0.511 145 N N 1.428 120.110 118.700 -0.031 0.000 2.688 145 N HA -0.104 4.652 4.740 0.025 0.000 0.258 145 N C -2.591 172.955 175.510 0.061 0.000 1.016 145 N CA 0.174 53.256 53.050 0.055 0.000 0.747 145 N CB -0.174 38.339 38.487 0.044 0.000 0.895 145 N HN 0.209 nan 8.380 nan 0.000 0.543 146 P HA 0.074 nan 4.420 nan 0.000 0.269 146 P C 0.213 177.658 177.300 0.242 0.000 1.209 146 P CA -0.130 63.046 63.100 0.127 0.000 0.776 146 P CB 0.614 32.378 31.700 0.107 0.000 0.876 150 Q N 1.033 120.852 119.800 0.031 0.000 2.096 150 Q HA 0.075 4.430 4.340 0.025 0.000 0.197 150 Q C 0.832 176.872 176.000 0.066 0.000 0.964 150 Q CA 1.582 57.413 55.803 0.048 0.000 0.838 150 Q CB -0.654 28.117 28.738 0.054 0.000 0.906 150 Q HN 0.636 nan 8.270 nan 0.000 0.444 154 P HA 0.026 nan 4.420 nan 0.000 0.225 154 P C 0.386 177.390 177.300 -0.495 0.000 1.148 154 P CA 0.830 63.738 63.100 -0.321 0.000 0.779 154 P CB -0.153 31.258 31.700 -0.480 0.000 0.780 155 W N 0.189 121.319 121.300 -0.283 0.000 2.678 155 W HA -0.041 4.632 4.660 0.022 0.000 0.256 155 W C 1.454 178.018 176.519 0.075 0.000 1.280 155 W CA 1.058 58.381 57.345 -0.036 0.000 1.345 155 W CB -1.298 28.204 29.460 0.069 0.000 1.118 155 W HN 0.105 nan 8.180 nan 0.000 0.629 156 N N 0.412 119.229 118.700 0.196 0.000 1.111 156 N HA -0.373 4.382 4.740 0.025 0.000 0.131 156 N C 0.344 175.968 175.510 0.191 0.000 0.608 156 N CA 2.212 55.353 53.050 0.151 0.000 0.899 156 N CB -1.310 37.237 38.487 0.101 0.000 1.303 156 N HN -0.009 nan 8.380 nan 0.000 0.543 157 D N 0.120 120.623 120.400 0.172 0.000 2.342 157 D HA 0.112 4.767 4.640 0.025 0.000 0.221 157 D C 0.500 176.925 176.300 0.209 0.000 1.101 157 D CA 0.232 54.325 54.000 0.155 0.000 0.837 157 D CB -0.141 40.721 40.800 0.104 0.000 0.938 157 D HN 0.539 nan 8.370 nan 0.000 0.508 158 E N -0.003 120.397 120.200 0.333 0.000 2.442 158 E HA -0.042 4.323 4.350 0.025 0.000 0.195 158 E C 1.750 178.676 176.600 0.544 0.000 1.030 158 E CA -0.142 56.503 56.400 0.409 0.000 0.869 158 E CB 0.337 30.356 29.700 0.532 0.000 0.857 158 E HN 0.090 nan 8.360 nan 0.000 0.505 159 L N 1.492 123.040 121.223 0.541 0.000 2.043 159 L HA -0.205 4.151 4.340 0.025 0.000 0.212 159 L C 2.228 179.284 176.870 0.310 0.000 1.075 159 L CA 2.094 57.205 54.840 0.452 0.000 0.752 159 L CB -0.587 41.532 42.059 0.100 0.000 0.891 159 L HN 0.062 nan 8.230 nan 0.000 0.432 160 A N -0.867 122.064 122.820 0.185 0.000 2.067 160 A HA -0.107 4.228 4.320 0.025 0.000 0.219 160 A C 1.970 179.596 177.584 0.071 0.000 1.158 160 A CA 1.444 53.546 52.037 0.108 0.000 0.661 160 A CB -0.730 18.312 19.000 0.070 0.000 0.801 160 A HN 0.442 nan 8.150 nan 0.000 0.452 161 I N -1.582 119.006 120.570 0.030 0.000 3.291 161 I HA -0.046 4.139 4.170 0.025 0.000 0.279 161 I C -0.182 175.716 176.117 -0.366 0.000 1.294 161 I CA 0.691 61.884 61.300 -0.179 0.000 1.428 161 I CB -1.263 36.568 38.000 -0.282 0.000 1.070 161 I HN 0.313 nan 8.210 nan 0.000 0.478 162 Y N 1.765 122.199 120.300 0.224 0.000 2.837 162 Y HA 0.334 4.898 4.550 0.023 0.000 0.356 162 Y C -1.399 174.615 175.900 0.190 0.000 1.035 162 Y CA -2.710 55.537 58.100 0.245 0.000 1.165 162 Y CB 0.211 38.906 38.460 0.391 0.000 1.147 162 Y HN -0.016 nan 8.280 nan 0.000 0.628 163 P HA -0.181 nan 4.420 nan 0.000 0.219 163 P C 0.831 178.172 177.300 0.068 0.000 1.146 163 P CA 1.545 64.709 63.100 0.106 0.000 0.808 163 P CB 0.485 32.216 31.700 0.052 0.000 0.779 164 K N -1.524 118.905 120.400 0.049 0.000 2.148 164 K HA -0.130 4.205 4.320 0.025 0.000 0.204 164 K C 2.082 178.534 176.600 -0.246 0.000 1.050 164 K CA 1.345 57.557 56.287 -0.125 0.000 0.942 164 K CB -0.474 31.897 32.500 -0.214 0.000 0.724 164 K HN 0.211 nan 8.250 nan 0.000 0.446 165 W N 1.555 122.831 121.300 -0.040 0.000 2.453 165 W HA -0.018 4.653 4.660 0.017 0.000 0.289 165 W C 2.490 178.984 176.519 -0.042 0.000 1.215 165 W CA 0.626 57.953 57.345 -0.030 0.000 1.297 165 W CB -0.113 29.387 29.460 0.066 0.000 1.113 165 W HN 0.148 nan 8.180 nan 0.000 0.551 166 Q N 0.585 120.488 119.800 0.172 0.000 2.084 166 Q HA -0.200 4.155 4.340 0.025 0.000 0.202 166 Q C 2.254 178.263 176.000 0.016 0.000 0.978 166 Q CA 2.192 58.038 55.803 0.071 0.000 0.844 166 Q CB -0.342 28.441 28.738 0.075 0.000 0.898 166 Q HN 0.193 nan 8.270 nan 0.000 0.426 167 A N 0.599 123.410 122.820 -0.015 0.000 1.877 167 A HA -0.176 4.159 4.320 0.025 0.000 0.216 167 A C 1.993 179.530 177.584 -0.079 0.000 1.186 167 A CA 1.342 53.349 52.037 -0.051 0.000 0.620 167 A CB -0.809 18.147 19.000 -0.073 0.000 0.822 167 A HN 0.494 nan 8.150 nan 0.000 0.443 168 L N -0.262 120.879 121.223 -0.137 0.000 2.012 168 L HA -0.137 4.218 4.340 0.025 0.000 0.210 168 L C 2.370 179.205 176.870 -0.058 0.000 1.073 168 L CA 1.756 56.499 54.840 -0.162 0.000 0.748 168 L CB -0.388 41.476 42.059 -0.325 0.000 0.891 168 L HN 0.412 nan 8.230 nan 0.000 0.431 169 L N -1.289 119.937 121.223 0.005 0.000 2.083 169 L HA -0.226 4.130 4.340 0.025 0.000 0.209 169 L C 2.343 179.246 176.870 0.055 0.000 1.083 169 L CA 1.756 56.634 54.840 0.063 0.000 0.752 169 L CB -0.896 41.188 42.059 0.042 0.000 0.899 169 L HN 0.325 nan 8.230 nan 0.000 0.433 170 T N -1.183 113.383 114.554 0.019 0.000 2.737 170 T HA -0.238 4.127 4.350 0.025 0.000 0.265 170 T C 1.768 176.468 174.700 0.000 0.000 1.038 170 T CA 1.536 63.645 62.100 0.015 0.000 1.144 170 T CB -0.114 68.755 68.868 0.001 0.000 0.866 170 T HN 0.390 nan 8.240 nan 0.000 0.434 171 E N 0.507 120.692 120.200 -0.024 0.000 2.072 171 E HA -0.113 4.252 4.350 0.025 0.000 0.191 171 E C 2.179 178.754 176.600 -0.041 0.000 0.985 171 E CA 0.939 57.312 56.400 -0.044 0.000 0.801 171 E CB -0.016 29.645 29.700 -0.066 0.000 0.750 171 E HN 0.269 nan 8.360 nan 0.000 0.452 172 V N 0.604 120.513 119.914 -0.010 0.000 2.379 172 V HA -0.178 3.957 4.120 0.025 0.000 0.245 172 V C 2.357 178.522 176.094 0.118 0.000 1.044 172 V CA 1.708 64.035 62.300 0.046 0.000 1.036 172 V CB -0.315 31.554 31.823 0.077 0.000 0.664 172 V HN 0.220 nan 8.190 nan 0.000 0.453 173 S N 0.536 116.309 115.700 0.123 0.000 2.419 173 S HA -0.155 4.330 4.470 0.025 0.000 0.233 173 S C 2.188 176.806 174.600 0.030 0.000 1.016 173 S CA 1.272 59.550 58.200 0.131 0.000 0.974 173 S CB -0.444 62.829 63.200 0.122 0.000 0.786 173 S HN 0.649 nan 8.310 nan 0.000 0.492 174 A N 1.630 124.435 122.820 -0.026 0.000 2.019 174 A HA -0.110 4.225 4.320 0.025 0.000 0.219 174 A C 1.972 179.461 177.584 -0.158 0.000 1.164 174 A CA 1.245 53.240 52.037 -0.070 0.000 0.644 174 A CB -0.330 18.632 19.000 -0.063 0.000 0.805 174 A HN 0.464 nan 8.150 nan 0.000 0.449 175 K N -1.848 118.366 120.400 -0.310 0.000 2.366 175 K HA 0.044 4.379 4.320 0.025 0.000 0.198 175 K C -0.556 175.614 176.600 -0.717 0.000 1.044 175 K CA 0.486 56.417 56.287 -0.592 0.000 0.973 175 K CB -0.012 31.947 32.500 -0.902 0.000 0.767 175 K HN 0.604 nan 8.250 nan 0.000 0.475 176 Y N -0.862 119.398 120.300 -0.067 0.000 2.630 176 Y HA 0.446 5.009 4.550 0.022 0.000 0.337 176 Y C 1.055 176.879 175.900 -0.126 0.000 1.051 176 Y CA -1.221 56.818 58.100 -0.102 0.000 1.121 176 Y CB 0.976 39.351 38.460 -0.142 0.000 1.299 176 Y HN -0.145 nan 8.280 nan 0.000 0.498 177 G N -0.662 108.175 108.800 0.061 0.000 2.975 177 G HA2 0.370 4.345 3.960 0.025 0.000 0.159 177 G HA3 0.370 4.345 3.960 0.025 0.000 0.159 177 G C -1.032 173.765 174.900 -0.172 0.000 1.525 177 G CA -0.104 44.994 45.100 -0.003 0.000 1.075 177 G HN 0.638 nan 8.290 nan 0.000 0.574 178 H N 0.000 119.083 119.070 0.021 0.000 2.539 178 H HA 0.000 4.569 4.556 0.022 0.000 0.296 178 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 178 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496