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_D 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 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 24 I N 1.470 122.034 120.570 -0.009 0.000 2.668 24 I HA 0.038 4.208 4.170 -0.001 0.000 0.285 24 I C 0.600 176.709 176.117 -0.012 0.000 1.168 24 I CA 0.544 61.837 61.300 -0.011 0.000 1.424 24 I CB -0.539 37.455 38.000 -0.011 0.000 1.377 24 I HN 0.261 nan 8.210 nan 0.000 0.560 25 E N 3.378 123.570 120.200 -0.013 0.000 2.166 25 E HA 0.309 4.659 4.350 -0.001 0.000 0.275 25 E C 0.242 176.831 176.600 -0.017 0.000 0.941 25 E CA -0.712 55.679 56.400 -0.015 0.000 0.784 25 E CB 1.570 31.261 29.700 -0.014 0.000 1.115 25 E HN 0.619 nan 8.360 nan 0.000 0.399 26 S N 1.227 116.915 115.700 -0.019 0.000 3.608 26 S HA -0.239 4.230 4.470 -0.001 0.000 0.382 26 S C 0.940 175.527 174.600 -0.023 0.000 0.945 26 S CA 0.552 58.739 58.200 -0.022 0.000 1.256 26 S CB -1.559 61.626 63.200 -0.024 0.000 0.913 26 S HN 0.756 nan 8.310 nan 0.000 0.518 27 I N 1.478 122.035 120.570 -0.021 0.000 2.502 27 I HA -0.290 3.880 4.170 -0.001 0.000 0.258 27 I C 2.451 178.553 176.117 -0.025 0.000 1.172 27 I CA 2.116 63.404 61.300 -0.021 0.000 1.430 27 I CB -0.040 37.949 38.000 -0.018 0.000 1.086 27 I HN 0.675 nan 8.210 nan 0.000 0.440 28 E N 0.394 120.577 120.200 -0.028 0.000 2.204 28 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 28 E C 1.239 177.817 176.600 -0.037 0.000 0.990 28 E CA 1.183 57.562 56.400 -0.034 0.000 0.821 28 E CB -0.899 28.778 29.700 -0.038 0.000 0.750 28 E HN 0.554 nan 8.360 nan 0.000 0.477 29 N N 0.792 119.471 118.700 -0.034 0.000 2.520 29 N HA -0.028 4.711 4.740 -0.001 0.000 0.185 29 N C 1.567 177.058 175.510 -0.032 0.000 1.068 29 N CA 0.633 53.662 53.050 -0.035 0.000 0.911 29 N CB -0.051 38.418 38.487 -0.030 0.000 0.961 29 N HN 0.340 nan 8.380 nan 0.000 0.446 30 L N -0.220 120.985 121.223 -0.029 0.000 2.607 30 L HA 0.169 4.508 4.340 -0.001 0.000 0.228 30 L C 0.851 177.705 176.870 -0.027 0.000 1.123 30 L CA 0.240 55.065 54.840 -0.026 0.000 0.890 30 L CB 0.159 42.205 42.059 -0.021 0.000 1.103 30 L HN -0.041 nan 8.230 nan 0.000 0.468 31 Q N 0.240 120.021 119.800 -0.032 0.000 2.155 31 Q HA 0.345 4.685 4.340 -0.001 0.000 0.220 31 Q C 0.788 176.765 176.000 -0.038 0.000 0.819 31 Q CA 0.217 56.001 55.803 -0.031 0.000 1.032 31 Q CB 1.349 30.069 28.738 -0.030 0.000 1.151 31 Q HN 0.419 nan 8.270 nan 0.000 0.487 32 G N 1.413 110.187 108.800 -0.044 0.000 2.568 32 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.222 32 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.222 32 G C -0.319 174.540 174.900 -0.069 0.000 1.321 32 G CA -0.873 44.195 45.100 -0.053 0.000 0.893 32 G HN 0.238 nan 8.290 nan 0.000 0.569 33 I N 1.463 121.985 120.570 -0.081 0.000 2.668 33 I HA 0.113 4.283 4.170 -0.001 0.000 0.285 33 I C 1.586 177.651 176.117 -0.086 0.000 1.168 33 I CA -0.074 61.163 61.300 -0.105 0.000 1.424 33 I CB 0.538 38.466 38.000 -0.120 0.000 1.377 33 I HN 0.589 nan 8.210 nan 0.000 0.560 34 R N 6.410 126.853 120.500 -0.094 0.000 2.485 34 R HA 0.027 4.367 4.340 -0.001 0.000 0.304 34 R C 0.870 177.124 176.300 -0.076 0.000 0.934 34 R CA 0.875 56.925 56.100 -0.082 0.000 1.102 34 R CB 0.091 30.337 30.300 -0.089 0.000 0.906 34 R HN 0.937 nan 8.270 nan 0.000 0.407 35 A N 3.465 126.241 122.820 -0.073 0.000 2.832 35 A HA -0.211 4.109 4.320 -0.001 0.000 0.280 35 A C 0.035 177.584 177.584 -0.057 0.000 1.464 35 A CA 0.705 52.694 52.037 -0.080 0.000 0.804 35 A CB -1.709 17.224 19.000 -0.113 0.000 1.020 35 A HN 0.673 nan 8.150 nan 0.000 0.563 36 L N -0.108 121.088 121.223 -0.044 0.000 2.410 36 L HA 0.532 4.871 4.340 -0.001 0.000 0.273 36 L C 0.344 177.208 176.870 -0.010 0.000 1.152 36 L CA 1.329 56.154 54.840 -0.024 0.000 0.855 36 L CB 0.843 42.885 42.059 -0.028 0.000 1.129 36 L HN 0.510 nan 8.230 nan 0.000 0.463 37 Q N 4.021 123.828 119.800 0.011 0.000 2.309 37 Q HA 0.230 4.570 4.340 -0.001 0.000 0.254 37 Q C -1.249 174.779 176.000 0.048 0.000 0.938 37 Q CA -0.586 55.232 55.803 0.026 0.000 0.789 37 Q CB 1.316 30.070 28.738 0.027 0.000 1.313 37 Q HN 0.755 nan 8.270 nan 0.000 0.438 38 Q N 2.161 121.989 119.800 0.045 0.000 2.337 38 Q HA 0.013 4.353 4.340 -0.001 0.000 0.270 38 Q C 0.137 176.182 176.000 0.074 0.000 1.002 38 Q CA 0.602 56.439 55.803 0.058 0.000 0.888 38 Q CB 0.834 29.600 28.738 0.047 0.000 1.222 38 Q HN 0.636 nan 8.270 nan 0.000 0.400 39 Q N 1.599 121.456 119.800 0.094 0.000 2.353 39 Q HA 0.360 4.699 4.340 -0.001 0.000 0.240 39 Q C -0.606 175.458 176.000 0.108 0.000 0.868 39 Q CA 0.687 56.559 55.803 0.115 0.000 0.944 39 Q CB 1.518 30.350 28.738 0.156 0.000 1.104 39 Q HN 0.625 nan 8.270 nan 0.000 0.531 40 A N 0.052 122.930 122.820 0.096 0.000 2.540 40 A HA 0.503 4.822 4.320 -0.001 0.000 0.291 40 A C -2.369 175.256 177.584 0.069 0.000 1.083 40 A CA -0.881 51.205 52.037 0.082 0.000 0.650 40 A CB 0.298 19.358 19.000 0.099 0.000 1.292 40 A HN -0.211 nan 8.150 nan 0.000 0.435 41 P HA -0.127 nan 4.420 nan 0.000 0.217 41 P C 0.651 177.982 177.300 0.052 0.000 1.148 41 P CA 1.563 64.692 63.100 0.048 0.000 0.828 41 P CB 0.253 31.976 31.700 0.039 0.000 0.783 42 Q N -1.673 118.164 119.800 0.061 0.000 2.172 42 Q HA 0.284 4.623 4.340 -0.001 0.000 0.217 42 Q C -0.490 175.553 176.000 0.072 0.000 0.832 42 Q CA -0.304 55.535 55.803 0.062 0.000 1.010 42 Q CB 0.534 29.307 28.738 0.058 0.000 1.133 42 Q HN 0.116 nan 8.270 nan 0.000 0.489 43 L N 1.099 122.373 121.223 0.086 0.000 2.441 43 L HA 0.455 4.794 4.340 -0.001 0.000 0.270 43 L C -1.583 175.349 176.870 0.103 0.000 0.973 43 L CA -0.497 54.405 54.840 0.104 0.000 0.842 43 L CB 1.418 43.560 42.059 0.139 0.000 1.239 43 L HN -0.000 nan 8.230 nan 0.000 0.406 44 L N 3.422 124.706 121.223 0.101 0.000 2.331 44 L HA 0.774 5.114 4.340 -0.001 0.000 0.275 44 L C 0.038 176.977 176.870 0.115 0.000 1.022 44 L CA -0.591 54.305 54.840 0.094 0.000 0.812 44 L CB 2.054 44.158 42.059 0.075 0.000 1.257 44 L HN 0.750 nan 8.230 nan 0.000 0.435 45 S N 0.581 116.342 115.700 0.101 0.000 2.536 45 S HA 0.902 5.372 4.470 -0.001 0.000 0.298 45 S C -0.565 174.076 174.600 0.070 0.000 1.083 45 S CA -0.513 57.748 58.200 0.101 0.000 0.995 45 S CB 2.065 65.330 63.200 0.108 0.000 1.058 45 S HN 0.758 nan 8.310 nan 0.000 0.488 46 S N 1.355 117.102 115.700 0.077 0.000 2.661 46 S HA 0.833 5.303 4.470 -0.001 0.000 0.268 46 S C 0.273 174.901 174.600 0.046 0.000 1.162 46 S CA -0.533 57.688 58.200 0.036 0.000 0.817 46 S CB 0.560 63.764 63.200 0.006 0.000 1.141 46 S HN 1.358 nan 8.310 nan 0.000 0.477 47 G N -0.258 108.535 108.800 -0.011 0.000 2.489 47 G HA2 0.481 4.441 3.960 -0.001 0.000 0.271 47 G HA3 0.481 4.441 3.960 -0.001 0.000 0.271 47 G C -0.608 174.277 174.900 -0.026 0.000 1.427 47 G CA -0.625 44.470 45.100 -0.009 0.000 1.057 47 G HN 0.934 nan 8.290 nan 0.000 0.532 48 L N 1.637 122.827 121.223 -0.054 0.000 2.315 48 L HA 0.423 4.763 4.340 -0.001 0.000 0.283 48 L C -2.011 174.716 176.870 -0.238 0.000 1.089 48 L CA -1.962 52.806 54.840 -0.120 0.000 0.833 48 L CB 0.670 42.687 42.059 -0.069 0.000 1.170 48 L HN 0.115 nan 8.230 nan 0.000 0.442 49 P HA 0.236 nan 4.420 nan 0.000 0.275 49 P C -1.170 175.893 177.300 -0.395 0.000 1.227 49 P CA -0.336 62.417 63.100 -0.579 0.000 0.781 49 P CB 0.502 31.524 31.700 -1.129 0.000 0.906 50 N N 0.455 119.000 118.700 -0.259 0.000 2.364 50 N HA 0.031 4.771 4.740 -0.001 0.000 0.264 50 N C 1.056 176.490 175.510 -0.127 0.000 1.263 50 N CA -0.337 52.693 53.050 -0.033 0.000 0.959 50 N CB 0.035 38.520 38.487 -0.003 0.000 1.204 50 N HN 0.463 nan 8.380 nan 0.000 0.550 51 E N -1.103 119.110 120.200 0.021 0.000 2.058 51 E HA -0.331 4.019 4.350 -0.001 0.000 0.194 51 E C 1.471 178.106 176.600 0.058 0.000 0.997 51 E CA 1.106 57.556 56.400 0.083 0.000 0.801 51 E CB -0.052 29.660 29.700 0.021 0.000 0.746 51 E HN 0.678 nan 8.360 nan 0.000 0.450 52 Q N 0.381 120.177 119.800 -0.007 0.000 2.135 52 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 52 Q C 1.966 177.937 176.000 -0.048 0.000 0.981 52 Q CA 1.775 57.568 55.803 -0.018 0.000 0.856 52 Q CB -0.025 28.697 28.738 -0.026 0.000 0.902 52 Q HN 0.474 nan 8.270 nan 0.000 0.425 53 Q N -0.896 118.821 119.800 -0.138 0.000 2.297 53 Q HA -0.087 4.253 4.340 -0.001 0.000 0.204 53 Q C 1.769 177.638 176.000 -0.219 0.000 0.962 53 Q CA 0.942 56.620 55.803 -0.208 0.000 0.879 53 Q CB -0.023 28.535 28.738 -0.300 0.000 0.947 53 Q HN 0.322 nan 8.270 nan 0.000 0.462 54 F N 0.041 119.956 119.950 -0.059 0.000 2.171 54 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 54 F C 2.418 178.196 175.800 -0.036 0.000 1.090 54 F CA 1.008 58.976 58.000 -0.054 0.000 1.293 54 F CB -0.359 38.591 39.000 -0.083 0.000 1.013 54 F HN -0.063 nan 8.300 nan 0.000 0.486 55 S N 0.241 116.014 115.700 0.121 0.000 2.368 55 S HA -0.104 4.366 4.470 -0.001 0.000 0.224 55 S C 2.191 176.812 174.600 0.035 0.000 1.029 55 S CA 0.855 59.093 58.200 0.063 0.000 0.988 55 S CB -0.475 62.747 63.200 0.037 0.000 0.838 55 S HN 0.269 nan 8.310 nan 0.000 0.462 56 L N 0.983 122.212 121.223 0.010 0.000 2.046 56 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 56 L C 2.236 179.110 176.870 0.007 0.000 1.077 56 L CA 1.067 55.904 54.840 -0.004 0.000 0.747 56 L CB -0.665 41.376 42.059 -0.030 0.000 0.896 56 L HN 0.285 nan 8.230 nan 0.000 0.432 57 L N -0.129 121.102 121.223 0.014 0.000 2.012 57 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 57 L C 2.715 179.618 176.870 0.055 0.000 1.073 57 L CA 1.230 56.093 54.840 0.038 0.000 0.748 57 L CB -0.453 41.648 42.059 0.070 0.000 0.891 57 L HN 0.184 nan 8.230 nan 0.000 0.431 58 K N 0.440 120.880 120.400 0.067 0.000 2.032 58 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 58 K C 2.078 178.701 176.600 0.038 0.000 1.048 58 K CA 1.697 58.017 56.287 0.056 0.000 0.927 58 K CB -0.222 32.309 32.500 0.053 0.000 0.712 58 K HN 0.293 nan 8.250 nan 0.000 0.441 59 Q N -0.815 119.003 119.800 0.030 0.000 2.226 59 Q HA -0.006 4.334 4.340 -0.001 0.000 0.204 59 Q C 1.743 177.755 176.000 0.020 0.000 0.975 59 Q CA 1.313 57.128 55.803 0.021 0.000 0.866 59 Q CB -0.104 28.643 28.738 0.014 0.000 0.915 59 Q HN 0.442 nan 8.270 nan 0.000 0.440 60 A N -0.192 122.641 122.820 0.022 0.000 2.235 60 A HA 0.292 4.612 4.320 -0.001 0.000 0.208 60 A C 1.499 179.100 177.584 0.028 0.000 1.172 60 A CA 0.827 52.877 52.037 0.021 0.000 0.786 60 A CB -0.218 18.793 19.000 0.019 0.000 0.804 60 A HN 0.451 nan 8.150 nan 0.000 0.479 61 G N -1.843 106.976 108.800 0.032 0.000 2.179 61 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.220 61 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.220 61 G C 0.162 175.087 174.900 0.043 0.000 0.990 61 G CA -0.063 45.058 45.100 0.035 0.000 0.646 61 G HN 0.730 nan 8.290 nan 0.000 0.517 62 V N 1.551 121.495 119.914 0.050 0.000 2.599 62 V HA 0.220 4.340 4.120 -0.001 0.000 0.300 62 V C 1.105 177.234 176.094 0.059 0.000 1.034 62 V CA 0.959 63.295 62.300 0.060 0.000 1.115 62 V CB 1.263 33.133 31.823 0.078 0.000 0.934 62 V HN 0.307 nan 8.190 nan 0.000 0.485 63 D N 2.452 122.883 120.400 0.052 0.000 2.379 63 D HA 0.157 4.797 4.640 -0.001 0.000 0.218 63 D C 0.191 176.511 176.300 0.032 0.000 1.006 63 D CA 0.777 54.805 54.000 0.048 0.000 0.893 63 D CB 1.430 42.262 40.800 0.054 0.000 1.019 63 D HN 0.366 nan 8.370 nan 0.000 0.503 64 V N 1.026 120.944 119.914 0.006 0.000 2.808 64 V HA 0.360 4.480 4.120 -0.001 0.000 0.308 64 V C -1.502 174.608 176.094 0.027 0.000 1.099 64 V CA -0.673 61.597 62.300 -0.050 0.000 0.920 64 V CB 2.478 34.110 31.823 -0.318 0.000 1.014 64 V HN -0.242 nan 8.190 nan 0.000 0.425 65 V N 7.692 127.666 119.914 0.100 0.000 2.384 65 V HA 0.550 4.670 4.120 -0.001 0.000 0.287 65 V C -0.161 176.020 176.094 0.144 0.000 1.020 65 V CA -0.367 62.067 62.300 0.223 0.000 0.850 65 V CB 1.542 33.593 31.823 0.380 0.000 0.987 65 V HN 0.700 nan 8.190 nan 0.000 0.436 66 I N 4.622 125.267 120.570 0.124 0.000 2.354 66 I HA 0.376 4.545 4.170 -0.001 0.000 0.286 66 I C -0.167 175.932 176.117 -0.030 0.000 1.007 66 I CA -0.344 60.977 61.300 0.034 0.000 1.167 66 I CB 1.422 39.512 38.000 0.149 0.000 1.320 66 I HN 0.519 nan 8.210 nan 0.000 0.458 67 N N 7.939 126.567 118.700 -0.119 0.000 2.437 67 N HA 0.492 5.232 4.740 -0.001 0.000 0.259 67 N C -0.890 174.513 175.510 -0.178 0.000 0.983 67 N CA -0.216 52.679 53.050 -0.259 0.000 0.937 67 N CB 0.918 39.472 38.487 0.111 0.000 1.122 67 N HN 0.472 nan 8.380 nan 0.000 0.499 71 D N -0.191 120.386 120.400 0.294 0.000 2.263 71 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 71 D C 1.476 177.829 176.300 0.089 0.000 0.971 71 D CA 1.766 55.840 54.000 0.124 0.000 0.867 71 D CB -0.040 40.769 40.800 0.014 0.000 0.929 71 D HN 0.457 nan 8.370 nan 0.000 0.492 72 S N -0.504 115.259 115.700 0.104 0.000 2.515 72 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 72 S C 1.198 175.827 174.600 0.049 0.000 0.987 72 S CA -0.084 58.157 58.200 0.068 0.000 0.936 72 S CB -0.076 63.167 63.200 0.072 0.000 0.766 72 S HN 0.052 nan 8.310 nan 0.000 0.528 73 S N 1.893 117.625 115.700 0.052 0.000 2.560 73 S HA 0.138 4.608 4.470 -0.001 0.000 0.284 73 S C 1.481 176.083 174.600 0.002 0.000 1.327 73 S CA 0.070 58.284 58.200 0.022 0.000 1.055 73 S CB 0.918 64.127 63.200 0.014 0.000 0.868 73 S HN 0.625 nan 8.310 nan 0.000 0.506 74 K N 2.747 123.139 120.400 -0.013 0.000 2.147 74 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 74 K C 0.938 177.515 176.600 -0.039 0.000 1.049 74 K CA 1.788 58.062 56.287 -0.021 0.000 0.936 74 K CB -1.026 31.458 32.500 -0.025 0.000 0.722 74 K HN 0.830 nan 8.250 nan 0.000 0.446 75 D N 0.830 121.197 120.400 -0.055 0.000 2.349 75 D HA 0.220 4.860 4.640 -0.001 0.000 0.215 75 D C 0.654 176.883 176.300 -0.119 0.000 1.016 75 D CA 0.692 54.640 54.000 -0.086 0.000 0.870 75 D CB 0.169 40.912 40.800 -0.096 0.000 0.917 75 D HN 0.590 nan 8.370 nan 0.000 0.524 76 A N 1.323 124.104 122.820 -0.066 0.000 2.425 76 A HA 0.048 4.368 4.320 -0.001 0.000 0.242 76 A C 0.335 177.872 177.584 -0.078 0.000 1.077 76 A CA -0.109 51.897 52.037 -0.052 0.000 0.781 76 A CB 0.182 19.203 19.000 0.035 0.000 1.020 76 A HN 0.158 nan 8.150 nan 0.000 0.494 77 H N 1.811 120.916 119.070 0.059 0.000 2.790 77 H HA 0.082 4.638 4.556 -0.001 0.000 0.358 77 H C -1.370 173.955 175.328 -0.006 0.000 1.103 77 H CA -1.080 54.986 56.048 0.030 0.000 1.426 77 H CB 0.304 30.091 29.762 0.042 0.000 1.424 77 H HN 0.438 nan 8.280 nan 0.000 0.599 78 P HA -0.105 nan 4.420 nan 0.000 0.216 78 P C 0.319 177.615 177.300 -0.005 0.000 1.150 78 P CA 1.472 64.594 63.100 0.036 0.000 0.837 78 P CB 0.468 32.181 31.700 0.023 0.000 0.786 79 D N -1.388 118.995 120.400 -0.027 0.000 2.586 79 D HA 0.020 4.660 4.640 -0.001 0.000 0.254 79 D C 0.618 176.785 176.300 -0.221 0.000 1.248 79 D CA -0.205 53.723 54.000 -0.120 0.000 0.843 79 D CB 0.111 40.840 40.800 -0.117 0.000 1.332 79 D HN -0.033 nan 8.370 nan 0.000 0.523 80 E N 1.102 121.166 120.200 -0.227 0.000 2.153 80 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 80 E C 1.791 177.878 176.600 -0.854 0.000 0.988 80 E CA 1.359 57.513 56.400 -0.410 0.000 0.811 80 E CB 0.072 29.719 29.700 -0.087 0.000 0.746 80 E HN 0.505 nan 8.360 nan 0.000 0.466 81 G N 1.443 109.630 108.800 -1.021 0.000 2.442 81 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.219 81 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.219 81 G C 1.562 176.104 174.900 -0.596 0.000 1.141 81 G CA 1.011 45.393 45.100 -1.197 0.000 0.763 81 G HN 0.238 nan 8.290 nan 0.000 0.554 82 K N 0.037 120.185 120.400 -0.419 0.000 2.062 82 K HA 0.093 4.413 4.320 -0.001 0.000 0.205 82 K C 2.524 178.938 176.600 -0.311 0.000 1.051 82 K CA 0.585 56.705 56.287 -0.278 0.000 0.941 82 K CB -0.262 32.120 32.500 -0.197 0.000 0.719 82 K HN 0.334 nan 8.250 nan 0.000 0.440 83 L N 0.753 121.729 121.223 -0.411 0.000 2.012 83 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 83 L C 2.431 178.991 176.870 -0.517 0.000 1.073 83 L CA 1.093 55.664 54.840 -0.449 0.000 0.748 83 L CB -0.521 41.184 42.059 -0.590 0.000 0.891 83 L HN 0.047 nan 8.230 nan 0.000 0.431 84 V N -0.172 119.325 119.914 -0.696 0.000 2.358 84 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 84 V C 2.731 178.681 176.094 -0.240 0.000 1.047 84 V CA 2.272 64.251 62.300 -0.534 0.000 1.035 84 V CB -0.849 30.680 31.823 -0.490 0.000 0.658 84 V HN 0.674 nan 8.190 nan 0.000 0.452 85 T N -2.091 112.331 114.554 -0.219 0.000 2.857 85 T HA -0.212 4.137 4.350 -0.001 0.000 0.266 85 T C 1.785 176.432 174.700 -0.089 0.000 1.048 85 T CA 1.238 63.275 62.100 -0.107 0.000 1.139 85 T CB -0.335 68.482 68.868 -0.084 0.000 0.874 85 T HN 0.488 nan 8.240 nan 0.000 0.455 86 Q N 1.073 120.802 119.800 -0.118 0.000 2.170 86 Q HA 0.130 4.470 4.340 -0.001 0.000 0.203 86 Q C 2.522 178.489 176.000 -0.056 0.000 0.976 86 Q CA 1.261 57.016 55.803 -0.081 0.000 0.858 86 Q CB -0.366 28.318 28.738 -0.091 0.000 0.907 86 Q HN 0.734 nan 8.270 nan 0.000 0.433 87 A N 0.511 123.294 122.820 -0.063 0.000 2.235 87 A HA 0.315 4.635 4.320 -0.001 0.000 0.208 87 A C 0.964 178.549 177.584 0.001 0.000 1.172 87 A CA 0.850 52.880 52.037 -0.012 0.000 0.786 87 A CB -0.494 18.523 19.000 0.029 0.000 0.804 87 A HN 0.408 nan 8.150 nan 0.000 0.479 91 Y N 0.983 121.279 120.300 -0.007 0.000 2.376 91 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 91 Y C -1.428 174.499 175.900 0.045 0.000 0.965 91 Y CA -0.511 57.589 58.100 0.001 0.000 1.078 91 Y CB 1.439 39.884 38.460 -0.024 0.000 1.193 91 Y HN 0.171 nan 8.280 nan 0.000 0.452 92 V N 7.302 126.939 119.914 -0.461 0.000 2.531 92 V HA 0.258 4.377 4.120 -0.001 0.000 0.301 92 V C -1.525 174.237 176.094 -0.552 0.000 1.034 92 V CA -0.968 61.116 62.300 -0.361 0.000 0.865 92 V CB 1.421 33.167 31.823 -0.127 0.000 0.995 92 V HN 0.648 nan 8.190 nan 0.000 0.424 93 Y N 6.130 126.106 120.300 -0.541 0.000 2.334 93 Y HA 0.710 5.260 4.550 -0.000 0.000 0.336 93 Y C -0.351 175.472 175.900 -0.127 0.000 0.960 93 Y CA -1.435 56.447 58.100 -0.364 0.000 1.164 93 Y CB 1.356 39.688 38.460 -0.214 0.000 1.155 93 Y HN 0.568 nan 8.280 nan 0.000 0.478 94 I N 9.796 130.130 120.570 -0.393 0.000 2.714 94 I HA 0.259 4.429 4.170 -0.001 0.000 0.276 94 I C -2.584 173.292 176.117 -0.401 0.000 1.196 94 I CA -1.907 59.200 61.300 -0.322 0.000 1.068 94 I CB 1.379 39.349 38.000 -0.050 0.000 1.291 94 I HN 0.438 nan 8.210 nan 0.000 0.530 95 P HA 0.101 nan 4.420 nan 0.000 0.271 95 P C -0.374 176.830 177.300 -0.161 0.000 1.233 95 P CA 0.087 62.943 63.100 -0.406 0.000 0.764 95 P CB 1.396 32.839 31.700 -0.430 0.000 0.825 96 V N 4.234 124.099 119.914 -0.082 0.000 2.370 96 V HA 0.150 4.270 4.120 -0.001 0.000 0.283 96 V C 0.535 176.688 176.094 0.098 0.000 1.023 96 V CA -0.517 61.790 62.300 0.013 0.000 0.857 96 V CB 1.365 33.182 31.823 -0.010 0.000 0.985 96 V HN 0.475 nan 8.190 nan 0.000 0.443 97 D N 4.112 124.569 120.400 0.095 0.000 2.358 97 D HA -0.047 4.593 4.640 -0.001 0.000 0.258 97 D C 0.885 177.329 176.300 0.240 0.000 1.223 97 D CA -0.163 53.919 54.000 0.136 0.000 0.886 97 D CB 0.701 41.542 40.800 0.069 0.000 1.120 97 D HN 0.735 nan 8.370 nan 0.000 0.482 98 W N 3.986 125.372 121.300 0.143 0.000 2.325 98 W HA -0.206 4.454 4.660 -0.000 0.000 0.299 98 W C 0.684 177.388 176.519 0.307 0.000 1.215 98 W CA 0.870 58.373 57.345 0.262 0.000 1.244 98 W CB 0.288 29.774 29.460 0.043 0.000 1.140 98 W HN 0.559 nan 8.180 nan 0.000 0.523 99 Q N -0.458 119.419 119.800 0.129 0.000 2.320 99 Q HA -0.051 4.288 4.340 -0.001 0.000 0.201 99 Q C -0.058 175.912 176.000 -0.049 0.000 0.910 99 Q CA 0.284 56.097 55.803 0.018 0.000 0.946 99 Q CB -0.024 28.781 28.738 0.112 0.000 1.062 99 Q HN 0.040 nan 8.270 nan 0.000 0.503 100 N N 0.558 119.213 118.700 -0.076 0.000 2.725 100 N HA 0.103 4.843 4.740 -0.001 0.000 0.225 100 N C -2.960 172.450 175.510 -0.167 0.000 1.465 100 N CA -1.299 51.679 53.050 -0.119 0.000 0.830 100 N CB 0.836 39.291 38.487 -0.055 0.000 1.460 100 N HN -0.131 nan 8.380 nan 0.000 0.538 101 P HA 0.178 nan 4.420 nan 0.000 0.269 101 P C -0.824 176.305 177.300 -0.285 0.000 1.209 101 P CA 0.178 63.041 63.100 -0.394 0.000 0.776 101 P CB 1.219 32.281 31.700 -1.064 0.000 0.876 102 K N 1.056 121.356 120.400 -0.166 0.000 2.385 102 K HA 0.301 4.621 4.320 -0.001 0.000 0.248 102 K C 1.127 177.641 176.600 -0.143 0.000 0.955 102 K CA -0.994 55.210 56.287 -0.138 0.000 0.816 102 K CB 1.975 34.425 32.500 -0.085 0.000 1.250 102 K HN -0.064 nan 8.250 nan 0.000 0.434 103 V N 1.838 121.663 119.914 -0.148 0.000 2.469 103 V HA -0.279 3.841 4.120 -0.001 0.000 0.251 103 V C 2.218 178.218 176.094 -0.157 0.000 1.064 103 V CA 2.306 64.507 62.300 -0.164 0.000 1.066 103 V CB -0.861 30.884 31.823 -0.129 0.000 0.667 103 V HN 0.908 nan 8.190 nan 0.000 0.461 104 E N 0.072 120.210 120.200 -0.103 0.000 2.153 104 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 104 E C 1.536 178.099 176.600 -0.062 0.000 0.988 104 E CA 1.649 58.004 56.400 -0.075 0.000 0.811 104 E CB -0.388 29.284 29.700 -0.047 0.000 0.746 104 E HN 0.558 nan 8.360 nan 0.000 0.466 105 D N 1.140 121.519 120.400 -0.035 0.000 2.117 105 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 105 D C 2.234 178.555 176.300 0.034 0.000 0.987 105 D CA 1.326 55.373 54.000 0.077 0.000 0.829 105 D CB -0.170 40.761 40.800 0.217 0.000 0.961 105 D HN 0.159 nan 8.370 nan 0.000 0.460 106 V N 1.079 120.811 119.914 -0.302 0.000 2.358 106 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 106 V C 2.454 178.122 176.094 -0.709 0.000 1.047 106 V CA 1.533 63.375 62.300 -0.764 0.000 1.035 106 V CB -0.414 30.871 31.823 -0.896 0.000 0.658 106 V HN 0.069 nan 8.190 nan 0.000 0.452 107 E N 1.048 120.982 120.200 -0.442 0.000 2.110 107 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 107 E C 2.130 178.695 176.600 -0.059 0.000 0.988 107 E CA 1.711 57.963 56.400 -0.247 0.000 0.804 107 E CB -0.536 29.109 29.700 -0.092 0.000 0.745 107 E HN 0.498 nan 8.360 nan 0.000 0.458 108 A N -0.028 122.784 122.820 -0.013 0.000 1.902 108 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 108 A C 2.221 179.891 177.584 0.142 0.000 1.181 108 A CA 1.490 53.566 52.037 0.065 0.000 0.623 108 A CB -1.005 18.033 19.000 0.065 0.000 0.818 108 A HN 0.444 nan 8.150 nan 0.000 0.443 109 F N 0.050 120.023 119.950 0.039 0.000 2.102 109 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 109 F C 1.876 177.815 175.800 0.232 0.000 1.105 109 F CA 1.266 59.349 58.000 0.137 0.000 1.239 109 F CB -0.461 38.693 39.000 0.255 0.000 0.991 109 F HN 0.218 nan 8.300 nan 0.000 0.474 110 F N 0.823 120.731 119.950 -0.070 0.000 2.126 110 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 110 F C 2.710 178.444 175.800 -0.110 0.000 1.096 110 F CA 0.804 58.736 58.000 -0.114 0.000 1.255 110 F CB -1.923 37.101 39.000 0.039 0.000 0.997 110 F HN 0.101 nan 8.300 nan 0.000 0.479 111 A N 0.063 122.973 122.820 0.150 0.000 1.902 111 A HA 0.121 4.440 4.320 -0.001 0.000 0.217 111 A C 1.869 179.470 177.584 0.027 0.000 1.181 111 A CA 1.132 53.214 52.037 0.074 0.000 0.623 111 A CB -1.242 17.797 19.000 0.066 0.000 0.818 111 A HN 0.256 nan 8.150 nan 0.000 0.443 115 Q N -0.095 119.658 119.800 -0.077 0.000 2.403 115 Q HA 0.086 4.425 4.340 -0.001 0.000 0.203 115 Q C 0.061 175.768 176.000 -0.488 0.000 0.932 115 Q CA 0.821 56.477 55.803 -0.245 0.000 0.945 115 Q CB 0.229 28.802 28.738 -0.275 0.000 1.045 115 Q HN 0.340 nan 8.270 nan 0.000 0.511 116 H N -0.815 118.236 119.070 -0.032 0.000 2.651 116 H HA 0.225 4.781 4.556 -0.000 0.000 0.241 116 H C -0.861 174.456 175.328 -0.018 0.000 1.225 116 H CA -0.471 55.564 56.048 -0.022 0.000 0.942 116 H CB 0.418 30.165 29.762 -0.026 0.000 1.996 116 H HN -0.096 nan 8.280 nan 0.000 0.600 117 K N 0.415 120.839 120.400 0.041 0.000 2.524 117 K HA 0.143 4.463 4.320 -0.001 0.000 0.279 117 K C 1.145 177.771 176.600 0.042 0.000 0.993 117 K CA 1.053 57.363 56.287 0.038 0.000 1.030 117 K CB 0.394 32.902 32.500 0.015 0.000 0.891 117 K HN 0.638 nan 8.250 nan 0.000 0.488 118 G N 1.685 110.512 108.800 0.045 0.000 2.196 118 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.268 118 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.268 118 G C -0.076 174.854 174.900 0.051 0.000 0.975 118 G CA 0.337 45.462 45.100 0.042 0.000 0.648 118 G HN 0.422 nan 8.290 nan 0.000 0.538 119 K N 0.852 121.293 120.400 0.067 0.000 2.095 119 K HA 0.443 4.763 4.320 -0.001 0.000 0.252 119 K C -0.308 176.326 176.600 0.057 0.000 0.977 119 K CA -0.729 55.601 56.287 0.072 0.000 0.900 119 K CB 0.814 33.380 32.500 0.110 0.000 1.060 119 K HN 0.140 nan 8.250 nan 0.000 0.449 120 D N 1.343 121.773 120.400 0.051 0.000 2.277 120 D HA 0.208 4.848 4.640 -0.001 0.000 0.249 120 D C -0.444 175.882 176.300 0.043 0.000 1.134 120 D CA -0.200 53.829 54.000 0.049 0.000 0.863 120 D CB 1.310 42.139 40.800 0.048 0.000 1.143 120 D HN -0.032 nan 8.370 nan 0.000 0.458 121 V N 3.105 123.047 119.914 0.046 0.000 2.604 121 V HA 0.296 4.416 4.120 -0.001 0.000 0.305 121 V C -0.274 175.872 176.094 0.086 0.000 1.043 121 V CA -0.956 61.370 62.300 0.044 0.000 0.888 121 V CB 2.126 33.958 31.823 0.015 0.000 0.995 121 V HN 0.319 nan 8.190 nan 0.000 0.429 122 L N 5.683 126.974 121.223 0.113 0.000 2.296 122 L HA 0.749 5.088 4.340 -0.001 0.000 0.286 122 L C -0.556 176.431 176.870 0.195 0.000 1.023 122 L CA -0.041 54.892 54.840 0.155 0.000 0.812 122 L CB 1.669 43.834 42.059 0.177 0.000 1.223 122 L HN 0.505 nan 8.230 nan 0.000 0.421 123 V N 6.316 126.346 119.914 0.194 0.000 2.417 123 V HA 0.680 4.800 4.120 -0.001 0.000 0.291 123 V C -0.854 175.326 176.094 0.142 0.000 1.024 123 V CA -0.047 62.350 62.300 0.163 0.000 0.861 123 V CB 1.195 33.118 31.823 0.168 0.000 0.985 123 V HN 1.122 nan 8.190 nan 0.000 0.436 124 H N 4.836 123.936 119.070 0.050 0.000 2.977 124 H HA 0.877 5.432 4.556 -0.000 0.000 0.350 124 H C -0.154 175.175 175.328 0.003 0.000 1.238 124 H CA -0.101 55.966 56.048 0.030 0.000 1.124 124 H CB 1.531 31.337 29.762 0.074 0.000 1.866 124 H HN 0.842 nan 8.280 nan 0.000 0.550 125 C N 0.142 119.494 119.300 0.086 0.000 4.181 125 C HA 0.481 4.941 4.460 -0.001 0.000 0.301 125 C C 1.316 176.397 174.990 0.152 0.000 4.923 125 C CA -0.129 58.899 59.018 0.017 0.000 1.620 125 C CB -0.099 27.581 27.740 -0.100 0.000 5.750 125 C HN 0.812 nan 8.230 nan 0.000 0.517 126 L N 1.383 122.605 121.223 -0.002 0.000 2.145 126 L HA 0.544 4.884 4.340 -0.001 0.000 0.201 126 L C 1.763 178.596 176.870 -0.061 0.000 1.075 126 L CA 2.665 57.482 54.840 -0.038 0.000 0.773 126 L CB -0.485 41.506 42.059 -0.114 0.000 0.936 126 L HN 0.908 nan 8.230 nan 0.000 0.451 127 A N -1.585 121.184 122.820 -0.084 0.000 2.630 127 A HA 0.303 4.622 4.320 -0.001 0.000 0.287 127 A C 0.632 178.111 177.584 -0.175 0.000 1.040 127 A CA 0.343 52.324 52.037 -0.093 0.000 0.971 127 A CB -0.330 18.646 19.000 -0.039 0.000 1.241 127 A HN 0.420 nan 8.150 nan 0.000 0.558 128 N N -1.931 116.686 118.700 -0.138 0.000 2.829 128 N HA -0.238 4.502 4.740 -0.001 0.000 0.250 128 N C 0.176 175.526 175.510 -0.266 0.000 1.090 128 N CA 1.581 54.539 53.050 -0.155 0.000 0.781 128 N CB -2.023 36.384 38.487 -0.133 0.000 1.124 128 N HN 0.594 nan 8.380 nan 0.000 0.559 129 Y N 0.344 120.393 120.300 -0.419 0.000 2.138 129 Y HA 0.095 4.645 4.550 -0.001 0.000 0.286 129 Y C 2.463 178.283 175.900 -0.134 0.000 1.115 129 Y CA 1.751 59.448 58.100 -0.672 0.000 1.105 129 Y CB -0.337 37.346 38.460 -1.296 0.000 1.004 129 Y HN 0.051 nan 8.280 nan 0.000 0.494 130 R N -0.027 120.437 120.500 -0.059 0.000 2.083 130 R HA -0.205 4.134 4.340 -0.001 0.000 0.237 130 R C 2.446 178.710 176.300 -0.061 0.000 1.137 130 R CA 1.446 57.497 56.100 -0.082 0.000 0.951 130 R CB -0.707 29.506 30.300 -0.145 0.000 0.851 130 R HN 0.371 nan 8.270 nan 0.000 0.434 131 A N 0.760 123.533 122.820 -0.080 0.000 1.898 131 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 131 A C 2.218 179.866 177.584 0.107 0.000 1.181 131 A CA 1.821 53.819 52.037 -0.065 0.000 0.620 131 A CB -0.592 18.385 19.000 -0.039 0.000 0.819 131 A HN 0.462 nan 8.150 nan 0.000 0.442 132 S N 0.300 116.106 115.700 0.177 0.000 2.382 132 S HA 0.019 4.489 4.470 -0.001 0.000 0.228 132 S C 2.093 176.902 174.600 0.349 0.000 1.027 132 S CA 1.342 59.695 58.200 0.256 0.000 0.991 132 S CB -0.682 62.662 63.200 0.240 0.000 0.823 132 S HN 0.873 nan 8.310 nan 0.000 0.469 133 A N 1.098 124.186 122.820 0.446 0.000 1.902 133 A HA 0.126 4.446 4.320 -0.001 0.000 0.217 133 A C 1.917 179.845 177.584 0.573 0.000 1.181 133 A CA 1.327 53.634 52.037 0.450 0.000 0.623 133 A CB -1.020 18.299 19.000 0.532 0.000 0.818 133 A HN 0.503 nan 8.150 nan 0.000 0.443 134 F N 0.171 120.244 119.950 0.205 0.000 2.186 134 F HA -0.022 4.504 4.527 -0.000 0.000 0.299 134 F C 2.782 178.741 175.800 0.264 0.000 1.090 134 F CA 0.364 58.413 58.000 0.082 0.000 1.307 134 F CB -0.873 37.860 39.000 -0.445 0.000 1.019 134 F HN 0.266 nan 8.300 nan 0.000 0.489 135 A N -0.827 122.242 122.820 0.414 0.000 1.902 135 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 135 A C 2.130 179.976 177.584 0.437 0.000 1.181 135 A CA 1.581 53.904 52.037 0.475 0.000 0.623 135 A CB -1.558 17.645 19.000 0.338 0.000 0.818 135 A HN 0.454 nan 8.150 nan 0.000 0.443 136 Y N 0.621 121.088 120.300 0.277 0.000 2.081 136 Y HA -0.246 4.304 4.550 -0.001 0.000 0.280 136 Y C 1.981 177.995 175.900 0.190 0.000 1.163 136 Y CA 2.171 60.388 58.100 0.194 0.000 1.135 136 Y CB -0.399 38.141 38.460 0.133 0.000 0.970 136 Y HN 0.222 nan 8.280 nan 0.000 0.498 137 L N -1.304 120.027 121.223 0.180 0.000 2.093 137 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 137 L C 2.356 179.294 176.870 0.114 0.000 1.085 137 L CA 1.568 56.484 54.840 0.126 0.000 0.755 137 L CB -0.864 41.382 42.059 0.313 0.000 0.904 137 L HN 0.346 nan 8.230 nan 0.000 0.435 138 Y N 1.081 121.503 120.300 0.203 0.000 2.145 138 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 138 Y C 2.671 178.384 175.900 -0.312 0.000 1.145 138 Y CA 1.706 59.712 58.100 -0.157 0.000 1.148 138 Y CB -0.262 38.314 38.460 0.194 0.000 0.981 138 Y HN 0.169 nan 8.280 nan 0.000 0.507 139 Q N -0.485 119.159 119.800 -0.259 0.000 2.170 139 Q HA -0.173 4.167 4.340 -0.001 0.000 0.203 139 Q C 2.211 177.940 176.000 -0.451 0.000 0.976 139 Q CA 1.500 57.087 55.803 -0.360 0.000 0.858 139 Q CB -0.307 28.368 28.738 -0.104 0.000 0.907 139 Q HN 0.525 nan 8.270 nan 0.000 0.433 140 L N 1.566 122.476 121.223 -0.521 0.000 1.994 140 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 140 L C 2.337 178.834 176.870 -0.623 0.000 1.071 140 L CA 1.873 56.393 54.840 -0.533 0.000 0.745 140 L CB -0.455 41.244 42.059 -0.600 0.000 0.892 140 L HN 0.021 nan 8.230 nan 0.000 0.431 141 K N -1.025 118.856 120.400 -0.864 0.000 2.103 141 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 141 K C 1.827 177.956 176.600 -0.786 0.000 1.048 141 K CA 1.530 57.104 56.287 -1.189 0.000 0.930 141 K CB -0.135 31.560 32.500 -1.342 0.000 0.716 141 K HN 0.462 nan 8.250 nan 0.000 0.444 142 Q N -0.547 118.797 119.800 -0.759 0.000 2.482 142 Q HA -0.002 4.338 4.340 -0.001 0.000 0.209 142 Q C 0.864 176.645 176.000 -0.366 0.000 0.961 142 Q CA 0.998 56.450 55.803 -0.584 0.000 0.945 142 Q CB 0.310 28.605 28.738 -0.738 0.000 1.012 142 Q HN 0.667 nan 8.270 nan 0.000 0.515 143 G N 1.314 109.917 108.800 -0.329 0.000 2.160 143 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.244 143 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.244 143 G C 0.564 175.378 174.900 -0.143 0.000 1.022 143 G CA 0.547 45.532 45.100 -0.193 0.000 0.741 143 G HN 0.441 nan 8.290 nan 0.000 0.508 144 Q N -0.572 119.124 119.800 -0.174 0.000 2.403 144 Q HA 0.138 4.477 4.340 -0.001 0.000 0.203 144 Q C 1.263 177.231 176.000 -0.053 0.000 0.932 144 Q CA 0.256 55.994 55.803 -0.108 0.000 0.945 144 Q CB 0.228 28.895 28.738 -0.118 0.000 1.045 144 Q HN 0.536 nan 8.270 nan 0.000 0.511 145 N N 1.401 120.079 118.700 -0.037 0.000 2.688 145 N HA -0.105 4.634 4.740 -0.001 0.000 0.258 145 N C -2.596 172.950 175.510 0.060 0.000 1.016 145 N CA 0.170 53.252 53.050 0.052 0.000 0.747 145 N CB -0.163 38.354 38.487 0.050 0.000 0.895 145 N HN 0.210 nan 8.380 nan 0.000 0.543 146 P HA 0.088 nan 4.420 nan 0.000 0.269 146 P C 0.200 177.646 177.300 0.242 0.000 1.209 146 P CA -0.154 63.018 63.100 0.121 0.000 0.776 146 P CB 0.620 32.377 31.700 0.095 0.000 0.876 150 Q N 1.033 120.852 119.800 0.032 0.000 2.062 150 Q HA 0.067 4.406 4.340 -0.001 0.000 0.196 150 Q C 0.835 176.876 176.000 0.067 0.000 0.967 150 Q CA 1.593 57.425 55.803 0.049 0.000 0.832 150 Q CB -0.709 28.062 28.738 0.056 0.000 0.899 150 Q HN 0.630 nan 8.270 nan 0.000 0.442 154 P HA -0.007 nan 4.420 nan 0.000 0.221 154 P C 0.414 177.408 177.300 -0.510 0.000 1.145 154 P CA 0.919 63.827 63.100 -0.320 0.000 0.795 154 P CB -0.174 31.251 31.700 -0.459 0.000 0.775 155 W N 0.167 121.289 121.300 -0.298 0.000 2.678 155 W HA -0.046 4.614 4.660 -0.000 0.000 0.256 155 W C 1.462 178.023 176.519 0.069 0.000 1.280 155 W CA 1.078 58.393 57.345 -0.050 0.000 1.345 155 W CB -1.387 28.110 29.460 0.061 0.000 1.118 155 W HN 0.119 nan 8.180 nan 0.000 0.629 156 N N 0.439 119.254 118.700 0.192 0.000 1.099 156 N HA -0.373 4.367 4.740 -0.001 0.000 0.125 156 N C 0.323 175.946 175.510 0.188 0.000 0.649 156 N CA 2.202 55.341 53.050 0.148 0.000 0.865 156 N CB -1.297 37.249 38.487 0.098 0.000 1.240 156 N HN -0.003 nan 8.380 nan 0.000 0.580 157 D N 0.087 120.588 120.400 0.168 0.000 2.325 157 D HA 0.106 4.745 4.640 -0.001 0.000 0.225 157 D C 0.560 176.984 176.300 0.207 0.000 1.096 157 D CA 0.268 54.359 54.000 0.153 0.000 0.844 157 D CB -0.164 40.697 40.800 0.101 0.000 0.925 157 D HN 0.541 nan 8.370 nan 0.000 0.513 158 E N 0.019 120.417 120.200 0.330 0.000 2.435 158 E HA -0.052 4.297 4.350 -0.001 0.000 0.195 158 E C 1.756 178.674 176.600 0.529 0.000 1.029 158 E CA -0.105 56.537 56.400 0.403 0.000 0.865 158 E CB 0.280 30.295 29.700 0.525 0.000 0.833 158 E HN 0.106 nan 8.360 nan 0.000 0.510 159 L N 1.461 123.009 121.223 0.542 0.000 2.043 159 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 159 L C 2.238 179.292 176.870 0.307 0.000 1.075 159 L CA 2.025 57.143 54.840 0.463 0.000 0.752 159 L CB -0.567 41.556 42.059 0.107 0.000 0.891 159 L HN 0.056 nan 8.230 nan 0.000 0.432 160 A N -0.650 122.279 122.820 0.183 0.000 2.019 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 160 A C 2.028 179.652 177.584 0.067 0.000 1.164 160 A CA 1.612 53.712 52.037 0.105 0.000 0.644 160 A CB -0.762 18.278 19.000 0.068 0.000 0.805 160 A HN 0.446 nan 8.150 nan 0.000 0.449 161 I N -1.645 118.938 120.570 0.021 0.000 3.001 161 I HA -0.097 4.073 4.170 -0.001 0.000 0.268 161 I C -0.074 175.846 176.117 -0.329 0.000 1.267 161 I CA 0.836 62.024 61.300 -0.186 0.000 1.472 161 I CB -1.270 36.545 38.000 -0.309 0.000 1.089 161 I HN 0.327 nan 8.210 nan 0.000 0.468 162 Y N 1.476 121.910 120.300 0.223 0.000 2.837 162 Y HA 0.327 4.877 4.550 -0.001 0.000 0.356 162 Y C -1.419 174.595 175.900 0.190 0.000 1.035 162 Y CA -2.696 55.551 58.100 0.245 0.000 1.165 162 Y CB 0.181 38.876 38.460 0.391 0.000 1.147 162 Y HN -0.015 nan 8.280 nan 0.000 0.628 163 P HA -0.187 nan 4.420 nan 0.000 0.218 163 P C 0.912 178.252 177.300 0.067 0.000 1.148 163 P CA 1.573 64.737 63.100 0.106 0.000 0.822 163 P CB 0.486 32.218 31.700 0.053 0.000 0.784 164 K N -1.627 118.801 120.400 0.047 0.000 2.148 164 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 164 K C 2.086 178.540 176.600 -0.243 0.000 1.050 164 K CA 1.343 57.554 56.287 -0.126 0.000 0.942 164 K CB -0.460 31.914 32.500 -0.210 0.000 0.724 164 K HN 0.206 nan 8.250 nan 0.000 0.446 165 W N 1.531 122.808 121.300 -0.039 0.000 2.453 165 W HA -0.029 4.631 4.660 -0.000 0.000 0.289 165 W C 2.485 178.980 176.519 -0.039 0.000 1.215 165 W CA 0.658 57.986 57.345 -0.027 0.000 1.297 165 W CB -0.145 29.358 29.460 0.071 0.000 1.113 165 W HN 0.148 nan 8.180 nan 0.000 0.551 166 Q N 0.531 120.434 119.800 0.171 0.000 2.096 166 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 166 Q C 2.263 178.274 176.000 0.018 0.000 0.982 166 Q CA 2.323 58.170 55.803 0.073 0.000 0.850 166 Q CB -0.372 28.411 28.738 0.075 0.000 0.901 166 Q HN 0.213 nan 8.270 nan 0.000 0.422 167 A N 0.490 123.302 122.820 -0.013 0.000 1.898 167 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 167 A C 1.990 179.529 177.584 -0.075 0.000 1.181 167 A CA 1.310 53.319 52.037 -0.048 0.000 0.620 167 A CB -0.788 18.171 19.000 -0.069 0.000 0.819 167 A HN 0.495 nan 8.150 nan 0.000 0.442 168 L N -0.761 120.382 121.223 -0.133 0.000 1.989 168 L HA -0.159 4.181 4.340 -0.001 0.000 0.211 168 L C 2.241 179.080 176.870 -0.051 0.000 1.071 168 L CA 1.763 56.510 54.840 -0.155 0.000 0.749 168 L CB -0.463 41.405 42.059 -0.318 0.000 0.890 168 L HN 0.285 nan 8.230 nan 0.000 0.431 169 L N -0.763 120.467 121.223 0.012 0.000 2.042 169 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 169 L C 2.458 179.364 176.870 0.059 0.000 1.076 169 L CA 2.233 57.113 54.840 0.067 0.000 0.749 169 L CB -1.322 40.764 42.059 0.044 0.000 0.893 169 L HN 0.314 nan 8.230 nan 0.000 0.432 170 T N -1.448 113.120 114.554 0.023 0.000 2.737 170 T HA -0.218 4.131 4.350 -0.001 0.000 0.265 170 T C 1.810 176.512 174.700 0.004 0.000 1.038 170 T CA 1.472 63.583 62.100 0.018 0.000 1.144 170 T CB -0.105 68.766 68.868 0.004 0.000 0.866 170 T HN 0.416 nan 8.240 nan 0.000 0.434 171 E N 0.480 120.668 120.200 -0.021 0.000 2.072 171 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 171 E C 2.193 178.770 176.600 -0.038 0.000 0.985 171 E CA 0.989 57.364 56.400 -0.041 0.000 0.801 171 E CB -0.029 29.633 29.700 -0.064 0.000 0.750 171 E HN 0.263 nan 8.360 nan 0.000 0.452 172 V N 0.583 120.494 119.914 -0.004 0.000 2.379 172 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 172 V C 2.371 178.534 176.094 0.115 0.000 1.044 172 V CA 1.780 64.111 62.300 0.053 0.000 1.036 172 V CB -0.398 31.477 31.823 0.086 0.000 0.664 172 V HN 0.223 nan 8.190 nan 0.000 0.453 173 S N 0.433 116.206 115.700 0.122 0.000 2.419 173 S HA -0.147 4.323 4.470 -0.001 0.000 0.233 173 S C 2.159 176.777 174.600 0.031 0.000 1.016 173 S CA 1.268 59.546 58.200 0.131 0.000 0.974 173 S CB -0.431 62.844 63.200 0.124 0.000 0.786 173 S HN 0.650 nan 8.310 nan 0.000 0.492 174 A N 1.563 124.368 122.820 -0.027 0.000 2.019 174 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 174 A C 1.973 179.462 177.584 -0.160 0.000 1.164 174 A CA 1.163 53.159 52.037 -0.069 0.000 0.644 174 A CB -0.303 18.659 19.000 -0.062 0.000 0.805 174 A HN 0.453 nan 8.150 nan 0.000 0.449 175 K N -1.774 118.438 120.400 -0.314 0.000 2.288 175 K HA 0.027 4.347 4.320 -0.001 0.000 0.201 175 K C -0.495 175.658 176.600 -0.745 0.000 1.048 175 K CA 0.549 56.477 56.287 -0.599 0.000 0.956 175 K CB -0.040 31.907 32.500 -0.921 0.000 0.746 175 K HN 0.601 nan 8.250 nan 0.000 0.461 176 Y N -0.994 119.268 120.300 -0.064 0.000 2.630 176 Y HA 0.454 5.004 4.550 -0.000 0.000 0.337 176 Y C 1.082 176.907 175.900 -0.126 0.000 1.051 176 Y CA -1.194 56.845 58.100 -0.102 0.000 1.121 176 Y CB 0.983 39.356 38.460 -0.145 0.000 1.299 176 Y HN -0.149 nan 8.280 nan 0.000 0.498 177 G N -0.731 108.105 108.800 0.060 0.000 3.182 177 G HA2 0.390 4.350 3.960 -0.001 0.000 0.167 177 G HA3 0.390 4.350 3.960 -0.001 0.000 0.167 177 G C -1.048 173.739 174.900 -0.189 0.000 1.537 177 G CA -0.063 45.035 45.100 -0.003 0.000 1.046 177 G HN 0.620 nan 8.290 nan 0.000 0.580 178 H N 0.000 119.083 119.070 0.021 0.000 2.539 178 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 178 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 178 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496