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 3ba3_1_B DATA FIRST_RESID 2 DATA SEQUENCE DISLLKQVVQ STNKIALSTA VNNEADVKIV NFVWYEAQPD TLYFSSVKTS DATA SEQUENCE PALKVYDQNP DIAFITIPND GTAGNPYLRA QHVKLQRSTK TXTDLLPQYL DATA SEQUENCE ETVPNYQQVW DAIGSTLVVF ELKLTDLFVD AGVGGEKQTL TFN 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.313 176.300 0.022 0.000 2.045 2 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 3 I N 1.030 121.644 120.570 0.073 0.000 3.855 3 I HA 0.189 4.359 4.170 -0.000 0.000 0.327 3 I C 1.450 177.621 176.117 0.089 0.000 1.359 3 I CA -0.185 61.186 61.300 0.118 0.000 1.142 3 I CB 0.112 38.267 38.000 0.259 0.000 1.041 3 I HN 0.165 nan 8.210 nan 0.000 0.403 4 S N 1.244 116.972 115.700 0.047 0.000 2.399 4 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 4 S C 1.789 176.382 174.600 -0.011 0.000 1.022 4 S CA 0.958 59.175 58.200 0.027 0.000 0.983 4 S CB -0.456 62.752 63.200 0.014 0.000 0.803 4 S HN 0.559 nan 8.310 nan 0.000 0.480 5 L N 0.667 121.868 121.223 -0.037 0.000 2.095 5 L HA 0.248 4.588 4.340 -0.000 0.000 0.204 5 L C 2.233 179.037 176.870 -0.111 0.000 1.080 5 L CA 1.071 55.863 54.840 -0.081 0.000 0.759 5 L CB -0.754 41.239 42.059 -0.109 0.000 0.914 5 L HN 0.369 nan 8.230 nan 0.000 0.439 6 L N -0.310 120.858 121.223 -0.093 0.000 2.013 6 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 6 L C 2.538 179.263 176.870 -0.241 0.000 1.073 6 L CA 2.037 56.791 54.840 -0.144 0.000 0.753 6 L CB -1.056 40.991 42.059 -0.020 0.000 0.890 6 L HN 0.066 nan 8.230 nan 0.000 0.432 7 K N -0.776 119.546 120.400 -0.129 0.000 2.057 7 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 7 K C 2.126 178.659 176.600 -0.112 0.000 1.049 7 K CA 1.539 57.759 56.287 -0.112 0.000 0.931 7 K CB -0.711 31.834 32.500 0.076 0.000 0.714 7 K HN 0.743 nan 8.250 nan 0.000 0.440 8 Q N 0.151 119.899 119.800 -0.086 0.000 2.096 8 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 8 Q C 2.034 177.975 176.000 -0.099 0.000 0.982 8 Q CA 2.010 57.767 55.803 -0.076 0.000 0.850 8 Q CB -0.135 28.562 28.738 -0.068 0.000 0.901 8 Q HN 0.331 nan 8.270 nan 0.000 0.422 9 V N -0.216 119.616 119.914 -0.137 0.000 2.407 9 V HA -0.150 3.969 4.120 -0.000 0.000 0.245 9 V C 2.150 178.164 176.094 -0.133 0.000 1.041 9 V CA 1.222 63.444 62.300 -0.130 0.000 1.040 9 V CB -0.047 31.679 31.823 -0.161 0.000 0.671 9 V HN 0.302 nan 8.190 nan 0.000 0.455 10 V N 0.186 119.963 119.914 -0.229 0.000 2.759 10 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 10 V C 2.553 178.556 176.094 -0.151 0.000 1.080 10 V CA 1.576 63.729 62.300 -0.244 0.000 1.101 10 V CB -0.297 31.143 31.823 -0.638 0.000 0.698 10 V HN 0.571 nan 8.190 nan 0.000 0.477 11 Q N 0.531 120.255 119.800 -0.127 0.000 2.226 11 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 11 Q C 2.031 177.987 176.000 -0.072 0.000 0.975 11 Q CA 1.663 57.418 55.803 -0.081 0.000 0.866 11 Q CB -0.390 28.316 28.738 -0.052 0.000 0.915 11 Q HN 0.845 nan 8.270 nan 0.000 0.440 12 S N -1.444 114.221 115.700 -0.059 0.000 2.601 12 S HA 0.273 4.743 4.470 -0.000 0.000 0.244 12 S C 0.253 174.837 174.600 -0.026 0.000 1.001 12 S CA -0.410 57.767 58.200 -0.039 0.000 0.984 12 S CB 0.584 63.770 63.200 -0.023 0.000 0.842 12 S HN 0.083 nan 8.310 nan 0.000 0.474 13 T N 2.091 116.623 114.554 -0.036 0.000 2.916 13 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 13 T C -0.828 173.779 174.700 -0.155 0.000 1.119 13 T CA -0.555 61.539 62.100 -0.010 0.000 1.008 13 T CB 1.345 70.283 68.868 0.117 0.000 1.129 13 T HN 0.313 nan 8.240 nan 0.000 0.480 14 N N 2.233 120.812 118.700 -0.201 0.000 2.240 14 N HA 0.234 4.974 4.740 -0.000 0.000 0.240 14 N C -0.552 174.757 175.510 -0.335 0.000 1.277 14 N CA -0.602 52.148 53.050 -0.501 0.000 0.873 14 N CB 0.221 38.494 38.487 -0.357 0.000 1.222 14 N HN 0.830 nan 8.380 nan 0.000 0.507 15 K N 0.079 120.517 120.400 0.063 0.000 2.551 15 K HA 0.560 4.880 4.320 -0.000 0.000 0.269 15 K C -1.321 175.427 176.600 0.247 0.000 0.949 15 K CA -1.016 55.389 56.287 0.197 0.000 0.849 15 K CB 1.767 34.313 32.500 0.076 0.000 1.411 15 K HN 0.100 nan 8.250 nan 0.000 0.432 16 I N -1.754 118.891 120.570 0.125 0.000 2.785 16 I HA 0.698 4.868 4.170 -0.000 0.000 0.302 16 I C -0.601 175.513 176.117 -0.005 0.000 1.069 16 I CA -1.339 59.960 61.300 -0.003 0.000 1.045 16 I CB 2.295 40.148 38.000 -0.246 0.000 1.236 16 I HN 0.750 nan 8.210 nan 0.000 0.429 17 A N 6.102 128.936 122.820 0.024 0.000 2.350 17 A HA 0.555 4.875 4.320 -0.000 0.000 0.293 17 A C -0.581 177.015 177.584 0.020 0.000 1.231 17 A CA -0.332 51.713 52.037 0.014 0.000 0.883 17 A CB 0.226 19.236 19.000 0.016 0.000 1.133 17 A HN 0.789 nan 8.150 nan 0.000 0.533 18 L N 4.169 125.375 121.223 -0.028 0.000 2.280 18 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 18 L C 0.258 177.127 176.870 -0.001 0.000 1.023 18 L CA -0.227 54.585 54.840 -0.047 0.000 0.819 18 L CB 1.309 43.225 42.059 -0.238 0.000 1.212 18 L HN 0.770 nan 8.230 nan 0.000 0.420 19 S N 2.512 118.221 115.700 0.016 0.000 2.532 19 S HA 0.853 5.323 4.470 -0.000 0.000 0.301 19 S C -0.273 174.343 174.600 0.026 0.000 1.083 19 S CA -0.266 57.944 58.200 0.017 0.000 1.025 19 S CB 1.997 65.195 63.200 -0.004 0.000 1.056 19 S HN 0.684 nan 8.310 nan 0.000 0.494 20 T N -1.844 112.730 114.554 0.034 0.000 2.916 20 T HA 0.830 5.179 4.350 -0.000 0.000 0.292 20 T C -0.060 174.651 174.700 0.018 0.000 1.064 20 T CA -0.523 61.602 62.100 0.041 0.000 1.011 20 T CB 1.569 70.484 68.868 0.079 0.000 1.152 20 T HN 1.518 nan 8.240 nan 0.000 0.510 21 A N 1.018 123.850 122.820 0.020 0.000 2.573 21 A HA 0.581 4.901 4.320 -0.000 0.000 0.269 21 A C 0.112 177.707 177.584 0.018 0.000 0.901 21 A CA -0.411 51.633 52.037 0.012 0.000 1.066 21 A CB 0.010 19.014 19.000 0.006 0.000 1.221 21 A HN 0.752 nan 8.150 nan 0.000 0.483 22 V N 2.090 122.017 119.914 0.022 0.000 2.599 22 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 22 V C 0.734 176.836 176.094 0.014 0.000 1.034 22 V CA 0.335 62.649 62.300 0.023 0.000 1.115 22 V CB -0.111 31.726 31.823 0.025 0.000 0.934 22 V HN 0.735 nan 8.190 nan 0.000 0.485 23 N N 3.915 122.624 118.700 0.016 0.000 2.714 23 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 23 N C 0.647 176.162 175.510 0.009 0.000 1.117 23 N CA 1.040 54.096 53.050 0.011 0.000 0.719 23 N CB -1.118 37.374 38.487 0.008 0.000 1.081 23 N HN 0.877 nan 8.380 nan 0.000 0.557 24 N N -0.537 118.169 118.700 0.010 0.000 2.741 24 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 24 N C -0.370 175.142 175.510 0.003 0.000 1.115 24 N CA 1.451 54.505 53.050 0.007 0.000 0.724 24 N CB -0.751 37.740 38.487 0.007 0.000 1.090 24 N HN 0.769 nan 8.380 nan 0.000 0.558 25 E N 0.019 120.221 120.200 0.002 0.000 2.109 25 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 25 E C -0.189 176.410 176.600 -0.002 0.000 0.954 25 E CA -0.499 55.901 56.400 -0.001 0.000 0.779 25 E CB 0.647 30.345 29.700 -0.003 0.000 1.093 25 E HN 0.313 nan 8.360 nan 0.000 0.401 26 A N 4.525 127.342 122.820 -0.004 0.000 2.450 26 A HA 0.287 4.607 4.320 -0.000 0.000 0.255 26 A C -0.382 177.199 177.584 -0.005 0.000 1.096 26 A CA -0.005 52.029 52.037 -0.005 0.000 0.778 26 A CB 0.501 19.496 19.000 -0.009 0.000 1.031 26 A HN 0.755 nan 8.150 nan 0.000 0.494 27 D N 0.085 120.483 120.400 -0.002 0.000 2.756 27 D HA 0.533 5.173 4.640 -0.000 0.000 0.226 27 D C -1.625 174.678 176.300 0.006 0.000 1.186 27 D CA -0.132 53.867 54.000 -0.002 0.000 0.845 27 D CB 2.092 42.886 40.800 -0.010 0.000 1.610 27 D HN 0.529 nan 8.370 nan 0.000 0.465 28 V N 2.667 122.584 119.914 0.006 0.000 2.808 28 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 28 V C -1.583 174.520 176.094 0.016 0.000 1.099 28 V CA -0.403 61.904 62.300 0.011 0.000 0.920 28 V CB 1.653 33.477 31.823 0.002 0.000 1.014 28 V HN 0.578 nan 8.190 nan 0.000 0.425 29 K N 6.055 126.469 120.400 0.024 0.000 2.435 29 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 29 K C -1.390 175.217 176.600 0.012 0.000 0.954 29 K CA -0.782 55.522 56.287 0.030 0.000 0.820 29 K CB 2.869 35.408 32.500 0.064 0.000 1.292 29 K HN 0.586 nan 8.250 nan 0.000 0.436 30 I N 2.838 123.421 120.570 0.022 0.000 2.321 30 I HA 0.247 4.416 4.170 -0.000 0.000 0.291 30 I C -0.245 175.892 176.117 0.033 0.000 0.998 30 I CA -0.929 60.383 61.300 0.019 0.000 1.227 30 I CB 1.403 39.421 38.000 0.031 0.000 1.368 30 I HN 0.292 nan 8.210 nan 0.000 0.466 31 V N 2.186 122.102 119.914 0.003 0.000 2.876 31 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 31 V C -0.436 175.712 176.094 0.090 0.000 1.085 31 V CA -0.956 61.371 62.300 0.045 0.000 0.945 31 V CB 1.744 33.528 31.823 -0.066 0.000 1.017 31 V HN 0.685 nan 8.190 nan 0.000 0.428 32 N N 2.185 120.974 118.700 0.149 0.000 2.444 32 N HA 0.677 5.416 4.740 -0.000 0.000 0.255 32 N C -0.767 174.823 175.510 0.133 0.000 1.255 32 N CA 0.038 53.138 53.050 0.083 0.000 0.933 32 N CB 0.763 39.271 38.487 0.035 0.000 1.143 32 N HN 0.827 nan 8.380 nan 0.000 0.453 33 F N -1.339 118.531 119.950 -0.133 0.000 2.626 33 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 33 F C -0.981 174.656 175.800 -0.272 0.000 1.088 33 F CA -1.289 56.638 58.000 -0.121 0.000 0.949 33 F CB 0.512 39.450 39.000 -0.104 0.000 1.322 33 F HN 0.224 nan 8.300 nan 0.000 0.461 34 V N -0.798 119.030 119.914 -0.142 0.000 3.001 34 V HA 0.799 4.919 4.120 -0.000 0.000 0.314 34 V C -1.981 174.279 176.094 0.276 0.000 1.099 34 V CA -1.056 61.100 62.300 -0.241 0.000 0.989 34 V CB 1.828 33.390 31.823 -0.435 0.000 1.040 34 V HN 1.204 nan 8.190 nan 0.000 0.434 35 W N 2.615 123.783 121.300 -0.220 0.000 3.256 35 W HA 0.791 5.451 4.660 -0.000 0.000 0.324 35 W C -2.470 173.817 176.519 -0.386 0.000 1.196 35 W CA -0.673 56.643 57.345 -0.049 0.000 1.206 35 W CB 1.923 31.459 29.460 0.126 0.000 1.385 35 W HN 0.676 nan 8.180 nan 0.000 0.522 36 Y N 3.781 123.722 120.300 -0.599 0.000 2.391 36 Y HA 0.192 4.742 4.550 -0.000 0.000 0.341 36 Y C 1.229 176.383 175.900 -1.243 0.000 0.965 36 Y CA -0.930 56.778 58.100 -0.654 0.000 1.067 36 Y CB 2.184 40.460 38.460 -0.307 0.000 1.199 36 Y HN 0.659 nan 8.280 nan 0.000 0.450 37 E N 2.325 121.998 120.200 -0.877 0.000 2.204 37 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 37 E C 1.764 178.183 176.600 -0.302 0.000 0.990 37 E CA 1.355 57.353 56.400 -0.670 0.000 0.821 37 E CB 0.143 29.764 29.700 -0.130 0.000 0.750 37 E HN 0.888 nan 8.360 nan 0.000 0.477 38 A N 0.209 122.910 122.820 -0.198 0.000 2.121 38 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 38 A C 1.531 179.050 177.584 -0.109 0.000 1.154 38 A CA 0.899 52.872 52.037 -0.107 0.000 0.679 38 A CB 0.052 19.004 19.000 -0.079 0.000 0.795 38 A HN 0.213 nan 8.150 nan 0.000 0.458 39 Q N -0.661 119.028 119.800 -0.184 0.000 3.122 39 Q HA 0.250 4.590 4.340 -0.000 0.000 0.282 39 Q C -2.284 173.567 176.000 -0.249 0.000 0.947 39 Q CA -1.774 53.943 55.803 -0.144 0.000 0.812 39 Q CB 1.451 30.143 28.738 -0.077 0.000 1.333 39 Q HN 0.261 nan 8.270 nan 0.000 0.430 40 P HA -0.057 nan 4.420 nan 0.000 0.233 40 P C 0.150 177.407 177.300 -0.072 0.000 1.167 40 P CA 0.734 63.845 63.100 0.019 0.000 0.770 40 P CB 0.388 32.305 31.700 0.362 0.000 0.837 41 D N -0.974 119.136 120.400 -0.482 0.000 2.340 41 D HA 0.005 4.644 4.640 -0.000 0.000 0.220 41 D C -0.186 175.884 176.300 -0.382 0.000 1.039 41 D CA 0.240 53.690 54.000 -0.918 0.000 0.866 41 D CB -0.617 39.706 40.800 -0.796 0.000 0.913 41 D HN -0.020 nan 8.370 nan 0.000 0.523 42 T N 0.673 115.101 114.554 -0.210 0.000 2.848 42 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 42 T C -0.623 173.988 174.700 -0.150 0.000 0.995 42 T CA -0.664 61.294 62.100 -0.237 0.000 0.970 42 T CB 1.839 70.498 68.868 -0.347 0.000 0.976 42 T HN -0.105 nan 8.240 nan 0.000 0.441 43 L N 2.954 124.063 121.223 -0.190 0.000 2.334 43 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 43 L C -1.052 175.723 176.870 -0.157 0.000 1.014 43 L CA -0.693 54.112 54.840 -0.058 0.000 0.815 43 L CB 1.052 42.963 42.059 -0.246 0.000 1.268 43 L HN 0.617 nan 8.230 nan 0.000 0.428 44 Y N 2.621 123.074 120.300 0.254 0.000 2.429 44 Y HA 0.702 5.252 4.550 -0.000 0.000 0.342 44 Y C -0.195 175.915 175.900 0.350 0.000 1.004 44 Y CA -0.728 57.512 58.100 0.234 0.000 1.075 44 Y CB 1.730 40.317 38.460 0.212 0.000 1.214 44 Y HN 0.480 nan 8.280 nan 0.000 0.455 45 F N -0.845 119.312 119.950 0.346 0.000 2.692 45 F HA 0.918 5.445 4.527 -0.000 0.000 0.320 45 F C -1.001 175.037 175.800 0.396 0.000 1.123 45 F CA -1.268 56.937 58.000 0.341 0.000 0.961 45 F CB 1.513 40.633 39.000 0.200 0.000 1.383 45 F HN 0.346 nan 8.300 nan 0.000 0.483 46 S N 0.410 116.404 115.700 0.491 0.000 2.595 46 S HA 0.804 5.274 4.470 -0.000 0.000 0.281 46 S C -1.223 173.669 174.600 0.487 0.000 1.117 46 S CA -0.611 57.787 58.200 0.330 0.000 0.873 46 S CB 1.459 64.802 63.200 0.239 0.000 1.108 46 S HN 1.109 nan 8.310 nan 0.000 0.477 47 S N 0.549 116.515 115.700 0.443 0.000 2.540 47 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 47 S C -0.912 173.879 174.600 0.318 0.000 1.123 47 S CA -0.601 57.876 58.200 0.461 0.000 0.907 47 S CB 1.379 64.966 63.200 0.644 0.000 1.081 47 S HN 0.828 nan 8.310 nan 0.000 0.476 48 V N 6.487 126.543 119.914 0.237 0.000 2.585 48 V HA 0.108 4.227 4.120 -0.000 0.000 0.296 48 V C 1.699 177.882 176.094 0.149 0.000 1.035 48 V CA 0.398 62.790 62.300 0.153 0.000 1.084 48 V CB 0.817 32.706 31.823 0.110 0.000 0.953 48 V HN 1.025 nan 8.190 nan 0.000 0.483 49 K N 2.988 123.454 120.400 0.110 0.000 2.113 49 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 49 K C 1.388 178.039 176.600 0.086 0.000 1.047 49 K CA 1.997 58.344 56.287 0.100 0.000 0.928 49 K CB -0.569 31.966 32.500 0.058 0.000 0.716 49 K HN 0.776 nan 8.250 nan 0.000 0.446 50 T N -1.407 113.186 114.554 0.064 0.000 3.129 50 T HA 0.048 4.398 4.350 -0.000 0.000 0.251 50 T C 0.816 175.541 174.700 0.043 0.000 1.117 50 T CA -0.174 61.953 62.100 0.045 0.000 1.034 50 T CB 0.145 69.030 68.868 0.028 0.000 0.968 50 T HN 0.215 nan 8.240 nan 0.000 0.526 51 S N 2.236 117.972 115.700 0.060 0.000 2.562 51 S HA 0.210 4.680 4.470 -0.000 0.000 0.281 51 S C -1.379 173.225 174.600 0.006 0.000 1.333 51 S CA -1.195 57.031 58.200 0.042 0.000 1.052 51 S CB 0.918 64.161 63.200 0.071 0.000 0.884 51 S HN 0.066 nan 8.310 nan 0.000 0.506 52 P HA -0.014 nan 4.420 nan 0.000 0.218 52 P C 1.300 178.525 177.300 -0.124 0.000 1.148 52 P CA 1.377 64.447 63.100 -0.050 0.000 0.822 52 P CB -0.074 31.601 31.700 -0.042 0.000 0.784 53 A N 0.101 122.815 122.820 -0.176 0.000 1.845 53 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 53 A C 2.205 179.386 177.584 -0.672 0.000 1.195 53 A CA 1.717 53.470 52.037 -0.474 0.000 0.616 53 A CB -1.726 17.047 19.000 -0.378 0.000 0.832 53 A HN 0.232 nan 8.150 nan 0.000 0.443 54 L N -0.323 120.763 121.223 -0.229 0.000 2.197 54 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 54 L C 2.750 179.631 176.870 0.018 0.000 1.095 54 L CA 2.781 57.654 54.840 0.056 0.000 0.764 54 L CB -0.442 41.786 42.059 0.283 0.000 0.897 54 L HN 0.459 nan 8.230 nan 0.000 0.436 55 K N -0.942 119.424 120.400 -0.056 0.000 2.097 55 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 55 K C 1.763 178.340 176.600 -0.039 0.000 1.050 55 K CA 1.886 58.160 56.287 -0.021 0.000 0.938 55 K CB -1.433 31.051 32.500 -0.027 0.000 0.718 55 K HN 0.373 nan 8.250 nan 0.000 0.442 56 V N -0.068 119.759 119.914 -0.146 0.000 2.379 56 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 56 V C 2.465 178.579 176.094 0.033 0.000 1.044 56 V CA 1.159 63.406 62.300 -0.089 0.000 1.036 56 V CB -0.731 30.985 31.823 -0.178 0.000 0.664 56 V HN 0.617 nan 8.190 nan 0.000 0.453 57 Y N 0.259 120.518 120.300 -0.068 0.000 2.224 57 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 57 Y C 2.346 178.227 175.900 -0.032 0.000 1.146 57 Y CA 0.744 58.729 58.100 -0.192 0.000 1.182 57 Y CB -0.791 37.285 38.460 -0.639 0.000 0.983 57 Y HN 0.302 nan 8.280 nan 0.000 0.524 58 D N -0.206 120.339 120.400 0.243 0.000 2.378 58 D HA -0.081 4.559 4.640 -0.000 0.000 0.227 58 D C 1.293 177.700 176.300 0.178 0.000 1.012 58 D CA 0.555 54.724 54.000 0.281 0.000 0.905 58 D CB -0.124 40.827 40.800 0.251 0.000 0.895 58 D HN 0.523 nan 8.370 nan 0.000 0.532 59 Q N 0.224 120.106 119.800 0.136 0.000 2.444 59 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 59 Q C -0.169 175.897 176.000 0.110 0.000 0.948 59 Q CA -0.134 55.731 55.803 0.104 0.000 0.946 59 Q CB 0.165 28.949 28.738 0.077 0.000 1.027 59 Q HN 0.120 nan 8.270 nan 0.000 0.513 60 N N 0.954 119.738 118.700 0.141 0.000 2.725 60 N HA -0.118 4.622 4.740 -0.000 0.000 0.251 60 N C -2.595 172.979 175.510 0.107 0.000 1.031 60 N CA 0.746 53.876 53.050 0.133 0.000 0.720 60 N CB -1.120 37.438 38.487 0.118 0.000 0.930 60 N HN 0.366 nan 8.380 nan 0.000 0.543 61 P HA 0.162 nan 4.420 nan 0.000 0.274 61 P C -0.181 177.172 177.300 0.089 0.000 1.237 61 P CA 0.052 63.207 63.100 0.091 0.000 0.793 61 P CB 0.785 32.541 31.700 0.093 0.000 0.977 62 D N 0.689 121.138 120.400 0.082 0.000 2.350 62 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 62 D C 0.402 176.734 176.300 0.054 0.000 1.119 62 D CA 0.347 54.395 54.000 0.081 0.000 0.886 62 D CB 0.075 40.940 40.800 0.108 0.000 1.195 62 D HN 0.267 nan 8.370 nan 0.000 0.437 63 I N -1.096 119.498 120.570 0.041 0.000 3.108 63 I HA 0.858 5.027 4.170 -0.000 0.000 0.312 63 I C -0.991 175.108 176.117 -0.031 0.000 1.095 63 I CA -1.291 60.021 61.300 0.020 0.000 1.000 63 I CB 1.857 39.884 38.000 0.045 0.000 1.229 63 I HN 0.252 nan 8.210 nan 0.000 0.454 64 A N 2.401 125.194 122.820 -0.045 0.000 2.380 64 A HA 0.953 5.273 4.320 -0.000 0.000 0.315 64 A C -1.063 176.518 177.584 -0.005 0.000 1.101 64 A CA -0.464 51.505 52.037 -0.113 0.000 0.771 64 A CB 0.965 19.878 19.000 -0.145 0.000 1.287 64 A HN 1.179 nan 8.150 nan 0.000 0.436 65 F N -0.401 119.499 119.950 -0.084 0.000 2.662 65 F HA 0.850 5.377 4.527 -0.000 0.000 0.312 65 F C -1.296 174.471 175.800 -0.055 0.000 1.113 65 F CA -1.473 56.471 58.000 -0.093 0.000 0.951 65 F CB 1.263 40.175 39.000 -0.147 0.000 1.344 65 F HN 0.592 nan 8.300 nan 0.000 0.462 66 I N 1.995 122.737 120.570 0.287 0.000 2.656 66 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 66 I C -0.509 175.746 176.117 0.231 0.000 1.144 66 I CA -0.536 60.905 61.300 0.235 0.000 1.038 66 I CB 2.424 40.458 38.000 0.057 0.000 1.244 66 I HN 1.055 nan 8.210 nan 0.000 0.420 67 T N 5.058 119.761 114.554 0.248 0.000 2.868 67 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 67 T C -0.232 174.546 174.700 0.129 0.000 1.028 67 T CA -0.394 61.804 62.100 0.164 0.000 1.059 67 T CB 1.022 69.988 68.868 0.164 0.000 0.991 67 T HN 0.391 nan 8.240 nan 0.000 0.531 68 I N 2.460 123.095 120.570 0.109 0.000 2.436 68 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 68 I C -2.431 173.728 176.117 0.069 0.000 1.010 68 I CA -2.934 58.408 61.300 0.069 0.000 1.098 68 I CB 2.307 40.336 38.000 0.048 0.000 1.266 68 I HN 0.461 nan 8.210 nan 0.000 0.434 69 P HA 0.082 nan 4.420 nan 0.000 0.269 69 P C -0.823 176.491 177.300 0.023 0.000 1.215 69 P CA -0.340 62.786 63.100 0.043 0.000 0.780 69 P CB 0.341 32.066 31.700 0.042 0.000 0.898 70 N N 1.106 119.811 118.700 0.008 0.000 2.395 70 N HA -0.038 4.702 4.740 -0.000 0.000 0.246 70 N C 0.007 175.519 175.510 0.004 0.000 1.246 70 N CA 0.361 53.409 53.050 -0.002 0.000 0.879 70 N CB -0.332 38.145 38.487 -0.017 0.000 1.098 70 N HN 0.501 nan 8.380 nan 0.000 0.444 71 D N -0.448 119.955 120.400 0.004 0.000 2.493 71 D HA 0.268 4.908 4.640 -0.000 0.000 0.240 71 D C 1.187 177.489 176.300 0.004 0.000 1.142 71 D CA 1.623 55.627 54.000 0.006 0.000 0.872 71 D CB 0.161 40.966 40.800 0.008 0.000 1.173 71 D HN 0.661 nan 8.370 nan 0.000 0.467 72 G N 2.388 111.191 108.800 0.005 0.000 2.195 72 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 72 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 72 G C 0.492 175.394 174.900 0.004 0.000 0.984 72 G CA 0.282 45.385 45.100 0.004 0.000 0.633 72 G HN 0.625 nan 8.290 nan 0.000 0.525 73 T N 1.739 116.297 114.554 0.005 0.000 2.753 73 T HA 0.709 5.058 4.350 -0.000 0.000 0.297 73 T C 0.584 175.291 174.700 0.013 0.000 0.981 73 T CA 0.626 62.729 62.100 0.007 0.000 0.956 73 T CB 1.360 70.231 68.868 0.006 0.000 0.936 73 T HN 1.109 nan 8.240 nan 0.000 0.463 74 A N 2.210 125.037 122.820 0.012 0.000 2.247 74 A HA 0.882 5.201 4.320 -0.000 0.000 0.313 74 A C 1.394 178.991 177.584 0.020 0.000 1.109 74 A CA 0.030 52.076 52.037 0.015 0.000 0.890 74 A CB 0.034 19.041 19.000 0.012 0.000 1.239 74 A HN 1.327 nan 8.150 nan 0.000 0.506 75 G N -0.826 107.989 108.800 0.025 0.000 2.195 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.224 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.224 75 G C 0.329 175.261 174.900 0.053 0.000 0.990 75 G CA 0.752 45.870 45.100 0.031 0.000 0.639 75 G HN 1.812 nan 8.290 nan 0.000 0.514 76 N N 0.349 119.087 118.700 0.064 0.000 2.705 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.255 76 N C -1.716 173.904 175.510 0.183 0.000 1.008 76 N CA 1.096 54.211 53.050 0.109 0.000 0.742 76 N CB -0.221 38.328 38.487 0.104 0.000 0.906 76 N HN 0.627 nan 8.380 nan 0.000 0.541 77 P HA 0.210 nan 4.420 nan 0.000 0.274 77 P C -0.888 176.546 177.300 0.223 0.000 1.231 77 P CA 0.149 63.308 63.100 0.098 0.000 0.790 77 P CB 0.556 32.267 31.700 0.018 0.000 0.951 78 Y N -1.118 119.176 120.300 -0.010 0.000 2.702 78 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 78 Y C -1.973 173.919 175.900 -0.013 0.000 1.203 78 Y CA -1.422 56.688 58.100 0.016 0.000 1.072 78 Y CB 0.447 38.944 38.460 0.063 0.000 1.327 78 Y HN 0.129 nan 8.280 nan 0.000 0.456 79 L N 2.726 124.046 121.223 0.162 0.000 2.334 79 L HA 0.779 5.119 4.340 -0.000 0.000 0.273 79 L C -0.395 176.656 176.870 0.302 0.000 1.013 79 L CA -0.976 53.928 54.840 0.107 0.000 0.816 79 L CB 2.209 44.340 42.059 0.120 0.000 1.278 79 L HN 0.805 nan 8.230 nan 0.000 0.431 80 R N 1.802 122.410 120.500 0.180 0.000 2.584 80 R HA 0.847 5.187 4.340 -0.000 0.000 0.276 80 R C -1.905 174.252 176.300 -0.238 0.000 1.046 80 R CA -0.369 55.751 56.100 0.033 0.000 0.906 80 R CB 2.286 32.776 30.300 0.318 0.000 1.215 80 R HN 0.820 nan 8.270 nan 0.000 0.449 81 A N 3.110 125.544 122.820 -0.643 0.000 2.594 81 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 81 A C -1.686 175.620 177.584 -0.463 0.000 1.071 81 A CA -0.758 50.951 52.037 -0.547 0.000 0.685 81 A CB 2.231 20.821 19.000 -0.684 0.000 1.285 81 A HN 0.618 nan 8.150 nan 0.000 0.405 82 Q N 0.126 119.759 119.800 -0.277 0.000 2.496 82 Q HA 0.666 5.006 4.340 -0.000 0.000 0.286 82 Q C -0.677 175.185 176.000 -0.231 0.000 1.103 82 Q CA -0.640 54.959 55.803 -0.340 0.000 0.813 82 Q CB 0.901 29.340 28.738 -0.499 0.000 1.444 82 Q HN 0.735 nan 8.270 nan 0.000 0.443 83 H N -2.123 116.930 119.070 -0.028 0.000 2.839 83 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 83 H C -0.935 174.404 175.328 0.018 0.000 1.224 83 H CA 0.432 56.480 56.048 0.001 0.000 1.144 83 H CB -2.299 27.465 29.762 0.004 0.000 1.372 83 H HN 0.215 nan 8.280 nan 0.000 0.408 84 V N 1.248 121.201 119.914 0.065 0.000 2.498 84 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 84 V C 0.905 177.058 176.094 0.098 0.000 1.048 84 V CA -0.514 61.842 62.300 0.093 0.000 0.967 84 V CB 1.624 33.524 31.823 0.128 0.000 0.988 84 V HN 0.045 nan 8.190 nan 0.000 0.473 85 K N 4.740 125.196 120.400 0.093 0.000 2.312 85 K HA 0.433 4.753 4.320 -0.000 0.000 0.287 85 K C -0.619 176.035 176.600 0.090 0.000 1.062 85 K CA -0.077 56.262 56.287 0.085 0.000 0.934 85 K CB 0.734 33.277 32.500 0.071 0.000 1.027 85 K HN 0.631 nan 8.250 nan 0.000 0.478 86 L N 4.161 125.445 121.223 0.102 0.000 2.282 86 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 86 L C -0.479 176.486 176.870 0.159 0.000 1.033 86 L CA -0.097 54.818 54.840 0.125 0.000 0.807 86 L CB 0.565 42.681 42.059 0.096 0.000 1.209 86 L HN 0.726 nan 8.230 nan 0.000 0.423 87 Q N 4.357 124.276 119.800 0.199 0.000 2.534 87 Q HA 0.486 4.826 4.340 -0.000 0.000 0.290 87 Q C -1.284 174.853 176.000 0.229 0.000 0.991 87 Q CA -1.171 54.760 55.803 0.214 0.000 0.783 87 Q CB 1.567 30.371 28.738 0.111 0.000 1.470 87 Q HN 0.538 nan 8.270 nan 0.000 0.406 88 R N 0.678 121.239 120.500 0.102 0.000 2.679 88 R HA 0.227 4.567 4.340 -0.000 0.000 0.268 88 R C -0.192 176.051 176.300 -0.096 0.000 1.044 88 R CA 0.176 56.164 56.100 -0.187 0.000 1.105 88 R CB 1.079 31.249 30.300 -0.217 0.000 0.989 88 R HN 0.613 nan 8.270 nan 0.000 0.447 89 S N -0.270 115.352 115.700 -0.130 0.000 2.617 89 S HA 0.097 4.567 4.470 -0.000 0.000 0.283 89 S C 1.328 175.908 174.600 -0.034 0.000 1.189 89 S CA -0.653 57.538 58.200 -0.016 0.000 1.036 89 S CB 1.338 64.589 63.200 0.086 0.000 1.014 89 S HN 0.691 nan 8.310 nan 0.000 0.522 90 T N 0.842 115.395 114.554 -0.002 0.000 3.085 90 T HA 0.172 4.522 4.350 -0.000 0.000 0.263 90 T C 0.460 175.136 174.700 -0.040 0.000 1.127 90 T CA 0.327 62.413 62.100 -0.023 0.000 1.103 90 T CB -0.106 68.752 68.868 -0.017 0.000 0.921 90 T HN 0.305 nan 8.240 nan 0.000 0.510 91 K N 3.183 123.561 120.400 -0.036 0.000 2.237 91 K HA 0.323 4.643 4.320 -0.000 0.000 0.270 91 K C 0.842 177.389 176.600 -0.088 0.000 1.015 91 K CA 0.026 56.251 56.287 -0.103 0.000 0.949 91 K CB 1.216 33.587 32.500 -0.215 0.000 0.976 91 K HN 0.551 nan 8.250 nan 0.000 0.472 95 D N 1.792 122.114 120.400 -0.130 0.000 2.117 95 D HA 0.069 4.709 4.640 -0.000 0.000 0.197 95 D C 1.856 178.066 176.300 -0.150 0.000 0.987 95 D CA 1.029 54.937 54.000 -0.154 0.000 0.829 95 D CB 0.005 40.691 40.800 -0.190 0.000 0.961 95 D HN 0.389 nan 8.370 nan 0.000 0.460 96 L N 0.075 121.222 121.223 -0.126 0.000 2.477 96 L HA 0.066 4.406 4.340 -0.000 0.000 0.220 96 L C 2.153 179.052 176.870 0.049 0.000 1.106 96 L CA -0.101 54.747 54.840 0.013 0.000 0.851 96 L CB -0.040 42.086 42.059 0.113 0.000 0.994 96 L HN -0.003 nan 8.230 nan 0.000 0.462 97 L N 1.537 122.660 121.223 -0.166 0.000 2.042 97 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 97 L C -0.452 176.357 176.870 -0.102 0.000 1.076 97 L CA 2.149 56.826 54.840 -0.272 0.000 0.749 97 L CB -1.278 40.411 42.059 -0.617 0.000 0.893 97 L HN 0.070 nan 8.230 nan 0.000 0.432 98 P HA -0.221 nan 4.420 nan 0.000 0.216 98 P C 1.452 178.748 177.300 -0.008 0.000 1.153 98 P CA 1.395 64.476 63.100 -0.032 0.000 0.858 98 P CB -0.001 31.687 31.700 -0.021 0.000 0.789 99 Q N -1.553 118.257 119.800 0.017 0.000 2.119 99 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 99 Q C 1.906 177.824 176.000 -0.137 0.000 0.972 99 Q CA 1.640 57.405 55.803 -0.065 0.000 0.847 99 Q CB -1.133 27.544 28.738 -0.101 0.000 0.903 99 Q HN 0.233 nan 8.270 nan 0.000 0.433 100 Y N -0.043 120.118 120.300 -0.231 0.000 2.128 100 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 100 Y C 1.938 177.708 175.900 -0.216 0.000 1.154 100 Y CA 1.620 59.505 58.100 -0.358 0.000 1.149 100 Y CB -0.223 37.848 38.460 -0.648 0.000 0.976 100 Y HN 0.098 nan 8.280 nan 0.000 0.505 101 L N -0.579 120.677 121.223 0.055 0.000 2.083 101 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 101 L C 2.363 179.245 176.870 0.020 0.000 1.083 101 L CA 1.595 56.479 54.840 0.075 0.000 0.752 101 L CB -0.457 41.635 42.059 0.054 0.000 0.899 101 L HN 0.156 nan 8.230 nan 0.000 0.433 102 E N 0.175 120.362 120.200 -0.022 0.000 2.150 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 102 E C 1.893 178.455 176.600 -0.062 0.000 0.985 102 E CA 1.799 58.177 56.400 -0.038 0.000 0.814 102 E CB 0.062 29.732 29.700 -0.051 0.000 0.752 102 E HN 0.505 nan 8.360 nan 0.000 0.466 103 T N -3.585 110.904 114.554 -0.109 0.000 2.959 103 T HA 0.271 4.621 4.350 -0.000 0.000 0.254 103 T C 0.199 174.813 174.700 -0.143 0.000 1.003 103 T CA -0.176 61.831 62.100 -0.154 0.000 0.950 103 T CB 0.412 69.124 68.868 -0.261 0.000 1.090 103 T HN -0.099 nan 8.240 nan 0.000 0.503 104 V N 3.696 123.554 119.914 -0.094 0.000 2.326 104 V HA 0.442 4.562 4.120 -0.000 0.000 0.281 104 V C -2.656 173.486 176.094 0.081 0.000 1.015 104 V CA -2.246 60.039 62.300 -0.025 0.000 0.823 104 V CB 1.172 32.978 31.823 -0.028 0.000 1.009 104 V HN 0.171 nan 8.190 nan 0.000 0.436 105 P HA 0.123 nan 4.420 nan 0.000 0.265 105 P C 0.399 177.772 177.300 0.121 0.000 1.193 105 P CA 0.428 63.572 63.100 0.075 0.000 0.765 105 P CB 0.050 31.778 31.700 0.048 0.000 0.823 106 N N -0.458 118.309 118.700 0.111 0.000 2.741 106 N HA -0.301 4.439 4.740 -0.000 0.000 0.250 106 N C 0.240 175.833 175.510 0.138 0.000 1.115 106 N CA 0.261 53.373 53.050 0.103 0.000 0.724 106 N CB -2.004 36.526 38.487 0.072 0.000 1.090 106 N HN 0.484 nan 8.380 nan 0.000 0.558 107 Y N 1.046 121.397 120.300 0.085 0.000 2.373 107 Y HA -0.146 4.404 4.550 -0.000 0.000 0.293 107 Y C 2.495 178.478 175.900 0.138 0.000 1.129 107 Y CA 1.870 60.043 58.100 0.122 0.000 1.226 107 Y CB -0.087 38.464 38.460 0.152 0.000 1.000 107 Y HN 0.251 nan 8.280 nan 0.000 0.549 108 Q N 0.950 120.821 119.800 0.118 0.000 2.112 108 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 108 Q C 2.215 178.237 176.000 0.038 0.000 0.987 108 Q CA 2.564 58.428 55.803 0.101 0.000 0.858 108 Q CB -0.396 28.403 28.738 0.101 0.000 0.905 108 Q HN 0.765 nan 8.270 nan 0.000 0.420 109 Q N -1.463 118.333 119.800 -0.006 0.000 2.230 109 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 109 Q C 1.848 177.792 176.000 -0.093 0.000 0.963 109 Q CA 1.492 57.277 55.803 -0.030 0.000 0.866 109 Q CB -0.200 28.531 28.738 -0.012 0.000 0.931 109 Q HN 0.267 nan 8.270 nan 0.000 0.452 110 V N 0.919 120.720 119.914 -0.188 0.000 2.270 110 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 110 V C 2.148 178.084 176.094 -0.263 0.000 1.043 110 V CA 1.990 64.129 62.300 -0.268 0.000 1.014 110 V CB -1.142 30.407 31.823 -0.456 0.000 0.645 110 V HN 0.600 nan 8.190 nan 0.000 0.447 111 W N 1.351 122.310 121.300 -0.568 0.000 2.335 111 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 111 W C 2.058 178.479 176.519 -0.164 0.000 1.213 111 W CA 2.120 59.269 57.345 -0.327 0.000 1.274 111 W CB -0.219 29.105 29.460 -0.227 0.000 1.148 111 W HN 0.353 nan 8.180 nan 0.000 0.498 112 D N 0.335 120.639 120.400 -0.160 0.000 2.178 112 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 112 D C 2.285 178.446 176.300 -0.232 0.000 0.974 112 D CA 1.798 55.672 54.000 -0.210 0.000 0.841 112 D CB -0.646 40.117 40.800 -0.060 0.000 0.953 112 D HN 0.199 nan 8.370 nan 0.000 0.478 113 A N 0.607 123.316 122.820 -0.185 0.000 1.874 113 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 113 A C 2.050 179.531 177.584 -0.173 0.000 1.189 113 A CA 1.129 53.078 52.037 -0.147 0.000 0.615 113 A CB -0.239 18.703 19.000 -0.097 0.000 0.830 113 A HN 0.368 nan 8.150 nan 0.000 0.443 114 I N -4.980 115.469 120.570 -0.203 0.000 4.442 114 I HA 0.415 4.585 4.170 -0.000 0.000 0.331 114 I C 1.548 177.521 176.117 -0.240 0.000 1.364 114 I CA 0.492 61.690 61.300 -0.170 0.000 1.207 114 I CB 0.026 37.980 38.000 -0.076 0.000 1.298 114 I HN 0.058 nan 8.210 nan 0.000 0.463 115 G N 2.242 110.752 108.800 -0.484 0.000 2.469 115 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 115 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 115 G C 1.682 176.254 174.900 -0.547 0.000 1.150 115 G CA 1.481 46.128 45.100 -0.755 0.000 0.763 115 G HN 0.599 nan 8.290 nan 0.000 0.561 116 S N 0.359 115.769 115.700 -0.483 0.000 2.474 116 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 116 S C 2.072 176.601 174.600 -0.118 0.000 0.997 116 S CA 1.869 59.919 58.200 -0.251 0.000 0.949 116 S CB -0.598 62.477 63.200 -0.210 0.000 0.766 116 S HN 0.569 nan 8.310 nan 0.000 0.517 117 T N -0.679 113.816 114.554 -0.099 0.000 3.086 117 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 117 T C 0.395 175.108 174.700 0.022 0.000 1.074 117 T CA -0.486 61.595 62.100 -0.032 0.000 0.988 117 T CB -0.482 68.370 68.868 -0.026 0.000 0.988 117 T HN 0.324 nan 8.240 nan 0.000 0.530 118 L N 1.852 123.100 121.223 0.041 0.000 2.371 118 L HA 0.570 4.910 4.340 -0.000 0.000 0.272 118 L C -0.433 176.482 176.870 0.074 0.000 1.124 118 L CA -0.990 53.914 54.840 0.106 0.000 0.816 118 L CB 1.521 43.684 42.059 0.174 0.000 1.129 118 L HN 0.004 nan 8.230 nan 0.000 0.448 119 V N 3.427 123.381 119.914 0.067 0.000 2.495 119 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 119 V C -0.010 175.988 176.094 -0.159 0.000 1.031 119 V CA -0.712 61.542 62.300 -0.076 0.000 0.871 119 V CB 2.185 33.939 31.823 -0.113 0.000 0.988 119 V HN 0.389 nan 8.190 nan 0.000 0.432 120 V N 5.306 125.072 119.914 -0.246 0.000 2.498 120 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 120 V C -0.410 175.371 176.094 -0.521 0.000 1.048 120 V CA -0.144 62.021 62.300 -0.224 0.000 0.967 120 V CB 0.959 32.737 31.823 -0.074 0.000 0.988 120 V HN 0.630 nan 8.190 nan 0.000 0.473 121 F N 2.540 122.261 119.950 -0.382 0.000 2.538 121 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 121 F C 0.433 176.060 175.800 -0.289 0.000 1.066 121 F CA -0.745 56.989 58.000 -0.443 0.000 0.946 121 F CB 1.758 40.217 39.000 -0.901 0.000 1.199 121 F HN 0.585 nan 8.300 nan 0.000 0.473 122 E N 1.785 122.005 120.200 0.034 0.000 2.256 122 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 122 E C -1.775 174.832 176.600 0.012 0.000 0.892 122 E CA -0.889 55.475 56.400 -0.060 0.000 0.775 122 E CB 2.523 32.126 29.700 -0.162 0.000 1.207 122 E HN 0.524 nan 8.360 nan 0.000 0.420 123 L N 2.208 123.410 121.223 -0.034 0.000 2.298 123 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 123 L C -0.476 176.374 176.870 -0.033 0.000 1.013 123 L CA -1.081 53.774 54.840 0.025 0.000 0.824 123 L CB 1.316 43.395 42.059 0.033 0.000 1.221 123 L HN 0.355 nan 8.230 nan 0.000 0.418 124 K N 5.479 125.882 120.400 0.004 0.000 2.293 124 K HA 0.535 4.855 4.320 -0.000 0.000 0.267 124 K C -0.586 176.027 176.600 0.022 0.000 1.010 124 K CA -0.489 55.785 56.287 -0.023 0.000 0.875 124 K CB 2.158 34.652 32.500 -0.009 0.000 1.106 124 K HN 0.489 nan 8.250 nan 0.000 0.450 125 L N 1.678 122.887 121.223 -0.022 0.000 2.395 125 L HA 0.259 4.599 4.340 -0.000 0.000 0.269 125 L C 1.337 178.295 176.870 0.147 0.000 1.133 125 L CA -0.082 54.795 54.840 0.060 0.000 0.812 125 L CB 0.931 42.990 42.059 -0.000 0.000 1.125 125 L HN 0.634 nan 8.230 nan 0.000 0.452 126 T N -0.892 113.779 114.554 0.196 0.000 3.587 126 T HA 0.108 4.457 4.350 -0.000 0.000 0.221 126 T C -0.237 174.619 174.700 0.260 0.000 0.921 126 T CA -0.021 62.210 62.100 0.218 0.000 1.426 126 T CB 0.288 69.237 68.868 0.135 0.000 1.340 126 T HN 0.487 nan 8.240 nan 0.000 0.423 127 D N 1.296 121.799 120.400 0.173 0.000 2.175 127 D HA 0.592 5.232 4.640 -0.000 0.000 0.248 127 D C -1.013 175.372 176.300 0.142 0.000 1.047 127 D CA -0.326 53.755 54.000 0.135 0.000 0.883 127 D CB 1.864 42.718 40.800 0.090 0.000 1.180 127 D HN 0.064 nan 8.370 nan 0.000 0.438 128 L N 2.721 124.032 121.223 0.147 0.000 2.436 128 L HA 0.484 4.823 4.340 -0.000 0.000 0.268 128 L C -1.684 175.253 176.870 0.112 0.000 0.974 128 L CA -0.851 54.069 54.840 0.134 0.000 0.826 128 L CB 1.671 43.887 42.059 0.261 0.000 1.291 128 L HN 0.174 nan 8.230 nan 0.000 0.406 129 F N 5.585 125.503 119.950 -0.054 0.000 2.394 129 F HA 0.736 5.263 4.527 -0.000 0.000 0.340 129 F C -0.824 174.896 175.800 -0.133 0.000 1.105 129 F CA -0.413 57.536 58.000 -0.086 0.000 1.124 129 F CB 1.306 40.258 39.000 -0.079 0.000 1.145 129 F HN 0.215 nan 8.300 nan 0.000 0.505 130 V N 5.397 124.686 119.914 -1.042 0.000 2.483 130 V HA 0.329 4.448 4.120 -0.000 0.000 0.297 130 V C -1.288 174.123 176.094 -1.138 0.000 1.027 130 V CA -0.720 61.087 62.300 -0.823 0.000 0.855 130 V CB 1.574 33.143 31.823 -0.423 0.000 0.995 130 V HN 0.679 nan 8.190 nan 0.000 0.424 131 D N 3.486 123.322 120.400 -0.941 0.000 2.542 131 D HA 0.564 5.204 4.640 -0.000 0.000 0.252 131 D C 0.578 176.662 176.300 -0.361 0.000 1.222 131 D CA -0.218 53.369 54.000 -0.687 0.000 0.895 131 D CB 2.253 42.601 40.800 -0.754 0.000 1.207 131 D HN 0.546 nan 8.370 nan 0.000 0.558 132 A N 2.665 125.345 122.820 -0.233 0.000 2.209 132 A HA 0.489 4.809 4.320 -0.000 0.000 0.212 132 A C 1.363 178.908 177.584 -0.065 0.000 1.158 132 A CA 1.105 53.063 52.037 -0.132 0.000 0.742 132 A CB -0.713 18.222 19.000 -0.108 0.000 0.790 132 A HN 1.042 nan 8.150 nan 0.000 0.472 133 G N -1.603 107.170 108.800 -0.046 0.000 2.584 133 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.229 133 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.229 133 G C -0.063 174.845 174.900 0.013 0.000 1.320 133 G CA -0.454 44.657 45.100 0.018 0.000 0.891 133 G HN 0.885 nan 8.290 nan 0.000 0.573 134 V N 1.865 121.793 119.914 0.024 0.000 2.644 134 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 134 V C 2.127 178.225 176.094 0.005 0.000 1.053 134 V CA 2.424 64.735 62.300 0.018 0.000 1.186 134 V CB 0.240 32.074 31.823 0.019 0.000 0.895 134 V HN 2.838 nan 8.190 nan 0.000 0.490 135 G N 3.444 112.246 108.800 0.004 0.000 2.189 135 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.267 135 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.267 135 G C 0.494 175.387 174.900 -0.011 0.000 0.975 135 G CA 0.297 45.395 45.100 -0.003 0.000 0.644 135 G HN 1.423 nan 8.290 nan 0.000 0.537 136 G N -1.087 107.703 108.800 -0.017 0.000 2.735 136 G HA2 0.694 4.654 3.960 -0.000 0.000 0.301 136 G HA3 0.694 4.654 3.960 -0.000 0.000 0.301 136 G C -0.439 174.436 174.900 -0.041 0.000 1.279 136 G CA -0.357 44.723 45.100 -0.034 0.000 1.019 136 G HN 0.382 nan 8.290 nan 0.000 0.497 137 E N -0.606 119.557 120.200 -0.062 0.000 2.254 137 E HA 0.519 4.869 4.350 -0.000 0.000 0.258 137 E C -0.704 175.823 176.600 -0.122 0.000 1.033 137 E CA -0.615 55.744 56.400 -0.068 0.000 0.893 137 E CB 1.759 31.424 29.700 -0.059 0.000 1.204 137 E HN 0.261 nan 8.360 nan 0.000 0.425 138 K N 0.777 121.108 120.400 -0.115 0.000 2.385 138 K HA 0.348 4.668 4.320 -0.000 0.000 0.248 138 K C -0.868 175.636 176.600 -0.161 0.000 0.955 138 K CA -0.713 55.451 56.287 -0.205 0.000 0.816 138 K CB 2.156 34.638 32.500 -0.030 0.000 1.250 138 K HN 0.526 nan 8.250 nan 0.000 0.434 139 Q N -0.863 118.768 119.800 -0.281 0.000 2.738 139 Q HA 0.422 4.762 4.340 -0.000 0.000 0.301 139 Q C -1.455 174.477 176.000 -0.114 0.000 0.901 139 Q CA -1.053 54.672 55.803 -0.129 0.000 0.756 139 Q CB 1.748 30.411 28.738 -0.125 0.000 1.463 139 Q HN 0.614 nan 8.270 nan 0.000 0.432 140 T N -0.664 113.888 114.554 -0.003 0.000 2.888 140 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 140 T C -0.482 174.180 174.700 -0.065 0.000 1.017 140 T CA -0.742 61.370 62.100 0.020 0.000 1.022 140 T CB 0.950 69.873 68.868 0.091 0.000 1.013 140 T HN 0.501 nan 8.240 nan 0.000 0.465 141 L N 1.660 122.826 121.223 -0.094 0.000 2.354 141 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 141 L C -0.182 176.537 176.870 -0.252 0.000 1.005 141 L CA -0.902 53.791 54.840 -0.244 0.000 0.819 141 L CB 2.610 44.447 42.059 -0.369 0.000 1.311 141 L HN 0.793 nan 8.230 nan 0.000 0.423 142 T N 1.897 116.254 114.554 -0.329 0.000 2.840 142 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 142 T C -0.720 173.808 174.700 -0.286 0.000 0.991 142 T CA -0.340 61.648 62.100 -0.187 0.000 0.964 142 T CB 0.640 69.466 68.868 -0.071 0.000 0.954 142 T HN 0.076 nan 8.240 nan 0.000 0.438 143 F N 1.789 121.764 119.950 0.042 0.000 2.399 143 F HA 0.533 5.060 4.527 -0.000 0.000 0.334 143 F C 1.311 177.133 175.800 0.036 0.000 1.097 143 F CA -0.750 57.277 58.000 0.045 0.000 1.076 143 F CB 0.545 39.581 39.000 0.059 0.000 1.162 143 F HN 0.703 nan 8.300 nan 0.000 0.495 144 N N 0.000 118.823 118.700 0.204 0.000 1.763 144 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 144 N CA 0.000 53.124 53.050 0.124 0.000 0.885 144 N CB 0.000 38.539 38.487 0.086 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667