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 3dnx_1_A DATA FIRST_RESID 5 DATA SEQUENCE LDLQPGQRLA RGVARHLRAH GFVSVEEFVP ARGLRVDVXG LGPKGEIWVI DATA SEQUENCE ECKSSRADFQ ADAKWQGYLE WCDRYFWAVD XEFPAELLPA ESGLLIADAY DATA SEQUENCE DAEIVRXAPE QKLAPARRKV LIQKFATHAA RRLQALRDPE GHGIFE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.878 176.870 0.013 0.000 1.165 5 L CA 0.000 54.852 54.840 0.019 0.000 0.813 5 L CB 0.000 42.060 42.059 0.001 0.000 0.961 6 D N 4.093 124.499 120.400 0.010 0.000 2.638 6 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 6 D C -0.350 175.952 176.300 0.003 0.000 1.176 6 D CA -0.134 53.870 54.000 0.008 0.000 0.996 6 D CB 0.794 41.600 40.800 0.011 0.000 1.012 6 D HN 0.262 nan 8.370 nan 0.000 0.515 7 L N 0.649 121.869 121.223 -0.005 0.000 2.325 7 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 7 L C 0.699 177.566 176.870 -0.004 0.000 1.023 7 L CA -1.049 53.785 54.840 -0.010 0.000 0.811 7 L CB 1.849 43.890 42.059 -0.030 0.000 1.249 7 L HN -0.033 nan 8.230 nan 0.000 0.431 8 Q N 2.281 122.083 119.800 0.003 0.000 2.443 8 Q HA 0.144 4.484 4.340 -0.000 0.000 0.232 8 Q C -1.620 174.385 176.000 0.008 0.000 1.026 8 Q CA -1.643 54.167 55.803 0.011 0.000 0.924 8 Q CB 0.479 29.229 28.738 0.020 0.000 1.256 8 Q HN 0.313 nan 8.270 nan 0.000 0.519 9 P HA -0.167 nan 4.420 nan 0.000 0.216 9 P C 1.080 178.389 177.300 0.015 0.000 1.153 9 P CA 1.931 65.042 63.100 0.018 0.000 0.858 9 P CB 0.066 31.788 31.700 0.037 0.000 0.789 10 G N -0.479 108.338 108.800 0.028 0.000 2.422 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 10 G C 1.527 176.432 174.900 0.008 0.000 1.146 10 G CA 0.489 45.605 45.100 0.027 0.000 0.769 10 G HN 0.317 nan 8.290 nan 0.000 0.547 11 Q N -0.283 119.520 119.800 0.004 0.000 2.167 11 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 11 Q C 2.786 178.766 176.000 -0.033 0.000 0.970 11 Q CA 0.624 56.423 55.803 -0.008 0.000 0.855 11 Q CB -0.076 28.659 28.738 -0.004 0.000 0.911 11 Q HN 0.411 nan 8.270 nan 0.000 0.438 12 R N 0.355 120.827 120.500 -0.046 0.000 2.070 12 R HA -0.116 4.223 4.340 -0.000 0.000 0.233 12 R C 2.339 178.586 176.300 -0.089 0.000 1.137 12 R CA 1.220 57.266 56.100 -0.090 0.000 0.945 12 R CB -0.402 29.845 30.300 -0.089 0.000 0.845 12 R HN 0.226 nan 8.270 nan 0.000 0.430 13 L N 0.174 121.365 121.223 -0.055 0.000 2.042 13 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 13 L C 2.691 179.533 176.870 -0.046 0.000 1.076 13 L CA 1.409 56.220 54.840 -0.049 0.000 0.749 13 L CB -0.635 41.404 42.059 -0.034 0.000 0.893 13 L HN 0.281 nan 8.230 nan 0.000 0.432 14 A N -0.198 122.601 122.820 -0.034 0.000 1.972 14 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 14 A C 2.445 180.012 177.584 -0.028 0.000 1.169 14 A CA 1.589 53.610 52.037 -0.026 0.000 0.635 14 A CB -0.564 18.428 19.000 -0.012 0.000 0.810 14 A HN 0.345 nan 8.150 nan 0.000 0.446 15 R N -0.595 119.880 120.500 -0.043 0.000 2.073 15 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 15 R C 2.270 178.549 176.300 -0.036 0.000 1.134 15 R CA 1.624 57.696 56.100 -0.047 0.000 0.952 15 R CB -0.647 29.603 30.300 -0.084 0.000 0.850 15 R HN 0.466 nan 8.270 nan 0.000 0.433 16 G N -0.201 108.568 108.800 -0.052 0.000 2.408 16 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 16 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 16 G C 1.410 176.318 174.900 0.014 0.000 1.150 16 G CA 0.739 45.827 45.100 -0.020 0.000 0.776 16 G HN 0.217 nan 8.290 nan 0.000 0.542 17 V N 1.647 121.557 119.914 -0.007 0.000 2.295 17 V HA -0.164 3.955 4.120 -0.000 0.000 0.246 17 V C 3.343 179.455 176.094 0.030 0.000 1.049 17 V CA 2.088 64.391 62.300 0.004 0.000 1.024 17 V CB -0.933 30.868 31.823 -0.036 0.000 0.648 17 V HN 0.467 nan 8.190 nan 0.000 0.447 18 A N -0.115 122.714 122.820 0.015 0.000 1.908 18 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 18 A C 2.363 179.966 177.584 0.031 0.000 1.181 18 A CA 1.988 54.037 52.037 0.019 0.000 0.627 18 A CB -0.522 18.485 19.000 0.011 0.000 0.818 18 A HN 0.522 nan 8.150 nan 0.000 0.445 19 R N -1.811 118.715 120.500 0.043 0.000 2.083 19 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 19 R C 2.324 178.671 176.300 0.079 0.000 1.137 19 R CA 1.815 57.949 56.100 0.056 0.000 0.951 19 R CB -0.527 29.814 30.300 0.069 0.000 0.851 19 R HN 0.774 nan 8.270 nan 0.000 0.434 20 H N 0.632 119.709 119.070 0.012 0.000 2.363 20 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 20 H C 1.911 177.279 175.328 0.065 0.000 1.074 20 H CA 1.350 57.425 56.048 0.046 0.000 1.354 20 H CB -0.124 29.654 29.762 0.027 0.000 1.397 20 H HN 0.039 nan 8.280 nan 0.000 0.516 21 L N -0.050 121.144 121.223 -0.048 0.000 2.012 21 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 21 L C 2.815 179.663 176.870 -0.036 0.000 1.073 21 L CA 1.843 56.611 54.840 -0.121 0.000 0.748 21 L CB -0.421 41.596 42.059 -0.069 0.000 0.891 21 L HN 0.289 nan 8.230 nan 0.000 0.431 22 R N 0.255 120.745 120.500 -0.016 0.000 2.075 22 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 22 R C 2.305 178.569 176.300 -0.060 0.000 1.126 22 R CA 1.279 57.372 56.100 -0.012 0.000 0.963 22 R CB -0.233 30.065 30.300 -0.004 0.000 0.858 22 R HN 0.332 nan 8.270 nan 0.000 0.435 23 A N 0.317 123.068 122.820 -0.114 0.000 2.024 23 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 23 A C 1.029 178.355 177.584 -0.429 0.000 1.164 23 A CA 1.263 53.150 52.037 -0.249 0.000 0.643 23 A CB -0.414 18.425 19.000 -0.268 0.000 0.806 23 A HN 0.461 nan 8.150 nan 0.000 0.451 24 H N -1.705 117.270 119.070 -0.158 0.000 2.469 24 H HA 0.324 4.880 4.556 -0.000 0.000 0.286 24 H C 1.455 176.795 175.328 0.019 0.000 1.106 24 H CA 0.383 56.368 56.048 -0.105 0.000 1.055 24 H CB -0.094 29.540 29.762 -0.214 0.000 1.618 24 H HN 0.602 nan 8.280 nan 0.000 0.559 25 G N 0.783 109.622 108.800 0.065 0.000 2.162 25 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 25 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 25 G C -0.042 174.853 174.900 -0.009 0.000 0.976 25 G CA -0.042 45.073 45.100 0.025 0.000 0.655 25 G HN 0.209 nan 8.290 nan 0.000 0.533 26 F N 0.043 119.876 119.950 -0.196 0.000 2.370 26 F HA 0.662 5.189 4.527 -0.000 0.000 0.319 26 F C 1.017 176.719 175.800 -0.164 0.000 1.129 26 F CA -0.272 57.573 58.000 -0.258 0.000 1.109 26 F CB 1.513 40.277 39.000 -0.392 0.000 1.262 26 F HN 0.344 nan 8.300 nan 0.000 0.534 27 V N -1.177 118.734 119.914 -0.005 0.000 3.155 27 V HA 0.958 5.077 4.120 -0.000 0.000 0.313 27 V C -0.740 175.456 176.094 0.170 0.000 1.162 27 V CA -0.865 61.478 62.300 0.072 0.000 1.048 27 V CB 1.472 33.348 31.823 0.090 0.000 1.092 27 V HN 0.849 nan 8.190 nan 0.000 0.447 28 S N 0.011 115.850 115.700 0.233 0.000 2.570 28 S HA 0.917 5.387 4.470 -0.000 0.000 0.270 28 S C -0.811 173.807 174.600 0.030 0.000 1.149 28 S CA -0.122 58.208 58.200 0.215 0.000 0.837 28 S CB 1.354 64.607 63.200 0.089 0.000 1.124 28 S HN 2.372 nan 8.310 nan 0.000 0.465 29 V N -1.602 118.238 119.914 -0.123 0.000 3.102 29 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 29 V C -0.899 175.099 176.094 -0.160 0.000 1.135 29 V CA -0.933 61.182 62.300 -0.308 0.000 1.022 29 V CB 1.581 32.909 31.823 -0.824 0.000 1.056 29 V HN 1.043 nan 8.190 nan 0.000 0.436 30 E N 0.486 120.644 120.200 -0.071 0.000 2.212 30 E HA 0.471 4.820 4.350 -0.000 0.000 0.270 30 E C -0.930 175.734 176.600 0.106 0.000 0.956 30 E CA -0.590 55.824 56.400 0.022 0.000 0.825 30 E CB 1.117 30.846 29.700 0.049 0.000 1.167 30 E HN 0.825 nan 8.360 nan 0.000 0.400 31 E N 0.830 121.097 120.200 0.112 0.000 2.271 31 E HA -0.258 4.092 4.350 -0.000 0.000 0.223 31 E C -0.932 175.799 176.600 0.219 0.000 1.223 31 E CA 0.683 57.172 56.400 0.148 0.000 0.704 31 E CB -1.714 28.067 29.700 0.136 0.000 1.194 31 E HN 0.421 nan 8.360 nan 0.000 0.375 32 F N -0.018 119.922 119.950 -0.016 0.000 2.396 32 F HA 0.282 4.808 4.527 -0.000 0.000 0.343 32 F C 0.485 176.287 175.800 0.004 0.000 1.104 32 F CA -0.701 57.270 58.000 -0.048 0.000 1.161 32 F CB 0.932 39.856 39.000 -0.127 0.000 1.146 32 F HN -0.134 nan 8.300 nan 0.000 0.522 33 V N 9.071 128.446 119.914 -0.899 0.000 2.277 33 V HA 0.203 4.322 4.120 -0.000 0.000 0.269 33 V C -1.585 173.936 176.094 -0.955 0.000 1.036 33 V CA -1.024 60.878 62.300 -0.664 0.000 0.821 33 V CB 0.852 32.446 31.823 -0.382 0.000 1.052 33 V HN 0.702 nan 8.190 nan 0.000 0.462 34 P HA 0.195 nan 4.420 nan 0.000 0.231 34 P C 0.247 177.028 177.300 -0.866 0.000 1.168 34 P CA 0.733 63.445 63.100 -0.648 0.000 0.779 34 P CB 0.830 32.204 31.700 -0.542 0.000 0.844 35 A N -1.088 121.306 122.820 -0.710 0.000 2.597 35 A HA 0.426 4.746 4.320 -0.000 0.000 0.292 35 A C -0.752 176.663 177.584 -0.281 0.000 1.057 35 A CA -0.817 50.917 52.037 -0.505 0.000 0.674 35 A CB 0.616 19.250 19.000 -0.609 0.000 1.278 35 A HN -0.176 nan 8.150 nan 0.000 0.416 36 R N 0.119 120.526 120.500 -0.154 0.000 2.523 36 R HA 0.269 4.609 4.340 -0.000 0.000 0.281 36 R C 1.428 177.683 176.300 -0.075 0.000 0.969 36 R CA 2.045 58.090 56.100 -0.092 0.000 1.093 36 R CB 0.043 30.316 30.300 -0.045 0.000 0.917 36 R HN 2.150 nan 8.270 nan 0.000 0.408 37 G N 2.250 111.014 108.800 -0.060 0.000 2.179 37 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 37 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 37 G C 0.013 174.895 174.900 -0.030 0.000 0.977 37 G CA -0.039 45.041 45.100 -0.035 0.000 0.641 37 G HN 0.449 nan 8.290 nan 0.000 0.533 38 L N -0.702 120.485 121.223 -0.060 0.000 2.354 38 L HA 0.862 5.202 4.340 -0.000 0.000 0.269 38 L C 0.348 177.222 176.870 0.006 0.000 1.005 38 L CA -1.132 53.704 54.840 -0.007 0.000 0.819 38 L CB 2.270 44.300 42.059 -0.049 0.000 1.311 38 L HN 0.169 nan 8.230 nan 0.000 0.423 39 R N 1.324 121.906 120.500 0.136 0.000 2.548 39 R HA 0.633 4.973 4.340 -0.000 0.000 0.280 39 R C -1.548 174.853 176.300 0.169 0.000 1.061 39 R CA -0.563 55.597 56.100 0.100 0.000 0.915 39 R CB 2.365 32.706 30.300 0.069 0.000 1.210 39 R HN 0.472 nan 8.270 nan 0.000 0.442 40 V N 0.915 120.894 119.914 0.108 0.000 2.547 40 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 40 V C 0.283 176.395 176.094 0.030 0.000 1.040 40 V CA -0.480 61.815 62.300 -0.008 0.000 0.913 40 V CB 1.982 33.797 31.823 -0.014 0.000 0.992 40 V HN 0.763 nan 8.190 nan 0.000 0.449 41 D N 2.494 122.878 120.400 -0.027 0.000 2.097 41 D HA 0.035 4.675 4.640 -0.000 0.000 0.197 41 D C 0.763 177.070 176.300 0.011 0.000 0.984 41 D CA 1.606 55.610 54.000 0.008 0.000 0.826 41 D CB 0.257 41.055 40.800 -0.004 0.000 0.973 41 D HN 0.506 nan 8.370 nan 0.000 0.460 45 L N 2.168 123.201 121.223 -0.316 0.000 2.349 45 L HA 0.849 5.189 4.340 -0.000 0.000 0.278 45 L C 0.620 176.969 176.870 -0.869 0.000 0.996 45 L CA -0.203 54.249 54.840 -0.647 0.000 0.825 45 L CB 1.542 42.937 42.059 -1.107 0.000 1.243 45 L HN 0.877 nan 8.230 nan 0.000 0.412 46 G N 4.352 112.422 108.800 -1.217 0.000 2.537 46 G HA2 0.461 4.421 3.960 -0.000 0.000 0.273 46 G HA3 0.461 4.421 3.960 -0.000 0.000 0.273 46 G C -1.997 172.363 174.900 -0.899 0.000 1.189 46 G CA -0.951 43.025 45.100 -1.874 0.000 0.881 46 G HN 0.625 nan 8.290 nan 0.000 0.535 47 P HA 0.002 nan 4.420 nan 0.000 0.226 47 P C 0.777 177.912 177.300 -0.275 0.000 1.153 47 P CA 1.057 63.928 63.100 -0.382 0.000 0.777 47 P CB 0.351 31.891 31.700 -0.268 0.000 0.794 48 K N -1.017 119.217 120.400 -0.277 0.000 2.399 48 K HA 0.353 4.673 4.320 -0.000 0.000 0.204 48 K C 0.879 177.376 176.600 -0.173 0.000 1.023 48 K CA 0.409 56.592 56.287 -0.174 0.000 1.127 48 K CB 0.160 32.592 32.500 -0.113 0.000 0.856 48 K HN 0.062 nan 8.250 nan 0.000 0.514 49 G N 1.940 110.589 108.800 -0.253 0.000 2.141 49 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 49 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 49 G C -0.525 174.265 174.900 -0.184 0.000 0.982 49 G CA -0.291 44.675 45.100 -0.222 0.000 0.662 49 G HN 0.349 nan 8.290 nan 0.000 0.527 50 E N -0.267 119.810 120.200 -0.206 0.000 2.414 50 E HA 0.503 4.852 4.350 -0.000 0.000 0.263 50 E C 0.567 177.132 176.600 -0.059 0.000 1.000 50 E CA 0.337 56.706 56.400 -0.052 0.000 0.914 50 E CB 0.895 30.614 29.700 0.032 0.000 0.948 50 E HN 0.448 nan 8.360 nan 0.000 0.444 51 I N 3.045 123.700 120.570 0.143 0.000 2.389 51 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 51 I C -0.912 175.514 176.117 0.515 0.000 0.999 51 I CA -0.681 60.720 61.300 0.169 0.000 1.129 51 I CB 0.822 38.890 38.000 0.114 0.000 1.288 51 I HN 0.341 nan 8.210 nan 0.000 0.444 52 W N 5.699 127.090 121.300 0.152 0.000 2.632 52 W HA 0.597 5.256 4.660 -0.000 0.000 0.328 52 W C -0.734 175.860 176.519 0.124 0.000 1.044 52 W CA -1.044 56.418 57.345 0.196 0.000 1.225 52 W CB 1.468 31.029 29.460 0.167 0.000 1.396 52 W HN -0.034 nan 8.180 nan 0.000 0.499 53 V N 5.409 125.529 119.914 0.343 0.000 2.435 53 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 53 V C -0.401 175.679 176.094 -0.024 0.000 1.030 53 V CA -0.847 61.551 62.300 0.163 0.000 0.881 53 V CB 1.372 33.328 31.823 0.222 0.000 0.983 53 V HN 0.257 nan 8.190 nan 0.000 0.445 54 I N 4.486 124.996 120.570 -0.100 0.000 2.410 54 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 54 I C -0.143 175.828 176.117 -0.243 0.000 1.009 54 I CA -0.305 60.866 61.300 -0.215 0.000 1.111 54 I CB 1.781 39.698 38.000 -0.139 0.000 1.262 54 I HN 0.424 nan 8.210 nan 0.000 0.443 55 E N 4.887 124.862 120.200 -0.375 0.000 2.146 55 E HA 0.297 4.647 4.350 -0.000 0.000 0.282 55 E C -1.135 175.447 176.600 -0.031 0.000 0.989 55 E CA -0.378 55.902 56.400 -0.201 0.000 0.799 55 E CB 1.713 31.266 29.700 -0.244 0.000 1.088 55 E HN 0.507 nan 8.360 nan 0.000 0.397 56 C N 4.992 124.300 119.300 0.013 0.000 2.200 56 C HA 0.290 4.750 4.460 -0.000 0.000 0.328 56 C C 0.315 175.348 174.990 0.072 0.000 1.148 56 C CA -1.020 58.010 59.018 0.020 0.000 1.624 56 C CB -0.611 27.128 27.740 -0.001 0.000 2.167 56 C HN 0.224 nan 8.230 nan 0.000 0.484 57 K N 2.136 122.568 120.400 0.053 0.000 2.293 57 K HA 0.251 4.570 4.320 -0.000 0.000 0.267 57 K C 0.866 177.502 176.600 0.061 0.000 1.010 57 K CA 0.017 56.359 56.287 0.092 0.000 0.875 57 K CB 1.630 34.192 32.500 0.103 0.000 1.106 57 K HN 0.735 nan 8.250 nan 0.000 0.450 58 S N -0.001 115.778 115.700 0.132 0.000 2.548 58 S HA 0.028 4.498 4.470 -0.000 0.000 0.215 58 S C 0.652 175.371 174.600 0.198 0.000 0.976 58 S CA -0.153 58.124 58.200 0.128 0.000 0.908 58 S CB -0.064 63.191 63.200 0.091 0.000 0.781 58 S HN 0.571 nan 8.310 nan 0.000 0.519 59 S N -0.350 115.519 115.700 0.281 0.000 2.588 59 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 59 S C 0.175 174.983 174.600 0.348 0.000 1.157 59 S CA -1.098 57.255 58.200 0.254 0.000 0.824 59 S CB 1.247 64.532 63.200 0.141 0.000 1.126 59 S HN 0.072 nan 8.310 nan 0.000 0.464 60 R N 0.479 121.037 120.500 0.098 0.000 2.117 60 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 60 R C 2.446 178.866 176.300 0.200 0.000 1.143 60 R CA 1.808 57.953 56.100 0.076 0.000 0.968 60 R CB -0.922 29.311 30.300 -0.111 0.000 0.863 60 R HN 0.813 nan 8.270 nan 0.000 0.444 61 A N 1.030 123.929 122.820 0.131 0.000 1.933 61 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 61 A C 1.756 179.430 177.584 0.150 0.000 1.175 61 A CA 1.778 53.881 52.037 0.111 0.000 0.628 61 A CB -0.448 18.599 19.000 0.077 0.000 0.814 61 A HN 0.220 nan 8.150 nan 0.000 0.444 62 D N -1.298 119.224 120.400 0.202 0.000 2.149 62 D HA -0.163 4.476 4.640 -0.000 0.000 0.198 62 D C 1.562 178.039 176.300 0.294 0.000 0.990 62 D CA 1.455 55.590 54.000 0.226 0.000 0.839 62 D CB -0.255 40.685 40.800 0.232 0.000 0.948 62 D HN 0.409 nan 8.370 nan 0.000 0.460 63 F N 1.066 121.136 119.950 0.199 0.000 2.163 63 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 63 F C 2.216 178.110 175.800 0.156 0.000 1.094 63 F CA 1.215 59.316 58.000 0.168 0.000 1.290 63 F CB -0.533 38.556 39.000 0.148 0.000 1.017 63 F HN -0.069 nan 8.300 nan 0.000 0.483 64 Q N 0.442 120.175 119.800 -0.112 0.000 2.135 64 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 64 Q C 2.368 178.317 176.000 -0.085 0.000 0.981 64 Q CA 1.774 57.462 55.803 -0.193 0.000 0.856 64 Q CB -0.560 28.153 28.738 -0.043 0.000 0.902 64 Q HN 0.537 nan 8.270 nan 0.000 0.425 65 A N 0.687 123.522 122.820 0.024 0.000 2.066 65 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 65 A C 1.058 178.715 177.584 0.122 0.000 1.157 65 A CA 1.046 53.126 52.037 0.072 0.000 0.670 65 A CB 0.040 19.100 19.000 0.100 0.000 0.804 65 A HN 0.120 nan 8.150 nan 0.000 0.453 66 D N -0.309 120.200 120.400 0.180 0.000 2.881 66 D HA 0.486 5.126 4.640 -0.000 0.000 0.240 66 D C 1.462 177.977 176.300 0.358 0.000 1.249 66 D CA 0.560 54.764 54.000 0.341 0.000 0.839 66 D CB 0.034 41.185 40.800 0.584 0.000 1.042 66 D HN 0.295 nan 8.370 nan 0.000 0.475 67 A N 0.470 123.396 122.820 0.176 0.000 1.978 67 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 67 A C 1.759 179.420 177.584 0.128 0.000 1.170 67 A CA 1.103 53.234 52.037 0.156 0.000 0.636 67 A CB -0.029 18.997 19.000 0.044 0.000 0.810 67 A HN 0.041 nan 8.150 nan 0.000 0.448 68 K N 0.685 121.111 120.400 0.043 0.000 2.551 68 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 68 K C 1.253 177.703 176.600 -0.250 0.000 1.033 68 K CA -0.014 56.195 56.287 -0.131 0.000 1.187 68 K CB -0.531 31.889 32.500 -0.134 0.000 0.900 68 K HN 0.953 nan 8.250 nan 0.000 0.499 69 W N 0.945 122.214 121.300 -0.051 0.000 2.350 69 W HA -0.188 4.472 4.660 0.000 0.000 0.289 69 W C 0.849 177.243 176.519 -0.209 0.000 1.215 69 W CA 0.425 57.747 57.345 -0.038 0.000 1.236 69 W CB -0.784 28.866 29.460 0.316 0.000 1.130 69 W HN 0.175 nan 8.180 nan 0.000 0.541 70 Q N 0.861 119.930 119.800 -1.219 0.000 2.297 70 Q HA -0.076 4.264 4.340 -0.000 0.000 0.208 70 Q C 2.653 178.354 176.000 -0.499 0.000 0.981 70 Q CA 1.829 56.993 55.803 -1.066 0.000 0.876 70 Q CB -0.648 27.465 28.738 -1.042 0.000 0.921 70 Q HN 0.482 nan 8.270 nan 0.000 0.446 71 G N -0.804 107.749 108.800 -0.411 0.000 2.509 71 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 71 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 71 G C 0.743 175.617 174.900 -0.043 0.000 1.124 71 G CA 0.319 45.279 45.100 -0.234 0.000 0.776 71 G HN 0.408 nan 8.290 nan 0.000 0.547 72 Y N 0.281 120.611 120.300 0.050 0.000 2.439 72 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 72 Y C 2.620 178.610 175.900 0.150 0.000 1.130 72 Y CA -0.120 58.103 58.100 0.205 0.000 1.254 72 Y CB -0.042 38.527 38.460 0.182 0.000 1.000 72 Y HN 0.078 nan 8.280 nan 0.000 0.554 73 L N 0.496 121.758 121.223 0.066 0.000 2.042 73 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 73 L C 2.272 179.134 176.870 -0.014 0.000 1.076 73 L CA 1.987 56.832 54.840 0.008 0.000 0.749 73 L CB -0.662 41.331 42.059 -0.110 0.000 0.893 73 L HN 0.424 nan 8.230 nan 0.000 0.432 74 E N -0.890 119.211 120.200 -0.166 0.000 2.478 74 E HA -0.208 4.141 4.350 -0.000 0.000 0.198 74 E C 1.141 177.441 176.600 -0.501 0.000 1.046 74 E CA 0.719 56.886 56.400 -0.389 0.000 0.870 74 E CB -0.232 29.112 29.700 -0.592 0.000 0.818 74 E HN 0.562 nan 8.360 nan 0.000 0.527 75 W N 1.137 122.513 121.300 0.126 0.000 2.991 75 W HA 0.289 4.949 4.660 -0.000 0.000 0.391 75 W C -0.034 176.597 176.519 0.186 0.000 1.054 75 W CA -0.854 56.592 57.345 0.168 0.000 1.856 75 W CB 0.583 30.177 29.460 0.222 0.000 1.132 75 W HN 0.130 nan 8.180 nan 0.000 0.601 76 C N -3.077 116.401 119.300 0.298 0.000 3.288 76 C HA 0.407 4.866 4.460 -0.000 0.000 0.318 76 C C 0.997 176.104 174.990 0.196 0.000 1.356 76 C CA -0.827 58.357 59.018 0.277 0.000 1.359 76 C CB 1.703 29.642 27.740 0.332 0.000 1.688 76 C HN 0.110 nan 8.230 nan 0.000 0.467 77 D N 0.189 120.726 120.400 0.228 0.000 2.183 77 D HA 0.072 4.712 4.640 -0.000 0.000 0.205 77 D C 0.460 176.836 176.300 0.127 0.000 0.962 77 D CA 1.172 55.284 54.000 0.186 0.000 0.849 77 D CB 0.225 41.176 40.800 0.252 0.000 0.978 77 D HN 0.554 nan 8.370 nan 0.000 0.488 78 R N -0.451 120.123 120.500 0.123 0.000 2.621 78 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 78 R C -1.470 174.770 176.300 -0.100 0.000 0.998 78 R CA -0.736 55.262 56.100 -0.170 0.000 0.895 78 R CB 2.206 32.166 30.300 -0.567 0.000 1.195 78 R HN -0.038 nan 8.270 nan 0.000 0.450 79 Y N 3.168 123.256 120.300 -0.352 0.000 2.335 79 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 79 Y C -1.499 174.073 175.900 -0.546 0.000 0.977 79 Y CA -0.786 57.165 58.100 -0.247 0.000 1.114 79 Y CB 0.963 39.372 38.460 -0.086 0.000 1.182 79 Y HN 0.479 nan 8.280 nan 0.000 0.463 80 F N 4.094 123.416 119.950 -1.047 0.000 2.576 80 F HA 0.454 4.980 4.527 -0.000 0.000 0.313 80 F C -1.216 173.938 175.800 -1.077 0.000 1.078 80 F CA -1.043 56.471 58.000 -0.810 0.000 0.921 80 F CB 1.248 39.954 39.000 -0.491 0.000 1.232 80 F HN 0.436 nan 8.300 nan 0.000 0.459 81 W N 1.483 122.592 121.300 -0.318 0.000 2.381 81 W HA 0.712 5.372 4.660 -0.000 0.000 0.329 81 W C -0.522 175.862 176.519 -0.225 0.000 1.157 81 W CA -0.707 56.460 57.345 -0.296 0.000 1.240 81 W CB 1.319 30.578 29.460 -0.335 0.000 1.199 81 W HN 0.555 nan 8.180 nan 0.000 0.579 82 A N 2.613 125.436 122.820 0.005 0.000 2.335 82 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 82 A C -0.958 176.546 177.584 -0.133 0.000 1.118 82 A CA -0.678 51.316 52.037 -0.072 0.000 0.757 82 A CB 0.781 19.733 19.000 -0.079 0.000 1.188 82 A HN 0.856 nan 8.150 nan 0.000 0.460 83 V N 0.056 119.858 119.914 -0.187 0.000 3.130 83 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 83 V C -0.644 175.394 176.094 -0.094 0.000 1.158 83 V CA -0.778 61.375 62.300 -0.246 0.000 1.029 83 V CB 1.877 33.327 31.823 -0.621 0.000 1.057 83 V HN 0.931 nan 8.190 nan 0.000 0.436 87 F N 4.448 124.368 119.950 -0.051 0.000 2.484 87 F HA 0.305 4.832 4.527 -0.000 0.000 0.360 87 F C -1.672 174.068 175.800 -0.101 0.000 1.101 87 F CA -1.837 56.116 58.000 -0.079 0.000 1.251 87 F CB 0.845 39.785 39.000 -0.098 0.000 1.132 87 F HN -0.198 nan 8.300 nan 0.000 0.570 88 P HA 0.117 nan 4.420 nan 0.000 0.244 88 P C -0.034 177.235 177.300 -0.051 0.000 1.769 88 P CA 0.152 63.097 63.100 -0.258 0.000 1.102 88 P CB 0.448 31.924 31.700 -0.374 0.000 1.937 89 A N 3.050 125.958 122.820 0.147 0.000 2.032 89 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 89 A C 2.037 179.592 177.584 -0.049 0.000 1.165 89 A CA 1.383 53.477 52.037 0.096 0.000 0.645 89 A CB -0.748 18.265 19.000 0.022 0.000 0.807 89 A HN 0.408 nan 8.150 nan 0.000 0.453 90 E N -0.345 119.823 120.200 -0.055 0.000 2.265 90 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 90 E C 1.522 178.067 176.600 -0.092 0.000 0.996 90 E CA 0.681 57.040 56.400 -0.068 0.000 0.832 90 E CB -0.214 29.456 29.700 -0.050 0.000 0.756 90 E HN 0.670 nan 8.360 nan 0.000 0.491 91 L N 0.759 121.908 121.223 -0.124 0.000 2.478 91 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 91 L C 0.877 177.590 176.870 -0.263 0.000 1.140 91 L CA 0.045 54.802 54.840 -0.138 0.000 0.842 91 L CB -0.195 41.780 42.059 -0.140 0.000 0.953 91 L HN 0.075 nan 8.230 nan 0.000 0.452 92 L N 0.592 121.561 121.223 -0.423 0.000 2.452 92 L HA 0.180 4.520 4.340 -0.000 0.000 0.267 92 L C -1.866 174.812 176.870 -0.319 0.000 1.188 92 L CA -1.955 52.454 54.840 -0.719 0.000 0.821 92 L CB -0.301 41.188 42.059 -0.950 0.000 1.102 92 L HN -0.196 nan 8.230 nan 0.000 0.470 93 P HA -0.064 nan 4.420 nan 0.000 0.262 93 P C 0.092 177.415 177.300 0.038 0.000 1.182 93 P CA 0.170 63.281 63.100 0.019 0.000 0.761 93 P CB 0.779 32.514 31.700 0.057 0.000 0.795 94 A N 4.214 127.071 122.820 0.061 0.000 1.972 94 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 94 A C 1.788 179.407 177.584 0.059 0.000 1.169 94 A CA 1.412 53.474 52.037 0.043 0.000 0.635 94 A CB -0.609 18.417 19.000 0.043 0.000 0.810 94 A HN 0.450 nan 8.150 nan 0.000 0.446 95 E N 0.664 120.931 120.200 0.111 0.000 2.435 95 E HA 0.076 4.425 4.350 -0.000 0.000 0.195 95 E C 0.302 176.959 176.600 0.094 0.000 1.029 95 E CA 0.137 56.600 56.400 0.106 0.000 0.865 95 E CB -0.103 29.686 29.700 0.147 0.000 0.833 95 E HN 0.483 nan 8.360 nan 0.000 0.510 96 S N 0.070 115.847 115.700 0.129 0.000 2.592 96 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 96 S C 0.595 175.155 174.600 -0.065 0.000 1.326 96 S CA -0.276 57.983 58.200 0.099 0.000 1.024 96 S CB 1.445 64.829 63.200 0.307 0.000 0.921 96 S HN 0.231 nan 8.310 nan 0.000 0.527 97 G N 0.122 108.723 108.800 -0.331 0.000 2.606 97 G HA2 0.491 4.451 3.960 -0.000 0.000 0.252 97 G HA3 0.491 4.451 3.960 -0.000 0.000 0.252 97 G C -1.116 173.762 174.900 -0.036 0.000 1.206 97 G CA -0.184 44.663 45.100 -0.421 0.000 0.861 97 G HN 0.502 nan 8.290 nan 0.000 0.561 98 L N 0.016 121.309 121.223 0.118 0.000 2.493 98 L HA 0.650 4.989 4.340 -0.000 0.000 0.265 98 L C -1.372 175.546 176.870 0.079 0.000 0.954 98 L CA -0.606 54.297 54.840 0.104 0.000 0.844 98 L CB 1.998 44.071 42.059 0.022 0.000 1.302 98 L HN 0.377 nan 8.230 nan 0.000 0.405 99 L N 5.336 126.569 121.223 0.017 0.000 2.346 99 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 99 L C -0.630 176.194 176.870 -0.075 0.000 1.007 99 L CA -0.415 54.390 54.840 -0.058 0.000 0.818 99 L CB 1.884 43.875 42.059 -0.113 0.000 1.284 99 L HN 0.367 nan 8.230 nan 0.000 0.424 100 I N 2.350 122.869 120.570 -0.084 0.000 2.336 100 I HA 0.731 4.901 4.170 -0.000 0.000 0.292 100 I C 0.192 176.260 176.117 -0.083 0.000 0.991 100 I CA -0.305 60.950 61.300 -0.074 0.000 1.227 100 I CB 1.024 38.992 38.000 -0.054 0.000 1.366 100 I HN 0.704 nan 8.210 nan 0.000 0.466 101 A N 5.658 128.439 122.820 -0.064 0.000 2.527 101 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 101 A C -1.089 176.477 177.584 -0.030 0.000 1.117 101 A CA -0.438 51.565 52.037 -0.057 0.000 0.723 101 A CB 2.341 21.302 19.000 -0.065 0.000 1.313 101 A HN 0.720 nan 8.150 nan 0.000 0.411 102 D N -1.357 119.029 120.400 -0.024 0.000 2.895 102 D HA 0.557 5.197 4.640 -0.000 0.000 0.320 102 D C 0.648 176.875 176.300 -0.121 0.000 1.249 102 D CA 0.230 54.211 54.000 -0.031 0.000 0.997 102 D CB 0.647 41.477 40.800 0.049 0.000 1.430 102 D HN 0.686 nan 8.370 nan 0.000 0.558 103 A N -1.454 121.181 122.820 -0.308 0.000 2.172 103 A HA 0.012 4.331 4.320 -0.000 0.000 0.216 103 A C 0.894 178.119 177.584 -0.598 0.000 1.154 103 A CA 1.032 52.739 52.037 -0.550 0.000 0.701 103 A CB -0.877 17.629 19.000 -0.824 0.000 0.789 103 A HN 0.499 nan 8.150 nan 0.000 0.465 104 Y N -1.804 118.498 120.300 0.004 0.000 2.444 104 Y HA 0.353 4.903 4.550 -0.000 0.000 0.252 104 Y C 0.509 176.415 175.900 0.009 0.000 1.091 104 Y CA -0.360 57.744 58.100 0.006 0.000 1.276 104 Y CB 0.693 39.155 38.460 0.004 0.000 1.170 104 Y HN 0.263 nan 8.280 nan 0.000 0.517 105 D N -1.309 119.160 120.400 0.114 0.000 2.769 105 D HA 0.645 5.285 4.640 -0.000 0.000 0.309 105 D C -1.587 174.709 176.300 -0.007 0.000 1.315 105 D CA -0.148 53.894 54.000 0.070 0.000 0.780 105 D CB 1.403 42.248 40.800 0.075 0.000 1.312 105 D HN -0.049 nan 8.370 nan 0.000 0.437 106 A N 0.269 123.029 122.820 -0.100 0.000 2.610 106 A HA 0.723 5.042 4.320 -0.000 0.000 0.291 106 A C -1.635 175.590 177.584 -0.598 0.000 1.086 106 A CA -0.556 51.343 52.037 -0.230 0.000 0.677 106 A CB 1.636 20.552 19.000 -0.141 0.000 1.278 106 A HN 0.493 nan 8.150 nan 0.000 0.414 107 E N 0.764 120.700 120.200 -0.441 0.000 2.314 107 E HA 0.656 5.005 4.350 -0.000 0.000 0.272 107 E C -1.462 175.003 176.600 -0.224 0.000 0.884 107 E CA -0.761 55.364 56.400 -0.457 0.000 0.753 107 E CB 1.707 31.266 29.700 -0.235 0.000 1.213 107 E HN 0.500 nan 8.360 nan 0.000 0.432 108 I N 3.218 123.715 120.570 -0.122 0.000 2.396 108 I HA 0.039 4.209 4.170 -0.000 0.000 0.289 108 I C 1.106 177.210 176.117 -0.021 0.000 1.056 108 I CA -0.449 60.829 61.300 -0.037 0.000 1.365 108 I CB 1.300 39.305 38.000 0.009 0.000 1.407 108 I HN 0.607 nan 8.210 nan 0.000 0.509 109 V N 2.802 122.708 119.914 -0.013 0.000 3.565 109 V HA 0.329 4.449 4.120 -0.000 0.000 0.260 109 V C 0.755 176.848 176.094 -0.002 0.000 1.231 109 V CA 0.201 62.494 62.300 -0.013 0.000 1.100 109 V CB -0.207 31.603 31.823 -0.022 0.000 0.807 109 V HN 0.849 nan 8.190 nan 0.000 0.454 113 P HA 0.322 nan 4.420 nan 0.000 0.271 113 P C -0.498 176.736 177.300 -0.109 0.000 1.218 113 P CA 0.097 63.126 63.100 -0.120 0.000 0.780 113 P CB 0.785 32.446 31.700 -0.064 0.000 0.901 114 E N 1.629 121.800 120.200 -0.049 0.000 2.194 114 E HA 0.135 4.485 4.350 -0.000 0.000 0.284 114 E C -0.642 175.959 176.600 0.003 0.000 1.035 114 E CA -0.429 55.966 56.400 -0.007 0.000 0.836 114 E CB 0.339 30.059 29.700 0.033 0.000 1.070 114 E HN 0.251 nan 8.360 nan 0.000 0.401 115 Q N 3.596 123.403 119.800 0.012 0.000 2.965 115 Q HA 0.303 4.643 4.340 -0.000 0.000 0.288 115 Q C -0.851 175.163 176.000 0.024 0.000 0.974 115 Q CA -0.578 55.230 55.803 0.010 0.000 0.849 115 Q CB 0.766 29.503 28.738 -0.003 0.000 1.280 115 Q HN 0.239 nan 8.270 nan 0.000 0.441 116 K N 0.894 121.313 120.400 0.032 0.000 2.561 116 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 116 K C -0.283 176.332 176.600 0.024 0.000 0.975 116 K CA -0.044 56.268 56.287 0.042 0.000 1.024 116 K CB 0.431 32.953 32.500 0.037 0.000 0.883 116 K HN 0.336 nan 8.250 nan 0.000 0.496 117 L N 2.189 123.434 121.223 0.037 0.000 2.395 117 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 117 L C 0.196 177.073 176.870 0.012 0.000 1.133 117 L CA 0.312 55.165 54.840 0.022 0.000 0.812 117 L CB 0.913 43.008 42.059 0.059 0.000 1.125 117 L HN 0.756 nan 8.230 nan 0.000 0.452 118 A N 5.193 128.010 122.820 -0.004 0.000 2.445 118 A HA 0.399 4.718 4.320 -0.000 0.000 0.242 118 A C -1.549 176.044 177.584 0.015 0.000 1.075 118 A CA -0.783 51.253 52.037 -0.001 0.000 0.777 118 A CB -0.486 18.505 19.000 -0.014 0.000 1.013 118 A HN 0.756 nan 8.150 nan 0.000 0.493 119 P HA -0.230 nan 4.420 nan 0.000 0.216 119 P C 1.571 178.888 177.300 0.027 0.000 1.154 119 P CA 2.502 65.613 63.100 0.017 0.000 0.865 119 P CB 0.112 31.819 31.700 0.011 0.000 0.789 120 A N -0.821 122.017 122.820 0.029 0.000 1.929 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 120 A C 2.405 180.028 177.584 0.065 0.000 1.176 120 A CA 1.659 53.721 52.037 0.040 0.000 0.628 120 A CB -0.958 18.062 19.000 0.034 0.000 0.816 120 A HN 0.020 nan 8.150 nan 0.000 0.444 121 R N -0.363 120.177 120.500 0.068 0.000 2.073 121 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 121 R C 2.342 178.724 176.300 0.137 0.000 1.120 121 R CA 1.433 57.602 56.100 0.115 0.000 0.967 121 R CB -0.363 29.984 30.300 0.078 0.000 0.862 121 R HN 0.520 nan 8.270 nan 0.000 0.436 122 R N 0.595 121.150 120.500 0.091 0.000 2.103 122 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 122 R C 1.778 178.120 176.300 0.069 0.000 1.142 122 R CA 1.969 58.115 56.100 0.076 0.000 0.960 122 R CB -0.081 30.242 30.300 0.039 0.000 0.858 122 R HN 0.149 nan 8.270 nan 0.000 0.439 123 K N -0.249 120.188 120.400 0.063 0.000 2.026 123 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 123 K C 2.054 178.706 176.600 0.087 0.000 1.048 123 K CA 1.718 58.039 56.287 0.058 0.000 0.929 123 K CB -0.157 32.373 32.500 0.049 0.000 0.713 123 K HN 0.075 nan 8.250 nan 0.000 0.439 124 V N 1.987 121.970 119.914 0.116 0.000 2.287 124 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 124 V C 2.279 178.485 176.094 0.187 0.000 1.053 124 V CA 1.638 64.024 62.300 0.143 0.000 1.027 124 V CB -0.383 31.539 31.823 0.166 0.000 0.646 124 V HN 0.279 nan 8.190 nan 0.000 0.447 125 L N -0.865 120.491 121.223 0.221 0.000 2.109 125 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 125 L C 2.325 179.323 176.870 0.214 0.000 1.086 125 L CA 1.408 56.421 54.840 0.289 0.000 0.760 125 L CB -0.443 41.791 42.059 0.292 0.000 0.910 125 L HN 0.263 nan 8.230 nan 0.000 0.437 126 I N -0.281 120.350 120.570 0.103 0.000 2.286 126 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 126 I C 2.663 178.861 176.117 0.136 0.000 1.115 126 I CA 1.123 62.448 61.300 0.043 0.000 1.392 126 I CB -0.206 37.773 38.000 -0.036 0.000 1.065 126 I HN 0.334 nan 8.210 nan 0.000 0.418 127 Q N 1.688 121.570 119.800 0.137 0.000 2.084 127 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 127 Q C 2.043 178.156 176.000 0.188 0.000 0.978 127 Q CA 1.776 57.660 55.803 0.135 0.000 0.844 127 Q CB -0.038 28.762 28.738 0.103 0.000 0.898 127 Q HN 0.326 nan 8.270 nan 0.000 0.426 128 K N -0.804 119.752 120.400 0.258 0.000 2.057 128 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 128 K C 1.928 178.812 176.600 0.473 0.000 1.050 128 K CA 1.254 57.745 56.287 0.341 0.000 0.935 128 K CB -0.313 32.432 32.500 0.408 0.000 0.715 128 K HN 0.232 nan 8.250 nan 0.000 0.439 129 F N 1.668 121.759 119.950 0.236 0.000 2.075 129 F HA -0.260 4.266 4.527 -0.000 0.000 0.297 129 F C 2.211 178.051 175.800 0.067 0.000 1.113 129 F CA 1.543 59.553 58.000 0.016 0.000 1.218 129 F CB -0.291 38.565 39.000 -0.240 0.000 0.984 129 F HN -0.002 nan 8.300 nan 0.000 0.472 130 A N -0.193 122.843 122.820 0.359 0.000 1.892 130 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 130 A C 2.164 179.813 177.584 0.109 0.000 1.188 130 A CA 2.660 54.821 52.037 0.207 0.000 0.631 130 A CB -1.553 17.541 19.000 0.158 0.000 0.822 130 A HN 0.482 nan 8.150 nan 0.000 0.447 131 T N -1.683 112.946 114.554 0.125 0.000 2.746 131 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 131 T C 1.809 176.553 174.700 0.074 0.000 1.039 131 T CA 1.782 63.932 62.100 0.083 0.000 1.142 131 T CB -0.441 68.478 68.868 0.085 0.000 0.866 131 T HN 0.818 nan 8.240 nan 0.000 0.444 132 H N 0.958 120.024 119.070 -0.007 0.000 2.293 132 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 132 H C 2.367 177.621 175.328 -0.123 0.000 1.082 132 H CA 1.485 57.503 56.048 -0.049 0.000 1.308 132 H CB -0.291 29.481 29.762 0.015 0.000 1.375 132 H HN 0.310 nan 8.280 nan 0.000 0.495 133 A N 0.947 123.791 122.820 0.039 0.000 1.883 133 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 133 A C 2.567 180.135 177.584 -0.026 0.000 1.186 133 A CA 1.899 53.905 52.037 -0.052 0.000 0.624 133 A CB -1.391 17.496 19.000 -0.187 0.000 0.822 133 A HN 0.648 nan 8.150 nan 0.000 0.444 134 A N -0.804 122.007 122.820 -0.014 0.000 1.929 134 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 134 A C 2.240 179.801 177.584 -0.039 0.000 1.176 134 A CA 1.343 53.371 52.037 -0.015 0.000 0.628 134 A CB -0.414 18.587 19.000 0.001 0.000 0.816 134 A HN 0.536 nan 8.150 nan 0.000 0.444 135 R N -0.695 119.766 120.500 -0.064 0.000 2.070 135 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 135 R C 2.420 178.644 176.300 -0.126 0.000 1.137 135 R CA 1.431 57.464 56.100 -0.112 0.000 0.945 135 R CB -0.276 29.930 30.300 -0.156 0.000 0.845 135 R HN 0.352 nan 8.270 nan 0.000 0.430 136 R N 0.707 121.130 120.500 -0.128 0.000 2.081 136 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 136 R C 2.277 178.543 176.300 -0.057 0.000 1.131 136 R CA 0.927 56.964 56.100 -0.106 0.000 0.960 136 R CB -0.973 29.274 30.300 -0.088 0.000 0.856 136 R HN 0.195 nan 8.270 nan 0.000 0.436 137 L N 1.759 122.957 121.223 -0.040 0.000 1.989 137 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 137 L C 2.471 179.331 176.870 -0.016 0.000 1.071 137 L CA 1.888 56.715 54.840 -0.021 0.000 0.749 137 L CB -0.805 41.245 42.059 -0.015 0.000 0.890 137 L HN 0.154 nan 8.230 nan 0.000 0.431 138 Q N -0.355 119.431 119.800 -0.023 0.000 2.135 138 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 138 Q C 2.067 178.072 176.000 0.009 0.000 0.981 138 Q CA 1.957 57.755 55.803 -0.009 0.000 0.856 138 Q CB -0.198 28.531 28.738 -0.015 0.000 0.902 138 Q HN 0.668 nan 8.270 nan 0.000 0.425 139 A N 0.567 123.379 122.820 -0.012 0.000 1.969 139 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 139 A C 2.194 179.804 177.584 0.043 0.000 1.169 139 A CA 0.868 52.925 52.037 0.033 0.000 0.635 139 A CB -0.491 18.484 19.000 -0.043 0.000 0.810 139 A HN 0.405 nan 8.150 nan 0.000 0.445 140 L N -1.123 120.108 121.223 0.015 0.000 2.109 140 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 140 L C 2.746 179.626 176.870 0.017 0.000 1.086 140 L CA 0.933 55.782 54.840 0.015 0.000 0.760 140 L CB -0.376 41.687 42.059 0.005 0.000 0.910 140 L HN 0.357 nan 8.230 nan 0.000 0.437 141 R N -0.556 119.953 120.500 0.015 0.000 2.189 141 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 141 R C 0.052 176.363 176.300 0.019 0.000 1.074 141 R CA 0.745 56.853 56.100 0.014 0.000 0.991 141 R CB -0.070 30.236 30.300 0.010 0.000 0.883 141 R HN 0.156 nan 8.270 nan 0.000 0.457 142 D N -0.731 119.687 120.400 0.031 0.000 2.714 142 D HA 0.171 4.811 4.640 -0.000 0.000 0.264 142 D C -2.138 174.196 176.300 0.056 0.000 1.231 142 D CA -2.089 51.932 54.000 0.035 0.000 0.802 142 D CB 1.175 41.996 40.800 0.035 0.000 1.319 142 D HN -0.224 nan 8.370 nan 0.000 0.528 143 P HA -0.126 nan 4.420 nan 0.000 0.216 143 P C 0.938 178.236 177.300 -0.005 0.000 1.150 143 P CA 1.026 64.154 63.100 0.047 0.000 0.843 143 P CB 0.529 32.242 31.700 0.021 0.000 0.787 144 E N -1.211 118.969 120.200 -0.034 0.000 2.442 144 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 144 E C 1.720 178.252 176.600 -0.113 0.000 1.030 144 E CA 0.432 56.774 56.400 -0.096 0.000 0.869 144 E CB -1.097 28.569 29.700 -0.056 0.000 0.857 144 E HN 0.154 nan 8.360 nan 0.000 0.505 145 G N 1.683 110.471 108.800 -0.021 0.000 3.414 145 G HA2 0.007 3.967 3.960 -0.000 0.000 0.258 145 G HA3 0.007 3.967 3.960 -0.000 0.000 0.258 145 G C 0.117 175.080 174.900 0.106 0.000 1.348 145 G CA -0.065 45.051 45.100 0.028 0.000 1.319 145 G HN 0.231 nan 8.290 nan 0.000 0.555 146 H N -2.890 116.176 119.070 -0.005 0.000 2.981 146 H HA 0.629 5.185 4.556 -0.000 0.000 0.327 146 H C -0.413 174.917 175.328 0.004 0.000 1.342 146 H CA -0.674 55.371 56.048 -0.006 0.000 1.123 146 H CB 1.195 30.950 29.762 -0.011 0.000 1.851 146 H HN 0.062 nan 8.280 nan 0.000 0.531 147 G N -0.032 108.835 108.800 0.113 0.000 2.491 147 G HA2 0.430 4.390 3.960 -0.000 0.000 0.327 147 G HA3 0.430 4.390 3.960 -0.000 0.000 0.327 147 G C 1.137 176.133 174.900 0.160 0.000 1.189 147 G CA -0.514 44.627 45.100 0.069 0.000 0.956 147 G HN 0.780 nan 8.290 nan 0.000 0.491 148 I N -2.672 117.971 120.570 0.121 0.000 3.001 148 I HA 0.311 4.481 4.170 -0.000 0.000 0.268 148 I C 0.111 176.357 176.117 0.215 0.000 1.267 148 I CA 0.429 61.813 61.300 0.140 0.000 1.472 148 I CB 0.024 38.068 38.000 0.074 0.000 1.089 148 I HN 0.096 nan 8.210 nan 0.000 0.468 149 F N 3.736 123.707 119.950 0.035 0.000 2.366 149 F HA 0.593 5.120 4.527 -0.000 0.000 0.366 149 F C -0.210 175.605 175.800 0.023 0.000 1.096 149 F CA -1.700 56.313 58.000 0.021 0.000 1.060 149 F CB 0.295 39.302 39.000 0.012 0.000 1.282 149 F HN 0.118 nan 8.300 nan 0.000 0.450 150 E N 0.000 120.299 120.200 0.165 0.000 2.725 150 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 150 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 150 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440