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 1xmp_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSLVGVIMGS TSDWETMKYA CDILDELNIP YEKKVVSAHR TPDYMFEYAE DATA SEQUENCE TARERGLKVI IAGAGGAAHL PGMVAAKTNL PVIGVPVQSK ALNGLDSLLS DATA SEQUENCE IVQMPGGVPV ATVAIGKAGS TNAGLLAAQI LGSFHDDIHD ALELRREAIE DATA SEQUENCE KDVREGS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 S N 2.195 117.902 115.700 0.012 0.000 2.549 3 S HA 0.147 4.617 4.470 -0.000 0.000 0.283 3 S C 1.321 175.952 174.600 0.050 0.000 1.320 3 S CA -0.214 58.009 58.200 0.038 0.000 1.058 3 S CB 0.346 63.577 63.200 0.052 0.000 0.882 3 S HN 0.434 nan 8.310 nan 0.000 0.498 4 L N 2.431 123.697 121.223 0.072 0.000 2.463 4 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 4 L C -0.258 176.662 176.870 0.083 0.000 1.088 4 L CA 0.334 55.214 54.840 0.066 0.000 0.849 4 L CB 0.209 42.304 42.059 0.061 0.000 1.012 4 L HN 0.371 nan 8.230 nan 0.000 0.468 5 V N -0.335 119.654 119.914 0.125 0.000 2.656 5 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 5 V C 0.113 176.319 176.094 0.186 0.000 1.051 5 V CA -0.723 61.658 62.300 0.134 0.000 0.893 5 V CB 1.576 33.471 31.823 0.120 0.000 0.999 5 V HN 0.120 nan 8.190 nan 0.000 0.426 6 G N 2.541 111.449 108.800 0.180 0.000 2.335 6 G HA2 0.587 4.547 3.960 -0.000 0.000 0.316 6 G HA3 0.587 4.547 3.960 -0.000 0.000 0.316 6 G C -0.968 174.051 174.900 0.197 0.000 1.129 6 G CA -0.416 44.837 45.100 0.255 0.000 0.899 6 G HN 0.562 nan 8.290 nan 0.000 0.448 7 V N 4.417 124.447 119.914 0.192 0.000 2.357 7 V HA 0.520 4.640 4.120 -0.000 0.000 0.284 7 V C 0.284 176.432 176.094 0.091 0.000 1.018 7 V CA -0.545 61.831 62.300 0.127 0.000 0.841 7 V CB 0.545 32.443 31.823 0.124 0.000 0.991 7 V HN 0.745 nan 8.190 nan 0.000 0.437 8 I N 3.292 123.877 120.570 0.025 0.000 2.892 8 I HA 0.905 5.075 4.170 -0.000 0.000 0.306 8 I C -0.631 175.485 176.117 -0.001 0.000 1.078 8 I CA -0.960 60.307 61.300 -0.055 0.000 1.032 8 I CB 2.482 40.331 38.000 -0.250 0.000 1.229 8 I HN 0.690 nan 8.210 nan 0.000 0.435 9 M N 2.048 121.650 119.600 0.003 0.000 2.471 9 M HA 0.499 4.979 4.480 -0.000 0.000 0.284 9 M C -0.195 176.119 176.300 0.022 0.000 1.203 9 M CA -0.563 54.758 55.300 0.035 0.000 0.915 9 M CB 1.911 34.570 32.600 0.097 0.000 1.734 9 M HN 0.726 nan 8.290 nan 0.000 0.485 10 G N 0.718 109.529 108.800 0.018 0.000 2.484 10 G HA2 0.133 4.093 3.960 -0.000 0.000 0.218 10 G HA3 0.133 4.093 3.960 -0.000 0.000 0.218 10 G C 0.311 175.230 174.900 0.031 0.000 1.130 10 G CA 0.914 46.020 45.100 0.010 0.000 0.784 10 G HN 0.797 nan 8.290 nan 0.000 0.543 11 S N -2.039 113.690 115.700 0.048 0.000 2.570 11 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 11 S C 1.311 175.960 174.600 0.082 0.000 1.149 11 S CA 0.432 58.664 58.200 0.055 0.000 0.837 11 S CB 1.131 64.361 63.200 0.049 0.000 1.124 11 S HN 0.262 nan 8.310 nan 0.000 0.465 12 T N 0.666 115.262 114.554 0.071 0.000 2.929 12 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 12 T C 1.924 176.710 174.700 0.143 0.000 1.085 12 T CA 1.807 63.965 62.100 0.096 0.000 1.125 12 T CB -0.858 68.037 68.868 0.046 0.000 0.874 12 T HN 0.818 nan 8.240 nan 0.000 0.494 13 S N 1.765 117.527 115.700 0.103 0.000 2.442 13 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 13 S C 1.464 176.130 174.600 0.109 0.000 1.007 13 S CA 0.923 59.182 58.200 0.097 0.000 0.965 13 S CB -0.423 62.814 63.200 0.062 0.000 0.773 13 S HN 0.495 nan 8.310 nan 0.000 0.504 14 D N 0.233 120.706 120.400 0.121 0.000 2.347 14 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 14 D C 1.346 177.732 176.300 0.144 0.000 0.985 14 D CA 0.216 54.279 54.000 0.105 0.000 0.879 14 D CB -0.421 40.432 40.800 0.089 0.000 0.919 14 D HN 0.616 nan 8.370 nan 0.000 0.526 15 W N 2.351 123.670 121.300 0.031 0.000 2.338 15 W HA -0.215 4.445 4.660 -0.000 0.000 0.304 15 W C 1.805 178.358 176.519 0.057 0.000 1.212 15 W CA 1.219 58.587 57.345 0.037 0.000 1.264 15 W CB 0.094 29.571 29.460 0.028 0.000 1.142 15 W HN 0.042 nan 8.180 nan 0.000 0.512 16 E N -0.425 119.718 120.200 -0.096 0.000 2.118 16 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 16 E C 1.978 178.505 176.600 -0.120 0.000 0.992 16 E CA 2.223 58.526 56.400 -0.162 0.000 0.804 16 E CB -0.151 29.550 29.700 0.003 0.000 0.741 16 E HN 0.111 nan 8.360 nan 0.000 0.458 17 T N 0.563 115.069 114.554 -0.080 0.000 2.809 17 T HA -0.069 4.281 4.350 -0.000 0.000 0.260 17 T C 1.674 176.335 174.700 -0.066 0.000 1.039 17 T CA 1.020 63.092 62.100 -0.047 0.000 1.141 17 T CB -0.006 68.830 68.868 -0.053 0.000 0.869 17 T HN 0.153 nan 8.240 nan 0.000 0.437 18 M N 1.314 120.812 119.600 -0.169 0.000 2.394 18 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 18 M C 2.063 178.112 176.300 -0.417 0.000 1.073 18 M CA 0.938 56.132 55.300 -0.176 0.000 1.111 18 M CB -1.029 31.573 32.600 0.002 0.000 1.401 18 M HN 0.211 nan 8.290 nan 0.000 0.448 19 K N 0.044 119.867 120.400 -0.962 0.000 2.160 19 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 19 K C 1.754 178.059 176.600 -0.491 0.000 1.047 19 K CA 1.549 57.184 56.287 -1.087 0.000 0.930 19 K CB -0.119 31.597 32.500 -1.308 0.000 0.720 19 K HN 0.206 nan 8.250 nan 0.000 0.450 20 Y N 0.371 120.466 120.300 -0.343 0.000 2.145 20 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 20 Y C 2.463 178.260 175.900 -0.172 0.000 1.145 20 Y CA 1.417 59.393 58.100 -0.206 0.000 1.148 20 Y CB -0.587 37.773 38.460 -0.167 0.000 0.981 20 Y HN 0.188 nan 8.280 nan 0.000 0.507 21 A N -0.641 122.160 122.820 -0.030 0.000 1.883 21 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 21 A C 2.342 179.813 177.584 -0.189 0.000 1.186 21 A CA 1.944 53.928 52.037 -0.089 0.000 0.624 21 A CB -1.501 17.449 19.000 -0.084 0.000 0.822 21 A HN 0.597 nan 8.150 nan 0.000 0.444 22 C N -0.396 118.761 119.300 -0.237 0.000 2.429 22 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 22 C C 2.363 177.231 174.990 -0.204 0.000 1.262 22 C CA 0.999 59.795 59.018 -0.371 0.000 1.733 22 C CB -1.302 26.401 27.740 -0.061 0.000 2.010 22 C HN 0.609 nan 8.230 nan 0.000 0.483 23 D N 1.044 121.370 120.400 -0.123 0.000 2.123 23 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 23 D C 2.017 178.286 176.300 -0.051 0.000 0.992 23 D CA 1.080 55.036 54.000 -0.073 0.000 0.833 23 D CB -0.362 40.359 40.800 -0.133 0.000 0.954 23 D HN 0.308 nan 8.370 nan 0.000 0.455 24 I N 0.714 121.242 120.570 -0.069 0.000 2.179 24 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 24 I C 2.537 178.628 176.117 -0.042 0.000 1.088 24 I CA 0.764 62.037 61.300 -0.045 0.000 1.357 24 I CB -0.954 37.021 38.000 -0.042 0.000 1.051 24 I HN 0.074 nan 8.210 nan 0.000 0.409 25 L N 0.127 121.291 121.223 -0.099 0.000 2.046 25 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 25 L C 2.278 179.197 176.870 0.081 0.000 1.077 25 L CA 1.313 56.120 54.840 -0.056 0.000 0.747 25 L CB -0.717 41.185 42.059 -0.261 0.000 0.896 25 L HN 0.235 nan 8.230 nan 0.000 0.432 26 D N -0.025 120.444 120.400 0.116 0.000 2.104 26 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 26 D C 2.007 178.355 176.300 0.080 0.000 0.994 26 D CA 1.384 55.481 54.000 0.162 0.000 0.830 26 D CB -0.076 40.819 40.800 0.158 0.000 0.959 26 D HN 0.389 nan 8.370 nan 0.000 0.452 27 E N 0.291 120.517 120.200 0.042 0.000 2.085 27 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 27 E C 1.783 178.398 176.600 0.024 0.000 0.994 27 E CA 0.743 57.158 56.400 0.024 0.000 0.801 27 E CB -0.046 29.658 29.700 0.008 0.000 0.743 27 E HN 0.240 nan 8.360 nan 0.000 0.453 28 L N 0.812 122.050 121.223 0.026 0.000 2.611 28 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 28 L C 0.042 176.932 176.870 0.033 0.000 1.137 28 L CA -0.185 54.669 54.840 0.022 0.000 0.901 28 L CB -0.135 41.933 42.059 0.015 0.000 1.098 28 L HN 0.118 nan 8.230 nan 0.000 0.456 29 N N 0.852 119.582 118.700 0.051 0.000 2.721 29 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 29 N C -0.194 175.351 175.510 0.058 0.000 1.072 29 N CA 0.857 53.940 53.050 0.055 0.000 0.710 29 N CB -1.442 37.063 38.487 0.030 0.000 0.993 29 N HN 0.365 nan 8.380 nan 0.000 0.547 30 I N 1.875 122.499 120.570 0.090 0.000 2.312 30 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 30 I C -1.678 174.549 176.117 0.184 0.000 1.031 30 I CA -1.650 59.709 61.300 0.098 0.000 1.293 30 I CB 1.085 39.135 38.000 0.083 0.000 1.403 30 I HN -0.177 nan 8.210 nan 0.000 0.484 31 P HA 0.139 nan 4.420 nan 0.000 0.276 31 P C -1.498 175.909 177.300 0.178 0.000 1.230 31 P CA 0.212 63.367 63.100 0.091 0.000 0.776 31 P CB 0.578 32.291 31.700 0.021 0.000 0.888 32 Y N -0.895 119.428 120.300 0.039 0.000 2.638 32 Y HA 0.624 5.173 4.550 -0.000 0.000 0.335 32 Y C -0.867 175.070 175.900 0.061 0.000 1.155 32 Y CA -1.343 56.790 58.100 0.055 0.000 1.046 32 Y CB 1.264 39.763 38.460 0.065 0.000 1.303 32 Y HN 0.478 nan 8.280 nan 0.000 0.460 33 E N 1.518 121.838 120.200 0.200 0.000 2.244 33 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 33 E C -1.807 174.965 176.600 0.287 0.000 0.914 33 E CA -1.376 55.102 56.400 0.130 0.000 0.794 33 E CB 2.907 32.684 29.700 0.129 0.000 1.210 33 E HN 0.717 nan 8.360 nan 0.000 0.414 34 K N 1.285 121.805 120.400 0.199 0.000 2.468 34 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 34 K C -1.210 175.434 176.600 0.075 0.000 0.932 34 K CA -1.107 55.300 56.287 0.199 0.000 0.794 34 K CB 2.205 34.883 32.500 0.296 0.000 1.241 34 K HN 0.408 nan 8.250 nan 0.000 0.428 35 K N 1.323 121.744 120.400 0.036 0.000 2.551 35 K HA 0.321 4.641 4.320 -0.000 0.000 0.269 35 K C -1.747 174.844 176.600 -0.014 0.000 0.949 35 K CA -0.778 55.507 56.287 -0.005 0.000 0.849 35 K CB 2.322 34.806 32.500 -0.026 0.000 1.411 35 K HN 0.453 nan 8.250 nan 0.000 0.432 36 V N 3.124 123.047 119.914 0.015 0.000 2.432 36 V HA 0.440 4.560 4.120 -0.000 0.000 0.271 36 V C -0.692 175.443 176.094 0.069 0.000 1.046 36 V CA -0.580 61.739 62.300 0.032 0.000 0.945 36 V CB 1.052 32.897 31.823 0.036 0.000 0.992 36 V HN 0.481 nan 8.190 nan 0.000 0.471 37 V N 4.276 124.191 119.914 0.001 0.000 2.447 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.292 37 V C -0.069 176.029 176.094 0.006 0.000 1.021 37 V CA -0.288 62.011 62.300 -0.002 0.000 0.850 37 V CB 1.974 33.629 31.823 -0.280 0.000 1.005 37 V HN 0.828 nan 8.190 nan 0.000 0.426 38 S N 3.504 119.241 115.700 0.063 0.000 2.433 38 S HA 0.632 5.102 4.470 -0.000 0.000 0.310 38 S C 1.197 175.790 174.600 -0.012 0.000 1.097 38 S CA 0.176 58.385 58.200 0.016 0.000 1.103 38 S CB 1.693 64.917 63.200 0.040 0.000 0.992 38 S HN 0.983 nan 8.310 nan 0.000 0.469 39 A N 4.419 127.170 122.820 -0.115 0.000 1.933 39 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 39 A C 1.676 179.180 177.584 -0.133 0.000 1.175 39 A CA 1.451 53.386 52.037 -0.170 0.000 0.628 39 A CB -0.679 18.128 19.000 -0.321 0.000 0.814 39 A HN 0.951 nan 8.150 nan 0.000 0.444 40 H N -1.262 117.820 119.070 0.019 0.000 2.553 40 H HA 0.179 4.735 4.556 0.000 0.000 0.276 40 H C 1.967 177.294 175.328 -0.001 0.000 0.979 40 H CA 1.036 57.084 56.048 -0.000 0.000 1.268 40 H CB 0.068 29.812 29.762 -0.030 0.000 1.450 40 H HN 0.512 nan 8.280 nan 0.000 0.527 41 R N 0.364 120.930 120.500 0.110 0.000 2.254 41 R HA 0.061 4.401 4.340 -0.000 0.000 0.193 41 R C 0.467 176.797 176.300 0.050 0.000 0.929 41 R CA 1.090 57.230 56.100 0.065 0.000 1.038 41 R CB 0.616 30.946 30.300 0.051 0.000 1.009 41 R HN 0.155 nan 8.270 nan 0.000 0.512 42 T N -1.705 112.890 114.554 0.068 0.000 3.630 42 T HA 0.254 4.604 4.350 -0.000 0.000 0.238 42 T C -2.196 172.565 174.700 0.102 0.000 1.195 42 T CA -1.496 60.664 62.100 0.099 0.000 1.433 42 T CB 1.174 70.149 68.868 0.178 0.000 0.940 42 T HN -0.151 nan 8.240 nan 0.000 0.641 43 P HA -0.052 nan 4.420 nan 0.000 0.216 43 P C 0.851 178.082 177.300 -0.116 0.000 1.153 43 P CA 1.087 64.147 63.100 -0.066 0.000 0.848 43 P CB 0.299 31.927 31.700 -0.121 0.000 0.787 44 D N -1.084 119.287 120.400 -0.050 0.000 2.117 44 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 44 D C 2.013 178.406 176.300 0.155 0.000 0.987 44 D CA 1.043 55.043 54.000 -0.000 0.000 0.829 44 D CB -1.119 39.700 40.800 0.032 0.000 0.961 44 D HN 0.139 nan 8.370 nan 0.000 0.460 45 Y N 1.229 121.554 120.300 0.042 0.000 2.207 45 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 45 Y C 2.304 178.292 175.900 0.147 0.000 1.156 45 Y CA 1.364 59.514 58.100 0.085 0.000 1.182 45 Y CB -0.435 38.054 38.460 0.049 0.000 0.979 45 Y HN -0.090 nan 8.280 nan 0.000 0.521 46 M N -1.533 118.121 119.600 0.091 0.000 2.086 46 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 46 M C 1.731 178.187 176.300 0.261 0.000 1.067 46 M CA 1.970 57.320 55.300 0.084 0.000 1.116 46 M CB -0.462 32.211 32.600 0.122 0.000 1.348 46 M HN 0.225 nan 8.290 nan 0.000 0.407 47 F N 1.144 121.110 119.950 0.028 0.000 2.134 47 F HA -0.189 4.338 4.527 0.000 0.000 0.299 47 F C 2.496 178.306 175.800 0.017 0.000 1.097 47 F CA 1.907 59.923 58.000 0.027 0.000 1.264 47 F CB -1.234 37.787 39.000 0.034 0.000 1.001 47 F HN 0.308 nan 8.300 nan 0.000 0.479 48 E N -0.519 119.814 120.200 0.221 0.000 2.058 48 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 48 E C 2.235 178.853 176.600 0.029 0.000 0.997 48 E CA 1.567 58.033 56.400 0.111 0.000 0.801 48 E CB -0.876 28.904 29.700 0.134 0.000 0.746 48 E HN 0.466 nan 8.360 nan 0.000 0.450 49 Y N 0.186 120.410 120.300 -0.126 0.000 2.128 49 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 49 Y C 2.171 178.019 175.900 -0.086 0.000 1.154 49 Y CA 2.323 60.324 58.100 -0.166 0.000 1.149 49 Y CB -0.635 37.649 38.460 -0.293 0.000 0.976 49 Y HN 0.169 nan 8.280 nan 0.000 0.505 50 A N 0.003 122.848 122.820 0.042 0.000 1.873 50 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 50 A C 2.047 179.562 177.584 -0.114 0.000 1.186 50 A CA 1.758 53.777 52.037 -0.030 0.000 0.616 50 A CB -0.840 18.156 19.000 -0.006 0.000 0.823 50 A HN 0.605 nan 8.150 nan 0.000 0.442 51 E N -0.703 119.440 120.200 -0.095 0.000 2.114 51 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 51 E C 2.042 178.580 176.600 -0.103 0.000 1.008 51 E CA 2.008 58.353 56.400 -0.093 0.000 0.810 51 E CB -0.220 29.451 29.700 -0.048 0.000 0.739 51 E HN 0.839 nan 8.360 nan 0.000 0.456 52 T N -2.360 112.114 114.554 -0.133 0.000 3.081 52 T HA 0.333 4.683 4.350 -0.000 0.000 0.250 52 T C 1.822 176.411 174.700 -0.185 0.000 1.100 52 T CA 0.357 62.375 62.100 -0.136 0.000 1.038 52 T CB 0.359 69.155 68.868 -0.120 0.000 0.962 52 T HN 0.151 nan 8.240 nan 0.000 0.516 53 A N 2.760 125.428 122.820 -0.253 0.000 1.884 53 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 53 A C 2.481 179.972 177.584 -0.155 0.000 1.197 53 A CA 2.045 53.916 52.037 -0.277 0.000 0.637 53 A CB -0.825 18.020 19.000 -0.258 0.000 0.827 53 A HN 0.550 nan 8.150 nan 0.000 0.450 54 R N -0.405 120.027 120.500 -0.114 0.000 2.075 54 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 54 R C 2.240 178.499 176.300 -0.069 0.000 1.126 54 R CA 1.667 57.720 56.100 -0.079 0.000 0.963 54 R CB -0.347 29.912 30.300 -0.068 0.000 0.858 54 R HN 0.708 nan 8.270 nan 0.000 0.435 55 E N 0.432 120.589 120.200 -0.071 0.000 2.160 55 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 55 E C 1.668 178.235 176.600 -0.056 0.000 0.991 55 E CA 1.110 57.476 56.400 -0.057 0.000 0.810 55 E CB 0.096 29.765 29.700 -0.052 0.000 0.742 55 E HN 0.356 nan 8.360 nan 0.000 0.466 56 R N -1.083 119.371 120.500 -0.075 0.000 2.307 56 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 56 R C 1.296 177.567 176.300 -0.048 0.000 1.000 56 R CA 0.568 56.628 56.100 -0.067 0.000 1.023 56 R CB 0.256 30.497 30.300 -0.098 0.000 0.908 56 R HN 0.367 nan 8.270 nan 0.000 0.473 57 G N 0.697 109.469 108.800 -0.047 0.000 2.159 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 57 G C 0.109 174.998 174.900 -0.019 0.000 0.986 57 G CA -0.458 44.625 45.100 -0.028 0.000 0.651 57 G HN 0.129 nan 8.290 nan 0.000 0.523 58 L N 0.039 121.243 121.223 -0.032 0.000 2.456 58 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 58 L C 1.522 178.387 176.870 -0.008 0.000 1.189 58 L CA -0.306 54.528 54.840 -0.010 0.000 0.846 58 L CB 0.612 42.655 42.059 -0.026 0.000 1.111 58 L HN -0.076 nan 8.230 nan 0.000 0.475 59 K N 1.672 122.082 120.400 0.016 0.000 2.365 59 K HA 0.319 4.639 4.320 -0.000 0.000 0.195 59 K C -0.240 176.373 176.600 0.021 0.000 1.079 59 K CA 0.393 56.689 56.287 0.015 0.000 0.979 59 K CB 0.867 33.389 32.500 0.038 0.000 0.929 59 K HN 0.370 nan 8.250 nan 0.000 0.523 60 V N 1.480 121.416 119.914 0.036 0.000 3.048 60 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 60 V C -0.965 175.164 176.094 0.060 0.000 1.214 60 V CA -0.916 61.408 62.300 0.041 0.000 0.984 60 V CB 2.844 34.694 31.823 0.046 0.000 1.054 60 V HN -0.064 nan 8.190 nan 0.000 0.430 61 I N 3.844 124.452 120.570 0.062 0.000 2.433 61 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 61 I C -0.846 175.311 176.117 0.067 0.000 1.001 61 I CA -0.483 60.873 61.300 0.093 0.000 1.119 61 I CB 1.971 40.044 38.000 0.122 0.000 1.289 61 I HN 0.414 nan 8.210 nan 0.000 0.438 62 I N 5.601 126.211 120.570 0.066 0.000 2.339 62 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 62 I C -0.042 176.099 176.117 0.041 0.000 0.994 62 I CA -0.314 61.010 61.300 0.040 0.000 1.191 62 I CB 1.607 39.619 38.000 0.021 0.000 1.343 62 I HN 0.601 nan 8.210 nan 0.000 0.458 63 A N 4.916 127.754 122.820 0.030 0.000 2.335 63 A HA 0.819 5.139 4.320 -0.000 0.000 0.304 63 A C -0.193 177.401 177.584 0.017 0.000 1.118 63 A CA -0.517 51.533 52.037 0.022 0.000 0.757 63 A CB 1.295 20.309 19.000 0.023 0.000 1.188 63 A HN 0.781 nan 8.150 nan 0.000 0.460 64 G N 0.562 109.372 108.800 0.018 0.000 2.415 64 G HA2 0.817 4.777 3.960 -0.000 0.000 0.327 64 G HA3 0.817 4.777 3.960 -0.000 0.000 0.327 64 G C -0.431 174.479 174.900 0.016 0.000 1.182 64 G CA 0.070 45.180 45.100 0.017 0.000 0.924 64 G HN 1.820 nan 8.290 nan 0.000 0.470 65 A N 0.556 123.384 122.820 0.014 0.000 2.608 65 A HA 0.943 5.263 4.320 -0.000 0.000 0.292 65 A C -0.244 177.349 177.584 0.015 0.000 1.066 65 A CA -0.077 51.967 52.037 0.013 0.000 0.676 65 A CB 1.465 20.467 19.000 0.004 0.000 1.277 65 A HN 1.799 nan 8.150 nan 0.000 0.413 66 G N -1.020 107.789 108.800 0.015 0.000 2.569 66 G HA2 0.822 4.782 3.960 -0.000 0.000 0.300 66 G HA3 0.822 4.782 3.960 -0.000 0.000 0.300 66 G C 0.571 175.481 174.900 0.016 0.000 1.269 66 G CA 0.334 45.443 45.100 0.015 0.000 0.959 66 G HN 2.471 nan 8.290 nan 0.000 0.478 67 G N 0.077 108.887 108.800 0.016 0.000 2.536 67 G HA2 0.227 4.187 3.960 -0.000 0.000 0.277 67 G HA3 0.227 4.187 3.960 -0.000 0.000 0.277 67 G C 0.871 175.784 174.900 0.022 0.000 1.155 67 G CA 0.546 45.654 45.100 0.013 0.000 0.960 67 G HN 2.170 nan 8.290 nan 0.000 0.544 68 A N 0.897 123.715 122.820 -0.004 0.000 2.906 68 A HA 0.702 5.022 4.320 -0.000 0.000 0.289 68 A C 0.809 178.354 177.584 -0.065 0.000 1.675 68 A CA 1.450 53.473 52.037 -0.024 0.000 1.372 68 A CB -0.783 18.135 19.000 -0.136 0.000 1.091 68 A HN 2.320 nan 8.150 nan 0.000 0.579 69 A N 2.279 125.159 122.820 0.100 0.000 2.798 69 A HA 0.437 4.757 4.320 -0.000 0.000 0.316 69 A C 0.533 178.251 177.584 0.223 0.000 1.506 69 A CA -0.350 51.743 52.037 0.093 0.000 1.162 69 A CB -0.661 18.381 19.000 0.071 0.000 1.138 69 A HN 0.918 nan 8.150 nan 0.000 0.532 70 H N 1.660 120.732 119.070 0.004 0.000 2.595 70 H HA 0.001 4.557 4.556 -0.000 0.000 0.265 70 H C 1.767 177.065 175.328 -0.051 0.000 0.953 70 H CA 0.221 56.261 56.048 -0.013 0.000 1.197 70 H CB 0.447 30.212 29.762 0.005 0.000 1.438 70 H HN 0.635 nan 8.280 nan 0.000 0.531 71 L N 2.505 123.744 121.223 0.027 0.000 1.990 71 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 71 L C -0.972 175.919 176.870 0.036 0.000 1.072 71 L CA 1.856 56.699 54.840 0.004 0.000 0.755 71 L CB -0.917 41.124 42.059 -0.030 0.000 0.889 71 L HN 0.057 nan 8.230 nan 0.000 0.432 72 P HA -0.106 nan 4.420 nan 0.000 0.215 72 P C 1.592 178.914 177.300 0.035 0.000 1.157 72 P CA 1.924 65.045 63.100 0.035 0.000 0.868 72 P CB -0.416 31.303 31.700 0.032 0.000 0.788 73 G N -1.077 107.747 108.800 0.040 0.000 2.403 73 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 73 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 73 G C 1.400 176.316 174.900 0.028 0.000 1.154 73 G CA 0.693 45.808 45.100 0.025 0.000 0.784 73 G HN 0.090 nan 8.290 nan 0.000 0.538 74 M N 0.575 120.211 119.600 0.061 0.000 2.254 74 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 74 M C 2.709 179.048 176.300 0.064 0.000 1.066 74 M CA 0.561 55.923 55.300 0.104 0.000 1.123 74 M CB -0.874 31.844 32.600 0.196 0.000 1.388 74 M HN 0.105 nan 8.290 nan 0.000 0.425 75 V N 0.599 120.549 119.914 0.059 0.000 2.307 75 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 75 V C 2.703 178.790 176.094 -0.013 0.000 1.045 75 V CA 1.781 64.102 62.300 0.035 0.000 1.024 75 V CB -1.391 30.474 31.823 0.070 0.000 0.651 75 V HN 0.472 nan 8.190 nan 0.000 0.449 76 A N 0.073 122.890 122.820 -0.004 0.000 1.978 76 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 76 A C 2.339 179.896 177.584 -0.046 0.000 1.170 76 A CA 1.983 54.009 52.037 -0.019 0.000 0.636 76 A CB -0.670 18.326 19.000 -0.006 0.000 0.810 76 A HN 0.598 nan 8.150 nan 0.000 0.448 77 A N -1.501 121.283 122.820 -0.059 0.000 2.121 77 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 77 A C 1.855 179.342 177.584 -0.162 0.000 1.154 77 A CA 1.404 53.387 52.037 -0.091 0.000 0.679 77 A CB -0.077 18.878 19.000 -0.074 0.000 0.795 77 A HN 0.265 nan 8.150 nan 0.000 0.458 78 K N -0.991 119.291 120.400 -0.197 0.000 2.374 78 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 78 K C -0.135 176.367 176.600 -0.163 0.000 1.040 78 K CA 0.396 56.521 56.287 -0.271 0.000 1.085 78 K CB 0.625 32.852 32.500 -0.454 0.000 0.873 78 K HN 0.343 nan 8.250 nan 0.000 0.539 79 T N -0.827 113.663 114.554 -0.108 0.000 2.894 79 T HA 0.330 4.680 4.350 -0.000 0.000 0.309 79 T C -0.658 174.007 174.700 -0.058 0.000 1.208 79 T CA -0.520 61.532 62.100 -0.079 0.000 1.016 79 T CB 1.154 69.982 68.868 -0.067 0.000 1.192 79 T HN -0.015 nan 8.240 nan 0.000 0.491 80 N N 1.858 120.527 118.700 -0.051 0.000 2.235 80 N HA 0.358 5.098 4.740 -0.000 0.000 0.209 80 N C 0.120 175.611 175.510 -0.032 0.000 1.122 80 N CA -0.175 52.852 53.050 -0.039 0.000 0.845 80 N CB 0.138 38.602 38.487 -0.038 0.000 1.004 80 N HN 0.461 nan 8.380 nan 0.000 0.499 81 L N 1.690 122.894 121.223 -0.032 0.000 2.483 81 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 81 L C -1.890 174.974 176.870 -0.009 0.000 1.213 81 L CA -1.485 53.343 54.840 -0.021 0.000 0.843 81 L CB -0.019 42.028 42.059 -0.019 0.000 1.107 81 L HN -0.088 nan 8.230 nan 0.000 0.487 82 P HA 0.077 nan 4.420 nan 0.000 0.268 82 P C -0.906 176.402 177.300 0.015 0.000 1.204 82 P CA -0.073 63.031 63.100 0.007 0.000 0.768 82 P CB 0.733 32.441 31.700 0.013 0.000 0.842 83 V N 5.332 125.255 119.914 0.015 0.000 2.444 83 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 83 V C 0.309 176.415 176.094 0.020 0.000 1.022 83 V CA -0.504 61.809 62.300 0.023 0.000 0.850 83 V CB 1.352 33.188 31.823 0.021 0.000 0.992 83 V HN 0.383 nan 8.190 nan 0.000 0.426 84 I N 4.029 124.613 120.570 0.023 0.000 2.331 84 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 84 I C 0.875 177.002 176.117 0.016 0.000 0.998 84 I CA -0.053 61.256 61.300 0.016 0.000 1.267 84 I CB 1.524 39.532 38.000 0.014 0.000 1.386 84 I HN 0.703 nan 8.210 nan 0.000 0.476 85 G N 5.832 114.640 108.800 0.012 0.000 2.370 85 G HA2 0.542 4.502 3.960 -0.000 0.000 0.317 85 G HA3 0.542 4.502 3.960 -0.000 0.000 0.317 85 G C -0.754 174.150 174.900 0.006 0.000 1.162 85 G CA -0.327 44.781 45.100 0.013 0.000 0.922 85 G HN 0.354 nan 8.290 nan 0.000 0.454 86 V N 5.005 124.921 119.914 0.003 0.000 2.333 86 V HA 0.270 4.390 4.120 -0.000 0.000 0.274 86 V C -2.063 174.028 176.094 -0.005 0.000 1.028 86 V CA -1.682 60.613 62.300 -0.008 0.000 0.851 86 V CB 1.701 33.515 31.823 -0.014 0.000 1.000 86 V HN 0.576 nan 8.190 nan 0.000 0.456 87 P HA 0.188 nan 4.420 nan 0.000 0.275 87 P C -0.301 176.990 177.300 -0.014 0.000 1.276 87 P CA -0.036 63.062 63.100 -0.004 0.000 0.782 87 P CB 0.695 32.394 31.700 -0.003 0.000 0.851 88 V N 4.539 124.448 119.914 -0.008 0.000 2.614 88 V HA 0.067 4.187 4.120 -0.000 0.000 0.291 88 V C 0.958 177.045 176.094 -0.013 0.000 1.049 88 V CA -0.249 62.044 62.300 -0.013 0.000 1.038 88 V CB 0.714 32.537 31.823 -0.000 0.000 0.980 88 V HN 0.525 nan 8.190 nan 0.000 0.481 89 Q N 3.372 123.158 119.800 -0.023 0.000 2.262 89 Q HA 0.162 4.502 4.340 -0.000 0.000 0.272 89 Q C 0.357 176.352 176.000 -0.009 0.000 1.076 89 Q CA -0.300 55.491 55.803 -0.020 0.000 0.905 89 Q CB 0.570 29.290 28.738 -0.030 0.000 1.182 89 Q HN 0.971 nan 8.270 nan 0.000 0.390 90 S N 3.334 119.031 115.700 -0.004 0.000 2.632 90 S HA 0.235 4.704 4.470 -0.000 0.000 0.267 90 S C 0.597 175.196 174.600 -0.001 0.000 1.276 90 S CA -0.740 57.460 58.200 0.000 0.000 0.998 90 S CB 1.593 64.795 63.200 0.003 0.000 0.953 90 S HN 0.703 nan 8.310 nan 0.000 0.547 91 K N 0.712 121.112 120.400 0.001 0.000 1.984 91 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 91 K C 2.430 179.029 176.600 -0.001 0.000 1.046 91 K CA 1.266 57.553 56.287 0.000 0.000 0.934 91 K CB -0.648 31.853 32.500 0.002 0.000 0.717 91 K HN 0.713 nan 8.250 nan 0.000 0.438 92 A N 0.823 123.643 122.820 0.000 0.000 1.872 92 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 92 A C 1.713 179.297 177.584 -0.001 0.000 1.187 92 A CA 1.227 53.264 52.037 -0.000 0.000 0.614 92 A CB -0.166 18.834 19.000 0.000 0.000 0.826 92 A HN 0.119 nan 8.150 nan 0.000 0.442 93 L N 0.014 121.237 121.223 0.000 0.000 2.667 93 L HA 0.218 4.558 4.340 -0.000 0.000 0.232 93 L C -0.010 176.860 176.870 -0.001 0.000 1.138 93 L CA 0.111 54.952 54.840 0.001 0.000 0.921 93 L CB -0.770 41.292 42.059 0.004 0.000 1.180 93 L HN 0.420 nan 8.230 nan 0.000 0.487 94 N N 0.672 119.370 118.700 -0.004 0.000 2.708 94 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 94 N C 1.246 176.751 175.510 -0.009 0.000 1.097 94 N CA 1.044 54.089 53.050 -0.008 0.000 0.710 94 N CB -1.335 37.146 38.487 -0.010 0.000 1.032 94 N HN 0.526 nan 8.380 nan 0.000 0.551 95 G N -1.115 107.682 108.800 -0.005 0.000 2.176 95 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.253 95 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.253 95 G C 0.851 175.751 174.900 0.001 0.000 0.979 95 G CA 0.599 45.697 45.100 -0.004 0.000 0.641 95 G HN 0.463 nan 8.290 nan 0.000 0.530 96 L N 1.618 122.842 121.223 0.002 0.000 2.056 96 L HA 0.079 4.418 4.340 -0.000 0.000 0.207 96 L C 2.572 179.450 176.870 0.013 0.000 1.078 96 L CA 3.151 57.994 54.840 0.005 0.000 0.749 96 L CB -0.459 41.603 42.059 0.004 0.000 0.901 96 L HN 0.417 nan 8.230 nan 0.000 0.433 97 D N -1.356 119.053 120.400 0.016 0.000 2.097 97 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 97 D C 1.909 178.230 176.300 0.035 0.000 0.989 97 D CA 1.724 55.740 54.000 0.026 0.000 0.827 97 D CB -0.923 39.892 40.800 0.024 0.000 0.966 97 D HN 0.362 nan 8.370 nan 0.000 0.456 98 S N 0.454 116.170 115.700 0.027 0.000 2.359 98 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 98 S C 1.848 176.467 174.600 0.031 0.000 1.039 98 S CA 1.164 59.382 58.200 0.030 0.000 1.042 98 S CB -0.600 62.610 63.200 0.016 0.000 0.915 98 S HN 0.292 nan 8.310 nan 0.000 0.439 99 L N 1.860 123.094 121.223 0.020 0.000 1.994 99 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 99 L C 2.036 178.920 176.870 0.023 0.000 1.071 99 L CA 1.659 56.509 54.840 0.016 0.000 0.745 99 L CB -0.721 41.342 42.059 0.007 0.000 0.892 99 L HN 0.285 nan 8.230 nan 0.000 0.431 100 L N -1.155 120.084 121.223 0.026 0.000 2.093 100 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 100 L C 2.437 179.331 176.870 0.040 0.000 1.085 100 L CA 1.210 56.067 54.840 0.028 0.000 0.755 100 L CB -0.687 41.387 42.059 0.026 0.000 0.904 100 L HN 0.240 nan 8.230 nan 0.000 0.435 101 S N -0.134 115.602 115.700 0.061 0.000 2.419 101 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 101 S C 1.864 176.513 174.600 0.080 0.000 1.016 101 S CA 1.107 59.365 58.200 0.097 0.000 0.974 101 S CB -0.063 63.231 63.200 0.158 0.000 0.786 101 S HN 0.321 nan 8.310 nan 0.000 0.492 102 I N -0.621 119.983 120.570 0.057 0.000 2.729 102 I HA 0.049 4.219 4.170 -0.000 0.000 0.256 102 I C 2.166 178.299 176.117 0.025 0.000 1.115 102 I CA 0.425 61.751 61.300 0.043 0.000 1.446 102 I CB -0.185 37.836 38.000 0.035 0.000 1.176 102 I HN 0.121 nan 8.210 nan 0.000 0.446 103 V N 0.707 120.634 119.914 0.020 0.000 2.591 103 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 103 V C 1.593 177.693 176.094 0.010 0.000 1.053 103 V CA 1.350 63.657 62.300 0.013 0.000 1.068 103 V CB -0.286 31.543 31.823 0.009 0.000 0.689 103 V HN 0.384 nan 8.190 nan 0.000 0.462 104 Q N 0.483 120.290 119.800 0.011 0.000 2.292 104 Q HA 0.181 4.521 4.340 -0.000 0.000 0.247 104 Q C 0.140 176.142 176.000 0.002 0.000 0.911 104 Q CA 0.057 55.864 55.803 0.007 0.000 0.948 104 Q CB -0.152 28.592 28.738 0.009 0.000 1.093 104 Q HN 0.466 nan 8.270 nan 0.000 0.428 105 M N 2.227 121.827 119.600 0.001 0.000 2.248 105 M HA 0.176 4.656 4.480 -0.000 0.000 0.337 105 M C -1.647 174.651 176.300 -0.005 0.000 1.121 105 M CA -1.583 53.714 55.300 -0.004 0.000 1.155 105 M CB -0.333 32.266 32.600 -0.002 0.000 1.514 105 M HN 0.018 nan 8.290 nan 0.000 0.452 106 P HA 0.248 nan 4.420 nan 0.000 0.276 106 P C -0.060 177.236 177.300 -0.006 0.000 1.252 106 P CA -0.439 62.657 63.100 -0.007 0.000 0.802 106 P CB 0.253 31.948 31.700 -0.008 0.000 1.035 107 G N -0.829 107.968 108.800 -0.005 0.000 2.265 107 G HA2 0.314 4.274 3.960 -0.000 0.000 0.240 107 G HA3 0.314 4.274 3.960 -0.000 0.000 0.240 107 G C 0.946 175.842 174.900 -0.008 0.000 1.270 107 G CA 0.364 45.461 45.100 -0.006 0.000 0.901 107 G HN 0.914 nan 8.290 nan 0.000 0.507 108 G N 0.061 108.856 108.800 -0.009 0.000 2.339 108 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 108 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 108 G C 0.247 175.138 174.900 -0.015 0.000 1.015 108 G CA 0.223 45.316 45.100 -0.012 0.000 0.635 108 G HN 1.581 nan 8.290 nan 0.000 0.499 109 V N 3.610 123.516 119.914 -0.013 0.000 2.384 109 V HA 0.393 4.513 4.120 -0.000 0.000 0.257 109 V C -1.943 174.145 176.094 -0.010 0.000 0.969 109 V CA -1.051 61.240 62.300 -0.015 0.000 0.910 109 V CB 1.225 33.038 31.823 -0.018 0.000 1.150 109 V HN 0.334 nan 8.190 nan 0.000 0.481 110 P HA 0.245 nan 4.420 nan 0.000 0.269 110 P C -0.636 176.663 177.300 -0.001 0.000 1.209 110 P CA 0.153 63.251 63.100 -0.003 0.000 0.776 110 P CB 1.972 33.670 31.700 -0.003 0.000 0.876 111 V N 2.015 121.930 119.914 0.003 0.000 2.531 111 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 111 V C 0.294 176.392 176.094 0.007 0.000 1.034 111 V CA -0.974 61.331 62.300 0.007 0.000 0.865 111 V CB 1.713 33.542 31.823 0.011 0.000 0.995 111 V HN 0.712 nan 8.190 nan 0.000 0.424 112 A N 3.729 126.554 122.820 0.008 0.000 2.457 112 A HA 0.557 4.877 4.320 -0.000 0.000 0.298 112 A C 0.502 178.090 177.584 0.007 0.000 1.288 112 A CA 0.052 52.093 52.037 0.008 0.000 0.956 112 A CB -0.365 18.641 19.000 0.009 0.000 1.135 112 A HN 0.765 nan 8.150 nan 0.000 0.535 113 T N 2.624 117.181 114.554 0.005 0.000 2.837 113 T HA 0.530 4.879 4.350 -0.000 0.000 0.285 113 T C 0.530 175.229 174.700 -0.002 0.000 0.984 113 T CA -0.237 61.864 62.100 0.003 0.000 1.049 113 T CB 1.168 70.039 68.868 0.005 0.000 0.947 113 T HN 0.919 nan 8.240 nan 0.000 0.472 114 V N 0.057 119.968 119.914 -0.007 0.000 3.229 114 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 114 V C 0.426 176.508 176.094 -0.020 0.000 1.206 114 V CA -1.674 60.618 62.300 -0.014 0.000 1.051 114 V CB 0.770 32.582 31.823 -0.018 0.000 1.183 114 V HN 1.008 nan 8.190 nan 0.000 0.466 115 A N 0.366 123.169 122.820 -0.028 0.000 2.466 115 A HA 0.495 4.815 4.320 -0.000 0.000 0.238 115 A C 0.229 177.788 177.584 -0.042 0.000 1.074 115 A CA -0.303 51.714 52.037 -0.035 0.000 0.774 115 A CB -0.534 18.440 19.000 -0.043 0.000 1.015 115 A HN 0.805 nan 8.150 nan 0.000 0.498 116 I N 1.852 122.399 120.570 -0.039 0.000 2.752 116 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 116 I C 1.360 177.436 176.117 -0.068 0.000 1.197 116 I CA 1.824 63.099 61.300 -0.043 0.000 1.432 116 I CB -0.506 37.474 38.000 -0.034 0.000 1.359 116 I HN 1.190 nan 8.210 nan 0.000 0.571 117 G N 5.612 114.365 108.800 -0.077 0.000 2.542 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 117 G C 0.480 175.272 174.900 -0.180 0.000 1.286 117 G CA 0.120 45.150 45.100 -0.116 0.000 0.904 117 G HN 0.619 nan 8.290 nan 0.000 0.577 118 K N 0.360 120.587 120.400 -0.287 0.000 2.097 118 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 118 K C 3.071 179.423 176.600 -0.413 0.000 1.050 118 K CA 1.722 57.687 56.287 -0.536 0.000 0.938 118 K CB -0.327 31.604 32.500 -0.949 0.000 0.718 118 K HN 0.721 nan 8.250 nan 0.000 0.442 119 A N 1.278 123.940 122.820 -0.263 0.000 1.902 119 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 119 A C 2.415 179.934 177.584 -0.109 0.000 1.181 119 A CA 1.977 53.920 52.037 -0.157 0.000 0.623 119 A CB -1.288 17.645 19.000 -0.111 0.000 0.818 119 A HN 0.423 nan 8.150 nan 0.000 0.443 120 G N -0.947 107.792 108.800 -0.102 0.000 2.440 120 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 120 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 120 G C 1.948 176.811 174.900 -0.062 0.000 1.154 120 G CA 1.554 46.613 45.100 -0.069 0.000 0.767 120 G HN 0.565 nan 8.290 nan 0.000 0.552 121 S N -0.184 115.465 115.700 -0.083 0.000 2.356 121 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 121 S C 2.549 177.137 174.600 -0.021 0.000 1.032 121 S CA 2.201 60.370 58.200 -0.051 0.000 1.005 121 S CB -0.721 62.447 63.200 -0.054 0.000 0.867 121 S HN 0.386 nan 8.310 nan 0.000 0.449 122 T N 2.349 116.895 114.554 -0.013 0.000 2.653 122 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 122 T C 1.614 176.306 174.700 -0.013 0.000 1.035 122 T CA 1.983 64.091 62.100 0.014 0.000 1.154 122 T CB -0.759 68.118 68.868 0.015 0.000 0.862 122 T HN 0.590 nan 8.240 nan 0.000 0.441 123 N N 0.483 119.167 118.700 -0.026 0.000 2.309 123 N HA 0.036 4.776 4.740 -0.000 0.000 0.182 123 N C 2.157 177.656 175.510 -0.018 0.000 1.018 123 N CA 0.599 53.636 53.050 -0.022 0.000 0.876 123 N CB -0.129 38.343 38.487 -0.026 0.000 0.972 123 N HN 0.367 nan 8.380 nan 0.000 0.434 124 A N 0.991 123.799 122.820 -0.021 0.000 1.902 124 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 124 A C 2.333 179.905 177.584 -0.020 0.000 1.181 124 A CA 1.777 53.804 52.037 -0.017 0.000 0.623 124 A CB -1.196 17.793 19.000 -0.018 0.000 0.818 124 A HN 0.377 nan 8.150 nan 0.000 0.443 125 G N -0.117 108.663 108.800 -0.034 0.000 2.446 125 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 125 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 125 G C 1.567 176.452 174.900 -0.025 0.000 1.168 125 G CA 1.099 46.171 45.100 -0.047 0.000 0.771 125 G HN 0.431 nan 8.290 nan 0.000 0.551 126 L N -0.423 120.789 121.223 -0.019 0.000 2.046 126 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 126 L C 2.694 179.562 176.870 -0.003 0.000 1.077 126 L CA 0.483 55.315 54.840 -0.013 0.000 0.747 126 L CB -0.375 41.675 42.059 -0.015 0.000 0.896 126 L HN 0.233 nan 8.230 nan 0.000 0.432 127 L N 0.124 121.347 121.223 -0.000 0.000 2.056 127 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 127 L C 2.633 179.517 176.870 0.022 0.000 1.078 127 L CA 1.953 56.799 54.840 0.011 0.000 0.749 127 L CB -0.769 41.294 42.059 0.007 0.000 0.901 127 L HN 0.134 nan 8.230 nan 0.000 0.433 128 A N -0.268 122.563 122.820 0.018 0.000 1.883 128 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 128 A C 2.477 180.088 177.584 0.045 0.000 1.186 128 A CA 2.134 54.188 52.037 0.030 0.000 0.624 128 A CB -1.294 17.718 19.000 0.019 0.000 0.822 128 A HN 0.585 nan 8.150 nan 0.000 0.444 129 A N -0.826 122.013 122.820 0.033 0.000 1.908 129 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 129 A C 2.122 179.745 177.584 0.064 0.000 1.181 129 A CA 1.781 53.844 52.037 0.043 0.000 0.627 129 A CB -0.620 18.390 19.000 0.018 0.000 0.818 129 A HN 0.675 nan 8.150 nan 0.000 0.445 130 Q N -0.630 119.200 119.800 0.050 0.000 2.124 130 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 130 Q C 2.011 178.072 176.000 0.102 0.000 0.977 130 Q CA 1.455 57.300 55.803 0.070 0.000 0.850 130 Q CB -0.324 28.442 28.738 0.047 0.000 0.901 130 Q HN 0.754 nan 8.270 nan 0.000 0.429 131 I N 0.492 121.113 120.570 0.084 0.000 2.179 131 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 131 I C 2.106 178.301 176.117 0.129 0.000 1.088 131 I CA 1.144 62.497 61.300 0.089 0.000 1.357 131 I CB -0.225 37.813 38.000 0.064 0.000 1.051 131 I HN 0.206 nan 8.210 nan 0.000 0.409 132 L N 0.278 121.591 121.223 0.151 0.000 2.083 132 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 132 L C 2.589 179.642 176.870 0.306 0.000 1.083 132 L CA 1.505 56.495 54.840 0.249 0.000 0.752 132 L CB -1.098 41.088 42.059 0.213 0.000 0.899 132 L HN 0.332 nan 8.230 nan 0.000 0.433 133 G N -0.507 108.429 108.800 0.227 0.000 2.509 133 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 133 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 133 G C 1.718 176.746 174.900 0.215 0.000 1.124 133 G CA 0.839 46.085 45.100 0.243 0.000 0.776 133 G HN 0.513 nan 8.290 nan 0.000 0.547 134 S N -0.706 115.101 115.700 0.177 0.000 2.474 134 S HA 0.033 4.503 4.470 -0.000 0.000 0.235 134 S C 1.821 176.492 174.600 0.118 0.000 0.997 134 S CA 0.926 59.196 58.200 0.116 0.000 0.949 134 S CB -0.237 63.025 63.200 0.103 0.000 0.766 134 S HN 0.351 nan 8.310 nan 0.000 0.517 135 F N 1.669 121.595 119.950 -0.041 0.000 2.557 135 F HA 0.367 4.896 4.527 0.003 0.000 0.278 135 F C 0.723 176.400 175.800 -0.205 0.000 1.051 135 F CA -0.233 57.667 58.000 -0.166 0.000 1.357 135 F CB 0.303 39.134 39.000 -0.282 0.000 1.104 135 F HN 0.147 nan 8.300 nan 0.000 0.654 136 H N 2.459 121.567 119.070 0.064 0.000 2.820 136 H HA 0.128 4.683 4.556 -0.001 0.000 0.278 136 H C 0.341 175.659 175.328 -0.016 0.000 1.142 136 H CA -0.040 55.995 56.048 -0.021 0.000 1.346 136 H CB 0.666 30.498 29.762 0.117 0.000 1.438 136 H HN 0.276 nan 8.280 nan 0.000 0.473 137 D N 2.089 122.483 120.400 -0.009 0.000 2.182 137 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 137 D C 1.597 177.950 176.300 0.089 0.000 0.986 137 D CA 1.202 55.214 54.000 0.020 0.000 0.847 137 D CB 0.106 40.877 40.800 -0.049 0.000 0.942 137 D HN 0.677 nan 8.370 nan 0.000 0.467 138 D N 0.740 121.190 120.400 0.084 0.000 2.117 138 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 138 D C 2.237 178.583 176.300 0.077 0.000 0.987 138 D CA 0.598 54.639 54.000 0.069 0.000 0.829 138 D CB -0.833 39.997 40.800 0.050 0.000 0.961 138 D HN 0.283 nan 8.370 nan 0.000 0.460 139 I N 0.071 120.703 120.570 0.104 0.000 2.202 139 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 139 I C 2.640 178.807 176.117 0.084 0.000 1.091 139 I CA 1.196 62.547 61.300 0.085 0.000 1.368 139 I CB -0.446 37.617 38.000 0.104 0.000 1.058 139 I HN 0.059 nan 8.210 nan 0.000 0.410 140 H N 1.351 120.451 119.070 0.051 0.000 2.289 140 H HA -0.240 4.315 4.556 -0.002 0.000 0.296 140 H C 1.796 177.137 175.328 0.020 0.000 1.091 140 H CA 2.343 58.410 56.048 0.033 0.000 1.274 140 H CB -0.016 29.761 29.762 0.024 0.000 1.364 140 H HN 0.223 nan 8.280 nan 0.000 0.490 141 D N -0.220 120.265 120.400 0.141 0.000 2.178 141 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 141 D C 2.172 178.474 176.300 0.004 0.000 0.980 141 D CA 1.197 55.243 54.000 0.078 0.000 0.842 141 D CB -0.563 40.285 40.800 0.079 0.000 0.948 141 D HN 0.567 nan 8.370 nan 0.000 0.472 142 A N 0.352 123.173 122.820 0.001 0.000 1.930 142 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 142 A C 2.323 179.882 177.584 -0.041 0.000 1.175 142 A CA 0.740 52.771 52.037 -0.011 0.000 0.627 142 A CB -0.667 18.334 19.000 0.002 0.000 0.815 142 A HN 0.201 nan 8.150 nan 0.000 0.443 143 L N -0.634 120.540 121.223 -0.081 0.000 2.046 143 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 143 L C 2.680 179.475 176.870 -0.125 0.000 1.077 143 L CA 1.254 56.025 54.840 -0.116 0.000 0.747 143 L CB -0.492 41.458 42.059 -0.182 0.000 0.896 143 L HN 0.333 nan 8.230 nan 0.000 0.432 144 E N 0.209 120.315 120.200 -0.157 0.000 2.077 144 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 144 E C 2.347 178.919 176.600 -0.046 0.000 0.989 144 E CA 1.242 57.583 56.400 -0.099 0.000 0.800 144 E CB -0.260 29.403 29.700 -0.062 0.000 0.746 144 E HN 0.471 nan 8.360 nan 0.000 0.452 145 L N 0.285 121.488 121.223 -0.033 0.000 2.056 145 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 145 L C 2.838 179.697 176.870 -0.017 0.000 1.078 145 L CA 1.052 55.882 54.840 -0.016 0.000 0.749 145 L CB -0.308 41.746 42.059 -0.008 0.000 0.901 145 L HN 0.056 nan 8.230 nan 0.000 0.433 146 R N 0.316 120.802 120.500 -0.023 0.000 2.073 146 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 146 R C 2.487 178.775 176.300 -0.020 0.000 1.134 146 R CA 1.808 57.896 56.100 -0.019 0.000 0.952 146 R CB -0.187 30.100 30.300 -0.022 0.000 0.850 146 R HN 0.209 nan 8.270 nan 0.000 0.433 147 R N 0.560 121.043 120.500 -0.028 0.000 2.081 147 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 147 R C 2.180 178.470 176.300 -0.016 0.000 1.131 147 R CA 1.989 58.075 56.100 -0.025 0.000 0.960 147 R CB -0.238 30.041 30.300 -0.034 0.000 0.856 147 R HN 0.367 nan 8.270 nan 0.000 0.436 148 E N -0.134 120.057 120.200 -0.015 0.000 2.077 148 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 148 E C 1.752 178.348 176.600 -0.006 0.000 0.989 148 E CA 1.218 57.613 56.400 -0.009 0.000 0.800 148 E CB -0.120 29.576 29.700 -0.007 0.000 0.746 148 E HN 0.488 nan 8.360 nan 0.000 0.452 149 A N 1.048 123.864 122.820 -0.007 0.000 1.902 149 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 149 A C 2.157 179.738 177.584 -0.004 0.000 1.181 149 A CA 1.269 53.303 52.037 -0.005 0.000 0.623 149 A CB -0.572 18.425 19.000 -0.004 0.000 0.818 149 A HN 0.330 nan 8.150 nan 0.000 0.443 150 I N -0.590 119.976 120.570 -0.006 0.000 2.226 150 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 150 I C 2.636 178.750 176.117 -0.005 0.000 1.100 150 I CA 1.518 62.814 61.300 -0.005 0.000 1.374 150 I CB -0.286 37.710 38.000 -0.007 0.000 1.057 150 I HN 0.395 nan 8.210 nan 0.000 0.413 151 E N 1.776 121.973 120.200 -0.006 0.000 2.058 151 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 151 E C 2.112 178.710 176.600 -0.003 0.000 0.997 151 E CA 1.745 58.143 56.400 -0.004 0.000 0.801 151 E CB -0.106 29.592 29.700 -0.004 0.000 0.746 151 E HN 0.403 nan 8.360 nan 0.000 0.450 152 K N 0.329 120.727 120.400 -0.003 0.000 2.026 152 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 152 K C 2.036 178.635 176.600 -0.001 0.000 1.048 152 K CA 1.871 58.157 56.287 -0.002 0.000 0.929 152 K CB -0.279 32.220 32.500 -0.001 0.000 0.713 152 K HN -0.015 nan 8.250 nan 0.000 0.439 153 D N -0.055 120.344 120.400 -0.002 0.000 2.104 153 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 153 D C 1.781 178.080 176.300 -0.001 0.000 0.994 153 D CA 1.353 55.353 54.000 -0.001 0.000 0.830 153 D CB 0.031 40.830 40.800 -0.001 0.000 0.959 153 D HN 0.074 nan 8.370 nan 0.000 0.452 154 V N 0.233 120.146 119.914 -0.002 0.000 2.307 154 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 154 V C 2.665 178.758 176.094 -0.002 0.000 1.045 154 V CA 1.915 64.214 62.300 -0.002 0.000 1.024 154 V CB -0.588 31.233 31.823 -0.003 0.000 0.651 154 V HN 0.209 nan 8.190 nan 0.000 0.449 155 R N 0.346 120.845 120.500 -0.002 0.000 2.081 155 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 155 R C 1.989 178.288 176.300 -0.001 0.000 1.131 155 R CA 1.888 57.987 56.100 -0.002 0.000 0.960 155 R CB -0.126 30.173 30.300 -0.001 0.000 0.856 155 R HN 0.594 nan 8.270 nan 0.000 0.436 156 E N -0.272 119.928 120.200 -0.001 0.000 2.489 156 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 156 E C 0.481 177.080 176.600 -0.000 0.000 1.057 156 E CA 0.016 56.416 56.400 -0.001 0.000 0.866 156 E CB 0.629 30.329 29.700 -0.000 0.000 0.916 156 E HN 0.409 nan 8.360 nan 0.000 0.500 157 G N 0.632 109.431 108.800 -0.001 0.000 2.684 157 G HA2 0.216 4.176 3.960 -0.000 0.000 0.255 157 G HA3 0.216 4.176 3.960 -0.000 0.000 0.255 157 G C -0.252 174.648 174.900 -0.001 0.000 1.219 157 G CA -0.249 44.851 45.100 -0.001 0.000 0.901 157 G HN 0.072 nan 8.290 nan 0.000 0.548 158 S N 0.000 115.700 115.700 -0.001 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 158 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517