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 3i14_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTVIKNETGT ISISQLNKNV WVHTELXXXX XXXVPSNGLV LNTSKGLVLV DATA SEQUENCE DSSWDDKLTK ELIEMVEKKF QKRVTDVIIT HAHADRIGGI KTLKERGIKA DATA SEQUENCE HSTALTAELA KKNGYEEPLG DLQTVTNLKF GNMKVETFYP GKGHTEDNIV DATA SEQUENCE VWLPQYNILV GGCLVKSTSA KDLGNVADAY VNEWSTSIEN VLKRYRNINA DATA SEQUENCE VVPGHGEVGD KGLLLHTLDL LK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.547 176.600 -0.089 0.000 0.988 6 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 6 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 7 T N -0.068 114.413 114.554 -0.121 0.000 2.901 7 T HA 0.597 4.946 4.350 -0.001 0.000 0.301 7 T C -0.092 174.620 174.700 0.019 0.000 1.012 7 T CA -0.001 62.076 62.100 -0.037 0.000 1.135 7 T CB 0.443 69.321 68.868 0.017 0.000 0.936 7 T HN 1.041 nan 8.240 nan 0.000 0.539 8 V N 5.594 125.567 119.914 0.099 0.000 2.709 8 V HA 0.573 4.692 4.120 -0.001 0.000 0.308 8 V C -0.227 175.960 176.094 0.155 0.000 1.062 8 V CA -0.915 61.474 62.300 0.149 0.000 0.901 8 V CB 1.791 33.664 31.823 0.084 0.000 1.003 8 V HN 0.912 nan 8.190 nan 0.000 0.425 9 I N 3.657 124.334 120.570 0.179 0.000 2.499 9 I HA 0.651 4.820 4.170 -0.001 0.000 0.288 9 I C 0.052 176.207 176.117 0.063 0.000 1.048 9 I CA -0.592 60.765 61.300 0.095 0.000 1.062 9 I CB 1.893 39.923 38.000 0.049 0.000 1.238 9 I HN 0.711 nan 8.210 nan 0.000 0.426 10 K N 4.260 124.682 120.400 0.037 0.000 2.221 10 K HA 0.565 4.884 4.320 -0.001 0.000 0.243 10 K C -0.364 176.240 176.600 0.006 0.000 0.968 10 K CA -0.757 55.548 56.287 0.031 0.000 0.846 10 K CB 1.072 33.594 32.500 0.036 0.000 1.141 10 K HN 0.863 nan 8.250 nan 0.000 0.434 11 N N -0.406 118.299 118.700 0.008 0.000 2.328 11 N HA 0.315 5.054 4.740 -0.001 0.000 0.277 11 N C 1.369 176.879 175.510 0.001 0.000 1.286 11 N CA 0.100 53.147 53.050 -0.005 0.000 0.949 11 N CB 0.355 38.842 38.487 -0.001 0.000 1.136 11 N HN 0.662 nan 8.380 nan 0.000 0.550 12 E N -0.435 119.764 120.200 -0.003 0.000 2.005 12 E HA -0.092 4.257 4.350 -0.001 0.000 0.198 12 E C 1.464 178.067 176.600 0.005 0.000 1.010 12 E CA 1.955 58.354 56.400 -0.001 0.000 0.825 12 E CB -2.005 27.692 29.700 -0.004 0.000 0.769 12 E HN 0.961 nan 8.360 nan 0.000 0.456 13 T N -0.503 114.055 114.554 0.007 0.000 2.724 13 T HA 0.435 4.784 4.350 -0.001 0.000 0.324 13 T C 1.329 176.040 174.700 0.018 0.000 1.071 13 T CA 0.315 62.421 62.100 0.010 0.000 1.061 13 T CB 0.128 69.002 68.868 0.010 0.000 0.990 13 T HN 0.656 nan 8.240 nan 0.000 0.543 14 G N -0.068 108.745 108.800 0.022 0.000 3.327 14 G HA2 0.243 4.202 3.960 -0.001 0.000 0.240 14 G HA3 0.243 4.202 3.960 -0.001 0.000 0.240 14 G C 1.404 176.332 174.900 0.046 0.000 1.222 14 G CA 0.910 46.031 45.100 0.034 0.000 0.871 14 G HN 0.796 nan 8.290 nan 0.000 0.525 15 T N 0.548 115.127 114.554 0.042 0.000 2.867 15 T HA -0.002 4.347 4.350 -0.001 0.000 0.268 15 T C 0.767 175.520 174.700 0.087 0.000 1.057 15 T CA 1.011 63.143 62.100 0.054 0.000 1.136 15 T CB -0.249 68.641 68.868 0.038 0.000 0.874 15 T HN 0.377 nan 8.240 nan 0.000 0.466 16 I N -0.040 120.575 120.570 0.075 0.000 2.534 16 I HA 0.669 4.839 4.170 -0.001 0.000 0.288 16 I C -1.054 175.112 176.117 0.082 0.000 1.077 16 I CA -0.811 60.544 61.300 0.092 0.000 1.051 16 I CB 2.239 40.284 38.000 0.076 0.000 1.234 16 I HN -0.144 nan 8.210 nan 0.000 0.425 17 S N 7.534 123.300 115.700 0.110 0.000 2.538 17 S HA 0.826 5.295 4.470 -0.001 0.000 0.288 17 S C -0.783 173.909 174.600 0.154 0.000 1.108 17 S CA -0.743 57.524 58.200 0.112 0.000 0.971 17 S CB 0.955 64.218 63.200 0.104 0.000 1.041 17 S HN 0.811 nan 8.310 nan 0.000 0.483 18 I N 1.454 122.131 120.570 0.178 0.000 2.433 18 I HA 0.759 4.928 4.170 -0.001 0.000 0.292 18 I C -0.678 175.685 176.117 0.411 0.000 1.001 18 I CA -0.455 61.022 61.300 0.294 0.000 1.119 18 I CB 2.166 40.317 38.000 0.251 0.000 1.289 18 I HN 0.386 nan 8.210 nan 0.000 0.438 19 S N 4.913 120.840 115.700 0.378 0.000 2.519 19 S HA 0.299 4.768 4.470 -0.001 0.000 0.309 19 S C -0.571 174.019 174.600 -0.016 0.000 1.100 19 S CA -0.517 57.793 58.200 0.183 0.000 1.059 19 S CB 1.601 64.843 63.200 0.069 0.000 1.008 19 S HN 0.760 nan 8.310 nan 0.000 0.478 20 Q N 3.553 123.042 119.800 -0.518 0.000 2.307 20 Q HA 0.271 4.611 4.340 -0.001 0.000 0.261 20 Q C 0.392 176.042 176.000 -0.583 0.000 1.051 20 Q CA -0.096 55.004 55.803 -1.171 0.000 0.911 20 Q CB 0.303 28.022 28.738 -1.699 0.000 1.227 20 Q HN 0.733 nan 8.270 nan 0.000 0.418 21 L N 3.324 124.268 121.223 -0.466 0.000 2.270 21 L HA 0.130 4.469 4.340 -0.001 0.000 0.210 21 L C 0.836 177.506 176.870 -0.333 0.000 1.104 21 L CA 0.448 55.099 54.840 -0.315 0.000 0.804 21 L CB 0.105 42.014 42.059 -0.250 0.000 0.937 21 L HN 0.680 nan 8.230 nan 0.000 0.450 22 N N -1.303 117.137 118.700 -0.434 0.000 2.859 22 N HA 0.010 4.749 4.740 -0.001 0.000 0.250 22 N C 0.109 175.426 175.510 -0.321 0.000 1.341 22 N CA -0.389 52.437 53.050 -0.372 0.000 0.881 22 N CB 1.551 39.726 38.487 -0.520 0.000 1.516 22 N HN -0.229 nan 8.380 nan 0.000 0.503 23 K N 1.093 121.395 120.400 -0.164 0.000 2.107 23 K HA -0.146 4.173 4.320 -0.001 0.000 0.211 23 K C 0.501 177.113 176.600 0.020 0.000 1.049 23 K CA 1.958 58.219 56.287 -0.044 0.000 0.927 23 K CB -0.047 32.468 32.500 0.025 0.000 0.714 23 K HN 0.552 nan 8.250 nan 0.000 0.452 24 N N -0.957 117.706 118.700 -0.061 0.000 2.143 24 N HA 0.085 4.824 4.740 -0.001 0.000 0.222 24 N C -1.398 174.087 175.510 -0.041 0.000 1.264 24 N CA -0.384 52.668 53.050 0.003 0.000 0.897 24 N CB 1.791 40.297 38.487 0.031 0.000 1.092 24 N HN -0.157 nan 8.380 nan 0.000 0.516 25 V N 1.367 121.168 119.914 -0.189 0.000 2.448 25 V HA 0.447 4.566 4.120 -0.001 0.000 0.295 25 V C -1.181 174.846 176.094 -0.112 0.000 1.025 25 V CA -0.598 61.602 62.300 -0.166 0.000 0.859 25 V CB 0.836 32.414 31.823 -0.408 0.000 0.988 25 V HN 0.133 nan 8.190 nan 0.000 0.431 26 W N 2.565 123.791 121.300 -0.122 0.000 2.844 26 W HA 0.725 5.391 4.660 0.011 0.000 0.340 26 W C -0.617 175.882 176.519 -0.033 0.000 1.093 26 W CA -0.917 56.406 57.345 -0.037 0.000 1.212 26 W CB 1.751 31.250 29.460 0.065 0.000 1.422 26 W HN 0.280 nan 8.180 nan 0.000 0.515 27 V N 2.773 122.798 119.914 0.185 0.000 2.407 27 V HA 0.212 4.332 4.120 -0.001 0.000 0.278 27 V C -0.093 176.098 176.094 0.163 0.000 1.037 27 V CA -0.787 61.562 62.300 0.081 0.000 0.900 27 V CB 0.119 31.945 31.823 0.005 0.000 0.983 27 V HN 0.575 nan 8.190 nan 0.000 0.459 28 H N 1.506 120.629 119.070 0.088 0.000 2.473 28 H HA 0.769 5.328 4.556 0.004 0.000 0.327 28 H C -0.515 174.839 175.328 0.044 0.000 1.105 28 H CA -0.567 55.525 56.048 0.072 0.000 1.280 28 H CB 1.327 31.116 29.762 0.046 0.000 1.450 28 H HN 0.497 nan 8.280 nan 0.000 0.492 29 T N 3.841 118.506 114.554 0.186 0.000 2.879 29 T HA 0.353 4.703 4.350 -0.001 0.000 0.290 29 T C -0.820 174.008 174.700 0.213 0.000 0.993 29 T CA -0.879 61.306 62.100 0.141 0.000 0.975 29 T CB 1.303 70.235 68.868 0.106 0.000 0.981 29 T HN 0.704 nan 8.240 nan 0.000 0.439 30 E N 1.948 122.312 120.200 0.275 0.000 2.238 30 E HA 0.674 5.023 4.350 -0.001 0.000 0.267 30 E C -0.484 176.410 176.600 0.489 0.000 0.887 30 E CA -0.712 55.897 56.400 0.348 0.000 0.769 30 E CB 1.642 31.578 29.700 0.393 0.000 1.187 30 E HN 0.422 nan 8.360 nan 0.000 0.416 40 P HA 0.600 nan 4.420 nan 0.000 0.282 40 P C -0.525 177.142 177.300 0.610 0.000 1.249 40 P CA -0.200 63.177 63.100 0.461 0.000 0.806 40 P CB 1.877 33.734 31.700 0.262 0.000 0.984 41 S N 2.189 118.135 115.700 0.409 0.000 2.526 41 S HA 0.507 4.976 4.470 -0.001 0.000 0.293 41 S C -0.734 173.757 174.600 -0.182 0.000 1.092 41 S CA -0.722 57.394 58.200 -0.140 0.000 0.980 41 S CB 0.357 63.107 63.200 -0.750 0.000 1.048 41 S HN 0.306 nan 8.310 nan 0.000 0.483 42 N N 1.610 120.111 118.700 -0.332 0.000 2.384 42 N HA 0.751 5.490 4.740 -0.001 0.000 0.301 42 N C 0.031 175.255 175.510 -0.477 0.000 1.133 42 N CA -0.430 52.428 53.050 -0.320 0.000 0.853 42 N CB 1.784 40.134 38.487 -0.227 0.000 1.241 42 N HN 0.809 nan 8.380 nan 0.000 0.502 43 G N -0.335 107.970 108.800 -0.824 0.000 2.870 43 G HA2 0.664 4.623 3.960 -0.001 0.000 0.299 43 G HA3 0.664 4.623 3.960 -0.001 0.000 0.299 43 G C -1.488 173.066 174.900 -0.576 0.000 1.324 43 G CA -0.508 44.135 45.100 -0.762 0.000 0.808 43 G HN 0.325 nan 8.290 nan 0.000 0.535 44 L N -0.106 120.998 121.223 -0.199 0.000 2.333 44 L HA 0.659 4.998 4.340 -0.001 0.000 0.269 44 L C -0.632 176.341 176.870 0.172 0.000 1.010 44 L CA -1.168 53.672 54.840 -0.001 0.000 0.818 44 L CB 2.309 44.355 42.059 -0.023 0.000 1.306 44 L HN 0.206 nan 8.230 nan 0.000 0.430 45 V N 3.589 123.603 119.914 0.166 0.000 2.384 45 V HA 0.390 4.509 4.120 -0.001 0.000 0.287 45 V C -0.094 175.984 176.094 -0.027 0.000 1.020 45 V CA -0.455 61.878 62.300 0.056 0.000 0.850 45 V CB 1.582 33.423 31.823 0.029 0.000 0.987 45 V HN 0.465 nan 8.190 nan 0.000 0.436 46 L N 4.275 125.432 121.223 -0.110 0.000 2.265 46 L HA 0.497 4.836 4.340 -0.001 0.000 0.289 46 L C 0.133 176.876 176.870 -0.212 0.000 1.033 46 L CA -0.404 54.362 54.840 -0.123 0.000 0.814 46 L CB 1.103 43.102 42.059 -0.100 0.000 1.203 46 L HN 0.548 nan 8.230 nan 0.000 0.423 47 N N 2.782 121.336 118.700 -0.242 0.000 2.439 47 N HA 0.154 4.894 4.740 -0.001 0.000 0.243 47 N C -0.294 175.137 175.510 -0.130 0.000 1.088 47 N CA -0.141 52.709 53.050 -0.333 0.000 0.940 47 N CB 0.778 38.973 38.487 -0.487 0.000 1.180 47 N HN 0.703 nan 8.380 nan 0.000 0.505 48 T N -0.403 114.096 114.554 -0.093 0.000 2.949 48 T HA 0.301 4.650 4.350 -0.001 0.000 0.287 48 T C 1.354 176.058 174.700 0.007 0.000 1.034 48 T CA -0.289 61.806 62.100 -0.007 0.000 1.018 48 T CB 0.869 69.765 68.868 0.047 0.000 1.135 48 T HN 0.304 nan 8.240 nan 0.000 0.532 49 S N 0.329 116.050 115.700 0.034 0.000 2.474 49 S HA 0.006 4.475 4.470 -0.001 0.000 0.235 49 S C 1.202 175.824 174.600 0.036 0.000 0.997 49 S CA 0.269 58.489 58.200 0.033 0.000 0.949 49 S CB -0.349 62.873 63.200 0.036 0.000 0.766 49 S HN 0.658 nan 8.310 nan 0.000 0.517 50 K N 1.166 121.595 120.400 0.048 0.000 2.387 50 K HA 0.457 4.776 4.320 -0.001 0.000 0.203 50 K C 0.818 177.443 176.600 0.043 0.000 1.030 50 K CA 0.525 56.846 56.287 0.055 0.000 1.099 50 K CB 0.662 33.215 32.500 0.089 0.000 0.863 50 K HN 0.524 nan 8.250 nan 0.000 0.529 51 G N 0.555 109.363 108.800 0.014 0.000 2.361 51 G HA2 0.004 3.963 3.960 -0.001 0.000 0.331 51 G HA3 0.004 3.963 3.960 -0.001 0.000 0.331 51 G C -1.673 173.183 174.900 -0.072 0.000 1.324 51 G CA -1.119 43.971 45.100 -0.017 0.000 0.984 51 G HN -0.002 nan 8.290 nan 0.000 0.586 52 L N 0.002 121.166 121.223 -0.099 0.000 2.312 52 L HA 0.657 4.996 4.340 -0.001 0.000 0.281 52 L C 0.160 176.917 176.870 -0.188 0.000 1.070 52 L CA -1.020 53.724 54.840 -0.160 0.000 0.805 52 L CB 1.520 43.494 42.059 -0.141 0.000 1.174 52 L HN 0.382 nan 8.230 nan 0.000 0.434 53 V N 4.656 124.420 119.914 -0.249 0.000 2.495 53 V HA 0.440 4.559 4.120 -0.001 0.000 0.298 53 V C -0.000 175.973 176.094 -0.202 0.000 1.031 53 V CA -0.519 61.583 62.300 -0.331 0.000 0.871 53 V CB 2.009 33.437 31.823 -0.660 0.000 0.988 53 V HN 0.506 nan 8.190 nan 0.000 0.432 54 L N 4.624 125.765 121.223 -0.136 0.000 2.309 54 L HA 0.602 4.941 4.340 -0.001 0.000 0.282 54 L C -0.477 176.386 176.870 -0.011 0.000 1.036 54 L CA -0.909 53.908 54.840 -0.038 0.000 0.806 54 L CB 1.939 43.983 42.059 -0.025 0.000 1.220 54 L HN 0.335 nan 8.230 nan 0.000 0.429 55 V N 2.574 122.507 119.914 0.032 0.000 2.334 55 V HA 0.243 4.362 4.120 -0.001 0.000 0.267 55 V C -0.487 175.640 176.094 0.054 0.000 1.040 55 V CA -0.404 61.910 62.300 0.024 0.000 0.866 55 V CB 0.421 32.243 31.823 -0.001 0.000 1.019 55 V HN 0.811 nan 8.190 nan 0.000 0.468 56 D N 2.766 123.190 120.400 0.040 0.000 10.820 56 D HA -0.140 4.499 4.640 -0.001 0.000 0.345 56 D C 0.436 176.804 176.300 0.114 0.000 3.128 56 D CA 1.053 55.071 54.000 0.029 0.000 2.682 56 D CB 0.020 40.788 40.800 -0.052 0.000 1.197 56 D HN 0.726 nan 8.370 nan 0.000 0.939 57 S N 0.201 115.913 115.700 0.020 0.000 3.574 57 S HA 0.706 5.175 4.470 -0.001 0.000 0.212 57 S C 0.471 175.071 174.600 0.001 0.000 1.056 57 S CA -0.030 58.158 58.200 -0.019 0.000 1.501 57 S CB 1.445 64.615 63.200 -0.049 0.000 0.931 57 S HN 0.568 nan 8.310 nan 0.000 0.630 58 S N -1.552 114.129 115.700 -0.032 0.000 2.810 58 S HA 0.446 4.915 4.470 -0.001 0.000 0.315 58 S C 0.132 174.729 174.600 -0.004 0.000 1.138 58 S CA -0.774 57.410 58.200 -0.026 0.000 0.889 58 S CB -0.004 63.240 63.200 0.072 0.000 1.236 58 S HN 0.653 nan 8.310 nan 0.000 0.548 59 W N 1.872 123.197 121.300 0.041 0.000 2.321 59 W HA -0.059 4.600 4.660 -0.002 0.000 0.306 59 W C 0.851 177.389 176.519 0.032 0.000 1.217 59 W CA 1.519 58.888 57.345 0.040 0.000 1.257 59 W CB -0.238 29.254 29.460 0.053 0.000 1.145 59 W HN 0.756 nan 8.180 nan 0.000 0.509 60 D N -3.913 116.635 120.400 0.248 0.000 2.759 60 D HA 0.046 4.685 4.640 -0.001 0.000 0.321 60 D C 0.414 176.782 176.300 0.113 0.000 1.267 60 D CA -0.534 53.566 54.000 0.167 0.000 0.933 60 D CB 0.092 40.986 40.800 0.156 0.000 1.431 60 D HN -0.288 nan 8.370 nan 0.000 0.504 61 D N -0.650 119.805 120.400 0.092 0.000 2.117 61 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 61 D C 2.025 178.355 176.300 0.050 0.000 0.982 61 D CA 2.370 56.408 54.000 0.063 0.000 0.828 61 D CB -0.127 40.706 40.800 0.055 0.000 0.967 61 D HN 0.575 nan 8.370 nan 0.000 0.464 62 K N 1.305 121.738 120.400 0.054 0.000 2.020 62 K HA -0.138 4.182 4.320 -0.001 0.000 0.212 62 K C 2.349 178.976 176.600 0.045 0.000 1.050 62 K CA 1.146 57.458 56.287 0.042 0.000 0.929 62 K CB -1.288 31.234 32.500 0.037 0.000 0.714 62 K HN 0.153 nan 8.250 nan 0.000 0.443 63 L N 0.646 121.913 121.223 0.074 0.000 2.109 63 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 63 L C 2.938 179.837 176.870 0.048 0.000 1.086 63 L CA 1.614 56.506 54.840 0.086 0.000 0.760 63 L CB -0.418 41.744 42.059 0.173 0.000 0.910 63 L HN 0.416 nan 8.230 nan 0.000 0.437 64 T N -0.334 114.244 114.554 0.040 0.000 2.708 64 T HA -0.199 4.150 4.350 -0.001 0.000 0.266 64 T C 1.910 176.597 174.700 -0.021 0.000 1.037 64 T CA 1.313 63.409 62.100 -0.006 0.000 1.146 64 T CB -0.079 68.789 68.868 -0.000 0.000 0.865 64 T HN 0.266 nan 8.240 nan 0.000 0.435 65 K N 0.797 121.195 120.400 -0.004 0.000 2.032 65 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 65 K C 2.433 179.022 176.600 -0.018 0.000 1.048 65 K CA 1.367 57.648 56.287 -0.010 0.000 0.927 65 K CB -0.149 32.350 32.500 -0.001 0.000 0.712 65 K HN 0.413 nan 8.250 nan 0.000 0.441 66 E N 0.779 120.974 120.200 -0.009 0.000 2.110 66 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 66 E C 2.010 178.591 176.600 -0.032 0.000 0.988 66 E CA 0.703 57.095 56.400 -0.014 0.000 0.804 66 E CB 0.048 29.750 29.700 0.003 0.000 0.745 66 E HN 0.100 nan 8.360 nan 0.000 0.458 67 L N 0.944 122.140 121.223 -0.046 0.000 1.994 67 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 67 L C 2.055 178.866 176.870 -0.097 0.000 1.071 67 L CA 1.614 56.398 54.840 -0.093 0.000 0.745 67 L CB -0.403 41.555 42.059 -0.168 0.000 0.892 67 L HN 0.186 nan 8.230 nan 0.000 0.431 68 I N -0.422 120.098 120.570 -0.084 0.000 2.163 68 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 68 I C 2.415 178.501 176.117 -0.052 0.000 1.085 68 I CA 1.680 62.939 61.300 -0.069 0.000 1.347 68 I CB -0.350 37.617 38.000 -0.054 0.000 1.044 68 I HN 0.356 nan 8.210 nan 0.000 0.408 69 E N 0.307 120.480 120.200 -0.046 0.000 2.110 69 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 69 E C 2.185 178.752 176.600 -0.056 0.000 0.988 69 E CA 1.338 57.713 56.400 -0.042 0.000 0.804 69 E CB -0.160 29.520 29.700 -0.033 0.000 0.745 69 E HN 0.452 nan 8.360 nan 0.000 0.458 70 M N 1.031 120.592 119.600 -0.065 0.000 2.080 70 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 70 M C 2.356 178.581 176.300 -0.126 0.000 1.068 70 M CA 1.769 57.014 55.300 -0.092 0.000 1.109 70 M CB -0.026 32.524 32.600 -0.083 0.000 1.342 70 M HN 0.176 nan 8.290 nan 0.000 0.405 71 V N -2.193 117.671 119.914 -0.084 0.000 2.488 71 V HA -0.114 4.005 4.120 -0.001 0.000 0.246 71 V C 1.710 177.825 176.094 0.035 0.000 1.046 71 V CA 1.726 64.017 62.300 -0.016 0.000 1.053 71 V CB -1.207 30.668 31.823 0.088 0.000 0.679 71 V HN 0.521 nan 8.190 nan 0.000 0.458 72 E N 0.882 121.080 120.200 -0.004 0.000 2.077 72 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 72 E C 2.226 178.810 176.600 -0.026 0.000 0.989 72 E CA 1.669 58.071 56.400 0.003 0.000 0.800 72 E CB -0.190 29.503 29.700 -0.013 0.000 0.746 72 E HN 0.690 nan 8.360 nan 0.000 0.452 73 K N 1.457 121.817 120.400 -0.067 0.000 2.025 73 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 73 K C 2.217 178.731 176.600 -0.143 0.000 1.049 73 K CA 1.263 57.498 56.287 -0.087 0.000 0.933 73 K CB 0.050 32.498 32.500 -0.087 0.000 0.714 73 K HN -0.110 nan 8.250 nan 0.000 0.438 74 K N -0.266 119.979 120.400 -0.258 0.000 2.001 74 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 74 K C 1.693 178.029 176.600 -0.440 0.000 1.048 74 K CA 1.496 57.511 56.287 -0.453 0.000 0.932 74 K CB -0.100 31.918 32.500 -0.804 0.000 0.715 74 K HN 0.077 nan 8.250 nan 0.000 0.437 75 F N 1.507 121.366 119.950 -0.151 0.000 2.780 75 F HA 0.115 4.634 4.527 -0.014 0.000 0.299 75 F C 0.391 176.147 175.800 -0.073 0.000 1.146 75 F CA 0.289 58.214 58.000 -0.125 0.000 1.428 75 F CB 0.079 38.981 39.000 -0.164 0.000 1.115 75 F HN 0.102 nan 8.300 nan 0.000 0.583 76 Q N 1.213 121.050 119.800 0.061 0.000 2.451 76 Q HA -0.238 4.101 4.340 -0.001 0.000 0.305 76 Q C -0.280 175.748 176.000 0.046 0.000 1.345 76 Q CA 1.033 56.857 55.803 0.035 0.000 0.854 76 Q CB -1.738 27.013 28.738 0.022 0.000 1.162 76 Q HN 0.698 nan 8.270 nan 0.000 0.440 77 K N -1.808 118.623 120.400 0.052 0.000 2.579 77 K HA 0.701 5.020 4.320 -0.001 0.000 0.284 77 K C -0.622 175.989 176.600 0.017 0.000 0.990 77 K CA -1.231 55.074 56.287 0.031 0.000 0.880 77 K CB 1.408 33.923 32.500 0.026 0.000 1.488 77 K HN -0.177 nan 8.250 nan 0.000 0.425 78 R N 0.625 121.127 120.500 0.004 0.000 2.500 78 R HA 0.353 4.692 4.340 -0.001 0.000 0.275 78 R C -0.303 175.984 176.300 -0.021 0.000 1.051 78 R CA -1.056 55.041 56.100 -0.006 0.000 1.088 78 R CB 0.771 31.069 30.300 -0.003 0.000 1.063 78 R HN 0.462 nan 8.270 nan 0.000 0.511 79 V N 2.304 122.200 119.914 -0.030 0.000 2.470 79 V HA 0.055 4.175 4.120 -0.001 0.000 0.276 79 V C 1.493 177.564 176.094 -0.039 0.000 1.040 79 V CA 0.482 62.751 62.300 -0.051 0.000 1.008 79 V CB 0.897 32.685 31.823 -0.058 0.000 0.990 79 V HN 1.002 nan 8.190 nan 0.000 0.477 80 T N 0.198 114.724 114.554 -0.046 0.000 3.000 80 T HA 0.256 4.605 4.350 -0.001 0.000 0.248 80 T C 0.132 174.832 174.700 0.000 0.000 1.034 80 T CA -0.010 62.084 62.100 -0.010 0.000 1.060 80 T CB 0.314 69.196 68.868 0.023 0.000 0.983 80 T HN 0.604 nan 8.240 nan 0.000 0.482 81 D N -0.212 120.160 120.400 -0.047 0.000 2.753 81 D HA 0.656 5.295 4.640 -0.001 0.000 0.224 81 D C -1.642 174.634 176.300 -0.040 0.000 1.213 81 D CA -0.520 53.484 54.000 0.007 0.000 0.833 81 D CB 2.835 43.654 40.800 0.032 0.000 1.607 81 D HN 0.092 nan 8.370 nan 0.000 0.463 82 V N 1.589 121.534 119.914 0.051 0.000 2.789 82 V HA 0.505 4.624 4.120 -0.001 0.000 0.311 82 V C -0.544 175.634 176.094 0.140 0.000 1.073 82 V CA -0.739 61.582 62.300 0.036 0.000 0.921 82 V CB 1.938 33.759 31.823 -0.003 0.000 1.009 82 V HN 0.490 nan 8.190 nan 0.000 0.426 83 I N 4.687 125.314 120.570 0.095 0.000 2.339 83 I HA 0.452 4.621 4.170 -0.001 0.000 0.290 83 I C -0.507 175.648 176.117 0.064 0.000 0.994 83 I CA -0.279 61.094 61.300 0.121 0.000 1.191 83 I CB 1.454 39.511 38.000 0.094 0.000 1.343 83 I HN 0.430 nan 8.210 nan 0.000 0.458 84 I N 5.755 126.358 120.570 0.055 0.000 2.315 84 I HA 0.104 4.273 4.170 -0.001 0.000 0.291 84 I C 1.389 177.517 176.117 0.018 0.000 1.006 84 I CA -0.043 61.259 61.300 0.004 0.000 1.265 84 I CB 1.592 39.579 38.000 -0.022 0.000 1.387 84 I HN 0.666 nan 8.210 nan 0.000 0.475 85 T N 1.762 116.323 114.554 0.011 0.000 3.065 85 T HA 0.100 4.449 4.350 -0.001 0.000 0.252 85 T C 0.412 175.213 174.700 0.169 0.000 1.099 85 T CA 0.413 62.562 62.100 0.082 0.000 1.063 85 T CB -0.139 68.784 68.868 0.093 0.000 0.948 85 T HN 0.731 nan 8.240 nan 0.000 0.506 86 H N -2.336 116.712 119.070 -0.037 0.000 2.917 86 H HA 0.607 5.163 4.556 -0.000 0.000 0.299 86 H C 0.004 175.286 175.328 -0.076 0.000 1.418 86 H CA -0.420 55.588 56.048 -0.066 0.000 1.138 86 H CB 1.140 30.848 29.762 -0.091 0.000 1.830 86 H HN -0.014 nan 8.280 nan 0.000 0.514 87 A N 0.138 122.930 122.820 -0.047 0.000 2.251 87 A HA 0.074 4.393 4.320 -0.001 0.000 0.209 87 A C 0.476 178.004 177.584 -0.094 0.000 1.187 87 A CA -0.167 51.810 52.037 -0.101 0.000 0.823 87 A CB -1.169 17.813 19.000 -0.031 0.000 0.846 87 A HN 0.668 nan 8.150 nan 0.000 0.486 88 H N -1.469 117.516 119.070 -0.140 0.000 3.016 88 H HA 0.137 4.691 4.556 -0.002 0.000 0.345 88 H C 1.779 176.984 175.328 -0.206 0.000 1.066 88 H CA -0.163 55.836 56.048 -0.082 0.000 1.390 88 H CB 0.842 30.639 29.762 0.058 0.000 1.344 88 H HN 0.361 nan 8.280 nan 0.000 0.605 89 A N 2.972 125.801 122.820 0.015 0.000 1.927 89 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 89 A C 1.712 179.263 177.584 -0.055 0.000 1.185 89 A CA 2.192 54.187 52.037 -0.070 0.000 0.639 89 A CB -0.213 18.866 19.000 0.132 0.000 0.820 89 A HN 0.766 nan 8.150 nan 0.000 0.451 90 D N -1.658 118.753 120.400 0.019 0.000 2.355 90 D HA 0.013 4.652 4.640 -0.001 0.000 0.218 90 D C 1.879 178.068 176.300 -0.185 0.000 1.004 90 D CA 0.363 54.377 54.000 0.024 0.000 0.880 90 D CB 0.017 40.880 40.800 0.105 0.000 0.911 90 D HN 0.293 nan 8.370 nan 0.000 0.528 91 R N -0.063 120.295 120.500 -0.237 0.000 2.191 91 R HA 0.162 4.501 4.340 -0.001 0.000 0.196 91 R C 1.836 177.995 176.300 -0.235 0.000 0.991 91 R CA -0.096 55.829 56.100 -0.293 0.000 1.075 91 R CB -0.447 29.582 30.300 -0.452 0.000 1.040 91 R HN 0.120 nan 8.270 nan 0.000 0.526 92 I N 1.112 121.507 120.570 -0.292 0.000 3.251 92 I HA 0.051 4.221 4.170 -0.001 0.000 0.277 92 I C 1.704 177.659 176.117 -0.270 0.000 1.268 92 I CA 0.556 61.662 61.300 -0.323 0.000 1.449 92 I CB -0.235 37.434 38.000 -0.552 0.000 1.083 92 I HN 0.159 nan 8.210 nan 0.000 0.464 93 G N -0.015 108.675 108.800 -0.184 0.000 2.470 93 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.220 93 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.220 93 G C 1.524 176.463 174.900 0.065 0.000 1.121 93 G CA 0.507 45.597 45.100 -0.016 0.000 0.766 93 G HN 0.516 nan 8.290 nan 0.000 0.553 94 G N 0.190 109.002 108.800 0.020 0.000 3.233 94 G HA2 0.195 4.154 3.960 -0.001 0.000 0.227 94 G HA3 0.195 4.154 3.960 -0.001 0.000 0.227 94 G C 1.301 176.216 174.900 0.024 0.000 1.175 94 G CA 0.044 45.162 45.100 0.031 0.000 0.781 94 G HN 0.304 nan 8.290 nan 0.000 0.542 95 I N 0.858 121.447 120.570 0.030 0.000 2.264 95 I HA -0.102 4.067 4.170 -0.001 0.000 0.248 95 I C 2.525 178.667 176.117 0.041 0.000 1.111 95 I CA 1.551 62.868 61.300 0.028 0.000 1.382 95 I CB -0.020 38.005 38.000 0.041 0.000 1.060 95 I HN 0.197 nan 8.210 nan 0.000 0.418 96 K N -0.512 119.928 120.400 0.065 0.000 2.032 96 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 96 K C 1.975 178.590 176.600 0.026 0.000 1.048 96 K CA 2.147 58.463 56.287 0.048 0.000 0.927 96 K CB -0.328 32.204 32.500 0.054 0.000 0.712 96 K HN 0.366 nan 8.250 nan 0.000 0.441 97 T N 2.045 116.614 114.554 0.024 0.000 2.708 97 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 97 T C 1.803 176.503 174.700 -0.000 0.000 1.037 97 T CA 1.522 63.629 62.100 0.011 0.000 1.146 97 T CB -0.166 68.707 68.868 0.009 0.000 0.865 97 T HN 0.170 nan 8.240 nan 0.000 0.435 98 L N 0.547 121.768 121.223 -0.004 0.000 2.012 98 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 98 L C 2.808 179.669 176.870 -0.015 0.000 1.073 98 L CA 1.340 56.170 54.840 -0.016 0.000 0.748 98 L CB -0.599 41.446 42.059 -0.023 0.000 0.891 98 L HN 0.155 nan 8.230 nan 0.000 0.431 99 K N 0.579 120.974 120.400 -0.008 0.000 2.057 99 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 99 K C 1.922 178.519 176.600 -0.005 0.000 1.049 99 K CA 1.756 58.038 56.287 -0.008 0.000 0.931 99 K CB -0.261 32.239 32.500 -0.000 0.000 0.714 99 K HN 0.579 nan 8.250 nan 0.000 0.440 100 E N 0.823 121.023 120.200 -0.001 0.000 2.208 100 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 100 E C 1.584 178.182 176.600 -0.003 0.000 0.988 100 E CA 0.746 57.145 56.400 -0.001 0.000 0.828 100 E CB -0.092 29.609 29.700 0.003 0.000 0.763 100 E HN 0.186 nan 8.360 nan 0.000 0.478 101 R N 0.106 120.602 120.500 -0.006 0.000 2.310 101 R HA 0.110 4.449 4.340 -0.001 0.000 0.202 101 R C 0.841 177.136 176.300 -0.009 0.000 0.933 101 R CA 0.462 56.557 56.100 -0.008 0.000 1.054 101 R CB 0.416 30.709 30.300 -0.011 0.000 0.985 101 R HN 0.376 nan 8.270 nan 0.000 0.489 102 G N 1.842 110.636 108.800 -0.010 0.000 2.176 102 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 102 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 102 G C 0.049 174.940 174.900 -0.014 0.000 1.024 102 G CA -0.158 44.936 45.100 -0.011 0.000 0.755 102 G HN 0.249 nan 8.290 nan 0.000 0.507 103 I N 0.512 121.069 120.570 -0.022 0.000 2.325 103 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 103 I C 0.800 176.886 176.117 -0.051 0.000 1.019 103 I CA -0.540 60.743 61.300 -0.028 0.000 1.302 103 I CB 1.033 39.015 38.000 -0.031 0.000 1.401 103 I HN -0.015 nan 8.210 nan 0.000 0.485 104 K N 5.547 125.909 120.400 -0.063 0.000 2.379 104 K HA 0.405 4.724 4.320 -0.001 0.000 0.284 104 K C -0.092 176.357 176.600 -0.253 0.000 1.044 104 K CA -0.215 55.969 56.287 -0.171 0.000 0.974 104 K CB 0.782 33.172 32.500 -0.183 0.000 0.962 104 K HN 0.694 nan 8.250 nan 0.000 0.474 105 A N 5.082 127.746 122.820 -0.259 0.000 2.394 105 A HA 0.213 4.532 4.320 -0.001 0.000 0.333 105 A C -0.786 176.682 177.584 -0.193 0.000 1.397 105 A CA -0.798 51.142 52.037 -0.163 0.000 0.884 105 A CB 0.115 19.069 19.000 -0.077 0.000 1.147 105 A HN 0.671 nan 8.150 nan 0.000 0.505 106 H N 1.534 120.625 119.070 0.034 0.000 2.525 106 H HA 0.600 5.152 4.556 -0.007 0.000 0.339 106 H C 0.376 175.723 175.328 0.031 0.000 1.109 106 H CA 0.795 56.871 56.048 0.047 0.000 1.352 106 H CB 1.597 31.411 29.762 0.087 0.000 1.461 106 H HN 0.812 nan 8.280 nan 0.000 0.533 107 S N 0.584 116.369 115.700 0.143 0.000 2.611 107 S HA 0.238 4.707 4.470 -0.001 0.000 0.268 107 S C -0.169 174.461 174.600 0.050 0.000 1.156 107 S CA -0.898 57.348 58.200 0.075 0.000 0.817 107 S CB 1.147 64.363 63.200 0.027 0.000 1.122 107 S HN 0.686 nan 8.310 nan 0.000 0.466 108 T N -0.795 113.765 114.554 0.009 0.000 2.766 108 T HA 0.608 4.957 4.350 -0.001 0.000 0.295 108 T C 1.706 176.378 174.700 -0.046 0.000 1.024 108 T CA -0.159 61.920 62.100 -0.036 0.000 1.018 108 T CB 0.326 69.122 68.868 -0.120 0.000 1.002 108 T HN 1.476 nan 8.240 nan 0.000 0.532 109 A N 0.844 123.629 122.820 -0.059 0.000 1.902 109 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 109 A C 2.173 179.715 177.584 -0.069 0.000 1.181 109 A CA 1.596 53.602 52.037 -0.052 0.000 0.623 109 A CB -1.039 17.930 19.000 -0.052 0.000 0.818 109 A HN 0.833 nan 8.150 nan 0.000 0.443 110 L N -0.291 120.861 121.223 -0.118 0.000 2.046 110 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 110 L C 2.462 179.281 176.870 -0.085 0.000 1.077 110 L CA 2.799 57.564 54.840 -0.125 0.000 0.747 110 L CB -1.078 40.852 42.059 -0.216 0.000 0.896 110 L HN 0.363 nan 8.230 nan 0.000 0.432 111 T N -0.195 114.311 114.554 -0.081 0.000 2.746 111 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 111 T C 1.888 176.574 174.700 -0.024 0.000 1.039 111 T CA 1.331 63.405 62.100 -0.044 0.000 1.142 111 T CB -0.479 68.370 68.868 -0.031 0.000 0.866 111 T HN 0.536 nan 8.240 nan 0.000 0.444 112 A N 2.078 124.885 122.820 -0.021 0.000 1.902 112 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 112 A C 2.253 179.841 177.584 0.006 0.000 1.181 112 A CA 1.793 53.828 52.037 -0.003 0.000 0.623 112 A CB -0.492 18.506 19.000 -0.004 0.000 0.818 112 A HN 0.766 nan 8.150 nan 0.000 0.443 113 E N 0.060 120.257 120.200 -0.005 0.000 2.158 113 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 113 E C 1.907 178.519 176.600 0.020 0.000 0.982 113 E CA 0.919 57.323 56.400 0.006 0.000 0.823 113 E CB -0.514 29.182 29.700 -0.006 0.000 0.766 113 E HN 0.559 nan 8.360 nan 0.000 0.468 114 L N 1.252 122.483 121.223 0.014 0.000 2.042 114 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 114 L C 2.877 179.792 176.870 0.075 0.000 1.076 114 L CA 1.297 56.158 54.840 0.036 0.000 0.749 114 L CB -0.635 41.436 42.059 0.019 0.000 0.893 114 L HN 0.257 nan 8.230 nan 0.000 0.432 115 A N 0.220 123.080 122.820 0.067 0.000 1.883 115 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 115 A C 2.413 180.104 177.584 0.179 0.000 1.186 115 A CA 2.284 54.398 52.037 0.128 0.000 0.624 115 A CB -0.536 18.507 19.000 0.072 0.000 0.822 115 A HN 0.372 nan 8.150 nan 0.000 0.444 116 K N -0.220 120.240 120.400 0.101 0.000 2.026 116 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 116 K C 2.192 178.831 176.600 0.065 0.000 1.048 116 K CA 1.836 58.167 56.287 0.073 0.000 0.929 116 K CB -0.222 32.303 32.500 0.041 0.000 0.713 116 K HN 0.425 nan 8.250 nan 0.000 0.439 117 K N 0.673 121.111 120.400 0.064 0.000 2.063 117 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 117 K C 0.977 177.616 176.600 0.066 0.000 1.048 117 K CA 2.088 58.408 56.287 0.054 0.000 0.928 117 K CB -0.071 32.461 32.500 0.052 0.000 0.713 117 K HN 0.290 nan 8.250 nan 0.000 0.442 118 N N -0.891 117.879 118.700 0.116 0.000 2.383 118 N HA 0.073 4.813 4.740 -0.001 0.000 0.192 118 N C 0.275 175.807 175.510 0.036 0.000 1.141 118 N CA 0.356 53.492 53.050 0.143 0.000 0.851 118 N CB 0.813 39.458 38.487 0.264 0.000 0.976 118 N HN 0.416 nan 8.380 nan 0.000 0.465 119 G N -0.042 108.751 108.800 -0.011 0.000 2.143 119 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.249 119 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.249 119 G C -0.383 174.359 174.900 -0.264 0.000 0.981 119 G CA -0.181 44.834 45.100 -0.142 0.000 0.665 119 G HN 0.325 nan 8.290 nan 0.000 0.528 120 Y N 0.735 121.045 120.300 0.017 0.000 2.335 120 Y HA 0.526 5.074 4.550 -0.003 0.000 0.323 120 Y C 1.183 177.088 175.900 0.008 0.000 1.224 120 Y CA -0.654 57.455 58.100 0.014 0.000 1.241 120 Y CB 0.654 39.124 38.460 0.017 0.000 1.235 120 Y HN 0.230 nan 8.280 nan 0.000 0.492 121 E N 1.193 121.492 120.200 0.165 0.000 2.418 121 E HA 0.017 4.366 4.350 -0.001 0.000 0.261 121 E C -0.852 175.804 176.600 0.092 0.000 1.070 121 E CA -0.079 56.377 56.400 0.093 0.000 0.931 121 E CB 0.432 30.173 29.700 0.068 0.000 0.954 121 E HN 0.522 nan 8.360 nan 0.000 0.439 122 E N 3.096 123.327 120.200 0.051 0.000 2.227 122 E HA 0.184 4.533 4.350 -0.001 0.000 0.282 122 E C -2.075 174.532 176.600 0.011 0.000 1.015 122 E CA -1.977 54.444 56.400 0.035 0.000 0.823 122 E CB 1.029 30.743 29.700 0.023 0.000 1.081 122 E HN 0.294 nan 8.360 nan 0.000 0.396 123 P HA 0.041 nan 4.420 nan 0.000 0.286 123 P C 0.543 177.832 177.300 -0.018 0.000 1.293 123 P CA -0.193 62.896 63.100 -0.018 0.000 0.770 123 P CB 0.883 32.573 31.700 -0.016 0.000 1.206 124 L N -1.368 119.836 121.223 -0.032 0.000 2.217 124 L HA 0.062 4.401 4.340 -0.001 0.000 0.211 124 L C 1.697 178.570 176.870 0.005 0.000 1.107 124 L CA 1.247 56.073 54.840 -0.024 0.000 0.783 124 L CB -1.188 40.841 42.059 -0.051 0.000 0.919 124 L HN 0.715 nan 8.230 nan 0.000 0.442 125 G N 0.813 109.622 108.800 0.015 0.000 2.198 125 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 125 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 125 G C 0.465 175.381 174.900 0.027 0.000 1.025 125 G CA 0.656 45.764 45.100 0.013 0.000 0.769 125 G HN 0.588 nan 8.290 nan 0.000 0.507 126 D N -0.703 119.734 120.400 0.062 0.000 2.346 126 D HA 0.064 4.704 4.640 -0.001 0.000 0.206 126 D C 1.381 177.727 176.300 0.077 0.000 1.001 126 D CA 0.027 54.075 54.000 0.080 0.000 0.871 126 D CB -0.054 40.830 40.800 0.140 0.000 0.943 126 D HN 0.505 nan 8.370 nan 0.000 0.518 127 L N 1.315 122.585 121.223 0.078 0.000 2.349 127 L HA 0.186 4.526 4.340 -0.001 0.000 0.275 127 L C 0.927 177.822 176.870 0.041 0.000 1.115 127 L CA -0.500 54.382 54.840 0.070 0.000 0.820 127 L CB 0.972 43.082 42.059 0.085 0.000 1.135 127 L HN -0.116 nan 8.230 nan 0.000 0.445 128 Q N 1.167 120.998 119.800 0.052 0.000 2.514 128 Q HA 0.302 4.641 4.340 -0.001 0.000 0.169 128 Q C 1.197 177.243 176.000 0.077 0.000 1.027 128 Q CA -0.437 55.392 55.803 0.044 0.000 0.988 128 Q CB 0.180 28.946 28.738 0.047 0.000 2.123 128 Q HN 0.582 nan 8.270 nan 0.000 0.480 129 T N -0.050 114.565 114.554 0.103 0.000 2.708 129 T HA 0.006 4.355 4.350 -0.001 0.000 0.266 129 T C 0.590 175.459 174.700 0.282 0.000 1.037 129 T CA 0.896 63.108 62.100 0.187 0.000 1.146 129 T CB 0.092 69.073 68.868 0.188 0.000 0.865 129 T HN 0.175 nan 8.240 nan 0.000 0.435 130 V N 1.800 121.847 119.914 0.221 0.000 2.443 130 V HA 0.439 4.558 4.120 -0.001 0.000 0.293 130 V C -0.509 175.664 176.094 0.133 0.000 1.021 130 V CA -0.686 61.744 62.300 0.216 0.000 0.848 130 V CB 1.867 33.770 31.823 0.132 0.000 0.998 130 V HN 0.183 nan 8.190 nan 0.000 0.424 131 T N 4.526 119.160 114.554 0.133 0.000 2.848 131 T HA 0.444 4.793 4.350 -0.001 0.000 0.285 131 T C -0.469 174.274 174.700 0.072 0.000 0.995 131 T CA -0.616 61.532 62.100 0.082 0.000 0.970 131 T CB 1.130 70.039 68.868 0.069 0.000 0.976 131 T HN 0.542 nan 8.240 nan 0.000 0.441 132 N N 3.414 122.133 118.700 0.032 0.000 2.417 132 N HA 0.487 5.227 4.740 -0.001 0.000 0.274 132 N C -1.017 174.454 175.510 -0.065 0.000 0.987 132 N CA -0.359 52.697 53.050 0.011 0.000 0.912 132 N CB 1.664 40.161 38.487 0.017 0.000 1.177 132 N HN 0.460 nan 8.380 nan 0.000 0.490 133 L N 1.374 122.528 121.223 -0.115 0.000 2.330 133 L HA 0.557 4.896 4.340 -0.001 0.000 0.271 133 L C 0.094 176.739 176.870 -0.376 0.000 1.013 133 L CA -0.748 53.896 54.840 -0.327 0.000 0.816 133 L CB 2.026 43.836 42.059 -0.416 0.000 1.287 133 L HN 0.239 nan 8.230 nan 0.000 0.435 134 K N 1.727 121.792 120.400 -0.558 0.000 2.471 134 K HA 0.557 4.876 4.320 -0.001 0.000 0.252 134 K C -1.829 174.450 176.600 -0.534 0.000 0.938 134 K CA -0.413 55.643 56.287 -0.384 0.000 0.796 134 K CB 1.331 33.715 32.500 -0.194 0.000 1.161 134 K HN 0.298 nan 8.250 nan 0.000 0.425 135 F N 3.549 123.491 119.950 -0.013 0.000 2.430 135 F HA 0.367 4.895 4.527 0.001 0.000 0.362 135 F C 1.017 176.815 175.800 -0.004 0.000 1.103 135 F CA 0.031 58.027 58.000 -0.007 0.000 1.045 135 F CB 1.497 40.491 39.000 -0.009 0.000 1.276 135 F HN 0.906 nan 8.300 nan 0.000 0.444 136 G N 3.074 111.945 108.800 0.118 0.000 2.596 136 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.304 136 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.304 136 G C 1.038 175.964 174.900 0.043 0.000 1.189 136 G CA 0.616 45.758 45.100 0.071 0.000 0.986 136 G HN 0.603 nan 8.290 nan 0.000 0.548 137 N N 0.310 119.037 118.700 0.046 0.000 2.299 137 N HA 0.125 4.864 4.740 -0.001 0.000 0.187 137 N C 1.044 176.572 175.510 0.031 0.000 1.099 137 N CA 0.294 53.358 53.050 0.024 0.000 0.867 137 N CB -0.042 38.454 38.487 0.015 0.000 0.974 137 N HN 0.500 nan 8.380 nan 0.000 0.477 138 M N 2.186 121.834 119.600 0.081 0.000 2.146 138 M HA 0.164 4.644 4.480 -0.001 0.000 0.352 138 M C -0.879 175.482 176.300 0.100 0.000 1.343 138 M CA 0.116 55.483 55.300 0.112 0.000 1.115 138 M CB 0.494 33.194 32.600 0.167 0.000 1.657 138 M HN -0.224 nan 8.290 nan 0.000 0.471 139 K N 3.932 124.356 120.400 0.040 0.000 2.156 139 K HA 0.682 5.001 4.320 -0.001 0.000 0.271 139 K C -1.350 175.281 176.600 0.052 0.000 0.995 139 K CA -0.754 55.540 56.287 0.013 0.000 0.890 139 K CB 1.513 33.995 32.500 -0.029 0.000 1.073 139 K HN 0.538 nan 8.250 nan 0.000 0.454 140 V N 2.293 122.253 119.914 0.077 0.000 2.638 140 V HA 0.257 4.376 4.120 -0.001 0.000 0.306 140 V C -0.770 175.398 176.094 0.123 0.000 1.052 140 V CA -0.841 61.534 62.300 0.124 0.000 0.885 140 V CB 1.787 33.756 31.823 0.243 0.000 0.999 140 V HN 0.791 nan 8.190 nan 0.000 0.424 141 E N 2.585 122.895 120.200 0.183 0.000 2.187 141 E HA 0.651 5.000 4.350 -0.001 0.000 0.268 141 E C -0.540 176.213 176.600 0.255 0.000 0.896 141 E CA -0.474 56.063 56.400 0.229 0.000 0.766 141 E CB 1.874 31.777 29.700 0.339 0.000 1.142 141 E HN 0.839 nan 8.360 nan 0.000 0.408 142 T N 1.282 115.972 114.554 0.227 0.000 2.859 142 T HA 0.578 4.927 4.350 -0.001 0.000 0.281 142 T C -0.782 174.131 174.700 0.356 0.000 1.005 142 T CA -0.719 61.532 62.100 0.253 0.000 1.025 142 T CB 0.864 69.840 68.868 0.179 0.000 0.977 142 T HN 0.332 nan 8.240 nan 0.000 0.458 143 F N 3.439 123.494 119.950 0.174 0.000 2.557 143 F HA 0.507 5.032 4.527 -0.003 0.000 0.316 143 F C -1.823 174.071 175.800 0.157 0.000 1.141 143 F CA -2.312 55.782 58.000 0.157 0.000 0.922 143 F CB 1.592 40.699 39.000 0.178 0.000 1.194 143 F HN 0.784 nan 8.300 nan 0.000 0.443 144 Y N 9.495 129.593 120.300 -0.337 0.000 2.425 144 Y HA 0.462 5.011 4.550 -0.002 0.000 0.347 144 Y C -1.936 173.384 175.900 -0.966 0.000 0.976 144 Y CA -2.702 55.113 58.100 -0.474 0.000 1.190 144 Y CB 1.103 39.423 38.460 -0.233 0.000 1.136 144 Y HN 0.440 nan 8.280 nan 0.000 0.517 145 P HA 0.273 nan 4.420 nan 0.000 0.261 145 P C 0.144 176.895 177.300 -0.916 0.000 1.268 145 P CA 1.036 63.401 63.100 -1.226 0.000 0.833 145 P CB 0.666 31.936 31.700 -0.717 0.000 1.231 146 G N 0.437 108.377 108.800 -1.434 0.000 2.408 146 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.682 146 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.682 146 G C -1.299 173.202 174.900 -0.665 0.000 1.303 146 G CA -1.013 43.507 45.100 -0.966 0.000 0.966 146 G HN 0.100 nan 8.290 nan 0.000 0.560 147 K N 0.081 120.269 120.400 -0.353 0.000 2.295 147 K HA 0.557 4.876 4.320 -0.001 0.000 0.270 147 K C 1.052 177.498 176.600 -0.257 0.000 1.011 147 K CA 0.429 56.531 56.287 -0.309 0.000 0.953 147 K CB 1.314 33.504 32.500 -0.516 0.000 0.956 147 K HN 1.199 nan 8.250 nan 0.000 0.477 148 G N 0.328 108.921 108.800 -0.345 0.000 3.431 148 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.152 148 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.152 148 G C 0.632 174.859 174.900 -1.122 0.000 1.206 148 G CA -0.070 44.599 45.100 -0.718 0.000 1.462 148 G HN 0.743 nan 8.290 nan 0.000 0.729 149 H N 1.397 119.418 119.070 -1.749 0.000 2.387 149 H HA 0.122 4.677 4.556 -0.002 0.000 0.299 149 H C 1.263 176.269 175.328 -0.536 0.000 1.099 149 H CA 2.723 58.016 56.048 -1.258 0.000 1.315 149 H CB -0.072 29.177 29.762 -0.854 0.000 1.380 149 H HN 0.608 nan 8.280 nan 0.000 0.513 150 T N -2.971 111.221 114.554 -0.604 0.000 2.838 150 T HA 0.156 4.505 4.350 -0.001 0.000 0.292 150 T C 0.925 175.523 174.700 -0.169 0.000 1.113 150 T CA -0.345 61.530 62.100 -0.375 0.000 1.008 150 T CB 1.624 70.194 68.868 -0.497 0.000 1.259 150 T HN 0.472 nan 8.240 nan 0.000 0.520 151 E N 0.611 120.777 120.200 -0.058 0.000 2.268 151 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 151 E C 0.665 177.214 176.600 -0.086 0.000 0.995 151 E CA 1.529 57.799 56.400 -0.216 0.000 0.836 151 E CB -0.238 29.346 29.700 -0.192 0.000 0.763 151 E HN 0.782 nan 8.360 nan 0.000 0.491 152 D N 1.346 121.706 120.400 -0.066 0.000 2.441 152 D HA -0.084 4.555 4.640 -0.001 0.000 0.210 152 D C 0.065 176.408 176.300 0.071 0.000 1.102 152 D CA -0.416 53.557 54.000 -0.046 0.000 0.840 152 D CB -0.842 39.906 40.800 -0.088 0.000 0.990 152 D HN 0.298 nan 8.370 nan 0.000 0.505 153 N N 1.830 120.538 118.700 0.014 0.000 2.357 153 N HA 0.041 4.780 4.740 -0.001 0.000 0.257 153 N C 0.480 176.040 175.510 0.084 0.000 1.250 153 N CA -0.048 52.993 53.050 -0.015 0.000 0.862 153 N CB 0.810 39.175 38.487 -0.202 0.000 1.066 153 N HN 0.299 nan 8.380 nan 0.000 0.468 154 I N -1.590 119.037 120.570 0.094 0.000 2.910 154 I HA 0.660 4.829 4.170 -0.001 0.000 0.310 154 I C -0.021 176.144 176.117 0.079 0.000 1.043 154 I CA -1.371 59.987 61.300 0.097 0.000 1.053 154 I CB 1.812 39.894 38.000 0.137 0.000 1.242 154 I HN 0.413 nan 8.210 nan 0.000 0.452 155 V N 1.938 121.921 119.914 0.115 0.000 2.994 155 V HA 0.809 4.929 4.120 -0.001 0.000 0.318 155 V C -0.474 175.745 176.094 0.208 0.000 1.085 155 V CA -0.667 61.729 62.300 0.160 0.000 0.998 155 V CB 1.684 33.628 31.823 0.202 0.000 1.063 155 V HN 0.665 nan 8.190 nan 0.000 0.447 156 V N 2.335 122.354 119.914 0.176 0.000 2.656 156 V HA 0.510 4.629 4.120 -0.001 0.000 0.307 156 V C -0.973 175.237 176.094 0.193 0.000 1.051 156 V CA -0.363 62.045 62.300 0.180 0.000 0.893 156 V CB 1.888 33.781 31.823 0.116 0.000 0.999 156 V HN 1.078 nan 8.190 nan 0.000 0.426 157 W N 6.082 127.341 121.300 -0.068 0.000 2.702 157 W HA 0.656 5.315 4.660 -0.000 0.000 0.331 157 W C -1.942 174.536 176.519 -0.068 0.000 1.049 157 W CA -0.960 56.261 57.345 -0.206 0.000 1.230 157 W CB 1.924 31.108 29.460 -0.460 0.000 1.408 157 W HN 0.444 nan 8.180 nan 0.000 0.492 158 L N 8.711 129.595 121.223 -0.565 0.000 2.335 158 L HA 0.244 4.583 4.340 -0.001 0.000 0.268 158 L C -1.227 175.132 176.870 -0.850 0.000 1.037 158 L CA -1.681 52.893 54.840 -0.443 0.000 0.895 158 L CB 1.305 43.283 42.059 -0.135 0.000 1.266 158 L HN 0.238 nan 8.230 nan 0.000 0.439 159 P HA -0.154 nan 4.420 nan 0.000 0.222 159 P C 0.911 177.988 177.300 -0.372 0.000 1.147 159 P CA 1.057 63.856 63.100 -0.501 0.000 0.790 159 P CB 0.437 32.120 31.700 -0.028 0.000 0.780 160 Q N -1.838 117.700 119.800 -0.437 0.000 2.436 160 Q HA -0.068 4.271 4.340 -0.001 0.000 0.209 160 Q C 0.763 176.288 176.000 -0.793 0.000 0.965 160 Q CA 1.019 56.457 55.803 -0.609 0.000 0.910 160 Q CB -0.192 28.083 28.738 -0.771 0.000 0.980 160 Q HN 0.426 nan 8.270 nan 0.000 0.491 161 Y N -1.854 118.276 120.300 -0.284 0.000 2.476 161 Y HA 0.215 4.763 4.550 -0.003 0.000 0.261 161 Y C -0.090 175.616 175.900 -0.323 0.000 1.077 161 Y CA -0.813 57.133 58.100 -0.257 0.000 1.240 161 Y CB 0.498 38.816 38.460 -0.237 0.000 1.317 161 Y HN -0.073 nan 8.280 nan 0.000 0.540 162 N N 1.252 119.680 118.700 -0.453 0.000 2.714 162 N HA -0.205 4.534 4.740 -0.001 0.000 0.252 162 N C -1.024 174.191 175.510 -0.492 0.000 1.014 162 N CA 0.793 53.440 53.050 -0.673 0.000 0.735 162 N CB -1.459 36.999 38.487 -0.049 0.000 0.924 162 N HN 0.391 nan 8.380 nan 0.000 0.540 163 I N 0.335 120.549 120.570 -0.593 0.000 2.354 163 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 163 I C 0.121 176.134 176.117 -0.174 0.000 0.989 163 I CA -0.974 60.175 61.300 -0.250 0.000 1.188 163 I CB 1.379 39.276 38.000 -0.172 0.000 1.342 163 I HN 0.004 nan 8.210 nan 0.000 0.457 164 L N 8.229 129.505 121.223 0.090 0.000 2.296 164 L HA 0.478 4.817 4.340 -0.001 0.000 0.286 164 L C -0.623 176.299 176.870 0.085 0.000 1.023 164 L CA -0.367 54.589 54.840 0.192 0.000 0.812 164 L CB 1.618 43.828 42.059 0.252 0.000 1.223 164 L HN 0.287 nan 8.230 nan 0.000 0.421 165 V N 6.246 126.203 119.914 0.072 0.000 2.353 165 V HA 0.324 4.443 4.120 -0.001 0.000 0.264 165 V C 1.218 177.350 176.094 0.062 0.000 1.049 165 V CA 0.294 62.617 62.300 0.038 0.000 0.896 165 V CB 0.484 32.317 31.823 0.018 0.000 1.025 165 V HN 0.986 nan 8.190 nan 0.000 0.475 166 G N 3.086 111.920 108.800 0.057 0.000 2.464 166 G HA2 0.371 4.330 3.960 -0.001 0.000 0.217 166 G HA3 0.371 4.330 3.960 -0.001 0.000 0.217 166 G C 0.969 175.894 174.900 0.043 0.000 1.138 166 G CA 0.769 45.912 45.100 0.071 0.000 0.793 166 G HN 1.271 nan 8.290 nan 0.000 0.539 167 G N -0.807 107.996 108.800 0.006 0.000 2.564 167 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.273 167 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.273 167 G C 0.983 175.864 174.900 -0.033 0.000 1.242 167 G CA 0.335 45.424 45.100 -0.019 0.000 0.951 167 G HN 0.684 nan 8.290 nan 0.000 0.564 168 C N 0.026 119.276 119.300 -0.082 0.000 2.626 168 C HA 0.282 4.741 4.460 -0.001 0.000 0.266 168 C C 2.811 177.681 174.990 -0.200 0.000 1.317 168 C CA 0.833 59.710 59.018 -0.236 0.000 1.716 168 C CB -1.263 26.145 27.740 -0.552 0.000 1.819 168 C HN 0.629 nan 8.230 nan 0.000 0.578 169 L N 1.072 122.245 121.223 -0.083 0.000 2.191 169 L HA 0.019 4.358 4.340 -0.001 0.000 0.212 169 L C 0.700 177.798 176.870 0.381 0.000 1.103 169 L CA 1.872 56.757 54.840 0.075 0.000 0.769 169 L CB -0.020 42.031 42.059 -0.015 0.000 0.908 169 L HN 0.157 nan 8.230 nan 0.000 0.438 170 V N 1.334 121.379 119.914 0.218 0.000 2.409 170 V HA 0.360 4.479 4.120 -0.001 0.000 0.291 170 V C -0.202 175.996 176.094 0.174 0.000 1.020 170 V CA -1.082 61.338 62.300 0.199 0.000 0.848 170 V CB 1.405 33.313 31.823 0.142 0.000 0.990 170 V HN -0.034 nan 8.190 nan 0.000 0.430 171 K N 2.629 123.127 120.400 0.164 0.000 2.118 171 K HA 0.482 4.802 4.320 -0.001 0.000 0.267 171 K C 0.461 177.199 176.600 0.230 0.000 0.991 171 K CA -0.194 56.193 56.287 0.166 0.000 0.916 171 K CB 1.714 34.252 32.500 0.064 0.000 1.041 171 K HN 0.829 nan 8.250 nan 0.000 0.455 172 S N 0.320 116.143 115.700 0.205 0.000 2.614 172 S HA 0.073 4.542 4.470 -0.001 0.000 0.265 172 S C 1.098 175.790 174.600 0.152 0.000 1.303 172 S CA -0.216 58.080 58.200 0.160 0.000 1.000 172 S CB 0.665 63.934 63.200 0.116 0.000 0.935 172 S HN 0.496 nan 8.310 nan 0.000 0.551 173 T N 2.065 116.599 114.554 -0.034 0.000 2.699 173 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 173 T C 2.109 176.727 174.700 -0.137 0.000 1.036 173 T CA 2.076 64.007 62.100 -0.281 0.000 1.147 173 T CB -0.903 67.854 68.868 -0.185 0.000 0.862 173 T HN 0.924 nan 8.240 nan 0.000 0.446 174 S N 1.407 117.105 115.700 -0.003 0.000 2.453 174 S HA 0.278 4.747 4.470 -0.001 0.000 0.231 174 S C 1.139 175.792 174.600 0.089 0.000 1.005 174 S CA 0.224 58.444 58.200 0.034 0.000 0.949 174 S CB -0.345 62.881 63.200 0.043 0.000 0.774 174 S HN 0.555 nan 8.310 nan 0.000 0.510 175 A N 1.767 124.683 122.820 0.159 0.000 2.451 175 A HA 0.473 4.793 4.320 -0.001 0.000 0.266 175 A C 0.861 178.575 177.584 0.216 0.000 1.119 175 A CA -0.565 51.575 52.037 0.171 0.000 0.786 175 A CB 0.282 19.380 19.000 0.164 0.000 1.061 175 A HN 0.200 nan 8.150 nan 0.000 0.503 176 K N 1.493 121.963 120.400 0.116 0.000 2.358 176 K HA 0.163 4.483 4.320 -0.001 0.000 0.200 176 K C -0.564 176.053 176.600 0.029 0.000 1.030 176 K CA 0.549 56.893 56.287 0.096 0.000 1.097 176 K CB 0.140 32.681 32.500 0.068 0.000 0.862 176 K HN 0.969 nan 8.250 nan 0.000 0.534 177 D N -2.626 117.779 120.400 0.008 0.000 2.677 177 D HA 0.163 4.802 4.640 -0.001 0.000 0.298 177 D C 0.525 176.804 176.300 -0.034 0.000 1.250 177 D CA -0.788 53.195 54.000 -0.029 0.000 0.888 177 D CB 0.327 41.124 40.800 -0.004 0.000 1.397 177 D HN -0.202 nan 8.370 nan 0.000 0.461 178 L N 0.137 121.336 121.223 -0.039 0.000 2.552 178 L HA 0.364 4.703 4.340 -0.001 0.000 0.227 178 L C 1.553 178.519 176.870 0.160 0.000 1.146 178 L CA 0.775 55.615 54.840 -0.000 0.000 0.858 178 L CB -1.149 40.872 42.059 -0.064 0.000 0.969 178 L HN 0.839 nan 8.230 nan 0.000 0.451 179 G N 0.721 109.589 108.800 0.113 0.000 2.512 179 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.254 179 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.254 179 G C -0.032 174.962 174.900 0.155 0.000 1.199 179 G CA -0.003 45.175 45.100 0.130 0.000 0.941 179 G HN 0.333 nan 8.290 nan 0.000 0.569 180 N N 1.058 119.870 118.700 0.186 0.000 2.416 180 N HA 0.275 5.014 4.740 -0.001 0.000 0.271 180 N C 1.376 176.997 175.510 0.184 0.000 1.245 180 N CA 0.771 53.917 53.050 0.159 0.000 0.940 180 N CB 0.866 39.446 38.487 0.154 0.000 1.175 180 N HN 1.474 nan 8.380 nan 0.000 0.483 181 V N 1.654 121.648 119.914 0.133 0.000 3.444 181 V HA 0.366 4.486 4.120 -0.001 0.000 0.308 181 V C 1.645 177.756 176.094 0.029 0.000 1.371 181 V CA 0.538 62.909 62.300 0.118 0.000 1.141 181 V CB -0.537 31.367 31.823 0.135 0.000 1.037 181 V HN 0.502 nan 8.190 nan 0.000 0.433 182 A N 0.635 123.468 122.820 0.022 0.000 2.019 182 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 182 A C 1.653 179.216 177.584 -0.036 0.000 1.164 182 A CA 1.956 53.990 52.037 -0.004 0.000 0.644 182 A CB -0.332 18.676 19.000 0.013 0.000 0.805 182 A HN 0.583 nan 8.150 nan 0.000 0.449 183 D N -0.907 119.475 120.400 -0.031 0.000 2.440 183 D HA 0.425 5.064 4.640 -0.001 0.000 0.216 183 D C 0.426 176.627 176.300 -0.166 0.000 1.150 183 D CA 0.529 54.493 54.000 -0.060 0.000 0.832 183 D CB 0.363 41.212 40.800 0.081 0.000 0.992 183 D HN 0.409 nan 8.370 nan 0.000 0.502 184 A N 0.150 122.858 122.820 -0.187 0.000 2.252 184 A HA 0.542 4.861 4.320 -0.001 0.000 0.305 184 A C -1.007 176.425 177.584 -0.254 0.000 1.097 184 A CA -0.329 51.625 52.037 -0.138 0.000 0.849 184 A CB 0.578 19.601 19.000 0.039 0.000 1.142 184 A HN 0.076 nan 8.150 nan 0.000 0.499 185 Y N 0.962 121.266 120.300 0.008 0.000 2.749 185 Y HA 0.317 4.866 4.550 -0.002 0.000 0.343 185 Y C 1.136 177.140 175.900 0.174 0.000 1.015 185 Y CA -0.532 57.599 58.100 0.051 0.000 1.270 185 Y CB 1.352 39.806 38.460 -0.009 0.000 1.097 185 Y HN 0.472 nan 8.280 nan 0.000 0.571 186 V N -1.536 118.527 119.914 0.249 0.000 3.041 186 V HA -0.108 4.011 4.120 -0.001 0.000 0.260 186 V C 1.183 177.393 176.094 0.194 0.000 1.105 186 V CA 1.766 64.235 62.300 0.282 0.000 1.125 186 V CB -0.244 31.672 31.823 0.155 0.000 0.730 186 V HN 0.589 nan 8.190 nan 0.000 0.479 187 N N 0.985 119.781 118.700 0.160 0.000 2.148 187 N HA -0.081 4.658 4.740 -0.001 0.000 0.186 187 N C 1.780 177.376 175.510 0.143 0.000 1.031 187 N CA 1.452 54.574 53.050 0.119 0.000 0.848 187 N CB -0.238 38.305 38.487 0.093 0.000 1.005 187 N HN 0.485 nan 8.380 nan 0.000 0.427 188 E N 0.038 120.340 120.200 0.169 0.000 2.209 188 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 188 E C 1.289 177.991 176.600 0.170 0.000 0.993 188 E CA 0.559 57.032 56.400 0.123 0.000 0.819 188 E CB -0.166 29.576 29.700 0.071 0.000 0.745 188 E HN 0.449 nan 8.360 nan 0.000 0.477 189 W N 1.237 122.548 121.300 0.018 0.000 2.338 189 W HA -0.170 4.490 4.660 -0.001 0.000 0.304 189 W C 2.026 178.535 176.519 -0.016 0.000 1.212 189 W CA 1.712 59.058 57.345 0.001 0.000 1.264 189 W CB -0.692 28.784 29.460 0.027 0.000 1.142 189 W HN 0.016 nan 8.180 nan 0.000 0.512 190 S N -0.331 115.490 115.700 0.203 0.000 2.368 190 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 190 S C 1.772 176.417 174.600 0.075 0.000 1.029 190 S CA 2.070 60.318 58.200 0.079 0.000 0.988 190 S CB -0.763 62.447 63.200 0.017 0.000 0.838 190 S HN 0.226 nan 8.310 nan 0.000 0.462 191 T N 2.242 116.834 114.554 0.064 0.000 2.720 191 T HA -0.074 4.275 4.350 -0.001 0.000 0.268 191 T C 2.144 176.851 174.700 0.012 0.000 1.037 191 T CA 1.522 63.638 62.100 0.027 0.000 1.144 191 T CB -0.400 68.475 68.868 0.011 0.000 0.864 191 T HN 0.347 nan 8.240 nan 0.000 0.444 192 S N 1.118 116.825 115.700 0.012 0.000 2.368 192 S HA -0.006 4.464 4.470 -0.001 0.000 0.225 192 S C 2.043 176.654 174.600 0.018 0.000 1.030 192 S CA 0.935 59.103 58.200 -0.054 0.000 0.999 192 S CB -0.408 62.717 63.200 -0.125 0.000 0.844 192 S HN 0.427 nan 8.310 nan 0.000 0.459 193 I N 1.675 122.312 120.570 0.112 0.000 2.226 193 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 193 I C 2.535 178.696 176.117 0.074 0.000 1.100 193 I CA 1.025 62.396 61.300 0.118 0.000 1.374 193 I CB -0.358 37.726 38.000 0.141 0.000 1.057 193 I HN 0.193 nan 8.210 nan 0.000 0.413 194 E N 0.932 121.162 120.200 0.049 0.000 2.118 194 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 194 E C 1.843 178.458 176.600 0.024 0.000 0.992 194 E CA 1.166 57.583 56.400 0.028 0.000 0.804 194 E CB -0.513 29.196 29.700 0.015 0.000 0.741 194 E HN 0.524 nan 8.360 nan 0.000 0.458 195 N N 0.483 119.203 118.700 0.033 0.000 2.120 195 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 195 N C 2.051 177.637 175.510 0.127 0.000 1.024 195 N CA 0.831 53.922 53.050 0.068 0.000 0.852 195 N CB -0.431 38.092 38.487 0.060 0.000 1.003 195 N HN 0.022 nan 8.380 nan 0.000 0.424 196 V N 1.608 121.619 119.914 0.161 0.000 2.307 196 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 196 V C 2.407 178.532 176.094 0.051 0.000 1.045 196 V CA 1.140 63.559 62.300 0.198 0.000 1.024 196 V CB -0.608 31.357 31.823 0.237 0.000 0.651 196 V HN 0.210 nan 8.190 nan 0.000 0.449 197 L N 0.075 121.324 121.223 0.044 0.000 2.079 197 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 197 L C 2.583 179.417 176.870 -0.060 0.000 1.081 197 L CA 2.132 56.978 54.840 0.009 0.000 0.752 197 L CB -0.590 41.482 42.059 0.022 0.000 0.896 197 L HN 0.364 nan 8.230 nan 0.000 0.433 198 K N 0.266 120.613 120.400 -0.087 0.000 2.103 198 K HA -0.186 4.133 4.320 -0.001 0.000 0.204 198 K C 2.348 178.791 176.600 -0.262 0.000 1.052 198 K CA 1.043 57.251 56.287 -0.132 0.000 0.945 198 K CB 0.028 32.468 32.500 -0.100 0.000 0.722 198 K HN 0.102 nan 8.250 nan 0.000 0.443 199 R N -0.731 119.505 120.500 -0.440 0.000 2.090 199 R HA -0.061 4.278 4.340 -0.001 0.000 0.228 199 R C -0.080 175.660 176.300 -0.934 0.000 1.110 199 R CA 1.013 56.609 56.100 -0.840 0.000 0.973 199 R CB 0.183 29.625 30.300 -1.431 0.000 0.869 199 R HN 0.126 nan 8.270 nan 0.000 0.440 200 Y N 0.095 120.151 120.300 -0.407 0.000 2.805 200 Y HA 0.370 4.920 4.550 -0.001 0.000 0.339 200 Y C 0.357 176.106 175.900 -0.250 0.000 1.012 200 Y CA -0.953 56.827 58.100 -0.533 0.000 1.262 200 Y CB 1.180 39.094 38.460 -0.910 0.000 1.100 200 Y HN -0.179 nan 8.280 nan 0.000 0.559 201 R N 0.796 121.266 120.500 -0.050 0.000 2.275 201 R HA 0.032 4.371 4.340 -0.001 0.000 0.199 201 R C -0.102 176.232 176.300 0.057 0.000 0.989 201 R CA 0.200 56.299 56.100 -0.002 0.000 1.016 201 R CB 0.177 30.463 30.300 -0.024 0.000 0.918 201 R HN 0.419 nan 8.270 nan 0.000 0.473 202 N N 0.788 119.557 118.700 0.115 0.000 2.664 202 N HA 0.234 4.973 4.740 -0.001 0.000 0.257 202 N C -1.440 174.228 175.510 0.264 0.000 1.108 202 N CA -0.232 52.910 53.050 0.153 0.000 0.822 202 N CB 0.466 39.036 38.487 0.139 0.000 1.199 202 N HN -0.093 nan 8.380 nan 0.000 0.529 203 I N 2.421 123.126 120.570 0.225 0.000 2.378 203 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 203 I C 0.877 177.091 176.117 0.161 0.000 0.992 203 I CA -0.784 60.685 61.300 0.281 0.000 1.154 203 I CB 1.582 39.733 38.000 0.251 0.000 1.315 203 I HN 0.398 nan 8.210 nan 0.000 0.448 204 N N 4.169 122.943 118.700 0.122 0.000 2.251 204 N HA 0.118 4.857 4.740 -0.001 0.000 0.181 204 N C 0.224 175.756 175.510 0.037 0.000 1.019 204 N CA 0.619 53.703 53.050 0.056 0.000 0.862 204 N CB 0.301 38.801 38.487 0.023 0.000 0.992 204 N HN 0.695 nan 8.380 nan 0.000 0.429 205 A N -0.022 122.818 122.820 0.034 0.000 2.515 205 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 205 A C -1.215 176.397 177.584 0.047 0.000 1.059 205 A CA -0.507 51.542 52.037 0.021 0.000 0.698 205 A CB 1.717 20.704 19.000 -0.021 0.000 1.289 205 A HN -0.129 nan 8.150 nan 0.000 0.404 206 V N 1.822 121.766 119.914 0.049 0.000 2.487 206 V HA 0.455 4.574 4.120 -0.001 0.000 0.298 206 V C -0.446 175.668 176.094 0.033 0.000 1.028 206 V CA -0.583 61.754 62.300 0.062 0.000 0.860 206 V CB 1.657 33.529 31.823 0.082 0.000 0.991 206 V HN 0.673 nan 8.190 nan 0.000 0.427 207 V N 7.967 127.893 119.914 0.020 0.000 2.333 207 V HA 0.360 4.479 4.120 -0.001 0.000 0.274 207 V C -1.899 174.195 176.094 0.000 0.000 1.028 207 V CA -1.530 60.765 62.300 -0.008 0.000 0.851 207 V CB 1.403 33.203 31.823 -0.040 0.000 1.000 207 V HN 0.723 nan 8.190 nan 0.000 0.456 208 P HA 0.200 nan 4.420 nan 0.000 0.276 208 P C 1.045 178.318 177.300 -0.044 0.000 1.261 208 P CA -0.145 62.970 63.100 0.024 0.000 0.800 208 P CB 1.219 32.960 31.700 0.068 0.000 1.066 209 G N -0.427 108.338 108.800 -0.058 0.000 2.422 209 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.218 209 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.218 209 G C 0.417 174.988 174.900 -0.547 0.000 1.146 209 G CA 0.784 45.731 45.100 -0.255 0.000 0.769 209 G HN 0.625 nan 8.290 nan 0.000 0.547 210 H N -0.982 118.092 119.070 0.006 0.000 2.759 210 H HA 0.512 5.068 4.556 -0.000 0.000 0.354 210 H C 0.495 175.856 175.328 0.054 0.000 1.074 210 H CA -0.124 55.949 56.048 0.042 0.000 1.226 210 H CB 1.651 31.462 29.762 0.082 0.000 1.648 210 H HN 0.542 nan 8.280 nan 0.000 0.529 211 G N 2.143 111.031 108.800 0.148 0.000 2.483 211 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.521 211 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.521 211 G C -0.869 174.069 174.900 0.062 0.000 1.278 211 G CA -0.972 44.193 45.100 0.109 0.000 0.965 211 G HN 0.473 nan 8.290 nan 0.000 0.504 212 E N -0.511 119.719 120.200 0.050 0.000 2.383 212 E HA 0.403 4.752 4.350 -0.001 0.000 0.264 212 E C 0.957 177.570 176.600 0.020 0.000 1.050 212 E CA -0.425 55.992 56.400 0.029 0.000 0.896 212 E CB 1.425 31.137 29.700 0.020 0.000 0.982 212 E HN 0.599 nan 8.360 nan 0.000 0.424 213 V N 2.129 122.047 119.914 0.007 0.000 2.673 213 V HA 0.259 4.378 4.120 -0.001 0.000 0.303 213 V C 1.037 177.134 176.094 0.006 0.000 1.046 213 V CA 1.058 63.359 62.300 0.001 0.000 1.126 213 V CB 0.781 32.595 31.823 -0.015 0.000 0.934 213 V HN 0.837 nan 8.190 nan 0.000 0.487 214 G N 3.331 112.141 108.800 0.015 0.000 3.214 214 G HA2 0.703 4.662 3.960 -0.001 0.000 0.188 214 G HA3 0.703 4.662 3.960 -0.001 0.000 0.188 214 G C -1.091 173.825 174.900 0.027 0.000 1.126 214 G CA 0.184 45.294 45.100 0.017 0.000 0.796 214 G HN 0.738 nan 8.290 nan 0.000 0.631 215 D N -1.760 118.662 120.400 0.037 0.000 2.989 215 D HA 0.221 4.860 4.640 -0.001 0.000 0.284 215 D C 1.198 177.537 176.300 0.065 0.000 1.212 215 D CA -0.535 53.495 54.000 0.051 0.000 1.055 215 D CB 0.636 41.461 40.800 0.042 0.000 1.351 215 D HN 0.452 nan 8.370 nan 0.000 0.611 216 K N -0.238 120.205 120.400 0.072 0.000 2.281 216 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 216 K C 1.723 178.363 176.600 0.068 0.000 1.046 216 K CA 1.594 57.927 56.287 0.076 0.000 0.938 216 K CB -0.932 31.612 32.500 0.073 0.000 0.737 216 K HN 0.492 nan 8.250 nan 0.000 0.458 217 G N 1.695 110.528 108.800 0.055 0.000 2.462 217 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 217 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 217 G C 1.467 176.414 174.900 0.079 0.000 1.121 217 G CA 0.637 45.768 45.100 0.051 0.000 0.758 217 G HN 0.247 nan 8.290 nan 0.000 0.559 218 L N -0.318 120.956 121.223 0.086 0.000 2.093 218 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 218 L C 2.850 179.804 176.870 0.141 0.000 1.085 218 L CA 0.523 55.441 54.840 0.130 0.000 0.755 218 L CB -0.387 41.739 42.059 0.112 0.000 0.904 218 L HN 0.228 nan 8.230 nan 0.000 0.435 219 L N -0.508 120.780 121.223 0.108 0.000 2.056 219 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 219 L C 2.494 179.404 176.870 0.067 0.000 1.078 219 L CA 0.995 55.891 54.840 0.093 0.000 0.749 219 L CB -0.443 41.672 42.059 0.093 0.000 0.901 219 L HN 0.246 nan 8.230 nan 0.000 0.433 220 L N -0.976 120.290 121.223 0.072 0.000 2.083 220 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 220 L C 2.703 179.618 176.870 0.075 0.000 1.083 220 L CA 1.130 56.003 54.840 0.056 0.000 0.752 220 L CB -0.881 41.209 42.059 0.052 0.000 0.899 220 L HN 0.319 nan 8.230 nan 0.000 0.433 221 H N 0.393 119.457 119.070 -0.009 0.000 2.353 221 H HA -0.142 4.413 4.556 -0.002 0.000 0.300 221 H C 2.157 177.453 175.328 -0.054 0.000 1.090 221 H CA 2.135 58.170 56.048 -0.022 0.000 1.327 221 H CB -0.189 29.569 29.762 -0.007 0.000 1.383 221 H HN 0.105 nan 8.280 nan 0.000 0.508 222 T N 1.169 115.642 114.554 -0.135 0.000 2.746 222 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 222 T C 2.340 176.859 174.700 -0.301 0.000 1.039 222 T CA 1.345 63.276 62.100 -0.281 0.000 1.142 222 T CB -0.368 68.428 68.868 -0.120 0.000 0.866 222 T HN 0.234 nan 8.240 nan 0.000 0.444 223 L N 0.894 122.020 121.223 -0.163 0.000 2.043 223 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 223 L C 2.557 179.338 176.870 -0.148 0.000 1.075 223 L CA 1.621 56.377 54.840 -0.140 0.000 0.752 223 L CB -0.574 41.450 42.059 -0.058 0.000 0.891 223 L HN 0.253 nan 8.230 nan 0.000 0.432 224 D N 0.060 120.387 120.400 -0.121 0.000 2.144 224 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 224 D C 2.280 178.486 176.300 -0.156 0.000 0.978 224 D CA 0.888 54.831 54.000 -0.096 0.000 0.833 224 D CB 0.012 40.797 40.800 -0.026 0.000 0.961 224 D HN 0.192 nan 8.370 nan 0.000 0.470 225 L N -0.101 120.963 121.223 -0.265 0.000 2.265 225 L HA -0.090 4.249 4.340 -0.001 0.000 0.215 225 L C 1.997 178.702 176.870 -0.275 0.000 1.117 225 L CA 0.452 55.118 54.840 -0.291 0.000 0.782 225 L CB -0.192 41.615 42.059 -0.420 0.000 0.914 225 L HN 0.180 nan 8.230 nan 0.000 0.441 226 L N -1.151 119.892 121.223 -0.301 0.000 2.554 226 L HA 0.011 4.351 4.340 -0.001 0.000 0.226 226 L C 1.313 178.095 176.870 -0.146 0.000 1.137 226 L CA 0.163 54.843 54.840 -0.268 0.000 0.863 226 L CB -0.227 41.641 42.059 -0.318 0.000 0.985 226 L HN 0.097 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.330 120.400 -0.117 0.000 2.780 227 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 227 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 227 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543