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 3iov_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQQ 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.581 176.600 -0.032 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 2 I N -0.913 119.629 120.570 -0.047 0.000 2.333 2 I HA 0.581 4.750 4.170 -0.002 0.000 0.246 2 I C 1.160 177.252 176.117 -0.042 0.000 1.106 2 I CA 2.920 64.182 61.300 -0.063 0.000 1.411 2 I CB -0.548 37.399 38.000 -0.089 0.000 1.082 2 I HN 1.431 nan 8.210 nan 0.000 0.420 3 E N -1.522 118.660 120.200 -0.031 0.000 2.281 3 E HA 0.695 5.044 4.350 -0.002 0.000 0.255 3 E C -0.383 176.210 176.600 -0.012 0.000 1.229 3 E CA 0.594 56.983 56.400 -0.018 0.000 0.908 3 E CB -0.004 29.684 29.700 -0.021 0.000 1.670 3 E HN 2.076 nan 8.360 nan 0.000 0.480 4 E N -1.246 118.950 120.200 -0.006 0.000 2.611 4 E HA 0.577 4.927 4.350 -0.002 0.000 0.385 4 E C 0.773 177.375 176.600 0.004 0.000 1.045 4 E CA 0.648 57.047 56.400 -0.002 0.000 0.712 4 E CB -0.070 29.629 29.700 -0.002 0.000 1.519 4 E HN 2.529 nan 8.360 nan 0.000 0.389 5 G N 1.247 110.052 108.800 0.007 0.000 2.149 5 G HA2 -0.061 3.899 3.960 -0.002 0.000 0.235 5 G HA3 -0.061 3.899 3.960 -0.002 0.000 0.235 5 G C 0.248 175.161 174.900 0.021 0.000 1.018 5 G CA 1.077 46.186 45.100 0.015 0.000 0.728 5 G HN 1.667 nan 8.290 nan 0.000 0.508 6 K N -1.242 119.166 120.400 0.015 0.000 2.555 6 K HA 0.811 5.131 4.320 -0.002 0.000 0.279 6 K C -0.894 175.698 176.600 -0.013 0.000 0.986 6 K CA -1.328 54.967 56.287 0.014 0.000 0.880 6 K CB 1.202 33.709 32.500 0.011 0.000 1.474 6 K HN 0.171 nan 8.250 nan 0.000 0.433 7 L N 2.445 123.641 121.223 -0.045 0.000 2.295 7 L HA 0.455 4.794 4.340 -0.002 0.000 0.281 7 L C -0.783 176.030 176.870 -0.095 0.000 1.018 7 L CA -1.309 53.464 54.840 -0.112 0.000 0.841 7 L CB 1.743 43.645 42.059 -0.261 0.000 1.218 7 L HN 0.557 nan 8.230 nan 0.000 0.424 8 V N 6.091 125.978 119.914 -0.045 0.000 2.383 8 V HA 0.513 4.632 4.120 -0.002 0.000 0.275 8 V C -0.068 176.051 176.094 0.042 0.000 1.036 8 V CA -0.098 62.215 62.300 0.021 0.000 0.889 8 V CB 1.195 33.057 31.823 0.064 0.000 0.985 8 V HN 0.556 nan 8.190 nan 0.000 0.459 9 I N 6.701 127.348 120.570 0.128 0.000 2.562 9 I HA 0.510 4.679 4.170 -0.002 0.000 0.301 9 I C -0.949 175.463 176.117 0.490 0.000 1.003 9 I CA -0.531 60.899 61.300 0.216 0.000 1.127 9 I CB 1.952 40.049 38.000 0.162 0.000 1.304 9 I HN 0.556 nan 8.210 nan 0.000 0.446 10 W N 6.527 127.916 121.300 0.150 0.000 2.606 10 W HA 0.760 5.419 4.660 -0.001 0.000 0.332 10 W C -0.510 176.155 176.519 0.243 0.000 1.052 10 W CA -0.999 56.433 57.345 0.146 0.000 1.223 10 W CB 1.407 30.919 29.460 0.087 0.000 1.383 10 W HN 0.184 nan 8.180 nan 0.000 0.524 11 I N 3.096 123.871 120.570 0.341 0.000 2.785 11 I HA 0.220 4.389 4.170 -0.002 0.000 0.293 11 I C -0.614 175.606 176.117 0.171 0.000 1.446 11 I CA -0.753 60.709 61.300 0.270 0.000 1.028 11 I CB 1.536 39.558 38.000 0.037 0.000 1.349 11 I HN 0.262 nan 8.210 nan 0.000 0.438 12 N N 3.976 122.804 118.700 0.214 0.000 2.412 12 N HA 0.117 4.856 4.740 -0.002 0.000 0.254 12 N C 1.018 176.549 175.510 0.035 0.000 1.232 12 N CA 1.133 54.279 53.050 0.160 0.000 0.880 12 N CB 1.477 40.034 38.487 0.117 0.000 1.076 12 N HN 0.779 nan 8.380 nan 0.000 0.458 13 G N 1.614 110.431 108.800 0.028 0.000 2.807 13 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.207 13 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.207 13 G C 0.413 175.317 174.900 0.008 0.000 1.151 13 G CA 0.555 45.639 45.100 -0.026 0.000 0.800 13 G HN 0.797 nan 8.290 nan 0.000 0.523 14 D N -1.044 119.375 120.400 0.032 0.000 2.440 14 D HA 0.118 4.757 4.640 -0.002 0.000 0.216 14 D C 0.686 177.019 176.300 0.055 0.000 1.150 14 D CA -0.134 53.896 54.000 0.051 0.000 0.832 14 D CB 0.399 41.217 40.800 0.029 0.000 0.992 14 D HN -0.016 nan 8.370 nan 0.000 0.502 15 K N 0.032 120.471 120.400 0.064 0.000 2.267 15 K HA 0.527 4.846 4.320 -0.002 0.000 0.236 15 K C 0.953 177.615 176.600 0.103 0.000 1.030 15 K CA -0.774 55.545 56.287 0.054 0.000 0.930 15 K CB 0.818 33.322 32.500 0.007 0.000 1.182 15 K HN 0.010 nan 8.250 nan 0.000 0.474 16 G N 1.566 110.390 108.800 0.040 0.000 3.263 16 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.246 16 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.246 16 G C 0.807 175.683 174.900 -0.040 0.000 0.982 16 G CA 0.044 45.142 45.100 -0.004 0.000 1.897 16 G HN 0.651 nan 8.290 nan 0.000 0.624 17 Y N -0.969 119.258 120.300 -0.122 0.000 2.439 17 Y HA -0.006 4.544 4.550 -0.001 0.000 0.292 17 Y C 1.981 177.809 175.900 -0.120 0.000 1.130 17 Y CA 1.088 59.097 58.100 -0.152 0.000 1.254 17 Y CB -0.225 38.121 38.460 -0.191 0.000 1.000 17 Y HN 0.295 nan 8.280 nan 0.000 0.554 18 N N 0.626 118.844 118.700 -0.803 0.000 2.270 18 N HA -0.011 4.728 4.740 -0.002 0.000 0.181 18 N C 2.082 177.434 175.510 -0.262 0.000 1.016 18 N CA 1.053 53.735 53.050 -0.614 0.000 0.870 18 N CB -0.385 37.744 38.487 -0.596 0.000 0.979 18 N HN 0.552 nan 8.380 nan 0.000 0.431 19 G N 0.662 109.352 108.800 -0.182 0.000 2.421 19 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.217 19 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.217 19 G C 1.429 176.301 174.900 -0.047 0.000 1.143 19 G CA 0.262 45.309 45.100 -0.089 0.000 0.784 19 G HN 0.177 nan 8.290 nan 0.000 0.541 20 L N 1.103 122.293 121.223 -0.055 0.000 2.109 20 L HA 0.296 4.635 4.340 -0.002 0.000 0.207 20 L C 2.948 179.858 176.870 0.067 0.000 1.086 20 L CA 1.962 56.808 54.840 0.010 0.000 0.760 20 L CB -0.449 41.568 42.059 -0.070 0.000 0.910 20 L HN 0.173 nan 8.230 nan 0.000 0.437 21 A N -0.896 121.924 122.820 -0.000 0.000 2.019 21 A HA -0.203 4.117 4.320 -0.002 0.000 0.219 21 A C 2.158 179.763 177.584 0.035 0.000 1.164 21 A CA 1.685 53.729 52.037 0.012 0.000 0.644 21 A CB -0.540 18.442 19.000 -0.030 0.000 0.805 21 A HN 0.563 nan 8.150 nan 0.000 0.449 22 E N -0.635 119.576 120.200 0.018 0.000 2.107 22 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 22 E C 1.869 178.529 176.600 0.100 0.000 0.982 22 E CA 1.118 57.541 56.400 0.038 0.000 0.809 22 E CB -0.084 29.618 29.700 0.004 0.000 0.756 22 E HN 0.365 nan 8.360 nan 0.000 0.459 23 V N -0.082 119.913 119.914 0.135 0.000 2.548 23 V HA -0.117 4.002 4.120 -0.002 0.000 0.249 23 V C 2.159 178.492 176.094 0.398 0.000 1.055 23 V CA 1.768 64.203 62.300 0.224 0.000 1.065 23 V CB -0.580 31.343 31.823 0.167 0.000 0.681 23 V HN 0.414 nan 8.190 nan 0.000 0.462 24 G N -0.446 108.559 108.800 0.342 0.000 2.421 24 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 24 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 24 G C 1.636 176.664 174.900 0.215 0.000 1.143 24 G CA 0.515 45.760 45.100 0.241 0.000 0.784 24 G HN 0.381 nan 8.290 nan 0.000 0.541 25 K N 0.385 120.878 120.400 0.156 0.000 2.103 25 K HA 0.111 4.430 4.320 -0.002 0.000 0.204 25 K C 2.260 178.939 176.600 0.131 0.000 1.052 25 K CA 0.852 57.207 56.287 0.114 0.000 0.945 25 K CB -0.113 32.429 32.500 0.070 0.000 0.722 25 K HN 0.314 nan 8.250 nan 0.000 0.443 26 K N -0.722 119.783 120.400 0.175 0.000 2.217 26 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 26 K C 1.853 178.606 176.600 0.255 0.000 1.051 26 K CA 0.815 57.216 56.287 0.190 0.000 0.952 26 K CB -0.134 32.484 32.500 0.198 0.000 0.736 26 K HN 0.081 nan 8.250 nan 0.000 0.453 27 F N 1.960 121.979 119.950 0.115 0.000 2.186 27 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 27 F C 2.107 177.853 175.800 -0.091 0.000 1.090 27 F CA 1.780 59.706 58.000 -0.124 0.000 1.307 27 F CB -0.092 38.803 39.000 -0.175 0.000 1.019 27 F HN 0.149 nan 8.300 nan 0.000 0.489 28 E N 0.599 120.816 120.200 0.029 0.000 2.051 28 E HA -0.274 4.075 4.350 -0.002 0.000 0.192 28 E C 2.216 178.754 176.600 -0.104 0.000 0.991 28 E CA 1.469 57.834 56.400 -0.058 0.000 0.799 28 E CB -0.357 29.366 29.700 0.039 0.000 0.748 28 E HN 0.364 nan 8.360 nan 0.000 0.449 29 K N -0.358 120.020 120.400 -0.035 0.000 2.442 29 K HA -0.147 4.173 4.320 -0.002 0.000 0.198 29 K C 0.473 177.047 176.600 -0.044 0.000 1.044 29 K CA 1.457 57.730 56.287 -0.023 0.000 0.948 29 K CB 0.154 32.664 32.500 0.017 0.000 0.762 29 K HN 0.153 nan 8.250 nan 0.000 0.472 30 D N -1.626 118.717 120.400 -0.094 0.000 2.423 30 D HA -0.027 4.612 4.640 -0.002 0.000 0.212 30 D C 1.382 177.580 176.300 -0.169 0.000 1.060 30 D CA 1.022 54.978 54.000 -0.073 0.000 0.872 30 D CB 0.844 41.697 40.800 0.087 0.000 1.012 30 D HN 0.329 nan 8.370 nan 0.000 0.503 31 T N -4.583 109.765 114.554 -0.343 0.000 3.010 31 T HA 0.373 4.722 4.350 -0.002 0.000 0.252 31 T C 1.473 176.045 174.700 -0.214 0.000 0.963 31 T CA 0.404 62.307 62.100 -0.329 0.000 0.952 31 T CB 1.099 69.617 68.868 -0.585 0.000 1.182 31 T HN 0.079 nan 8.240 nan 0.000 0.495 32 G N 1.944 110.619 108.800 -0.208 0.000 2.288 32 G HA2 -0.018 3.942 3.960 -0.002 0.000 0.205 32 G HA3 -0.018 3.942 3.960 -0.002 0.000 0.205 32 G C -0.440 174.417 174.900 -0.072 0.000 1.071 32 G CA -0.283 44.754 45.100 -0.105 0.000 0.788 32 G HN 0.533 nan 8.290 nan 0.000 0.491 33 I N -0.091 120.436 120.570 -0.072 0.000 2.466 33 I HA 0.365 4.534 4.170 -0.002 0.000 0.289 33 I C 0.013 176.174 176.117 0.073 0.000 1.026 33 I CA -1.578 59.742 61.300 0.034 0.000 1.078 33 I CB 1.845 39.941 38.000 0.160 0.000 1.249 33 I HN -0.001 nan 8.210 nan 0.000 0.429 34 K N 4.678 125.106 120.400 0.046 0.000 2.315 34 K HA 0.282 4.601 4.320 -0.002 0.000 0.291 34 K C -0.342 176.271 176.600 0.020 0.000 1.074 34 K CA 0.006 56.314 56.287 0.034 0.000 0.936 34 K CB 0.349 32.862 32.500 0.023 0.000 1.049 34 K HN 0.315 nan 8.250 nan 0.000 0.471 35 V N 4.261 124.181 119.914 0.010 0.000 2.270 35 V HA 0.097 4.216 4.120 -0.002 0.000 0.263 35 V C -0.097 175.970 176.094 -0.046 0.000 1.066 35 V CA -0.676 61.577 62.300 -0.078 0.000 0.857 35 V CB 0.519 32.228 31.823 -0.190 0.000 1.099 35 V HN 0.699 nan 8.190 nan 0.000 0.476 36 T N 4.442 118.988 114.554 -0.014 0.000 2.814 36 T HA 0.390 4.739 4.350 -0.002 0.000 0.297 36 T C 0.051 174.788 174.700 0.061 0.000 0.956 36 T CA -0.144 61.979 62.100 0.038 0.000 1.123 36 T CB 1.356 70.264 68.868 0.068 0.000 0.902 36 T HN 0.294 nan 8.240 nan 0.000 0.528 37 V N 4.471 124.438 119.914 0.088 0.000 2.370 37 V HA 0.386 4.505 4.120 -0.002 0.000 0.283 37 V C 0.220 176.412 176.094 0.164 0.000 1.023 37 V CA -0.647 61.732 62.300 0.130 0.000 0.857 37 V CB 1.349 33.247 31.823 0.124 0.000 0.985 37 V HN 0.855 nan 8.190 nan 0.000 0.443 38 E N 3.418 123.719 120.200 0.169 0.000 2.320 38 E HA 0.603 4.952 4.350 -0.002 0.000 0.264 38 E C -1.100 175.490 176.600 -0.016 0.000 0.923 38 E CA -0.741 55.705 56.400 0.078 0.000 0.796 38 E CB 2.176 31.865 29.700 -0.019 0.000 1.262 38 E HN 0.894 nan 8.360 nan 0.000 0.428 39 H N -0.420 118.426 119.070 -0.372 0.000 2.643 39 H HA 0.326 4.881 4.556 -0.001 0.000 0.229 39 H C -2.889 172.211 175.328 -0.380 0.000 1.410 39 H CA -2.024 53.789 56.048 -0.391 0.000 1.458 39 H CB -0.521 28.940 29.762 -0.501 0.000 1.792 39 H HN 0.270 nan 8.280 nan 0.000 0.563 40 P HA 0.174 nan 4.420 nan 0.000 0.282 40 P C -0.087 176.999 177.300 -0.356 0.000 1.287 40 P CA -0.396 62.380 63.100 -0.541 0.000 0.792 40 P CB 1.422 32.697 31.700 -0.708 0.000 1.163 41 D N -0.012 120.228 120.400 -0.266 0.000 2.423 41 D HA -0.015 4.624 4.640 -0.002 0.000 0.238 41 D C 0.298 176.525 176.300 -0.122 0.000 1.142 41 D CA 0.018 53.923 54.000 -0.158 0.000 0.884 41 D CB 0.161 40.890 40.800 -0.118 0.000 1.199 41 D HN 0.425 nan 8.370 nan 0.000 0.438 42 K N 0.443 120.806 120.400 -0.063 0.000 4.192 42 K HA -0.229 4.090 4.320 -0.002 0.000 0.272 42 K C 1.065 177.624 176.600 -0.068 0.000 0.751 42 K CA 0.300 56.559 56.287 -0.046 0.000 0.611 42 K CB -1.625 30.854 32.500 -0.034 0.000 1.942 42 K HN 0.429 nan 8.250 nan 0.000 0.413 43 L N -0.252 120.923 121.223 -0.080 0.000 2.042 43 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 43 L C 2.426 179.315 176.870 0.031 0.000 1.076 43 L CA 1.731 56.564 54.840 -0.012 0.000 0.749 43 L CB -0.768 41.289 42.059 -0.004 0.000 0.893 43 L HN 0.503 nan 8.230 nan 0.000 0.432 44 E N 0.575 120.609 120.200 -0.276 0.000 2.333 44 E HA -0.232 4.117 4.350 -0.002 0.000 0.198 44 E C 1.389 177.965 176.600 -0.040 0.000 1.007 44 E CA 1.475 57.662 56.400 -0.354 0.000 0.845 44 E CB -0.400 28.564 29.700 -1.225 0.000 0.766 44 E HN 0.759 nan 8.360 nan 0.000 0.507 45 E N 0.873 121.049 120.200 -0.040 0.000 2.251 45 E HA 0.092 4.441 4.350 -0.002 0.000 0.194 45 E C 1.761 178.388 176.600 0.045 0.000 0.964 45 E CA 0.231 56.638 56.400 0.010 0.000 0.868 45 E CB 0.027 29.713 29.700 -0.023 0.000 0.828 45 E HN 0.296 nan 8.360 nan 0.000 0.481 46 K N 0.214 120.661 120.400 0.079 0.000 2.314 46 K HA 0.046 4.365 4.320 -0.002 0.000 0.198 46 K C 1.849 178.565 176.600 0.193 0.000 1.045 46 K CA 0.077 56.435 56.287 0.118 0.000 0.988 46 K CB 0.030 32.602 32.500 0.119 0.000 0.783 46 K HN -0.005 nan 8.250 nan 0.000 0.484 47 F N 3.721 123.719 119.950 0.079 0.000 2.084 47 F HA -0.068 4.458 4.527 -0.001 0.000 0.296 47 F C -1.179 174.489 175.800 -0.219 0.000 1.111 47 F CA 0.733 58.689 58.000 -0.074 0.000 1.224 47 F CB -0.863 38.018 39.000 -0.198 0.000 0.991 47 F HN -0.073 nan 8.300 nan 0.000 0.471 48 P HA -0.182 nan 4.420 nan 0.000 0.226 48 P C 1.282 178.402 177.300 -0.300 0.000 1.153 48 P CA 1.379 64.210 63.100 -0.448 0.000 0.777 48 P CB -0.258 31.431 31.700 -0.018 0.000 0.794 49 Q N 0.419 120.104 119.800 -0.192 0.000 2.020 49 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 49 Q C 2.089 177.995 176.000 -0.156 0.000 0.974 49 Q CA 1.946 57.671 55.803 -0.129 0.000 0.829 49 Q CB -0.156 28.548 28.738 -0.058 0.000 0.894 49 Q HN 0.166 nan 8.270 nan 0.000 0.433 50 V N -2.481 117.324 119.914 -0.181 0.000 2.725 50 V HA 0.154 4.273 4.120 -0.002 0.000 0.247 50 V C 2.101 178.023 176.094 -0.286 0.000 1.058 50 V CA 1.151 63.345 62.300 -0.177 0.000 1.080 50 V CB -0.967 30.797 31.823 -0.099 0.000 0.713 50 V HN 0.307 nan 8.190 nan 0.000 0.465 51 A N 0.829 123.348 122.820 -0.503 0.000 2.070 51 A HA 0.150 4.470 4.320 -0.002 0.000 0.220 51 A C 2.368 179.720 177.584 -0.385 0.000 1.159 51 A CA 1.861 53.551 52.037 -0.578 0.000 0.656 51 A CB -0.750 17.559 19.000 -1.151 0.000 0.800 51 A HN 0.857 nan 8.150 nan 0.000 0.453 52 A N -0.301 122.327 122.820 -0.321 0.000 1.969 52 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 52 A C 2.322 179.821 177.584 -0.142 0.000 1.169 52 A CA 2.126 54.042 52.037 -0.201 0.000 0.635 52 A CB -1.030 17.873 19.000 -0.162 0.000 0.810 52 A HN 0.761 nan 8.150 nan 0.000 0.445 53 T N -4.456 110.015 114.554 -0.138 0.000 3.100 53 T HA 0.378 4.727 4.350 -0.002 0.000 0.253 53 T C 1.235 175.875 174.700 -0.100 0.000 1.118 53 T CA 1.164 63.206 62.100 -0.096 0.000 1.058 53 T CB -0.049 68.773 68.868 -0.075 0.000 0.953 53 T HN 1.727 nan 8.240 nan 0.000 0.515 54 G N 0.718 109.437 108.800 -0.136 0.000 2.164 54 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.212 54 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.212 54 G C -0.627 174.197 174.900 -0.126 0.000 1.031 54 G CA -0.110 44.914 45.100 -0.125 0.000 0.730 54 G HN 0.646 nan 8.290 nan 0.000 0.501 55 D N -1.366 118.939 120.400 -0.158 0.000 2.687 55 D HA 0.800 5.439 4.640 -0.002 0.000 0.264 55 D C 0.941 177.109 176.300 -0.221 0.000 1.091 55 D CA 0.849 54.763 54.000 -0.144 0.000 1.123 55 D CB 1.195 41.937 40.800 -0.096 0.000 1.407 55 D HN 1.291 nan 8.370 nan 0.000 0.591 56 G N -0.274 108.401 108.800 -0.208 0.000 2.527 56 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.227 56 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.227 56 G C -2.547 172.073 174.900 -0.466 0.000 1.291 56 G CA -0.652 44.208 45.100 -0.401 0.000 0.904 56 G HN 0.519 nan 8.290 nan 0.000 0.577 57 P HA 0.309 nan 4.420 nan 0.000 0.274 57 P C -0.126 177.008 177.300 -0.277 0.000 1.237 57 P CA 0.004 62.723 63.100 -0.635 0.000 0.793 57 P CB 0.808 31.924 31.700 -0.974 0.000 0.977 58 D N 0.199 120.501 120.400 -0.164 0.000 2.216 58 D HA 0.116 4.755 4.640 -0.002 0.000 0.208 58 D C 0.734 176.993 176.300 -0.069 0.000 0.960 58 D CA 1.237 55.181 54.000 -0.094 0.000 0.861 58 D CB 0.374 41.131 40.800 -0.072 0.000 0.985 58 D HN 0.356 nan 8.370 nan 0.000 0.493 59 I N 0.675 121.212 120.570 -0.055 0.000 2.608 59 I HA 0.387 4.556 4.170 -0.002 0.000 0.295 59 I C -0.815 175.308 176.117 0.009 0.000 1.049 59 I CA -0.918 60.375 61.300 -0.013 0.000 1.063 59 I CB 3.229 41.271 38.000 0.071 0.000 1.248 59 I HN -0.258 nan 8.210 nan 0.000 0.424 60 I N 4.804 125.338 120.570 -0.061 0.000 2.478 60 I HA 0.431 4.600 4.170 -0.002 0.000 0.287 60 I C -1.508 174.743 176.117 0.223 0.000 1.042 60 I CA -0.252 61.061 61.300 0.020 0.000 1.067 60 I CB 1.162 38.840 38.000 -0.536 0.000 1.233 60 I HN 0.285 nan 8.210 nan 0.000 0.431 61 F N 8.139 128.269 119.950 0.301 0.000 2.404 61 F HA 0.468 4.995 4.527 -0.001 0.000 0.358 61 F C -0.321 175.721 175.800 0.403 0.000 1.120 61 F CA 0.023 58.212 58.000 0.314 0.000 1.144 61 F CB 0.767 39.895 39.000 0.214 0.000 1.133 61 F HN 0.407 nan 8.300 nan 0.000 0.495 62 W N 2.048 123.438 121.300 0.151 0.000 3.066 62 W HA 0.622 5.282 4.660 -0.000 0.000 0.330 62 W C -1.255 175.063 176.519 -0.335 0.000 1.253 62 W CA -1.456 55.885 57.345 -0.006 0.000 1.187 62 W CB 1.707 31.276 29.460 0.182 0.000 1.434 62 W HN 0.511 nan 8.180 nan 0.000 0.572 63 A N 1.620 124.159 122.820 -0.469 0.000 2.511 63 A HA 0.052 4.372 4.320 -0.002 0.000 0.242 63 A C 0.945 178.343 177.584 -0.310 0.000 1.069 63 A CA 1.092 52.913 52.037 -0.360 0.000 0.763 63 A CB -0.057 18.693 19.000 -0.416 0.000 1.001 63 A HN 0.785 nan 8.150 nan 0.000 0.498 64 H N 1.205 120.122 119.070 -0.255 0.000 2.457 64 H HA -0.174 4.381 4.556 -0.002 0.000 0.297 64 H C 1.249 176.571 175.328 -0.010 0.000 1.092 64 H CA 1.619 57.540 56.048 -0.211 0.000 1.309 64 H CB -0.267 29.455 29.762 -0.067 0.000 1.382 64 H HN 0.772 nan 8.280 nan 0.000 0.535 65 D N 0.607 120.763 120.400 -0.407 0.000 2.182 65 D HA -0.226 4.413 4.640 -0.002 0.000 0.201 65 D C 1.969 178.252 176.300 -0.028 0.000 0.986 65 D CA 1.137 55.053 54.000 -0.141 0.000 0.847 65 D CB -0.283 40.363 40.800 -0.258 0.000 0.942 65 D HN 0.331 nan 8.370 nan 0.000 0.467 66 R N -0.932 119.569 120.500 0.001 0.000 2.297 66 R HA 0.094 4.433 4.340 -0.002 0.000 0.197 66 R C 1.569 177.714 176.300 -0.258 0.000 0.943 66 R CA 0.090 56.126 56.100 -0.106 0.000 1.038 66 R CB -0.451 29.813 30.300 -0.059 0.000 0.957 66 R HN 0.061 nan 8.270 nan 0.000 0.484 67 F N -1.065 118.762 119.950 -0.206 0.000 2.234 67 F HA 0.242 4.768 4.527 -0.001 0.000 0.296 67 F C 2.241 177.932 175.800 -0.182 0.000 1.089 67 F CA 1.127 59.055 58.000 -0.118 0.000 1.343 67 F CB -0.946 38.138 39.000 0.140 0.000 1.040 67 F HN 0.169 nan 8.300 nan 0.000 0.498 68 G N -0.331 108.508 108.800 0.064 0.000 2.450 68 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 68 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 68 G C 2.007 176.747 174.900 -0.268 0.000 1.130 68 G CA 0.928 45.979 45.100 -0.080 0.000 0.760 68 G HN 0.510 nan 8.290 nan 0.000 0.557 69 G N -0.676 107.969 108.800 -0.259 0.000 2.484 69 G HA2 0.029 3.988 3.960 -0.002 0.000 0.218 69 G HA3 0.029 3.988 3.960 -0.002 0.000 0.218 69 G C 1.449 176.232 174.900 -0.196 0.000 1.130 69 G CA 0.797 45.743 45.100 -0.256 0.000 0.784 69 G HN 0.445 nan 8.290 nan 0.000 0.543 70 Y N 0.646 120.891 120.300 -0.091 0.000 2.301 70 Y HA 0.372 4.921 4.550 -0.002 0.000 0.295 70 Y C 2.964 178.741 175.900 -0.206 0.000 1.126 70 Y CA -0.297 57.737 58.100 -0.110 0.000 1.154 70 Y CB -1.059 37.379 38.460 -0.036 0.000 1.075 70 Y HN 0.166 nan 8.280 nan 0.000 0.534 71 A N 0.170 122.891 122.820 -0.165 0.000 1.986 71 A HA -0.288 4.032 4.320 -0.002 0.000 0.220 71 A C 2.228 179.549 177.584 -0.438 0.000 1.171 71 A CA 2.111 53.953 52.037 -0.324 0.000 0.640 71 A CB -0.743 17.987 19.000 -0.449 0.000 0.811 71 A HN 0.578 nan 8.150 nan 0.000 0.451 72 Q N -0.590 118.895 119.800 -0.525 0.000 2.096 72 Q HA -0.053 4.286 4.340 -0.002 0.000 0.197 72 Q C 1.603 177.546 176.000 -0.095 0.000 0.964 72 Q CA 1.340 56.984 55.803 -0.266 0.000 0.838 72 Q CB -0.011 28.637 28.738 -0.150 0.000 0.906 72 Q HN 0.563 nan 8.270 nan 0.000 0.444 73 S N -0.214 115.435 115.700 -0.085 0.000 2.660 73 S HA 0.101 4.571 4.470 -0.002 0.000 0.228 73 S C 0.798 175.364 174.600 -0.057 0.000 0.966 73 S CA 0.587 58.757 58.200 -0.051 0.000 0.940 73 S CB 0.022 63.199 63.200 -0.039 0.000 0.773 73 S HN 0.685 nan 8.310 nan 0.000 0.535 74 G N 1.313 110.076 108.800 -0.060 0.000 2.273 74 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.280 74 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.280 74 G C 0.421 175.278 174.900 -0.072 0.000 1.047 74 G CA 0.411 45.480 45.100 -0.053 0.000 0.869 74 G HN 0.552 nan 8.290 nan 0.000 0.502 75 L N -1.521 119.654 121.223 -0.081 0.000 2.513 75 L HA 0.411 4.750 4.340 -0.002 0.000 0.222 75 L C 1.287 178.115 176.870 -0.071 0.000 1.096 75 L CA 0.219 54.983 54.840 -0.128 0.000 0.857 75 L CB 0.077 42.007 42.059 -0.215 0.000 1.026 75 L HN 0.214 nan 8.230 nan 0.000 0.469 76 L N 0.210 121.405 121.223 -0.046 0.000 2.329 76 L HA 0.667 5.006 4.340 -0.002 0.000 0.279 76 L C 0.074 176.926 176.870 -0.029 0.000 1.014 76 L CA -0.622 54.191 54.840 -0.046 0.000 0.814 76 L CB 1.728 43.731 42.059 -0.094 0.000 1.257 76 L HN -0.098 nan 8.230 nan 0.000 0.424 77 A N 2.095 124.906 122.820 -0.015 0.000 2.316 77 A HA 0.299 4.618 4.320 -0.002 0.000 0.284 77 A C -0.056 177.537 177.584 0.014 0.000 1.115 77 A CA -0.421 51.617 52.037 0.001 0.000 0.812 77 A CB 0.645 19.648 19.000 0.006 0.000 1.064 77 A HN 0.786 nan 8.150 nan 0.000 0.489 78 E N 1.077 121.287 120.200 0.018 0.000 2.413 78 E HA 0.251 4.600 4.350 -0.002 0.000 0.263 78 E C 0.023 176.632 176.600 0.015 0.000 1.015 78 E CA -0.102 56.308 56.400 0.017 0.000 0.916 78 E CB 0.306 30.014 29.700 0.014 0.000 0.947 78 E HN 0.547 nan 8.360 nan 0.000 0.440 79 I N 0.534 121.097 120.570 -0.010 0.000 3.244 79 I HA 0.397 4.566 4.170 -0.002 0.000 0.314 79 I C -0.128 175.975 176.117 -0.025 0.000 1.043 79 I CA -0.639 60.651 61.300 -0.016 0.000 1.099 79 I CB 1.553 39.448 38.000 -0.175 0.000 1.449 79 I HN 0.366 nan 8.210 nan 0.000 0.625 80 T N -0.271 114.294 114.554 0.019 0.000 3.631 80 T HA 0.404 4.753 4.350 -0.002 0.000 0.256 80 T C -2.634 172.101 174.700 0.058 0.000 1.187 80 T CA -0.805 61.303 62.100 0.012 0.000 1.667 80 T CB -0.207 68.676 68.868 0.025 0.000 0.804 80 T HN 0.547 nan 8.240 nan 0.000 0.639 81 P HA 0.429 nan 4.420 nan 0.000 0.292 81 P C -0.411 176.953 177.300 0.107 0.000 1.287 81 P CA -0.366 62.851 63.100 0.196 0.000 0.800 81 P CB 0.835 32.790 31.700 0.425 0.000 0.945 82 D N 0.995 121.479 120.400 0.139 0.000 2.361 82 D HA 0.016 4.655 4.640 -0.002 0.000 0.239 82 D C 1.099 177.462 176.300 0.105 0.000 1.200 82 D CA -0.383 53.673 54.000 0.092 0.000 0.915 82 D CB 0.899 41.750 40.800 0.084 0.000 1.170 82 D HN 0.255 nan 8.370 nan 0.000 0.444 83 K N 0.270 120.699 120.400 0.048 0.000 2.209 83 K HA -0.178 4.141 4.320 -0.002 0.000 0.204 83 K C 1.926 178.569 176.600 0.071 0.000 1.048 83 K CA 1.131 57.436 56.287 0.029 0.000 0.940 83 K CB -0.300 32.204 32.500 0.008 0.000 0.729 83 K HN 0.539 nan 8.250 nan 0.000 0.451 84 A N 0.282 123.163 122.820 0.101 0.000 1.933 84 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 84 A C 1.920 179.614 177.584 0.183 0.000 1.175 84 A CA 1.263 53.370 52.037 0.117 0.000 0.628 84 A CB -0.599 18.466 19.000 0.109 0.000 0.814 84 A HN 0.525 nan 8.150 nan 0.000 0.444 85 F N -0.035 119.967 119.950 0.086 0.000 2.473 85 F HA -0.003 4.522 4.527 -0.002 0.000 0.294 85 F C 2.336 178.274 175.800 0.229 0.000 1.103 85 F CA 1.003 59.087 58.000 0.139 0.000 1.442 85 F CB -0.010 39.089 39.000 0.165 0.000 1.097 85 F HN 0.223 nan 8.300 nan 0.000 0.547 86 Q N -0.076 119.801 119.800 0.127 0.000 2.291 86 Q HA -0.178 4.161 4.340 -0.002 0.000 0.205 86 Q C 1.115 177.242 176.000 0.212 0.000 0.970 86 Q CA 1.240 57.145 55.803 0.171 0.000 0.876 86 Q CB -0.127 28.551 28.738 -0.100 0.000 0.935 86 Q HN 0.498 nan 8.270 nan 0.000 0.455 87 D N 0.188 120.623 120.400 0.058 0.000 2.333 87 D HA -0.026 4.613 4.640 -0.002 0.000 0.208 87 D C 1.286 177.540 176.300 -0.077 0.000 0.984 87 D CA 0.500 54.511 54.000 0.019 0.000 0.873 87 D CB 0.305 41.115 40.800 0.018 0.000 0.935 87 D HN 0.176 nan 8.370 nan 0.000 0.521 88 K N 0.345 120.657 120.400 -0.147 0.000 2.148 88 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 88 K C 1.840 178.245 176.600 -0.325 0.000 1.050 88 K CA 0.686 56.845 56.287 -0.212 0.000 0.942 88 K CB 0.183 32.555 32.500 -0.213 0.000 0.724 88 K HN 0.152 nan 8.250 nan 0.000 0.446 89 L N -1.747 119.240 121.223 -0.393 0.000 2.511 89 L HA 0.207 4.546 4.340 -0.002 0.000 0.184 89 L C 0.464 176.980 176.870 -0.590 0.000 1.382 89 L CA -0.329 54.213 54.840 -0.497 0.000 3.034 89 L CB -0.558 41.146 42.059 -0.592 0.000 2.913 89 L HN -0.118 nan 8.230 nan 0.000 1.071 90 Y N -1.340 118.723 120.300 -0.395 0.000 2.553 90 Y HA 0.297 4.845 4.550 -0.002 0.000 0.347 90 Y C -1.869 173.867 175.900 -0.272 0.000 1.019 90 Y CA -1.626 56.265 58.100 -0.348 0.000 1.032 90 Y CB 1.806 39.912 38.460 -0.591 0.000 1.284 90 Y HN 0.050 nan 8.280 nan 0.000 0.466 91 P HA -0.167 nan 4.420 nan 0.000 0.215 91 P C 1.381 178.764 177.300 0.139 0.000 1.157 91 P CA 1.569 64.768 63.100 0.165 0.000 0.863 91 P CB -0.027 31.795 31.700 0.203 0.000 0.787 92 F N -0.013 120.005 119.950 0.112 0.000 2.234 92 F HA -0.112 4.413 4.527 -0.002 0.000 0.299 92 F C 2.015 177.834 175.800 0.033 0.000 1.087 92 F CA 1.508 59.539 58.000 0.052 0.000 1.340 92 F CB -2.270 36.729 39.000 -0.001 0.000 1.031 92 F HN -0.097 nan 8.300 nan 0.000 0.500 93 T N -2.109 112.076 114.554 -0.615 0.000 2.614 93 T HA -0.288 4.061 4.350 -0.002 0.000 0.263 93 T C 1.723 176.338 174.700 -0.141 0.000 1.055 93 T CA 1.535 63.377 62.100 -0.429 0.000 1.162 93 T CB -1.536 66.975 68.868 -0.595 0.000 0.863 93 T HN 0.589 nan 8.240 nan 0.000 0.414 94 W N 2.169 123.402 121.300 -0.113 0.000 2.292 94 W HA -0.179 4.481 4.660 -0.000 0.000 0.304 94 W C 2.211 178.716 176.519 -0.023 0.000 1.228 94 W CA 0.789 58.101 57.345 -0.055 0.000 1.241 94 W CB -0.323 29.110 29.460 -0.046 0.000 1.142 94 W HN 0.333 nan 8.180 nan 0.000 0.520 95 D N -0.459 120.074 120.400 0.222 0.000 2.218 95 D HA -0.125 4.515 4.640 -0.002 0.000 0.204 95 D C 2.066 178.362 176.300 -0.007 0.000 0.976 95 D CA 1.544 55.618 54.000 0.124 0.000 0.853 95 D CB -0.649 40.195 40.800 0.073 0.000 0.939 95 D HN 0.156 nan 8.370 nan 0.000 0.481 96 A N 0.045 122.835 122.820 -0.050 0.000 2.206 96 A HA 0.037 4.356 4.320 -0.002 0.000 0.211 96 A C 1.542 179.069 177.584 -0.095 0.000 1.158 96 A CA 0.483 52.389 52.037 -0.218 0.000 0.761 96 A CB 0.180 18.961 19.000 -0.365 0.000 0.801 96 A HN 0.158 nan 8.150 nan 0.000 0.473 97 V N -0.476 119.496 119.914 0.097 0.000 3.070 97 V HA 0.210 4.329 4.120 -0.002 0.000 0.345 97 V C 0.212 176.462 176.094 0.261 0.000 1.403 97 V CA -0.258 62.170 62.300 0.214 0.000 1.155 97 V CB -1.035 30.942 31.823 0.257 0.000 1.140 97 V HN 0.635 nan 8.190 nan 0.000 0.505 98 R N -0.319 120.320 120.500 0.232 0.000 2.387 98 R HA 0.696 5.035 4.340 -0.002 0.000 0.314 98 R C -1.558 174.902 176.300 0.266 0.000 0.958 98 R CA -0.672 55.559 56.100 0.220 0.000 0.846 98 R CB 1.526 31.922 30.300 0.160 0.000 1.147 98 R HN 0.209 nan 8.270 nan 0.000 0.447 99 Y N 2.927 123.302 120.300 0.126 0.000 2.350 99 Y HA 0.259 4.808 4.550 -0.002 0.000 0.338 99 Y C -0.090 175.857 175.900 0.078 0.000 0.961 99 Y CA -0.556 57.614 58.100 0.117 0.000 1.100 99 Y CB 1.547 40.075 38.460 0.112 0.000 1.179 99 Y HN 0.988 nan 8.280 nan 0.000 0.454 100 N N 3.916 122.503 118.700 -0.187 0.000 2.741 100 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 100 N C 0.660 176.156 175.510 -0.022 0.000 1.115 100 N CA 0.736 53.732 53.050 -0.089 0.000 0.724 100 N CB -0.965 37.543 38.487 0.035 0.000 1.090 100 N HN 1.221 nan 8.380 nan 0.000 0.558 101 G N 0.172 108.962 108.800 -0.017 0.000 2.143 101 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.248 101 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.248 101 G C -0.203 174.700 174.900 0.005 0.000 0.991 101 G CA 1.025 46.117 45.100 -0.013 0.000 0.689 101 G HN 0.702 nan 8.290 nan 0.000 0.522 102 K N -0.358 120.067 120.400 0.041 0.000 2.501 102 K HA 0.751 5.070 4.320 -0.002 0.000 0.252 102 K C -0.141 176.493 176.600 0.058 0.000 0.934 102 K CA -1.479 54.825 56.287 0.028 0.000 0.797 102 K CB 2.030 34.548 32.500 0.029 0.000 1.270 102 K HN -0.066 nan 8.250 nan 0.000 0.431 103 L N 4.025 125.247 121.223 -0.002 0.000 2.499 103 L HA 0.067 4.407 4.340 -0.002 0.000 0.273 103 L C 1.138 178.043 176.870 0.058 0.000 1.195 103 L CA 0.380 55.232 54.840 0.020 0.000 0.882 103 L CB -0.365 41.608 42.059 -0.144 0.000 1.133 103 L HN 0.898 nan 8.230 nan 0.000 0.483 104 I N -0.269 120.383 120.570 0.137 0.000 4.288 104 I HA 0.581 4.750 4.170 -0.002 0.000 0.331 104 I C 0.608 176.814 176.117 0.149 0.000 1.322 104 I CA 0.021 61.400 61.300 0.131 0.000 1.149 104 I CB 0.563 38.664 38.000 0.168 0.000 1.112 104 I HN 0.489 nan 8.210 nan 0.000 0.403 105 A N -0.098 122.844 122.820 0.203 0.000 2.599 105 A HA 0.713 5.032 4.320 -0.002 0.000 0.290 105 A C -2.041 175.648 177.584 0.175 0.000 1.101 105 A CA -0.450 51.737 52.037 0.250 0.000 0.674 105 A CB 0.540 19.866 19.000 0.543 0.000 1.277 105 A HN 0.132 nan 8.150 nan 0.000 0.419 106 Y N 1.330 121.773 120.300 0.238 0.000 2.341 106 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 106 Y C -1.999 173.897 175.900 -0.006 0.000 0.997 106 Y CA -2.021 56.171 58.100 0.154 0.000 1.149 106 Y CB 1.182 39.743 38.460 0.167 0.000 1.171 106 Y HN 0.388 nan 8.280 nan 0.000 0.494 107 P HA 0.068 nan 4.420 nan 0.000 0.276 107 P C -0.009 177.270 177.300 -0.034 0.000 1.235 107 P CA 0.202 63.244 63.100 -0.097 0.000 0.772 107 P CB 1.518 33.042 31.700 -0.292 0.000 0.871 108 I N 1.778 122.372 120.570 0.040 0.000 3.649 108 I HA 0.237 4.406 4.170 -0.002 0.000 0.234 108 I C 1.316 177.485 176.117 0.086 0.000 1.053 108 I CA 0.305 61.666 61.300 0.102 0.000 1.538 108 I CB -1.423 36.709 38.000 0.220 0.000 1.445 108 I HN 0.290 nan 8.210 nan 0.000 0.464 109 A N 0.793 123.668 122.820 0.091 0.000 2.312 109 A HA 0.727 5.046 4.320 -0.002 0.000 0.310 109 A C -0.741 176.897 177.584 0.090 0.000 1.139 109 A CA -0.385 51.711 52.037 0.097 0.000 0.886 109 A CB 1.904 20.963 19.000 0.099 0.000 1.350 109 A HN 0.030 nan 8.150 nan 0.000 0.479 110 V N -0.778 119.204 119.914 0.114 0.000 3.040 110 V HA 0.680 4.799 4.120 -0.002 0.000 0.312 110 V C -1.172 175.000 176.094 0.130 0.000 1.115 110 V CA -0.423 61.962 62.300 0.141 0.000 0.998 110 V CB 2.075 34.015 31.823 0.196 0.000 1.042 110 V HN 0.995 nan 8.190 nan 0.000 0.433 111 E N 2.337 122.625 120.200 0.146 0.000 2.317 111 E HA 0.730 5.079 4.350 -0.002 0.000 0.270 111 E C -1.250 175.468 176.600 0.196 0.000 0.899 111 E CA -0.331 56.164 56.400 0.159 0.000 0.814 111 E CB 1.740 31.535 29.700 0.159 0.000 1.296 111 E HN 0.987 nan 8.360 nan 0.000 0.404 112 A N 4.370 127.271 122.820 0.135 0.000 2.449 112 A HA 0.546 4.866 4.320 -0.002 0.000 0.302 112 A C -0.970 176.610 177.584 -0.006 0.000 1.048 112 A CA -0.695 51.410 52.037 0.113 0.000 0.708 112 A CB 0.929 19.966 19.000 0.062 0.000 1.274 112 A HN 0.632 nan 8.150 nan 0.000 0.410 113 L N 1.751 122.957 121.223 -0.028 0.000 2.490 113 L HA 0.294 4.633 4.340 -0.002 0.000 0.274 113 L C 0.557 177.348 176.870 -0.131 0.000 1.201 113 L CA 0.425 55.158 54.840 -0.178 0.000 0.869 113 L CB 0.812 42.708 42.059 -0.271 0.000 1.123 113 L HN 0.731 nan 8.230 nan 0.000 0.484 114 S N 2.731 118.342 115.700 -0.148 0.000 2.632 114 S HA 0.503 4.972 4.470 -0.002 0.000 0.289 114 S C -0.899 173.660 174.600 -0.067 0.000 1.115 114 S CA -0.686 57.479 58.200 -0.059 0.000 0.889 114 S CB 2.089 65.309 63.200 0.034 0.000 1.116 114 S HN 0.425 nan 8.310 nan 0.000 0.486 115 L N 2.956 124.163 121.223 -0.027 0.000 2.260 115 L HA 0.530 4.869 4.340 -0.002 0.000 0.289 115 L C -1.493 175.400 176.870 0.038 0.000 1.057 115 L CA -0.269 54.553 54.840 -0.031 0.000 0.811 115 L CB -0.122 41.910 42.059 -0.045 0.000 1.184 115 L HN 0.641 nan 8.230 nan 0.000 0.429 116 I N 6.912 127.447 120.570 -0.059 0.000 2.330 116 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 116 I C -0.654 175.391 176.117 -0.119 0.000 1.001 116 I CA -0.688 60.538 61.300 -0.124 0.000 1.193 116 I CB 1.021 38.866 38.000 -0.259 0.000 1.345 116 I HN 0.486 nan 8.210 nan 0.000 0.461 117 Y N 3.756 124.104 120.300 0.079 0.000 2.549 117 Y HA 0.573 5.122 4.550 -0.001 0.000 0.339 117 Y C -0.354 175.810 175.900 0.439 0.000 1.053 117 Y CA -1.526 56.701 58.100 0.212 0.000 1.105 117 Y CB 0.736 39.251 38.460 0.093 0.000 1.258 117 Y HN 0.402 nan 8.280 nan 0.000 0.478 118 N N 1.905 120.945 118.700 0.566 0.000 2.437 118 N HA 0.161 4.900 4.740 -0.002 0.000 0.243 118 N C -0.104 175.565 175.510 0.265 0.000 1.041 118 N CA -0.329 52.892 53.050 0.285 0.000 0.940 118 N CB 0.930 39.455 38.487 0.063 0.000 1.133 118 N HN 0.797 nan 8.380 nan 0.000 0.506 119 K N 1.484 122.017 120.400 0.222 0.000 2.360 119 K HA -0.095 4.224 4.320 -0.002 0.000 0.201 119 K C 0.455 177.121 176.600 0.109 0.000 1.046 119 K CA 0.910 57.328 56.287 0.218 0.000 0.945 119 K CB 0.360 32.946 32.500 0.143 0.000 0.750 119 K HN 0.444 nan 8.250 nan 0.000 0.464 120 D N 0.592 121.033 120.400 0.068 0.000 2.091 120 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 120 D C 1.488 177.808 176.300 0.034 0.000 0.980 120 D CA 1.065 55.084 54.000 0.032 0.000 0.831 120 D CB 0.067 40.870 40.800 0.005 0.000 0.987 120 D HN 0.126 nan 8.370 nan 0.000 0.460 121 L N -1.396 119.852 121.223 0.042 0.000 2.529 121 L HA 0.317 4.657 4.340 -0.002 0.000 0.223 121 L C 0.177 177.077 176.870 0.051 0.000 1.113 121 L CA 0.194 55.058 54.840 0.039 0.000 0.861 121 L CB -0.306 41.772 42.059 0.032 0.000 1.012 121 L HN -0.118 nan 8.230 nan 0.000 0.461 122 L N 0.964 122.235 121.223 0.081 0.000 2.514 122 L HA 0.556 4.895 4.340 -0.002 0.000 0.257 122 L C -2.294 174.621 176.870 0.075 0.000 1.101 122 L CA -1.414 53.465 54.840 0.065 0.000 0.911 122 L CB 1.539 43.645 42.059 0.079 0.000 1.162 122 L HN -0.192 nan 8.230 nan 0.000 0.477 123 P HA 0.051 nan 4.420 nan 0.000 0.218 123 P C -0.301 176.968 177.300 -0.052 0.000 1.152 123 P CA 0.879 63.999 63.100 0.033 0.000 0.826 123 P CB 0.311 32.020 31.700 0.015 0.000 0.790 124 N N 0.627 119.262 118.700 -0.109 0.000 2.626 124 N HA 0.221 4.960 4.740 -0.002 0.000 0.242 124 N C -2.502 172.854 175.510 -0.256 0.000 1.005 124 N CA -1.303 51.639 53.050 -0.180 0.000 0.905 124 N CB 1.032 39.453 38.487 -0.110 0.000 1.128 124 N HN 0.128 nan 8.380 nan 0.000 0.512 125 P HA 0.198 nan 4.420 nan 0.000 0.272 125 P C -2.446 174.689 177.300 -0.274 0.000 1.223 125 P CA -0.762 62.067 63.100 -0.451 0.000 0.784 125 P CB -0.094 31.112 31.700 -0.823 0.000 0.923 126 P HA 0.123 nan 4.420 nan 0.000 0.269 126 P C 0.464 177.663 177.300 -0.167 0.000 1.209 126 P CA -0.097 62.905 63.100 -0.163 0.000 0.776 126 P CB 0.962 32.570 31.700 -0.154 0.000 0.876 127 K N 0.180 120.507 120.400 -0.122 0.000 2.379 127 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 127 K C 0.694 177.244 176.600 -0.084 0.000 1.031 127 K CA 0.781 57.007 56.287 -0.100 0.000 1.037 127 K CB 0.200 32.657 32.500 -0.073 0.000 0.824 127 K HN 0.636 nan 8.250 nan 0.000 0.516 128 T N -3.433 111.071 114.554 -0.083 0.000 2.887 128 T HA 0.273 4.622 4.350 -0.002 0.000 0.292 128 T C 0.186 174.867 174.700 -0.031 0.000 1.087 128 T CA -0.815 61.272 62.100 -0.023 0.000 1.009 128 T CB 0.820 69.686 68.868 -0.003 0.000 1.203 128 T HN 0.076 nan 8.240 nan 0.000 0.518 129 W N 0.357 121.640 121.300 -0.029 0.000 3.047 129 W HA 0.241 4.900 4.660 -0.001 0.000 0.250 129 W C 1.724 178.309 176.519 0.111 0.000 1.314 129 W CA 0.006 57.366 57.345 0.024 0.000 1.540 129 W CB -0.164 29.260 29.460 -0.059 0.000 1.127 129 W HN 0.761 nan 8.180 nan 0.000 0.679 130 E N 0.045 120.379 120.200 0.223 0.000 2.299 130 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 130 E C 1.351 178.060 176.600 0.181 0.000 0.998 130 E CA 0.901 57.445 56.400 0.240 0.000 0.851 130 E CB -0.051 29.704 29.700 0.092 0.000 0.795 130 E HN 0.180 nan 8.360 nan 0.000 0.492 131 E N -0.134 120.126 120.200 0.099 0.000 2.479 131 E HA 0.048 4.398 4.350 -0.002 0.000 0.193 131 E C 1.245 177.856 176.600 0.019 0.000 1.049 131 E CA 0.068 56.490 56.400 0.036 0.000 0.870 131 E CB 0.121 29.819 29.700 -0.003 0.000 0.944 131 E HN 0.171 nan 8.360 nan 0.000 0.492 132 I N 1.963 122.579 120.570 0.075 0.000 2.286 132 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 132 I C -0.730 175.347 176.117 -0.068 0.000 1.115 132 I CA 1.029 62.362 61.300 0.056 0.000 1.392 132 I CB -2.271 35.835 38.000 0.177 0.000 1.065 132 I HN 0.081 nan 8.210 nan 0.000 0.418 133 P HA -0.102 nan 4.420 nan 0.000 0.217 133 P C 1.648 178.652 177.300 -0.493 0.000 1.150 133 P CA 1.823 64.466 63.100 -0.761 0.000 0.832 133 P CB 0.117 31.531 31.700 -0.476 0.000 0.787 134 A N -0.189 122.521 122.820 -0.183 0.000 1.898 134 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 134 A C 2.207 179.753 177.584 -0.062 0.000 1.181 134 A CA 1.280 53.266 52.037 -0.086 0.000 0.620 134 A CB -1.567 17.412 19.000 -0.035 0.000 0.819 134 A HN 0.139 nan 8.150 nan 0.000 0.442 135 L N 0.111 121.301 121.223 -0.056 0.000 2.156 135 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 135 L C 1.814 178.681 176.870 -0.005 0.000 1.095 135 L CA 2.412 57.238 54.840 -0.023 0.000 0.770 135 L CB -0.552 41.496 42.059 -0.017 0.000 0.914 135 L HN 0.529 nan 8.230 nan 0.000 0.439 136 D N -1.066 119.324 120.400 -0.017 0.000 2.149 136 D HA -0.218 4.421 4.640 -0.002 0.000 0.201 136 D C 2.218 178.557 176.300 0.065 0.000 0.972 136 D CA 0.837 54.862 54.000 0.042 0.000 0.835 136 D CB -0.025 40.827 40.800 0.087 0.000 0.966 136 D HN 0.092 nan 8.370 nan 0.000 0.476 137 K N 0.983 121.417 120.400 0.056 0.000 2.057 137 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 137 K C 2.000 178.625 176.600 0.042 0.000 1.049 137 K CA 1.362 57.691 56.287 0.070 0.000 0.931 137 K CB -0.233 32.310 32.500 0.071 0.000 0.714 137 K HN 0.282 nan 8.250 nan 0.000 0.440 138 E N 0.198 120.413 120.200 0.025 0.000 2.077 138 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 138 E C 2.124 178.739 176.600 0.024 0.000 0.989 138 E CA 0.649 57.060 56.400 0.019 0.000 0.800 138 E CB 0.113 29.819 29.700 0.010 0.000 0.746 138 E HN 0.205 nan 8.360 nan 0.000 0.452 139 L N 0.758 121.999 121.223 0.030 0.000 2.109 139 L HA -0.103 4.237 4.340 -0.002 0.000 0.207 139 L C 2.298 179.190 176.870 0.037 0.000 1.086 139 L CA 1.150 56.011 54.840 0.035 0.000 0.760 139 L CB -0.653 41.433 42.059 0.045 0.000 0.910 139 L HN 0.127 nan 8.230 nan 0.000 0.437 140 K N 0.148 120.574 120.400 0.043 0.000 2.360 140 K HA -0.094 4.225 4.320 -0.002 0.000 0.201 140 K C 1.978 178.596 176.600 0.029 0.000 1.046 140 K CA 0.993 57.304 56.287 0.040 0.000 0.945 140 K CB -0.014 32.515 32.500 0.049 0.000 0.750 140 K HN 0.253 nan 8.250 nan 0.000 0.464 141 A N 1.952 124.788 122.820 0.026 0.000 1.898 141 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 141 A C 1.625 179.219 177.584 0.017 0.000 1.181 141 A CA 1.403 53.452 52.037 0.020 0.000 0.620 141 A CB -0.192 18.818 19.000 0.018 0.000 0.819 141 A HN 0.382 nan 8.150 nan 0.000 0.442 142 K N -1.002 119.408 120.400 0.018 0.000 2.500 142 K HA 0.379 4.698 4.320 -0.002 0.000 0.206 142 K C 0.677 177.286 176.600 0.015 0.000 1.034 142 K CA 0.359 56.655 56.287 0.014 0.000 1.179 142 K CB -0.396 32.112 32.500 0.013 0.000 0.884 142 K HN 0.710 nan 8.250 nan 0.000 0.493 143 G N 1.887 110.697 108.800 0.018 0.000 2.246 143 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.273 143 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.273 143 G C -0.482 174.431 174.900 0.022 0.000 1.055 143 G CA 0.176 45.287 45.100 0.018 0.000 0.851 143 G HN 0.311 nan 8.290 nan 0.000 0.500 144 K N -0.539 119.878 120.400 0.029 0.000 2.395 144 K HA 0.805 5.124 4.320 -0.002 0.000 0.245 144 K C 0.043 176.674 176.600 0.051 0.000 1.017 144 K CA -0.164 56.146 56.287 0.038 0.000 0.852 144 K CB 1.979 34.501 32.500 0.036 0.000 1.311 144 K HN 0.665 nan 8.250 nan 0.000 0.452 145 S N -1.388 114.352 115.700 0.066 0.000 2.526 145 S HA 0.576 5.045 4.470 -0.002 0.000 0.293 145 S C 0.590 175.247 174.600 0.095 0.000 1.092 145 S CA -0.470 57.778 58.200 0.080 0.000 0.980 145 S CB 1.907 65.157 63.200 0.083 0.000 1.048 145 S HN 0.601 nan 8.310 nan 0.000 0.483 146 A N 1.527 124.402 122.820 0.091 0.000 1.872 146 A HA 0.373 4.692 4.320 -0.002 0.000 0.214 146 A C 0.571 178.223 177.584 0.114 0.000 1.187 146 A CA 1.073 53.162 52.037 0.088 0.000 0.614 146 A CB -0.529 18.507 19.000 0.060 0.000 0.826 146 A HN 0.958 nan 8.150 nan 0.000 0.442 147 L N -1.444 119.860 121.223 0.135 0.000 2.422 147 L HA 0.728 5.068 4.340 -0.002 0.000 0.264 147 L C -1.168 175.811 176.870 0.180 0.000 0.984 147 L CA -0.205 54.742 54.840 0.178 0.000 0.819 147 L CB 2.041 44.231 42.059 0.220 0.000 1.330 147 L HN 0.231 nan 8.230 nan 0.000 0.410 148 M N 6.190 125.919 119.600 0.214 0.000 2.284 148 M HA 0.353 4.832 4.480 -0.002 0.000 0.229 148 M C -1.774 174.663 176.300 0.229 0.000 0.984 148 M CA -0.142 55.249 55.300 0.153 0.000 1.016 148 M CB 1.513 34.192 32.600 0.132 0.000 2.379 148 M HN 0.648 nan 8.290 nan 0.000 0.459 149 F N 1.403 121.398 119.950 0.075 0.000 2.664 149 F HA 0.636 5.162 4.527 -0.002 0.000 0.317 149 F C -0.336 175.466 175.800 0.003 0.000 1.108 149 F CA -1.168 56.860 58.000 0.047 0.000 0.957 149 F CB 0.854 39.909 39.000 0.090 0.000 1.365 149 F HN 0.452 nan 8.300 nan 0.000 0.475 150 N N 2.041 120.805 118.700 0.107 0.000 2.416 150 N HA 0.145 4.885 4.740 -0.002 0.000 0.271 150 N C 0.246 175.756 175.510 0.001 0.000 1.245 150 N CA 0.061 53.058 53.050 -0.088 0.000 0.940 150 N CB 0.302 38.553 38.487 -0.394 0.000 1.175 150 N HN 0.787 nan 8.380 nan 0.000 0.483 151 L N 1.836 122.997 121.223 -0.105 0.000 2.509 151 L HA 0.063 4.402 4.340 -0.002 0.000 0.222 151 L C 1.478 178.378 176.870 0.050 0.000 1.123 151 L CA 0.209 55.025 54.840 -0.040 0.000 0.856 151 L CB -0.115 41.855 42.059 -0.150 0.000 0.985 151 L HN 0.459 nan 8.230 nan 0.000 0.456 152 Q N 0.231 120.049 119.800 0.030 0.000 2.488 152 Q HA 0.062 4.401 4.340 -0.002 0.000 0.211 152 Q C 0.009 176.070 176.000 0.102 0.000 0.967 152 Q CA 0.743 56.576 55.803 0.049 0.000 0.926 152 Q CB 0.141 28.895 28.738 0.027 0.000 0.992 152 Q HN 0.375 nan 8.270 nan 0.000 0.506 153 E N 0.547 120.851 120.200 0.174 0.000 2.218 153 E HA 0.184 4.534 4.350 -0.002 0.000 0.263 153 E C -1.869 174.975 176.600 0.407 0.000 0.879 153 E CA -2.076 54.491 56.400 0.278 0.000 0.762 153 E CB 2.100 32.011 29.700 0.352 0.000 1.166 153 E HN -0.145 nan 8.360 nan 0.000 0.415 154 P HA -0.181 nan 4.420 nan 0.000 0.218 154 P C 1.329 179.023 177.300 0.656 0.000 1.149 154 P CA 0.942 64.341 63.100 0.499 0.000 0.817 154 P CB 0.206 32.243 31.700 0.562 0.000 0.785 155 Y N 0.300 120.801 120.300 0.335 0.000 2.274 155 Y HA -0.139 4.410 4.550 -0.002 0.000 0.290 155 Y C 1.948 177.951 175.900 0.172 0.000 1.145 155 Y CA 1.074 59.302 58.100 0.213 0.000 1.203 155 Y CB -1.157 37.138 38.460 -0.275 0.000 0.984 155 Y HN -0.225 nan 8.280 nan 0.000 0.533 156 F N -0.478 119.553 119.950 0.135 0.000 2.335 156 F HA -0.068 4.458 4.527 -0.002 0.000 0.296 156 F C 2.550 178.430 175.800 0.133 0.000 1.091 156 F CA 1.640 59.654 58.000 0.025 0.000 1.399 156 F CB -0.748 38.355 39.000 0.173 0.000 1.067 156 F HN 0.076 nan 8.300 nan 0.000 0.520 157 T N -3.308 111.535 114.554 0.482 0.000 3.067 157 T HA -0.159 4.190 4.350 -0.002 0.000 0.257 157 T C 1.868 176.708 174.700 0.233 0.000 1.105 157 T CA 0.076 62.411 62.100 0.392 0.000 1.104 157 T CB -0.710 68.379 68.868 0.368 0.000 0.925 157 T HN 0.507 nan 8.240 nan 0.000 0.498 158 W N 2.804 124.184 121.300 0.132 0.000 2.363 158 W HA -0.030 4.629 4.660 -0.002 0.000 0.296 158 W C -1.728 174.736 176.519 -0.092 0.000 1.212 158 W CA 0.679 58.064 57.345 0.067 0.000 1.260 158 W CB -0.947 28.647 29.460 0.222 0.000 1.131 158 W HN 0.293 nan 8.180 nan 0.000 0.530 159 P HA -0.221 nan 4.420 nan 0.000 0.217 159 P C 2.049 179.138 177.300 -0.351 0.000 1.148 159 P CA 1.693 64.664 63.100 -0.214 0.000 0.828 159 P CB -0.417 31.231 31.700 -0.086 0.000 0.783 160 L N -1.402 119.567 121.223 -0.424 0.000 2.049 160 L HA -0.071 4.268 4.340 -0.002 0.000 0.203 160 L C 2.287 178.731 176.870 -0.711 0.000 1.074 160 L CA 1.264 55.681 54.840 -0.705 0.000 0.749 160 L CB -0.546 41.015 42.059 -0.830 0.000 0.907 160 L HN -0.113 nan 8.230 nan 0.000 0.439 161 I N 0.298 120.500 120.570 -0.615 0.000 2.151 161 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 161 I C 2.305 177.965 176.117 -0.760 0.000 1.080 161 I CA 1.476 62.396 61.300 -0.633 0.000 1.339 161 I CB -0.369 37.309 38.000 -0.536 0.000 1.039 161 I HN 0.251 nan 8.210 nan 0.000 0.409 162 A N 0.165 122.348 122.820 -1.062 0.000 2.278 162 A HA 0.361 4.681 4.320 -0.002 0.000 0.212 162 A C 2.256 179.582 177.584 -0.430 0.000 1.213 162 A CA 0.816 52.353 52.037 -0.833 0.000 0.840 162 A CB -0.477 17.850 19.000 -1.120 0.000 0.866 162 A HN 0.395 nan 8.150 nan 0.000 0.489 163 A N 0.314 122.896 122.820 -0.397 0.000 1.873 163 A HA -0.131 4.189 4.320 -0.002 0.000 0.215 163 A C 1.895 179.440 177.584 -0.064 0.000 1.186 163 A CA 1.907 53.821 52.037 -0.206 0.000 0.616 163 A CB -0.376 18.494 19.000 -0.217 0.000 0.823 163 A HN 0.468 nan 8.150 nan 0.000 0.442 164 D N -1.870 118.515 120.400 -0.025 0.000 2.120 164 D HA 0.130 4.769 4.640 -0.002 0.000 0.202 164 D C 1.521 177.828 176.300 0.012 0.000 0.972 164 D CA 2.032 56.069 54.000 0.062 0.000 0.837 164 D CB -0.016 40.878 40.800 0.157 0.000 0.989 164 D HN 0.359 nan 8.370 nan 0.000 0.469 165 G N -1.382 107.413 108.800 -0.008 0.000 3.163 165 G HA2 0.190 4.149 3.960 -0.002 0.000 0.152 165 G HA3 0.190 4.149 3.960 -0.002 0.000 0.152 165 G C 0.754 175.734 174.900 0.134 0.000 1.379 165 G CA 0.216 45.346 45.100 0.051 0.000 0.789 165 G HN 0.476 nan 8.290 nan 0.000 0.960 166 G N 0.400 109.207 108.800 0.013 0.000 2.559 166 G HA2 0.484 4.443 3.960 -0.002 0.000 0.235 166 G HA3 0.484 4.443 3.960 -0.002 0.000 0.235 166 G C -0.387 174.625 174.900 0.187 0.000 1.266 166 G CA 0.734 45.835 45.100 0.002 0.000 0.847 166 G HN 1.146 nan 8.290 nan 0.000 0.583 167 Y N -2.287 118.116 120.300 0.172 0.000 2.565 167 Y HA 0.648 5.197 4.550 -0.002 0.000 0.330 167 Y C 0.574 176.673 175.900 0.332 0.000 1.150 167 Y CA -0.827 57.459 58.100 0.309 0.000 1.055 167 Y CB 0.571 39.141 38.460 0.183 0.000 1.337 167 Y HN 0.714 nan 8.280 nan 0.000 0.457 168 A N 2.278 125.281 122.820 0.306 0.000 1.824 168 A HA 0.228 4.547 4.320 -0.002 0.000 0.215 168 A C -0.139 177.082 177.584 -0.605 0.000 1.209 168 A CA 1.545 53.352 52.037 -0.383 0.000 0.614 168 A CB -0.535 17.968 19.000 -0.829 0.000 0.852 168 A HN 0.608 nan 8.150 nan 0.000 0.447 169 F N -2.588 117.464 119.950 0.171 0.000 2.603 169 F HA 0.582 5.108 4.527 -0.002 0.000 0.317 169 F C -0.059 176.068 175.800 0.546 0.000 1.066 169 F CA -1.156 57.017 58.000 0.290 0.000 0.941 169 F CB 1.521 40.611 39.000 0.150 0.000 1.291 169 F HN -0.133 nan 8.300 nan 0.000 0.472 170 K N 1.417 122.223 120.400 0.677 0.000 2.284 170 K HA 0.185 4.504 4.320 -0.002 0.000 0.287 170 K C -1.426 175.366 176.600 0.320 0.000 1.081 170 K CA -0.300 56.245 56.287 0.430 0.000 0.910 170 K CB -0.306 32.370 32.500 0.293 0.000 1.088 170 K HN 0.507 nan 8.250 nan 0.000 0.478 171 Y N 4.072 124.404 120.300 0.053 0.000 2.584 171 Y HA 0.172 4.722 4.550 -0.001 0.000 0.351 171 Y C -0.486 175.300 175.900 -0.189 0.000 1.030 171 Y CA 0.126 58.035 58.100 -0.319 0.000 1.332 171 Y CB 0.496 38.668 38.460 -0.479 0.000 1.148 171 Y HN 0.495 nan 8.280 nan 0.000 0.528 172 E N 7.229 127.109 120.200 -0.533 0.000 2.141 172 E HA 0.114 4.463 4.350 -0.002 0.000 0.259 172 E C -0.303 175.966 176.600 -0.553 0.000 0.883 172 E CA -0.338 55.806 56.400 -0.427 0.000 0.744 172 E CB 0.490 30.076 29.700 -0.191 0.000 1.150 172 E HN 0.919 nan 8.360 nan 0.000 0.420 173 N N 2.026 120.393 118.700 -0.556 0.000 2.716 173 N HA -0.290 4.449 4.740 -0.002 0.000 0.250 173 N C 0.571 175.833 175.510 -0.413 0.000 1.033 173 N CA 0.775 53.587 53.050 -0.397 0.000 0.727 173 N CB -1.645 36.714 38.487 -0.214 0.000 0.950 173 N HN 0.751 nan 8.380 nan 0.000 0.541 174 G N -0.884 107.483 108.800 -0.722 0.000 2.160 174 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 174 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 174 G C -0.073 174.694 174.900 -0.222 0.000 1.022 174 G CA 0.762 45.689 45.100 -0.288 0.000 0.741 174 G HN 0.832 nan 8.290 nan 0.000 0.508 175 K N -0.347 119.820 120.400 -0.388 0.000 2.987 175 K HA 0.429 4.748 4.320 -0.002 0.000 0.224 175 K C -0.015 176.499 176.600 -0.143 0.000 1.209 175 K CA -0.882 55.292 56.287 -0.188 0.000 0.971 175 K CB -0.232 32.173 32.500 -0.158 0.000 1.252 175 K HN 0.168 nan 8.250 nan 0.000 0.580 176 Y N 1.354 121.643 120.300 -0.018 0.000 2.910 176 Y HA -0.153 4.396 4.550 -0.002 0.000 0.358 176 Y C 0.869 176.768 175.900 -0.002 0.000 1.293 176 Y CA 0.881 59.011 58.100 0.050 0.000 1.630 176 Y CB 0.194 38.672 38.460 0.031 0.000 1.178 176 Y HN 0.457 nan 8.280 nan 0.000 0.550 177 D N 5.387 125.893 120.400 0.178 0.000 2.498 177 D HA -0.005 4.634 4.640 -0.002 0.000 0.229 177 D C 1.202 177.628 176.300 0.210 0.000 1.188 177 D CA -0.034 54.051 54.000 0.141 0.000 1.028 177 D CB -0.313 40.557 40.800 0.115 0.000 1.087 177 D HN 0.597 nan 8.370 nan 0.000 0.510 178 I N 0.511 121.157 120.570 0.126 0.000 2.185 178 I HA -0.233 3.936 4.170 -0.002 0.000 0.246 178 I C 1.047 177.311 176.117 0.245 0.000 1.088 178 I CA 1.188 62.549 61.300 0.102 0.000 1.347 178 I CB -0.319 37.645 38.000 -0.059 0.000 1.041 178 I HN 0.013 nan 8.210 nan 0.000 0.415 179 K N 1.841 122.339 120.400 0.164 0.000 2.480 179 K HA 0.064 4.383 4.320 -0.002 0.000 0.241 179 K C -0.438 176.264 176.600 0.169 0.000 1.261 179 K CA 0.216 56.593 56.287 0.151 0.000 1.193 179 K CB -0.178 32.380 32.500 0.096 0.000 1.598 179 K HN 0.312 nan 8.250 nan 0.000 0.278 180 D N 0.934 121.469 120.400 0.225 0.000 3.719 180 D HA -0.013 4.626 4.640 -0.002 0.000 0.292 180 D C -0.688 175.725 176.300 0.187 0.000 1.511 180 D CA -0.143 53.995 54.000 0.230 0.000 0.760 180 D CB 0.347 41.323 40.800 0.293 0.000 1.333 180 D HN -0.071 nan 8.370 nan 0.000 0.684 181 V N 0.302 120.259 119.914 0.072 0.000 2.694 181 V HA 0.456 4.575 4.120 -0.002 0.000 0.306 181 V C 1.621 177.531 176.094 -0.307 0.000 1.054 181 V CA 0.594 62.817 62.300 -0.128 0.000 1.161 181 V CB 1.281 33.050 31.823 -0.090 0.000 0.916 181 V HN 0.378 nan 8.190 nan 0.000 0.490 182 G N 2.619 111.057 108.800 -0.604 0.000 4.757 182 G HA2 0.413 4.372 3.960 -0.002 0.000 0.303 182 G HA3 0.413 4.372 3.960 -0.002 0.000 0.303 182 G C 0.158 174.871 174.900 -0.311 0.000 1.318 182 G CA 0.184 44.789 45.100 -0.826 0.000 1.020 182 G HN 0.969 nan 8.290 nan 0.000 0.589 183 V N -2.824 117.014 119.914 -0.127 0.000 3.063 183 V HA 0.410 4.529 4.120 -0.002 0.000 0.379 183 V C 0.149 176.214 176.094 -0.048 0.000 1.310 183 V CA -0.249 62.041 62.300 -0.017 0.000 1.333 183 V CB 0.281 32.113 31.823 0.015 0.000 1.331 183 V HN 0.095 nan 8.190 nan 0.000 0.527 184 D N 0.719 121.080 120.400 -0.065 0.000 2.212 184 D HA 0.089 4.728 4.640 -0.002 0.000 0.311 184 D C 0.538 176.825 176.300 -0.022 0.000 1.091 184 D CA 0.416 54.393 54.000 -0.038 0.000 0.910 184 D CB 0.322 41.103 40.800 -0.031 0.000 1.707 184 D HN 0.679 nan 8.370 nan 0.000 0.522 185 N N 1.504 120.194 118.700 -0.017 0.000 2.294 185 N HA 0.012 4.751 4.740 -0.002 0.000 0.248 185 N C 1.056 176.573 175.510 0.011 0.000 1.242 185 N CA 0.778 53.838 53.050 0.018 0.000 0.848 185 N CB 0.499 39.025 38.487 0.065 0.000 1.084 185 N HN -0.003 nan 8.380 nan 0.000 0.457 186 A N 2.218 125.051 122.820 0.021 0.000 2.009 186 A HA -0.198 4.121 4.320 -0.002 0.000 0.222 186 A C 2.151 179.748 177.584 0.022 0.000 1.175 186 A CA 2.243 54.293 52.037 0.022 0.000 0.651 186 A CB -1.597 17.419 19.000 0.027 0.000 0.815 186 A HN 0.879 nan 8.150 nan 0.000 0.459 187 G N -0.926 107.887 108.800 0.021 0.000 2.440 187 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.218 187 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.218 187 G C 1.695 176.558 174.900 -0.061 0.000 1.154 187 G CA 1.422 46.528 45.100 0.009 0.000 0.767 187 G HN 0.922 nan 8.290 nan 0.000 0.552 188 A N 0.210 122.982 122.820 -0.079 0.000 1.970 188 A HA 0.175 4.494 4.320 -0.002 0.000 0.216 188 A C 2.281 179.804 177.584 -0.102 0.000 1.170 188 A CA 1.643 53.597 52.037 -0.138 0.000 0.645 188 A CB -0.180 18.756 19.000 -0.106 0.000 0.816 188 A HN 0.355 nan 8.150 nan 0.000 0.447 189 K N -0.248 120.123 120.400 -0.049 0.000 2.031 189 K HA 0.023 4.342 4.320 -0.002 0.000 0.205 189 K C 2.301 178.895 176.600 -0.009 0.000 1.049 189 K CA 1.029 57.301 56.287 -0.026 0.000 0.939 189 K CB -0.261 32.236 32.500 -0.005 0.000 0.717 189 K HN 0.395 nan 8.250 nan 0.000 0.438 190 A N 1.204 124.038 122.820 0.024 0.000 1.972 190 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 190 A C 2.298 179.911 177.584 0.049 0.000 1.169 190 A CA 1.856 53.956 52.037 0.106 0.000 0.635 190 A CB -1.075 18.037 19.000 0.186 0.000 0.810 190 A HN 0.430 nan 8.150 nan 0.000 0.446 191 G N -0.000 108.695 108.800 -0.175 0.000 2.511 191 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 191 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 191 G C 1.482 176.177 174.900 -0.342 0.000 1.218 191 G CA 1.175 45.944 45.100 -0.552 0.000 0.788 191 G HN 0.491 nan 8.290 nan 0.000 0.560 192 L N 0.917 122.022 121.223 -0.197 0.000 2.131 192 L HA -0.008 4.332 4.340 -0.002 0.000 0.210 192 L C 2.980 179.823 176.870 -0.046 0.000 1.092 192 L CA 2.301 57.077 54.840 -0.107 0.000 0.759 192 L CB -0.652 41.366 42.059 -0.069 0.000 0.903 192 L HN 0.228 nan 8.230 nan 0.000 0.435 193 T N -0.812 113.735 114.554 -0.012 0.000 2.684 193 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 193 T C 1.622 176.358 174.700 0.061 0.000 1.036 193 T CA 1.999 64.118 62.100 0.032 0.000 1.148 193 T CB -0.578 68.332 68.868 0.069 0.000 0.863 193 T HN 0.378 nan 8.240 nan 0.000 0.436 194 F N 1.256 121.180 119.950 -0.044 0.000 2.134 194 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 194 F C 2.028 177.810 175.800 -0.031 0.000 1.097 194 F CA 0.792 58.793 58.000 0.002 0.000 1.264 194 F CB -0.394 38.615 39.000 0.016 0.000 1.001 194 F HN 0.024 nan 8.300 nan 0.000 0.479 195 L N -0.158 121.106 121.223 0.067 0.000 1.989 195 L HA -0.191 4.149 4.340 -0.002 0.000 0.211 195 L C 2.187 179.036 176.870 -0.035 0.000 1.071 195 L CA 1.753 56.605 54.840 0.021 0.000 0.749 195 L CB -0.874 41.178 42.059 -0.011 0.000 0.890 195 L HN 0.037 nan 8.230 nan 0.000 0.431 196 V N -0.425 119.463 119.914 -0.043 0.000 2.515 196 V HA -0.260 3.859 4.120 -0.002 0.000 0.250 196 V C 2.138 178.185 176.094 -0.079 0.000 1.058 196 V CA 1.795 64.064 62.300 -0.052 0.000 1.064 196 V CB -0.833 30.967 31.823 -0.038 0.000 0.675 196 V HN 0.446 nan 8.190 nan 0.000 0.461 197 D N 0.253 120.585 120.400 -0.114 0.000 2.117 197 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 197 D C 2.091 178.292 176.300 -0.166 0.000 0.987 197 D CA 1.147 55.056 54.000 -0.150 0.000 0.829 197 D CB -0.209 40.471 40.800 -0.200 0.000 0.961 197 D HN 0.331 nan 8.370 nan 0.000 0.460 198 L N 0.076 121.188 121.223 -0.186 0.000 2.131 198 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 198 L C 2.203 179.039 176.870 -0.056 0.000 1.092 198 L CA 0.682 55.482 54.840 -0.067 0.000 0.759 198 L CB -0.365 41.695 42.059 0.002 0.000 0.903 198 L HN 0.111 nan 8.230 nan 0.000 0.435 199 I N -0.135 120.394 120.570 -0.068 0.000 2.315 199 I HA -0.261 3.909 4.170 -0.002 0.000 0.248 199 I C 2.650 178.715 176.117 -0.085 0.000 1.117 199 I CA 1.154 62.414 61.300 -0.067 0.000 1.404 199 I CB -0.216 37.748 38.000 -0.061 0.000 1.071 199 I HN 0.174 nan 8.210 nan 0.000 0.419 200 K N 1.406 121.749 120.400 -0.096 0.000 2.001 200 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 200 K C 1.794 178.310 176.600 -0.141 0.000 1.048 200 K CA 1.743 57.971 56.287 -0.099 0.000 0.932 200 K CB -0.074 32.376 32.500 -0.083 0.000 0.715 200 K HN 0.101 nan 8.250 nan 0.000 0.437 201 N N 0.748 119.324 118.700 -0.207 0.000 2.513 201 N HA -0.093 4.646 4.740 -0.002 0.000 0.187 201 N C -0.462 174.782 175.510 -0.444 0.000 1.056 201 N CA 0.859 53.691 53.050 -0.364 0.000 0.907 201 N CB 0.186 38.336 38.487 -0.560 0.000 0.954 201 N HN 0.163 nan 8.380 nan 0.000 0.445 202 K N -1.483 118.749 120.400 -0.280 0.000 3.339 202 K HA -0.216 4.103 4.320 -0.002 0.000 0.299 202 K C -0.380 176.144 176.600 -0.126 0.000 1.270 202 K CA 0.648 56.833 56.287 -0.170 0.000 0.875 202 K CB -2.375 30.050 32.500 -0.125 0.000 1.298 202 K HN 0.642 nan 8.250 nan 0.000 0.485 203 H N -1.007 118.055 119.070 -0.013 0.000 2.555 203 H HA 0.258 4.813 4.556 -0.001 0.000 0.269 203 H C 1.201 176.541 175.328 0.019 0.000 0.988 203 H CA 0.827 56.880 56.048 0.008 0.000 1.178 203 H CB 0.296 30.065 29.762 0.011 0.000 1.373 203 H HN 0.213 nan 8.280 nan 0.000 0.588 204 M N -0.639 119.010 119.600 0.081 0.000 3.008 204 M HA 0.218 4.697 4.480 -0.002 0.000 0.271 204 M C -1.656 174.638 176.300 -0.011 0.000 1.265 204 M CA -0.895 54.429 55.300 0.041 0.000 0.817 204 M CB 2.186 34.810 32.600 0.041 0.000 1.638 204 M HN -0.015 nan 8.290 nan 0.000 0.479 205 N N -0.661 118.018 118.700 -0.034 0.000 2.453 205 N HA 0.777 5.516 4.740 -0.002 0.000 0.290 205 N C -0.490 174.978 175.510 -0.071 0.000 1.250 205 N CA 0.212 53.236 53.050 -0.044 0.000 0.815 205 N CB 2.170 40.639 38.487 -0.030 0.000 1.381 205 N HN 0.675 nan 8.380 nan 0.000 0.510 206 A N -0.099 122.687 122.820 -0.058 0.000 1.963 206 A HA 0.046 4.366 4.320 -0.002 0.000 0.207 206 A C 0.812 178.364 177.584 -0.054 0.000 1.243 206 A CA 0.800 52.801 52.037 -0.060 0.000 0.728 206 A CB -0.292 18.681 19.000 -0.045 0.000 0.895 206 A HN 0.779 nan 8.150 nan 0.000 0.467 207 D N 0.647 121.023 120.400 -0.040 0.000 2.344 207 D HA -0.005 4.634 4.640 -0.002 0.000 0.242 207 D C -0.505 175.777 176.300 -0.030 0.000 1.159 207 D CA 0.325 54.307 54.000 -0.029 0.000 0.859 207 D CB -0.849 39.940 40.800 -0.019 0.000 0.925 207 D HN 0.140 nan 8.370 nan 0.000 0.510 208 T N 2.854 117.379 114.554 -0.049 0.000 2.775 208 T HA 0.114 4.463 4.350 -0.002 0.000 0.281 208 T C 0.160 174.837 174.700 -0.038 0.000 0.908 208 T CA -0.423 61.649 62.100 -0.047 0.000 1.123 208 T CB 0.465 69.286 68.868 -0.079 0.000 0.879 208 T HN 0.328 nan 8.240 nan 0.000 0.547 209 D N 1.884 122.277 120.400 -0.011 0.000 2.387 209 D HA 0.056 4.695 4.640 -0.002 0.000 0.255 209 D C 1.112 177.440 176.300 0.047 0.000 1.081 209 D CA -1.099 52.908 54.000 0.011 0.000 0.994 209 D CB 0.731 41.544 40.800 0.022 0.000 1.127 209 D HN 0.427 nan 8.370 nan 0.000 0.513 210 Y N 0.723 120.963 120.300 -0.101 0.000 2.165 210 Y HA -0.305 4.244 4.550 -0.002 0.000 0.286 210 Y C 2.368 178.250 175.900 -0.030 0.000 1.155 210 Y CA 1.931 59.968 58.100 -0.107 0.000 1.164 210 Y CB 0.061 38.460 38.460 -0.102 0.000 0.978 210 Y HN 0.358 nan 8.280 nan 0.000 0.513 211 S N 0.910 116.551 115.700 -0.099 0.000 2.359 211 S HA -0.277 4.192 4.470 -0.002 0.000 0.223 211 S C 1.827 176.360 174.600 -0.112 0.000 1.039 211 S CA 1.936 60.042 58.200 -0.157 0.000 1.042 211 S CB -0.581 62.579 63.200 -0.066 0.000 0.915 211 S HN 0.483 nan 8.310 nan 0.000 0.439 212 I N 1.470 122.012 120.570 -0.046 0.000 2.252 212 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 212 I C 2.698 178.817 176.117 0.003 0.000 1.102 212 I CA 0.993 62.282 61.300 -0.018 0.000 1.385 212 I CB -0.531 37.466 38.000 -0.005 0.000 1.064 212 I HN 0.279 nan 8.210 nan 0.000 0.414 213 A N 0.615 123.448 122.820 0.022 0.000 1.851 213 A HA -0.281 4.038 4.320 -0.002 0.000 0.216 213 A C 2.364 180.004 177.584 0.093 0.000 1.195 213 A CA 2.075 54.160 52.037 0.080 0.000 0.622 213 A CB -0.820 18.258 19.000 0.129 0.000 0.831 213 A HN 0.506 nan 8.150 nan 0.000 0.444 214 E N 0.502 120.718 120.200 0.027 0.000 2.085 214 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 214 E C 1.951 178.580 176.600 0.048 0.000 0.994 214 E CA 1.490 57.904 56.400 0.023 0.000 0.801 214 E CB -0.343 29.253 29.700 -0.174 0.000 0.743 214 E HN 0.454 nan 8.360 nan 0.000 0.453 215 A N 0.631 123.443 122.820 -0.013 0.000 2.168 215 A HA 0.204 4.523 4.320 -0.002 0.000 0.215 215 A C 2.177 179.784 177.584 0.038 0.000 1.152 215 A CA 1.140 53.179 52.037 0.002 0.000 0.716 215 A CB -0.300 18.682 19.000 -0.031 0.000 0.794 215 A HN 0.377 nan 8.150 nan 0.000 0.465 216 A N -2.041 120.825 122.820 0.076 0.000 2.132 216 A HA 0.274 4.593 4.320 -0.002 0.000 0.213 216 A C 1.644 179.321 177.584 0.155 0.000 1.154 216 A CA 0.854 52.948 52.037 0.095 0.000 0.753 216 A CB -0.406 18.653 19.000 0.098 0.000 0.826 216 A HN 0.551 nan 8.150 nan 0.000 0.469 217 F N 0.559 120.521 119.950 0.020 0.000 2.582 217 F HA 0.150 4.675 4.527 -0.002 0.000 0.290 217 F C 1.647 177.454 175.800 0.011 0.000 1.115 217 F CA 0.883 58.900 58.000 0.027 0.000 1.445 217 F CB -0.123 38.900 39.000 0.038 0.000 1.126 217 F HN 0.252 nan 8.300 nan 0.000 0.574 218 N N -0.016 118.708 118.700 0.040 0.000 2.331 218 N HA -0.103 4.636 4.740 -0.002 0.000 0.180 218 N C 1.311 176.768 175.510 -0.088 0.000 1.019 218 N CA 0.693 53.716 53.050 -0.044 0.000 0.881 218 N CB -0.017 38.477 38.487 0.011 0.000 0.972 218 N HN 0.231 nan 8.380 nan 0.000 0.435 219 K N 0.135 120.495 120.400 -0.066 0.000 2.400 219 K HA 0.096 4.415 4.320 -0.002 0.000 0.194 219 K C 0.561 177.106 176.600 -0.091 0.000 1.033 219 K CA 0.233 56.483 56.287 -0.061 0.000 1.021 219 K CB 0.580 33.063 32.500 -0.029 0.000 0.808 219 K HN 0.182 nan 8.250 nan 0.000 0.505 220 G N 2.452 111.160 108.800 -0.154 0.000 2.289 220 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.280 220 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.280 220 G C 0.111 174.966 174.900 -0.075 0.000 1.089 220 G CA 0.229 45.224 45.100 -0.174 0.000 0.939 220 G HN 0.435 nan 8.290 nan 0.000 0.499 221 E N -1.141 119.041 120.200 -0.030 0.000 2.431 221 E HA 0.133 4.482 4.350 -0.002 0.000 0.200 221 E C 1.200 177.830 176.600 0.051 0.000 0.995 221 E CA 0.772 57.180 56.400 0.013 0.000 0.915 221 E CB 0.711 30.424 29.700 0.022 0.000 0.930 221 E HN 0.378 nan 8.360 nan 0.000 0.496 222 T N -1.339 113.270 114.554 0.092 0.000 2.924 222 T HA 0.513 4.862 4.350 -0.002 0.000 0.291 222 T C 0.531 175.358 174.700 0.211 0.000 1.045 222 T CA -0.106 62.092 62.100 0.164 0.000 1.015 222 T CB 1.758 70.765 68.868 0.231 0.000 1.103 222 T HN -0.018 nan 8.240 nan 0.000 0.496 223 A N 3.410 126.357 122.820 0.211 0.000 1.935 223 A HA 0.436 4.755 4.320 -0.002 0.000 0.214 223 A C 0.794 178.612 177.584 0.389 0.000 1.178 223 A CA 0.719 52.899 52.037 0.239 0.000 0.640 223 A CB -0.180 18.909 19.000 0.148 0.000 0.825 223 A HN 0.746 nan 8.150 nan 0.000 0.447 224 M N -1.629 118.157 119.600 0.310 0.000 2.484 224 M HA 0.479 4.958 4.480 -0.002 0.000 0.289 224 M C -0.890 175.441 176.300 0.051 0.000 1.206 224 M CA -0.226 55.180 55.300 0.176 0.000 0.892 224 M CB 2.555 35.210 32.600 0.091 0.000 1.712 224 M HN 0.032 nan 8.290 nan 0.000 0.462 225 T N 2.119 116.548 114.554 -0.209 0.000 2.923 225 T HA 0.772 5.121 4.350 -0.002 0.000 0.311 225 T C -1.642 172.955 174.700 -0.172 0.000 1.183 225 T CA -0.723 61.297 62.100 -0.133 0.000 1.020 225 T CB 1.147 69.904 68.868 -0.184 0.000 1.165 225 T HN 0.629 nan 8.240 nan 0.000 0.482 226 I N 2.863 123.377 120.570 -0.094 0.000 2.331 226 I HA 0.747 4.916 4.170 -0.002 0.000 0.292 226 I C -0.044 176.057 176.117 -0.026 0.000 0.998 226 I CA -0.675 60.541 61.300 -0.139 0.000 1.267 226 I CB 1.153 38.994 38.000 -0.265 0.000 1.386 226 I HN 0.390 nan 8.210 nan 0.000 0.476 227 N N 3.246 121.875 118.700 -0.117 0.000 2.745 227 N HA 0.460 5.200 4.740 -0.002 0.000 0.256 227 N C -0.955 174.221 175.510 -0.556 0.000 1.268 227 N CA -0.300 52.652 53.050 -0.163 0.000 0.887 227 N CB 2.622 41.057 38.487 -0.088 0.000 1.575 227 N HN 0.897 nan 8.380 nan 0.000 0.496 228 G N 1.013 109.105 108.800 -1.180 0.000 2.477 228 G HA2 0.405 4.364 3.960 -0.002 0.000 0.304 228 G HA3 0.405 4.364 3.960 -0.002 0.000 0.304 228 G C -1.625 171.992 174.900 -2.137 0.000 1.175 228 G CA -1.193 42.834 45.100 -1.789 0.000 0.907 228 G HN 0.361 nan 8.290 nan 0.000 0.509 229 P HA -0.254 nan 4.420 nan 0.000 0.226 229 P C 1.512 178.142 177.300 -1.117 0.000 1.154 229 P CA 2.457 64.281 63.100 -2.127 0.000 0.901 229 P CB -0.146 30.796 31.700 -1.263 0.000 0.788 230 W N -0.760 120.280 121.300 -0.432 0.000 2.389 230 W HA -0.018 4.642 4.660 -0.001 0.000 0.267 230 W C 1.900 178.362 176.519 -0.095 0.000 1.219 230 W CA 0.955 58.193 57.345 -0.179 0.000 1.189 230 W CB -1.857 27.547 29.460 -0.093 0.000 1.129 230 W HN -0.076 nan 8.180 nan 0.000 0.581 231 A N -0.060 122.494 122.820 -0.443 0.000 2.030 231 A HA 0.039 4.358 4.320 -0.002 0.000 0.215 231 A C 1.663 179.206 177.584 -0.068 0.000 1.164 231 A CA 0.785 52.717 52.037 -0.174 0.000 0.697 231 A CB -1.173 17.677 19.000 -0.250 0.000 0.827 231 A HN 0.377 nan 8.150 nan 0.000 0.457 232 W N 1.503 122.708 121.300 -0.158 0.000 2.308 232 W HA -0.194 4.467 4.660 0.001 0.000 0.301 232 W C 2.400 178.842 176.519 -0.129 0.000 1.220 232 W CA 1.477 58.715 57.345 -0.180 0.000 1.240 232 W CB -1.453 27.977 29.460 -0.050 0.000 1.142 232 W HN 0.546 nan 8.180 nan 0.000 0.521 233 S N -0.042 115.765 115.700 0.178 0.000 2.727 233 S HA -0.031 4.438 4.470 -0.002 0.000 0.226 233 S C 1.039 175.682 174.600 0.072 0.000 0.963 233 S CA 0.613 58.888 58.200 0.125 0.000 0.950 233 S CB -0.609 62.669 63.200 0.129 0.000 0.779 233 S HN 0.204 nan 8.310 nan 0.000 0.532 234 N N 0.657 119.380 118.700 0.037 0.000 2.297 234 N HA 0.255 4.994 4.740 -0.002 0.000 0.208 234 N C 1.145 176.646 175.510 -0.015 0.000 1.176 234 N CA 0.190 53.252 53.050 0.020 0.000 0.882 234 N CB 0.237 38.745 38.487 0.034 0.000 1.134 234 N HN 0.364 nan 8.380 nan 0.000 0.489 235 I N 1.213 121.726 120.570 -0.096 0.000 2.617 235 I HA -0.045 4.124 4.170 -0.002 0.000 0.256 235 I C 1.044 177.114 176.117 -0.079 0.000 1.167 235 I CA 0.968 62.162 61.300 -0.178 0.000 1.469 235 I CB -0.784 36.842 38.000 -0.622 0.000 1.098 235 I HN -0.098 nan 8.210 nan 0.000 0.436 236 D N 1.421 121.808 120.400 -0.022 0.000 2.117 236 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 236 D C 2.112 178.440 176.300 0.048 0.000 0.982 236 D CA 1.493 55.539 54.000 0.076 0.000 0.828 236 D CB -0.480 40.378 40.800 0.096 0.000 0.967 236 D HN 0.266 nan 8.370 nan 0.000 0.464 237 T N 0.550 115.122 114.554 0.029 0.000 2.867 237 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 237 T C 1.980 176.687 174.700 0.012 0.000 1.057 237 T CA 1.491 63.605 62.100 0.022 0.000 1.136 237 T CB -0.216 68.664 68.868 0.021 0.000 0.874 237 T HN 0.236 nan 8.240 nan 0.000 0.466 238 S N 0.446 116.148 115.700 0.003 0.000 2.603 238 S HA 0.155 4.624 4.470 -0.002 0.000 0.220 238 S C 1.142 175.735 174.600 -0.011 0.000 0.967 238 S CA -0.009 58.184 58.200 -0.011 0.000 0.920 238 S CB -0.213 62.971 63.200 -0.027 0.000 0.773 238 S HN 0.304 nan 8.310 nan 0.000 0.529 239 K N -0.739 119.668 120.400 0.012 0.000 3.507 239 K HA -0.156 4.163 4.320 -0.002 0.000 0.287 239 K C 0.068 176.683 176.600 0.026 0.000 0.922 239 K CA 1.162 57.460 56.287 0.019 0.000 1.216 239 K CB -2.484 30.017 32.500 0.002 0.000 1.428 239 K HN 0.472 nan 8.250 nan 0.000 0.453 240 V N 3.233 123.146 119.914 -0.002 0.000 2.539 240 V HA -0.104 4.015 4.120 -0.002 0.000 0.300 240 V C 0.890 177.028 176.094 0.073 0.000 1.019 240 V CA 0.303 62.584 62.300 -0.031 0.000 1.160 240 V CB 0.297 32.021 31.823 -0.166 0.000 0.901 240 V HN 0.291 nan 8.190 nan 0.000 0.481 241 N N 5.717 124.438 118.700 0.034 0.000 2.427 241 N HA 0.083 4.822 4.740 -0.002 0.000 0.269 241 N C -0.811 174.744 175.510 0.076 0.000 1.235 241 N CA -0.032 53.040 53.050 0.036 0.000 0.934 241 N CB 0.046 38.525 38.487 -0.012 0.000 1.121 241 N HN 0.601 nan 8.380 nan 0.000 0.480 242 Y N 0.963 121.226 120.300 -0.062 0.000 2.409 242 Y HA 0.792 5.341 4.550 -0.002 0.000 0.343 242 Y C 0.164 175.916 175.900 -0.247 0.000 0.973 242 Y CA -1.603 56.459 58.100 -0.063 0.000 1.064 242 Y CB 0.916 39.433 38.460 0.094 0.000 1.207 242 Y HN 0.399 nan 8.280 nan 0.000 0.452 243 G N 2.202 110.666 108.800 -0.559 0.000 2.420 243 G HA2 0.602 4.561 3.960 -0.002 0.000 0.331 243 G HA3 0.602 4.561 3.960 -0.002 0.000 0.331 243 G C -1.882 172.482 174.900 -0.894 0.000 1.168 243 G CA -1.079 43.453 45.100 -0.947 0.000 0.936 243 G HN 0.673 nan 8.290 nan 0.000 0.479 244 V N 0.763 120.451 119.914 -0.377 0.000 2.588 244 V HA 0.793 4.913 4.120 -0.002 0.000 0.304 244 V C 0.172 176.315 176.094 0.081 0.000 1.042 244 V CA -0.380 61.879 62.300 -0.069 0.000 0.877 244 V CB 1.732 33.568 31.823 0.022 0.000 0.996 244 V HN 0.977 nan 8.190 nan 0.000 0.425 245 T N 2.647 117.305 114.554 0.175 0.000 2.681 245 T HA 0.490 4.839 4.350 -0.002 0.000 0.296 245 T C -0.836 173.902 174.700 0.063 0.000 1.157 245 T CA -0.242 61.937 62.100 0.132 0.000 1.025 245 T CB 1.876 70.845 68.868 0.168 0.000 1.441 245 T HN 0.561 nan 8.240 nan 0.000 0.504 246 V N 2.956 122.883 119.914 0.023 0.000 2.901 246 V HA 0.318 4.437 4.120 -0.002 0.000 0.307 246 V C 0.265 176.341 176.094 -0.030 0.000 1.084 246 V CA 0.109 62.404 62.300 -0.008 0.000 1.184 246 V CB -0.180 31.631 31.823 -0.019 0.000 0.941 246 V HN 0.712 nan 8.190 nan 0.000 0.493 247 L N 7.737 128.940 121.223 -0.034 0.000 2.473 247 L HA 0.321 4.660 4.340 -0.002 0.000 0.268 247 L C -1.882 174.941 176.870 -0.077 0.000 1.215 247 L CA -1.481 53.325 54.840 -0.057 0.000 0.823 247 L CB -0.102 41.967 42.059 0.016 0.000 1.099 247 L HN 0.555 nan 8.230 nan 0.000 0.483 248 P HA 0.096 nan 4.420 nan 0.000 0.275 248 P C -0.729 176.637 177.300 0.109 0.000 1.228 248 P CA -0.440 62.517 63.100 -0.239 0.000 0.786 248 P CB 0.602 31.864 31.700 -0.730 0.000 0.927 249 T N -0.356 114.276 114.554 0.131 0.000 2.856 249 T HA 0.470 4.819 4.350 -0.002 0.000 0.292 249 T C -0.461 174.426 174.700 0.311 0.000 0.980 249 T CA -0.545 61.673 62.100 0.198 0.000 1.091 249 T CB 0.195 69.099 68.868 0.059 0.000 0.936 249 T HN 0.231 nan 8.240 nan 0.000 0.503 250 F N 2.520 122.513 119.950 0.073 0.000 2.421 250 F HA 0.466 4.992 4.527 -0.002 0.000 0.337 250 F C 1.036 176.758 175.800 -0.131 0.000 1.105 250 F CA -1.053 56.874 58.000 -0.121 0.000 1.049 250 F CB 1.070 39.840 39.000 -0.385 0.000 1.139 250 F HN 0.872 nan 8.300 nan 0.000 0.479 251 K N 4.308 124.160 120.400 -0.912 0.000 2.975 251 K HA -0.239 4.080 4.320 -0.002 0.000 0.257 251 K C 0.947 177.387 176.600 -0.265 0.000 1.005 251 K CA 0.910 56.826 56.287 -0.618 0.000 0.738 251 K CB -1.517 30.591 32.500 -0.653 0.000 1.236 251 K HN 1.313 nan 8.250 nan 0.000 0.483 252 G N -0.813 107.882 108.800 -0.175 0.000 2.212 252 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.266 252 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.266 252 G C -0.134 174.736 174.900 -0.051 0.000 0.978 252 G CA 0.663 45.710 45.100 -0.089 0.000 0.632 252 G HN 0.346 nan 8.290 nan 0.000 0.537 253 Q N 0.722 120.496 119.800 -0.043 0.000 2.235 253 Q HA 0.437 4.776 4.340 -0.002 0.000 0.250 253 Q C -2.608 173.404 176.000 0.020 0.000 0.909 253 Q CA -1.951 53.845 55.803 -0.012 0.000 0.910 253 Q CB 1.607 30.342 28.738 -0.005 0.000 1.223 253 Q HN 0.211 nan 8.270 nan 0.000 0.432 254 P HA 0.055 nan 4.420 nan 0.000 0.271 254 P C -0.449 176.856 177.300 0.007 0.000 1.216 254 P CA 0.081 63.188 63.100 0.012 0.000 0.771 254 P CB 0.647 32.338 31.700 -0.014 0.000 0.864 255 S N 2.377 118.099 115.700 0.037 0.000 2.560 255 S HA 0.113 4.582 4.470 -0.002 0.000 0.284 255 S C 0.310 174.875 174.600 -0.058 0.000 1.327 255 S CA 0.191 58.391 58.200 -0.000 0.000 1.055 255 S CB -0.105 63.154 63.200 0.097 0.000 0.868 255 S HN 0.221 nan 8.310 nan 0.000 0.506 256 K N 4.080 124.403 120.400 -0.129 0.000 2.414 256 K HA 0.384 4.704 4.320 -0.002 0.000 0.251 256 K C -2.588 173.933 176.600 -0.131 0.000 1.037 256 K CA -1.914 54.297 56.287 -0.128 0.000 0.980 256 K CB 1.168 33.579 32.500 -0.149 0.000 1.280 256 K HN 0.291 nan 8.250 nan 0.000 0.451 257 P HA 0.262 nan 4.420 nan 0.000 0.287 257 P C -0.757 176.644 177.300 0.169 0.000 1.270 257 P CA -0.686 62.436 63.100 0.037 0.000 0.844 257 P CB 0.708 32.413 31.700 0.009 0.000 1.068 258 F N 0.954 121.152 119.950 0.413 0.000 2.504 258 F HA 0.119 4.645 4.527 -0.002 0.000 0.369 258 F C 0.605 176.610 175.800 0.341 0.000 1.082 258 F CA 0.084 58.330 58.000 0.411 0.000 1.216 258 F CB 0.213 39.521 39.000 0.512 0.000 1.108 258 F HN -0.020 nan 8.300 nan 0.000 0.554 259 V N 2.680 122.885 119.914 0.484 0.000 2.334 259 V HA 0.705 4.824 4.120 -0.002 0.000 0.281 259 V C 0.403 176.716 176.094 0.364 0.000 1.016 259 V CA -0.975 61.525 62.300 0.333 0.000 0.832 259 V CB 0.610 32.561 31.823 0.214 0.000 0.999 259 V HN 0.850 nan 8.190 nan 0.000 0.439 260 G N 2.665 111.626 108.800 0.268 0.000 2.507 260 G HA2 0.572 4.531 3.960 -0.002 0.000 0.271 260 G HA3 0.572 4.531 3.960 -0.002 0.000 0.271 260 G C -0.903 174.144 174.900 0.244 0.000 1.189 260 G CA -0.578 44.637 45.100 0.192 0.000 0.859 260 G HN 0.757 nan 8.290 nan 0.000 0.542 261 V N 1.840 121.941 119.914 0.312 0.000 2.532 261 V HA 0.185 4.304 4.120 -0.002 0.000 0.294 261 V C -0.339 175.789 176.094 0.057 0.000 1.036 261 V CA -0.679 61.749 62.300 0.213 0.000 0.876 261 V CB 1.509 33.460 31.823 0.213 0.000 1.012 261 V HN 0.786 nan 8.190 nan 0.000 0.432 262 L N 6.562 127.779 121.223 -0.009 0.000 2.477 262 L HA 0.560 4.899 4.340 -0.002 0.000 0.272 262 L C 0.382 177.245 176.870 -0.011 0.000 1.157 262 L CA 1.158 55.964 54.840 -0.057 0.000 0.889 262 L CB 0.621 42.672 42.059 -0.014 0.000 1.158 262 L HN 0.831 nan 8.230 nan 0.000 0.473 263 S N 3.647 119.292 115.700 -0.092 0.000 2.595 263 S HA 0.945 5.414 4.470 -0.002 0.000 0.281 263 S C -0.749 173.827 174.600 -0.040 0.000 1.117 263 S CA -0.492 57.675 58.200 -0.055 0.000 0.873 263 S CB 1.657 64.822 63.200 -0.057 0.000 1.108 263 S HN 0.991 nan 8.310 nan 0.000 0.477 264 A N 0.722 123.521 122.820 -0.035 0.000 2.304 264 A HA 0.875 5.194 4.320 -0.002 0.000 0.314 264 A C 0.244 177.924 177.584 0.160 0.000 1.187 264 A CA -0.403 51.499 52.037 -0.225 0.000 0.810 264 A CB 0.718 19.029 19.000 -1.149 0.000 1.183 264 A HN 1.355 nan 8.150 nan 0.000 0.487 265 G N 0.654 109.580 108.800 0.209 0.000 2.537 265 G HA2 0.621 4.580 3.960 -0.002 0.000 0.323 265 G HA3 0.621 4.580 3.960 -0.002 0.000 0.323 265 G C -0.791 174.108 174.900 -0.002 0.000 1.207 265 G CA -0.699 44.456 45.100 0.093 0.000 0.976 265 G HN 0.668 nan 8.290 nan 0.000 0.487 266 I N 1.204 121.787 120.570 0.023 0.000 2.378 266 I HA 0.185 4.354 4.170 -0.002 0.000 0.291 266 I C 0.144 176.254 176.117 -0.012 0.000 0.992 266 I CA -0.900 60.410 61.300 0.017 0.000 1.154 266 I CB 1.694 39.737 38.000 0.072 0.000 1.315 266 I HN 0.340 nan 8.210 nan 0.000 0.448 267 N N 3.967 122.657 118.700 -0.017 0.000 2.407 267 N HA 0.026 4.765 4.740 -0.002 0.000 0.250 267 N C 0.882 176.372 175.510 -0.032 0.000 1.236 267 N CA 0.475 53.520 53.050 -0.008 0.000 0.879 267 N CB 1.493 39.967 38.487 -0.023 0.000 1.088 267 N HN 0.814 nan 8.380 nan 0.000 0.450 268 A N 3.428 126.217 122.820 -0.051 0.000 1.930 268 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 268 A C 1.356 178.908 177.584 -0.053 0.000 1.175 268 A CA 1.739 53.745 52.037 -0.051 0.000 0.627 268 A CB -0.331 18.630 19.000 -0.064 0.000 0.815 268 A HN 0.716 nan 8.150 nan 0.000 0.443 269 A N -0.907 121.868 122.820 -0.074 0.000 2.842 269 A HA 0.641 4.960 4.320 -0.002 0.000 0.298 269 A C 0.683 178.228 177.584 -0.065 0.000 1.293 269 A CA 0.597 52.593 52.037 -0.069 0.000 0.959 269 A CB -1.028 17.921 19.000 -0.085 0.000 1.119 269 A HN 0.754 nan 8.150 nan 0.000 0.564 270 S N 1.106 116.774 115.700 -0.053 0.000 2.474 270 S HA 0.579 5.048 4.470 -0.002 0.000 0.320 270 S C -1.242 173.342 174.600 -0.028 0.000 1.067 270 S CA -1.642 56.529 58.200 -0.048 0.000 1.127 270 S CB 0.388 63.559 63.200 -0.049 0.000 0.971 270 S HN 0.063 nan 8.310 nan 0.000 0.472 271 P HA -0.130 nan 4.420 nan 0.000 0.216 271 P C 0.080 177.379 177.300 -0.002 0.000 1.150 271 P CA 0.855 63.947 63.100 -0.012 0.000 0.843 271 P CB 0.027 31.719 31.700 -0.013 0.000 0.787 272 N N 0.425 119.123 118.700 -0.003 0.000 3.111 272 N HA 0.015 4.754 4.740 -0.002 0.000 0.302 272 N C 0.649 176.168 175.510 0.014 0.000 1.317 272 N CA 0.214 53.269 53.050 0.008 0.000 1.151 272 N CB -0.045 38.444 38.487 0.003 0.000 1.456 272 N HN 0.372 nan 8.380 nan 0.000 0.547 273 K N 0.329 120.741 120.400 0.019 0.000 2.155 273 K HA -0.131 4.188 4.320 -0.002 0.000 0.203 273 K C 1.588 178.218 176.600 0.049 0.000 1.052 273 K CA 0.797 57.102 56.287 0.031 0.000 0.948 273 K CB 0.278 32.795 32.500 0.028 0.000 0.728 273 K HN 0.130 nan 8.250 nan 0.000 0.448 274 E N 1.774 122.003 120.200 0.049 0.000 2.028 274 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 274 E C 1.879 178.526 176.600 0.078 0.000 0.984 274 E CA 1.032 57.469 56.400 0.062 0.000 0.800 274 E CB -0.243 29.490 29.700 0.056 0.000 0.758 274 E HN 0.160 nan 8.360 nan 0.000 0.448 275 L N 0.179 121.452 121.223 0.083 0.000 2.042 275 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 275 L C 2.559 179.459 176.870 0.051 0.000 1.076 275 L CA 1.353 56.264 54.840 0.118 0.000 0.749 275 L CB -0.713 41.420 42.059 0.125 0.000 0.893 275 L HN 0.190 nan 8.230 nan 0.000 0.432 276 A N 1.063 123.896 122.820 0.021 0.000 1.883 276 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 276 A C 2.314 179.928 177.584 0.049 0.000 1.186 276 A CA 2.338 54.382 52.037 0.013 0.000 0.624 276 A CB -0.484 18.527 19.000 0.018 0.000 0.822 276 A HN 0.456 nan 8.150 nan 0.000 0.444 277 K N 0.085 120.522 120.400 0.063 0.000 2.155 277 K HA -0.111 4.208 4.320 -0.002 0.000 0.203 277 K C 1.690 178.278 176.600 -0.020 0.000 1.052 277 K CA 1.856 58.172 56.287 0.050 0.000 0.948 277 K CB -0.159 32.422 32.500 0.135 0.000 0.728 277 K HN 0.333 nan 8.250 nan 0.000 0.448 278 E N 0.431 120.663 120.200 0.054 0.000 2.028 278 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 278 E C 1.687 178.373 176.600 0.144 0.000 0.988 278 E CA 1.482 57.955 56.400 0.121 0.000 0.799 278 E CB -0.532 29.304 29.700 0.226 0.000 0.755 278 E HN 0.409 nan 8.360 nan 0.000 0.447 279 F N 0.490 120.321 119.950 -0.198 0.000 2.126 279 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 279 F C 1.747 177.457 175.800 -0.150 0.000 1.096 279 F CA 1.508 59.227 58.000 -0.467 0.000 1.255 279 F CB -0.076 38.369 39.000 -0.925 0.000 0.997 279 F HN 0.051 nan 8.300 nan 0.000 0.479 280 L N -0.164 120.907 121.223 -0.255 0.000 2.240 280 L HA -0.093 4.246 4.340 -0.002 0.000 0.211 280 L C 2.487 179.088 176.870 -0.448 0.000 1.106 280 L CA 0.632 55.227 54.840 -0.409 0.000 0.793 280 L CB -0.674 41.123 42.059 -0.437 0.000 0.927 280 L HN 0.108 nan 8.230 nan 0.000 0.446 281 E N 1.119 121.072 120.200 -0.410 0.000 2.015 281 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 281 E C 1.037 177.439 176.600 -0.331 0.000 0.991 281 E CA 1.562 57.658 56.400 -0.506 0.000 0.802 281 E CB -0.105 29.346 29.700 -0.415 0.000 0.759 281 E HN 0.709 nan 8.360 nan 0.000 0.447 282 N N -1.863 116.740 118.700 -0.162 0.000 2.194 282 N HA 0.072 4.812 4.740 -0.002 0.000 0.231 282 N C 0.627 175.973 175.510 -0.274 0.000 1.247 282 N CA -0.013 52.933 53.050 -0.173 0.000 0.884 282 N CB 0.416 38.793 38.487 -0.184 0.000 1.146 282 N HN 0.071 nan 8.380 nan 0.000 0.516 283 Y N 0.364 120.543 120.300 -0.202 0.000 2.594 283 Y HA 0.265 4.814 4.550 -0.002 0.000 0.283 283 Y C 2.023 177.733 175.900 -0.318 0.000 1.140 283 Y CA -0.080 57.893 58.100 -0.211 0.000 1.261 283 Y CB 0.261 38.617 38.460 -0.175 0.000 1.358 283 Y HN -0.016 nan 8.280 nan 0.000 0.513 284 L N -0.863 120.157 121.223 -0.339 0.000 2.253 284 L HA 0.136 4.475 4.340 -0.002 0.000 0.205 284 L C 1.388 178.184 176.870 -0.123 0.000 1.078 284 L CA 1.196 55.872 54.840 -0.274 0.000 0.805 284 L CB -0.178 41.666 42.059 -0.359 0.000 0.963 284 L HN 0.108 nan 8.230 nan 0.000 0.459 285 L N 0.428 121.597 121.223 -0.089 0.000 2.627 285 L HA 0.112 4.451 4.340 -0.002 0.000 0.233 285 L C 0.390 177.281 176.870 0.035 0.000 1.144 285 L CA 0.456 55.315 54.840 0.033 0.000 0.892 285 L CB -1.635 40.543 42.059 0.198 0.000 1.039 285 L HN 0.411 nan 8.230 nan 0.000 0.442 286 T N -4.454 110.074 114.554 -0.044 0.000 2.913 286 T HA 0.148 4.497 4.350 -0.002 0.000 0.287 286 T C 1.005 175.641 174.700 -0.106 0.000 1.008 286 T CA -0.778 61.287 62.100 -0.058 0.000 1.067 286 T CB 1.533 70.340 68.868 -0.101 0.000 0.996 286 T HN -0.070 nan 8.240 nan 0.000 0.513 287 D N 1.090 121.435 120.400 -0.092 0.000 2.191 287 D HA -0.167 4.472 4.640 -0.002 0.000 0.190 287 D C 1.872 177.955 176.300 -0.362 0.000 1.007 287 D CA 1.833 55.733 54.000 -0.167 0.000 0.865 287 D CB -0.090 40.684 40.800 -0.044 0.000 0.929 287 D HN 0.749 nan 8.370 nan 0.000 0.447 288 E N -0.413 119.656 120.200 -0.218 0.000 2.072 288 E HA 0.057 4.406 4.350 -0.002 0.000 0.190 288 E C 2.260 178.742 176.600 -0.197 0.000 0.982 288 E CA 1.012 57.294 56.400 -0.197 0.000 0.803 288 E CB -0.807 28.831 29.700 -0.102 0.000 0.755 288 E HN 0.306 nan 8.360 nan 0.000 0.453 289 G N 1.263 109.969 108.800 -0.157 0.000 2.547 289 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.221 289 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.221 289 G C 1.480 176.296 174.900 -0.140 0.000 1.140 289 G CA 1.331 46.357 45.100 -0.123 0.000 0.760 289 G HN 0.193 nan 8.290 nan 0.000 0.583 290 L N -0.443 120.637 121.223 -0.238 0.000 2.127 290 L HA 0.111 4.450 4.340 -0.002 0.000 0.203 290 L C 2.663 179.356 176.870 -0.296 0.000 1.080 290 L CA 1.024 55.723 54.840 -0.234 0.000 0.768 290 L CB -0.549 41.374 42.059 -0.227 0.000 0.924 290 L HN 0.289 nan 8.230 nan 0.000 0.444 291 E N 0.908 120.767 120.200 -0.570 0.000 2.130 291 E HA -0.285 4.064 4.350 -0.002 0.000 0.196 291 E C 2.150 178.701 176.600 -0.082 0.000 0.998 291 E CA 1.492 57.716 56.400 -0.294 0.000 0.806 291 E CB 0.061 29.601 29.700 -0.268 0.000 0.738 291 E HN 0.482 nan 8.360 nan 0.000 0.459 292 A N 0.087 122.851 122.820 -0.094 0.000 1.897 292 A HA -0.075 4.244 4.320 -0.002 0.000 0.215 292 A C 2.335 179.900 177.584 -0.031 0.000 1.181 292 A CA 1.106 53.116 52.037 -0.044 0.000 0.620 292 A CB -0.312 18.666 19.000 -0.036 0.000 0.821 292 A HN 0.203 nan 8.150 nan 0.000 0.443 293 V N 0.643 120.537 119.914 -0.034 0.000 2.379 293 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 293 V C 2.344 178.447 176.094 0.014 0.000 1.044 293 V CA 2.147 64.435 62.300 -0.020 0.000 1.036 293 V CB -1.131 30.681 31.823 -0.019 0.000 0.664 293 V HN 0.702 nan 8.190 nan 0.000 0.453 294 N N 1.019 119.748 118.700 0.048 0.000 2.149 294 N HA -0.244 4.495 4.740 -0.002 0.000 0.188 294 N C 1.879 177.435 175.510 0.076 0.000 1.019 294 N CA 1.862 54.973 53.050 0.102 0.000 0.857 294 N CB -0.249 38.358 38.487 0.199 0.000 0.997 294 N HN 0.675 nan 8.380 nan 0.000 0.426 295 K N -0.461 119.969 120.400 0.049 0.000 2.097 295 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 295 K C 1.520 178.131 176.600 0.019 0.000 1.049 295 K CA 1.721 58.029 56.287 0.035 0.000 0.933 295 K CB -0.285 32.226 32.500 0.019 0.000 0.717 295 K HN 0.110 nan 8.250 nan 0.000 0.442 296 D N 0.933 121.332 120.400 -0.002 0.000 2.085 296 D HA -0.085 4.554 4.640 -0.002 0.000 0.199 296 D C -0.048 176.258 176.300 0.010 0.000 0.981 296 D CA 1.323 55.310 54.000 -0.022 0.000 0.834 296 D CB 0.232 40.987 40.800 -0.075 0.000 0.992 296 D HN 0.153 nan 8.370 nan 0.000 0.457 297 K N -0.132 120.284 120.400 0.027 0.000 2.507 297 K HA 0.385 4.704 4.320 -0.002 0.000 0.252 297 K C -2.728 173.917 176.600 0.075 0.000 0.943 297 K CA -2.198 54.122 56.287 0.055 0.000 0.808 297 K CB 2.341 34.875 32.500 0.057 0.000 1.142 297 K HN -0.131 nan 8.250 nan 0.000 0.426 298 P HA 0.033 nan 4.420 nan 0.000 0.268 298 P C -0.215 177.165 177.300 0.134 0.000 1.204 298 P CA -0.216 62.961 63.100 0.128 0.000 0.768 298 P CB 0.525 32.316 31.700 0.152 0.000 0.842 299 L N 0.438 121.745 121.223 0.139 0.000 2.818 299 L HA 0.502 4.841 4.340 -0.002 0.000 0.243 299 L C 1.196 178.152 176.870 0.144 0.000 1.185 299 L CA 0.056 54.971 54.840 0.124 0.000 0.988 299 L CB -0.866 41.258 42.059 0.109 0.000 1.292 299 L HN 0.632 nan 8.230 nan 0.000 0.519 300 G N 0.517 109.431 108.800 0.191 0.000 2.527 300 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.268 300 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.268 300 G C 0.123 175.134 174.900 0.185 0.000 1.175 300 G CA 0.099 45.340 45.100 0.236 0.000 0.962 300 G HN 0.912 nan 8.290 nan 0.000 0.560 301 A N 0.131 123.054 122.820 0.171 0.000 2.366 301 A HA 0.715 5.034 4.320 -0.002 0.000 0.272 301 A C 0.789 178.462 177.584 0.148 0.000 1.135 301 A CA 0.629 52.752 52.037 0.144 0.000 0.804 301 A CB 0.541 19.626 19.000 0.142 0.000 1.064 301 A HN 2.308 nan 8.150 nan 0.000 0.499 302 V N 0.310 120.316 119.914 0.153 0.000 2.863 302 V HA 0.706 4.825 4.120 -0.002 0.000 0.307 302 V C 1.074 177.271 176.094 0.172 0.000 1.061 302 V CA 0.102 62.504 62.300 0.170 0.000 1.024 302 V CB 1.031 32.997 31.823 0.238 0.000 1.049 302 V HN 1.237 nan 8.190 nan 0.000 0.471 303 A N 2.857 125.737 122.820 0.100 0.000 1.970 303 A HA 0.177 4.496 4.320 -0.002 0.000 0.216 303 A C 1.231 178.784 177.584 -0.052 0.000 1.170 303 A CA 0.872 52.923 52.037 0.025 0.000 0.645 303 A CB -0.515 18.411 19.000 -0.124 0.000 0.816 303 A HN 1.088 nan 8.150 nan 0.000 0.447 304 L N 0.931 122.129 121.223 -0.041 0.000 2.385 304 L HA 0.172 4.511 4.340 -0.002 0.000 0.281 304 L C 1.061 177.848 176.870 -0.139 0.000 1.106 304 L CA 0.126 54.898 54.840 -0.114 0.000 0.856 304 L CB 0.208 42.267 42.059 -0.000 0.000 1.186 304 L HN 0.282 nan 8.230 nan 0.000 0.453 305 K N 1.790 121.938 120.400 -0.421 0.000 2.000 305 K HA -0.246 4.073 4.320 -0.002 0.000 0.218 305 K C 1.994 178.527 176.600 -0.111 0.000 1.053 305 K CA 2.327 58.356 56.287 -0.430 0.000 0.946 305 K CB -0.306 31.885 32.500 -0.514 0.000 0.723 305 K HN 0.936 nan 8.250 nan 0.000 0.446 306 S N 0.440 116.096 115.700 -0.073 0.000 2.380 306 S HA -0.266 4.203 4.470 -0.002 0.000 0.229 306 S C 2.009 176.663 174.600 0.089 0.000 1.043 306 S CA 1.739 59.945 58.200 0.011 0.000 1.038 306 S CB -0.708 62.503 63.200 0.019 0.000 0.872 306 S HN 0.417 nan 8.310 nan 0.000 0.456 307 Y N 2.054 122.342 120.300 -0.020 0.000 2.490 307 Y HA 0.251 4.799 4.550 -0.003 0.000 0.285 307 Y C 2.272 178.191 175.900 0.032 0.000 1.117 307 Y CA 0.763 58.867 58.100 0.007 0.000 1.262 307 Y CB -0.242 38.223 38.460 0.008 0.000 1.043 307 Y HN 0.247 nan 8.280 nan 0.000 0.553 308 E N 0.923 121.116 120.200 -0.012 0.000 2.106 308 E HA -0.183 4.167 4.350 -0.002 0.000 0.192 308 E C 1.685 178.261 176.600 -0.039 0.000 0.984 308 E CA 1.856 58.248 56.400 -0.013 0.000 0.806 308 E CB -0.063 29.753 29.700 0.194 0.000 0.750 308 E HN 0.615 nan 8.360 nan 0.000 0.458 309 E N -0.015 120.177 120.200 -0.014 0.000 2.152 309 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 309 E C 1.909 178.475 176.600 -0.058 0.000 0.983 309 E CA 0.995 57.389 56.400 -0.010 0.000 0.818 309 E CB -0.059 29.650 29.700 0.015 0.000 0.758 309 E HN 0.359 nan 8.360 nan 0.000 0.467 310 E N 0.533 120.671 120.200 -0.102 0.000 2.106 310 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 310 E C 1.737 178.221 176.600 -0.194 0.000 0.984 310 E CA 0.624 56.953 56.400 -0.118 0.000 0.806 310 E CB 0.129 29.792 29.700 -0.062 0.000 0.750 310 E HN 0.226 nan 8.360 nan 0.000 0.458 311 L N -0.033 120.995 121.223 -0.325 0.000 2.492 311 L HA 0.082 4.421 4.340 -0.002 0.000 0.223 311 L C 2.277 179.066 176.870 -0.136 0.000 1.132 311 L CA 0.336 55.014 54.840 -0.270 0.000 0.850 311 L CB -0.088 41.749 42.059 -0.371 0.000 0.966 311 L HN 0.186 nan 8.230 nan 0.000 0.454 312 A N 0.338 123.099 122.820 -0.098 0.000 2.019 312 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 312 A C 2.192 179.743 177.584 -0.055 0.000 1.164 312 A CA 1.507 53.513 52.037 -0.051 0.000 0.644 312 A CB -0.224 18.763 19.000 -0.021 0.000 0.805 312 A HN 0.245 nan 8.150 nan 0.000 0.449 313 K N 0.410 120.773 120.400 -0.062 0.000 2.089 313 K HA -0.171 4.149 4.320 -0.002 0.000 0.210 313 K C 0.596 177.149 176.600 -0.077 0.000 1.048 313 K CA 1.228 57.479 56.287 -0.060 0.000 0.926 313 K CB -0.274 32.193 32.500 -0.055 0.000 0.714 313 K HN 0.512 nan 8.250 nan 0.000 0.448 314 D N 0.164 120.508 120.400 -0.093 0.000 2.412 314 D HA -0.022 4.617 4.640 -0.002 0.000 0.257 314 D C -1.653 174.564 176.300 -0.137 0.000 1.217 314 D CA -1.892 52.031 54.000 -0.129 0.000 0.897 314 D CB 1.032 41.749 40.800 -0.139 0.000 1.132 314 D HN -0.028 nan 8.370 nan 0.000 0.493 315 P HA -0.176 nan 4.420 nan 0.000 0.215 315 P C 1.122 178.334 177.300 -0.148 0.000 1.153 315 P CA 1.123 64.142 63.100 -0.134 0.000 0.853 315 P CB 0.331 31.940 31.700 -0.151 0.000 0.788 316 R N -0.488 119.844 120.500 -0.280 0.000 2.083 316 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 316 R C 2.478 178.719 176.300 -0.098 0.000 1.137 316 R CA 1.301 57.184 56.100 -0.362 0.000 0.951 316 R CB -0.856 28.789 30.300 -1.092 0.000 0.851 316 R HN 0.190 nan 8.270 nan 0.000 0.434 317 I N 0.919 121.428 120.570 -0.101 0.000 2.252 317 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 317 I C 2.535 178.681 176.117 0.048 0.000 1.102 317 I CA 1.297 62.635 61.300 0.064 0.000 1.385 317 I CB -1.502 36.510 38.000 0.020 0.000 1.064 317 I HN 0.152 nan 8.210 nan 0.000 0.414 318 A N 1.020 123.836 122.820 -0.007 0.000 1.940 318 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 318 A C 2.544 180.135 177.584 0.012 0.000 1.176 318 A CA 2.103 54.138 52.037 -0.003 0.000 0.631 318 A CB -0.641 18.344 19.000 -0.025 0.000 0.814 318 A HN 0.433 nan 8.150 nan 0.000 0.446 319 A N -1.509 121.325 122.820 0.022 0.000 1.903 319 A HA 0.049 4.368 4.320 -0.002 0.000 0.213 319 A C 2.257 179.871 177.584 0.051 0.000 1.185 319 A CA 1.899 53.956 52.037 0.034 0.000 0.628 319 A CB -1.082 17.945 19.000 0.045 0.000 0.830 319 A HN 0.389 nan 8.150 nan 0.000 0.446 320 T N 0.074 114.693 114.554 0.108 0.000 2.684 320 T HA -0.230 4.120 4.350 -0.002 0.000 0.267 320 T C 1.936 176.667 174.700 0.051 0.000 1.036 320 T CA 2.102 64.267 62.100 0.109 0.000 1.148 320 T CB -0.310 68.681 68.868 0.205 0.000 0.863 320 T HN 0.433 nan 8.240 nan 0.000 0.436 321 M N 1.418 121.048 119.600 0.048 0.000 2.117 321 M HA -0.013 4.466 4.480 -0.002 0.000 0.262 321 M C 2.061 178.320 176.300 -0.069 0.000 1.065 321 M CA 1.579 56.883 55.300 0.006 0.000 1.114 321 M CB -0.528 32.084 32.600 0.019 0.000 1.361 321 M HN 0.195 nan 8.290 nan 0.000 0.408 322 E N -0.599 119.572 120.200 -0.047 0.000 2.106 322 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 322 E C 1.565 178.111 176.600 -0.089 0.000 0.984 322 E CA 1.029 57.388 56.400 -0.069 0.000 0.806 322 E CB -0.050 29.628 29.700 -0.036 0.000 0.750 322 E HN 0.588 nan 8.360 nan 0.000 0.458 323 N N 0.408 119.070 118.700 -0.063 0.000 2.188 323 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 323 N C 1.643 177.086 175.510 -0.111 0.000 1.018 323 N CA 1.133 54.144 53.050 -0.066 0.000 0.858 323 N CB -0.188 38.280 38.487 -0.032 0.000 0.989 323 N HN 0.153 nan 8.380 nan 0.000 0.426 324 A N 0.655 123.392 122.820 -0.138 0.000 2.015 324 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 324 A C 2.092 179.322 177.584 -0.590 0.000 1.163 324 A CA 0.998 52.894 52.037 -0.235 0.000 0.646 324 A CB -0.359 18.569 19.000 -0.120 0.000 0.806 324 A HN 0.277 nan 8.150 nan 0.000 0.448 325 Q N -0.846 118.625 119.800 -0.549 0.000 2.378 325 Q HA 0.048 4.387 4.340 -0.002 0.000 0.205 325 Q C 0.858 176.621 176.000 -0.394 0.000 0.954 325 Q CA 0.880 56.281 55.803 -0.669 0.000 0.901 325 Q CB 0.123 28.641 28.738 -0.368 0.000 0.981 325 Q HN 0.581 nan 8.270 nan 0.000 0.483 326 K N -0.756 119.490 120.400 -0.258 0.000 2.478 326 K HA 0.232 4.551 4.320 -0.002 0.000 0.205 326 K C -0.076 176.450 176.600 -0.123 0.000 1.033 326 K CA -0.256 55.938 56.287 -0.154 0.000 1.091 326 K CB 1.475 33.916 32.500 -0.099 0.000 0.844 326 K HN 0.051 nan 8.250 nan 0.000 0.507 327 G N 1.370 110.077 108.800 -0.154 0.000 2.521 327 G HA2 0.236 4.195 3.960 -0.002 0.000 0.323 327 G HA3 0.236 4.195 3.960 -0.002 0.000 0.323 327 G C -0.951 173.944 174.900 -0.009 0.000 1.211 327 G CA -0.592 44.470 45.100 -0.064 0.000 0.979 327 G HN 0.212 nan 8.290 nan 0.000 0.490 328 E N 0.594 120.847 120.200 0.088 0.000 2.134 328 E HA 0.308 4.657 4.350 -0.002 0.000 0.278 328 E C -0.320 176.504 176.600 0.374 0.000 0.959 328 E CA -0.848 55.670 56.400 0.196 0.000 0.783 328 E CB 1.659 31.490 29.700 0.218 0.000 1.095 328 E HN 0.145 nan 8.360 nan 0.000 0.399 329 I N 3.399 124.126 120.570 0.261 0.000 2.662 329 I HA -0.067 4.102 4.170 -0.002 0.000 0.285 329 I C 0.893 177.215 176.117 0.341 0.000 1.161 329 I CA 0.303 61.753 61.300 0.249 0.000 1.415 329 I CB -0.171 37.846 38.000 0.028 0.000 1.385 329 I HN 0.780 nan 8.210 nan 0.000 0.552 330 M N 9.052 128.852 119.600 0.333 0.000 2.427 330 M HA 0.104 4.583 4.480 -0.002 0.000 0.345 330 M C -2.074 174.246 176.300 0.033 0.000 1.653 330 M CA -1.126 54.135 55.300 -0.065 0.000 1.138 330 M CB 0.124 32.627 32.600 -0.162 0.000 1.995 330 M HN 0.234 nan 8.290 nan 0.000 0.459 331 P HA -0.050 nan 4.420 nan 0.000 0.260 331 P C -0.757 176.450 177.300 -0.155 0.000 1.172 331 P CA 0.548 63.472 63.100 -0.295 0.000 0.760 331 P CB 0.088 31.359 31.700 -0.714 0.000 0.773 332 N N 2.776 121.489 118.700 0.021 0.000 2.413 332 N HA 0.053 4.792 4.740 -0.002 0.000 0.207 332 N C 0.555 176.106 175.510 0.068 0.000 1.206 332 N CA -0.322 52.803 53.050 0.126 0.000 0.832 332 N CB -0.632 38.044 38.487 0.313 0.000 1.037 332 N HN 0.391 nan 8.380 nan 0.000 0.467 333 I N -4.285 116.221 120.570 -0.108 0.000 2.970 333 I HA 0.412 4.581 4.170 -0.002 0.000 0.310 333 I C -1.414 174.641 176.117 -0.104 0.000 1.010 333 I CA -2.288 58.938 61.300 -0.122 0.000 1.228 333 I CB 0.863 38.645 38.000 -0.364 0.000 1.433 333 I HN -0.225 nan 8.210 nan 0.000 0.573 334 P HA -0.051 nan 4.420 nan 0.000 0.224 334 P C 1.010 178.278 177.300 -0.054 0.000 1.157 334 P CA 1.202 64.273 63.100 -0.049 0.000 0.799 334 P CB 0.135 31.821 31.700 -0.023 0.000 0.809 335 Q N -1.249 118.488 119.800 -0.107 0.000 2.488 335 Q HA 0.031 4.370 4.340 -0.002 0.000 0.211 335 Q C 2.050 178.076 176.000 0.043 0.000 0.967 335 Q CA 0.591 56.368 55.803 -0.043 0.000 0.926 335 Q CB -0.633 28.055 28.738 -0.084 0.000 0.992 335 Q HN 0.088 nan 8.270 nan 0.000 0.506 336 M N 0.424 119.998 119.600 -0.044 0.000 2.149 336 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 336 M C 1.825 178.159 176.300 0.056 0.000 1.064 336 M CA 1.818 57.085 55.300 -0.055 0.000 1.102 336 M CB -0.336 32.171 32.600 -0.154 0.000 1.369 336 M HN 0.278 nan 8.290 nan 0.000 0.408 337 S N -0.584 115.204 115.700 0.146 0.000 2.423 337 S HA 0.012 4.481 4.470 -0.002 0.000 0.231 337 S C 2.031 176.776 174.600 0.243 0.000 1.014 337 S CA 0.905 59.255 58.200 0.249 0.000 0.965 337 S CB -0.898 62.382 63.200 0.133 0.000 0.785 337 S HN 0.517 nan 8.310 nan 0.000 0.495 338 A N 1.090 124.019 122.820 0.181 0.000 1.935 338 A HA 0.232 4.551 4.320 -0.002 0.000 0.214 338 A C 1.831 179.553 177.584 0.230 0.000 1.178 338 A CA 0.752 52.901 52.037 0.186 0.000 0.640 338 A CB -0.957 18.120 19.000 0.128 0.000 0.825 338 A HN 0.553 nan 8.150 nan 0.000 0.447 339 F N -0.397 119.557 119.950 0.007 0.000 2.065 339 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 339 F C 2.063 177.791 175.800 -0.120 0.000 1.112 339 F CA 2.141 60.043 58.000 -0.165 0.000 1.212 339 F CB -0.453 38.294 39.000 -0.421 0.000 0.975 339 F HN 0.406 nan 8.300 nan 0.000 0.476 340 W N -0.903 120.563 121.300 0.277 0.000 2.318 340 W HA -0.294 4.365 4.660 -0.001 0.000 0.313 340 W C 2.539 179.084 176.519 0.044 0.000 1.221 340 W CA 1.543 58.975 57.345 0.144 0.000 1.266 340 W CB -1.133 28.414 29.460 0.145 0.000 1.150 340 W HN 0.250 nan 8.180 nan 0.000 0.496 341 Y N 0.993 121.423 120.300 0.216 0.000 2.224 341 Y HA -0.229 4.320 4.550 -0.002 0.000 0.289 341 Y C 2.229 178.141 175.900 0.020 0.000 1.146 341 Y CA 2.031 60.194 58.100 0.105 0.000 1.182 341 Y CB -0.698 37.814 38.460 0.086 0.000 0.983 341 Y HN -0.079 nan 8.280 nan 0.000 0.524 342 A N -0.566 122.238 122.820 -0.026 0.000 1.872 342 A HA -0.092 4.227 4.320 -0.002 0.000 0.214 342 A C 2.232 179.661 177.584 -0.258 0.000 1.187 342 A CA 1.754 53.685 52.037 -0.175 0.000 0.614 342 A CB -1.205 17.724 19.000 -0.120 0.000 0.826 342 A HN 0.302 nan 8.150 nan 0.000 0.442 343 V N 0.084 119.792 119.914 -0.343 0.000 2.626 343 V HA -0.188 3.931 4.120 -0.002 0.000 0.252 343 V C 2.556 178.605 176.094 -0.075 0.000 1.067 343 V CA 2.044 64.179 62.300 -0.276 0.000 1.081 343 V CB -0.866 30.664 31.823 -0.488 0.000 0.686 343 V HN 0.627 nan 8.190 nan 0.000 0.468 344 R N 0.459 120.930 120.500 -0.047 0.000 2.066 344 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 344 R C 2.223 178.467 176.300 -0.093 0.000 1.131 344 R CA 1.940 58.033 56.100 -0.011 0.000 0.955 344 R CB -0.364 29.947 30.300 0.018 0.000 0.851 344 R HN 0.550 nan 8.270 nan 0.000 0.432 345 T N 0.151 114.574 114.554 -0.218 0.000 3.035 345 T HA 0.042 4.391 4.350 -0.002 0.000 0.268 345 T C 1.600 176.223 174.700 -0.128 0.000 1.109 345 T CA 0.793 62.764 62.100 -0.214 0.000 1.119 345 T CB 0.084 68.745 68.868 -0.346 0.000 0.900 345 T HN 0.374 nan 8.240 nan 0.000 0.503 346 A N 1.425 124.178 122.820 -0.111 0.000 1.835 346 A HA 0.088 4.407 4.320 -0.002 0.000 0.213 346 A C 2.494 180.057 177.584 -0.035 0.000 1.210 346 A CA 0.883 52.878 52.037 -0.070 0.000 0.605 346 A CB -0.933 18.022 19.000 -0.074 0.000 0.860 346 A HN 0.313 nan 8.150 nan 0.000 0.447 347 V N 0.492 120.402 119.914 -0.007 0.000 2.490 347 V HA -0.246 3.873 4.120 -0.002 0.000 0.250 347 V C 2.372 178.470 176.094 0.006 0.000 1.061 347 V CA 1.841 64.153 62.300 0.021 0.000 1.064 347 V CB -0.843 31.027 31.823 0.078 0.000 0.670 347 V HN 0.519 nan 8.190 nan 0.000 0.461 348 I N 0.551 121.117 120.570 -0.006 0.000 2.202 348 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 348 I C 2.354 178.458 176.117 -0.021 0.000 1.091 348 I CA 1.440 62.732 61.300 -0.013 0.000 1.368 348 I CB -0.425 37.563 38.000 -0.020 0.000 1.058 348 I HN 0.346 nan 8.210 nan 0.000 0.410 349 N N 1.068 119.751 118.700 -0.029 0.000 2.216 349 N HA -0.080 4.659 4.740 -0.002 0.000 0.183 349 N C 1.886 177.382 175.510 -0.024 0.000 1.017 349 N CA 1.483 54.516 53.050 -0.028 0.000 0.861 349 N CB -0.435 38.032 38.487 -0.034 0.000 0.986 349 N HN 0.327 nan 8.380 nan 0.000 0.428 350 A N 0.970 123.776 122.820 -0.023 0.000 1.902 350 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 350 A C 2.326 179.897 177.584 -0.022 0.000 1.181 350 A CA 1.941 53.965 52.037 -0.021 0.000 0.623 350 A CB -0.785 18.204 19.000 -0.018 0.000 0.818 350 A HN 0.313 nan 8.150 nan 0.000 0.443 351 A N 0.160 122.967 122.820 -0.022 0.000 1.929 351 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 351 A C 2.483 180.050 177.584 -0.029 0.000 1.176 351 A CA 2.057 54.077 52.037 -0.028 0.000 0.628 351 A CB -0.899 18.084 19.000 -0.029 0.000 0.816 351 A HN 0.976 nan 8.150 nan 0.000 0.444 352 S N -1.385 114.300 115.700 -0.025 0.000 2.399 352 S HA 0.253 4.722 4.470 -0.002 0.000 0.231 352 S C 1.518 176.104 174.600 -0.023 0.000 1.022 352 S CA 1.447 59.633 58.200 -0.024 0.000 0.983 352 S CB -0.605 62.583 63.200 -0.020 0.000 0.803 352 S HN 2.004 nan 8.310 nan 0.000 0.480 353 G N 0.822 109.608 108.800 -0.023 0.000 2.131 353 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.201 353 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.201 353 G C 0.585 175.474 174.900 -0.018 0.000 1.000 353 G CA 0.270 45.357 45.100 -0.022 0.000 0.680 353 G HN 0.528 nan 8.290 nan 0.000 0.514 354 R N -0.258 120.230 120.500 -0.019 0.000 2.127 354 R HA 0.299 4.638 4.340 -0.002 0.000 0.217 354 R C 0.978 177.268 176.300 -0.016 0.000 1.074 354 R CA 1.643 57.733 56.100 -0.017 0.000 0.991 354 R CB 0.125 30.414 30.300 -0.018 0.000 0.895 354 R HN 0.553 nan 8.270 nan 0.000 0.450 355 Q N -0.761 119.028 119.800 -0.018 0.000 2.284 355 Q HA 0.202 4.541 4.340 -0.002 0.000 0.269 355 Q C -1.397 174.593 176.000 -0.017 0.000 1.026 355 Q CA -0.537 55.256 55.803 -0.017 0.000 0.831 355 Q CB 2.365 31.092 28.738 -0.019 0.000 1.322 355 Q HN 0.198 nan 8.270 nan 0.000 0.419 356 T N -0.967 113.579 114.554 -0.014 0.000 2.750 356 T HA 0.162 4.511 4.350 -0.002 0.000 0.286 356 T C 1.424 176.116 174.700 -0.013 0.000 0.911 356 T CA -0.315 61.777 62.100 -0.013 0.000 1.130 356 T CB 0.054 68.916 68.868 -0.009 0.000 0.873 356 T HN 0.493 nan 8.240 nan 0.000 0.536 357 V N 3.408 123.313 119.914 -0.015 0.000 2.378 357 V HA -0.490 3.629 4.120 -0.002 0.000 0.169 357 V C 2.273 178.358 176.094 -0.015 0.000 0.985 357 V CA 2.626 64.916 62.300 -0.015 0.000 1.533 357 V CB -1.773 30.043 31.823 -0.011 0.000 1.063 357 V HN 0.944 nan 8.190 nan 0.000 0.467 358 D N 0.690 121.084 120.400 -0.010 0.000 2.203 358 D HA -0.065 4.574 4.640 -0.002 0.000 0.199 358 D C 1.898 178.192 176.300 -0.011 0.000 0.997 358 D CA 1.799 55.793 54.000 -0.009 0.000 0.863 358 D CB -0.329 40.470 40.800 -0.003 0.000 0.928 358 D HN 0.723 nan 8.370 nan 0.000 0.458 359 A N 0.496 123.309 122.820 -0.012 0.000 1.878 359 A HA 0.282 4.601 4.320 -0.002 0.000 0.213 359 A C 2.231 179.804 177.584 -0.019 0.000 1.192 359 A CA 1.321 53.350 52.037 -0.013 0.000 0.619 359 A CB -0.733 18.260 19.000 -0.011 0.000 0.837 359 A HN 0.219 nan 8.150 nan 0.000 0.446 360 A N -0.360 122.446 122.820 -0.023 0.000 1.930 360 A HA 0.059 4.379 4.320 -0.002 0.000 0.217 360 A C 2.150 179.711 177.584 -0.039 0.000 1.175 360 A CA 1.309 53.327 52.037 -0.032 0.000 0.627 360 A CB -0.537 18.443 19.000 -0.032 0.000 0.815 360 A HN 0.436 nan 8.150 nan 0.000 0.443 361 L N -0.814 120.388 121.223 -0.034 0.000 2.027 361 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 361 L C 3.039 179.886 176.870 -0.040 0.000 1.074 361 L CA 1.151 55.967 54.840 -0.038 0.000 0.745 361 L CB -0.394 41.647 42.059 -0.030 0.000 0.898 361 L HN 0.407 nan 8.230 nan 0.000 0.433 362 A N -0.472 122.331 122.820 -0.029 0.000 2.015 362 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 362 A C 2.431 180.001 177.584 -0.022 0.000 1.163 362 A CA 1.433 53.456 52.037 -0.023 0.000 0.646 362 A CB -0.541 18.451 19.000 -0.014 0.000 0.806 362 A HN 0.414 nan 8.150 nan 0.000 0.448 363 A N 0.046 122.851 122.820 -0.026 0.000 1.872 363 A HA 0.237 4.556 4.320 -0.002 0.000 0.214 363 A C 2.510 180.073 177.584 -0.034 0.000 1.187 363 A CA 1.771 53.794 52.037 -0.024 0.000 0.614 363 A CB -1.077 17.908 19.000 -0.025 0.000 0.826 363 A HN 1.001 nan 8.150 nan 0.000 0.442 364 A N -0.756 122.030 122.820 -0.057 0.000 1.892 364 A HA -0.298 4.021 4.320 -0.002 0.000 0.218 364 A C 2.160 179.699 177.584 -0.075 0.000 1.188 364 A CA 1.912 53.896 52.037 -0.088 0.000 0.631 364 A CB -0.760 18.159 19.000 -0.136 0.000 0.822 364 A HN 0.622 nan 8.150 nan 0.000 0.447 365 Q N -1.033 118.729 119.800 -0.063 0.000 2.152 365 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 365 Q C 2.384 178.378 176.000 -0.009 0.000 0.985 365 Q CA 2.408 58.187 55.803 -0.040 0.000 0.863 365 Q CB -0.337 28.381 28.738 -0.034 0.000 0.904 365 Q HN 0.944 nan 8.270 nan 0.000 0.422 366 T N -1.000 113.551 114.554 -0.005 0.000 2.812 366 T HA -0.097 4.252 4.350 -0.002 0.000 0.264 366 T C 1.233 175.946 174.700 0.021 0.000 1.042 366 T CA 1.209 63.315 62.100 0.010 0.000 1.140 366 T CB -0.359 68.513 68.868 0.008 0.000 0.870 366 T HN 0.407 nan 8.240 nan 0.000 0.445 367 N N 1.009 119.720 118.700 0.018 0.000 2.295 367 N HA 0.408 5.147 4.740 -0.002 0.000 0.221 367 N C 1.272 176.818 175.510 0.060 0.000 1.129 367 N CA 0.273 53.348 53.050 0.043 0.000 0.836 367 N CB 0.400 38.917 38.487 0.050 0.000 1.040 367 N HN 0.538 nan 8.380 nan 0.000 0.494 368 A N 1.138 123.981 122.820 0.038 0.000 1.997 368 A HA 0.499 4.818 4.320 -0.002 0.000 0.214 368 A C 2.252 179.894 177.584 0.097 0.000 1.458 368 A CA 0.803 52.871 52.037 0.051 0.000 0.692 368 A CB -0.858 18.128 19.000 -0.023 0.000 1.145 368 A HN 0.288 nan 8.150 nan 0.000 0.515 369 A N -0.155 122.724 122.820 0.099 0.000 1.969 369 A HA 0.265 4.584 4.320 -0.002 0.000 0.218 369 A C 2.320 179.958 177.584 0.089 0.000 1.169 369 A CA 2.063 54.178 52.037 0.130 0.000 0.635 369 A CB -0.746 18.333 19.000 0.132 0.000 0.810 369 A HN 1.006 nan 8.150 nan 0.000 0.445 370 A N -1.295 121.565 122.820 0.066 0.000 1.903 370 A HA 0.134 4.453 4.320 -0.002 0.000 0.213 370 A C 1.776 179.389 177.584 0.047 0.000 1.185 370 A CA 1.374 53.441 52.037 0.050 0.000 0.628 370 A CB -0.271 18.753 19.000 0.040 0.000 0.830 370 A HN 0.362 nan 8.150 nan 0.000 0.446 371 M N 0.106 119.740 119.600 0.057 0.000 2.628 371 M HA 0.252 4.731 4.480 -0.002 0.000 0.232 371 M C 1.889 178.217 176.300 0.045 0.000 1.128 371 M CA 0.277 55.608 55.300 0.051 0.000 1.040 371 M CB -1.351 31.293 32.600 0.073 0.000 1.608 371 M HN 0.471 nan 8.290 nan 0.000 0.507 372 A N 0.422 123.278 122.820 0.061 0.000 1.874 372 A HA -0.060 4.259 4.320 -0.002 0.000 0.214 372 A C 2.264 179.868 177.584 0.034 0.000 1.189 372 A CA 1.976 54.050 52.037 0.062 0.000 0.615 372 A CB -0.712 18.347 19.000 0.099 0.000 0.830 372 A HN 0.510 nan 8.150 nan 0.000 0.443 373 T N -2.455 112.118 114.554 0.032 0.000 3.044 373 T HA 0.096 4.445 4.350 -0.002 0.000 0.255 373 T C 1.826 176.535 174.700 0.016 0.000 1.073 373 T CA 0.648 62.759 62.100 0.020 0.000 1.125 373 T CB -0.252 68.627 68.868 0.018 0.000 0.908 373 T HN 0.137 nan 8.240 nan 0.000 0.480 374 L N 2.351 123.584 121.223 0.017 0.000 1.990 374 L HA -0.156 4.183 4.340 -0.002 0.000 0.213 374 L C 2.722 179.599 176.870 0.012 0.000 1.072 374 L CA 2.809 57.658 54.840 0.014 0.000 0.755 374 L CB -0.819 41.249 42.059 0.016 0.000 0.889 374 L HN 0.484 nan 8.230 nan 0.000 0.432 375 E N 0.192 120.394 120.200 0.004 0.000 2.076 375 E HA -0.243 4.106 4.350 -0.002 0.000 0.190 375 E C 2.003 178.609 176.600 0.011 0.000 0.979 375 E CA 0.970 57.370 56.400 0.000 0.000 0.807 375 E CB -0.640 29.044 29.700 -0.026 0.000 0.761 375 E HN 0.387 nan 8.360 nan 0.000 0.454 376 K N 1.208 121.613 120.400 0.009 0.000 2.000 376 K HA -0.160 4.160 4.320 -0.002 0.000 0.218 376 K C 2.463 179.082 176.600 0.032 0.000 1.053 376 K CA 1.923 58.218 56.287 0.014 0.000 0.946 376 K CB -0.543 31.963 32.500 0.010 0.000 0.723 376 K HN 0.261 nan 8.250 nan 0.000 0.446 377 L N 0.255 121.496 121.223 0.030 0.000 2.012 377 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 377 L C 2.883 179.804 176.870 0.084 0.000 1.073 377 L CA 1.572 56.434 54.840 0.038 0.000 0.748 377 L CB -0.633 41.428 42.059 0.004 0.000 0.891 377 L HN 0.317 nan 8.230 nan 0.000 0.431 378 M N 0.286 119.930 119.600 0.073 0.000 2.059 378 M HA -0.162 4.317 4.480 -0.002 0.000 0.259 378 M C 2.299 178.676 176.300 0.128 0.000 1.072 378 M CA 1.847 57.215 55.300 0.113 0.000 1.117 378 M CB -0.302 32.339 32.600 0.068 0.000 1.320 378 M HN -0.081 nan 8.290 nan 0.000 0.408 379 K N 0.537 120.977 120.400 0.067 0.000 2.002 379 K HA -0.024 4.295 4.320 -0.002 0.000 0.209 379 K C 2.171 178.796 176.600 0.041 0.000 1.048 379 K CA 1.815 58.124 56.287 0.036 0.000 0.930 379 K CB -1.563 30.941 32.500 0.005 0.000 0.714 379 K HN 0.500 nan 8.250 nan 0.000 0.438 380 A N 0.804 123.657 122.820 0.053 0.000 1.986 380 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 380 A C 2.147 179.795 177.584 0.106 0.000 1.171 380 A CA 1.500 53.570 52.037 0.054 0.000 0.640 380 A CB -0.707 18.326 19.000 0.055 0.000 0.811 380 A HN 0.351 nan 8.150 nan 0.000 0.451 381 F N 0.473 120.422 119.950 -0.001 0.000 2.094 381 F HA -0.074 4.452 4.527 -0.002 0.000 0.291 381 F C 2.258 178.068 175.800 0.016 0.000 1.109 381 F CA 1.608 59.613 58.000 0.009 0.000 1.221 381 F CB 0.004 39.009 39.000 0.008 0.000 1.014 381 F HN 0.157 nan 8.300 nan 0.000 0.473 382 E N 0.008 120.157 120.200 -0.084 0.000 2.265 382 E HA -0.186 4.164 4.350 -0.002 0.000 0.196 382 E C 2.214 178.723 176.600 -0.152 0.000 0.996 382 E CA 1.052 57.342 56.400 -0.184 0.000 0.832 382 E CB -0.645 29.042 29.700 -0.022 0.000 0.756 382 E HN 0.376 nan 8.360 nan 0.000 0.491 383 S N 0.894 116.535 115.700 -0.097 0.000 2.335 383 S HA -0.068 4.401 4.470 -0.002 0.000 0.217 383 S C 1.837 176.402 174.600 -0.058 0.000 1.032 383 S CA 0.844 58.997 58.200 -0.079 0.000 0.985 383 S CB -0.145 63.002 63.200 -0.087 0.000 0.896 383 S HN 0.336 nan 8.310 nan 0.000 0.445 384 L N 2.164 123.346 121.223 -0.069 0.000 2.109 384 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 384 L C 2.077 178.926 176.870 -0.035 0.000 1.086 384 L CA 2.634 57.480 54.840 0.010 0.000 0.760 384 L CB -1.785 40.290 42.059 0.026 0.000 0.910 384 L HN 0.423 nan 8.230 nan 0.000 0.437 385 K N 0.559 120.782 120.400 -0.296 0.000 2.025 385 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 385 K C 2.261 178.727 176.600 -0.223 0.000 1.049 385 K CA 1.877 57.921 56.287 -0.405 0.000 0.933 385 K CB -0.848 30.971 32.500 -1.135 0.000 0.714 385 K HN 0.265 nan 8.250 nan 0.000 0.438 386 S N -0.542 115.044 115.700 -0.189 0.000 2.355 386 S HA -0.118 4.351 4.470 -0.002 0.000 0.222 386 S C 1.706 176.301 174.600 -0.009 0.000 1.031 386 S CA 0.792 58.941 58.200 -0.085 0.000 0.993 386 S CB -0.581 62.583 63.200 -0.060 0.000 0.859 386 S HN 0.455 nan 8.310 nan 0.000 0.453 387 F N 2.722 122.604 119.950 -0.114 0.000 2.091 387 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 387 F C 2.667 178.425 175.800 -0.070 0.000 1.103 387 F CA 2.363 60.315 58.000 -0.080 0.000 1.228 387 F CB -0.804 38.151 39.000 -0.074 0.000 0.984 387 F HN 0.271 nan 8.300 nan 0.000 0.477 388 Q N 0.384 120.150 119.800 -0.057 0.000 2.077 388 Q HA -0.251 4.088 4.340 -0.002 0.000 0.206 388 Q C 2.061 177.962 176.000 -0.164 0.000 0.989 388 Q CA 2.288 58.013 55.803 -0.130 0.000 0.853 388 Q CB -0.392 28.325 28.738 -0.035 0.000 0.907 388 Q HN 0.617 nan 8.270 nan 0.000 0.418 389 Q N -0.899 118.829 119.800 -0.121 0.000 2.230 389 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 389 Q C 2.185 178.112 176.000 -0.122 0.000 0.963 389 Q CA 1.397 57.139 55.803 -0.102 0.000 0.866 389 Q CB -0.192 28.503 28.738 -0.071 0.000 0.931 389 Q HN 0.566 nan 8.270 nan 0.000 0.452 390 Q N 2.014 121.721 119.800 -0.156 0.000 2.062 390 Q HA -0.184 4.155 4.340 -0.002 0.000 0.196 390 Q C 1.813 177.678 176.000 -0.224 0.000 0.967 390 Q CA 1.647 57.355 55.803 -0.158 0.000 0.832 390 Q CB -0.740 27.925 28.738 -0.121 0.000 0.899 390 Q HN 0.723 nan 8.270 nan 0.000 0.442 391 Q N 0.189 119.757 119.800 -0.386 0.000 2.172 391 Q HA -0.207 4.132 4.340 -0.002 0.000 0.200 391 Q C 2.227 178.087 176.000 -0.233 0.000 0.964 391 Q CA 1.442 57.010 55.803 -0.392 0.000 0.855 391 Q CB -0.331 27.997 28.738 -0.682 0.000 0.918 391 Q HN 0.849 nan 8.270 nan 0.000 0.444 392 Q N 0.752 120.434 119.800 -0.197 0.000 1.993 392 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 392 Q C 2.014 177.957 176.000 -0.094 0.000 0.984 392 Q CA 1.375 57.102 55.803 -0.126 0.000 0.837 392 Q CB -0.288 28.390 28.738 -0.100 0.000 0.902 392 Q HN 0.261 nan 8.270 nan 0.000 0.423 393 Q N -0.267 119.481 119.800 -0.086 0.000 2.378 393 Q HA -0.080 4.259 4.340 -0.002 0.000 0.205 393 Q C 2.317 178.279 176.000 -0.062 0.000 0.954 393 Q CA 1.702 57.467 55.803 -0.064 0.000 0.901 393 Q CB -0.215 28.491 28.738 -0.053 0.000 0.981 393 Q HN 0.766 nan 8.270 nan 0.000 0.483 394 Q N 0.607 120.360 119.800 -0.079 0.000 2.245 394 Q HA -0.092 4.247 4.340 -0.002 0.000 0.201 394 Q C 2.103 178.065 176.000 -0.063 0.000 0.955 394 Q CA 1.756 57.517 55.803 -0.070 0.000 0.870 394 Q CB -1.137 27.552 28.738 -0.083 0.000 0.945 394 Q HN 0.635 nan 8.270 nan 0.000 0.461 395 Q N -0.717 119.039 119.800 -0.073 0.000 2.119 395 Q HA -0.085 4.254 4.340 -0.002 0.000 0.201 395 Q C 2.267 178.240 176.000 -0.045 0.000 0.972 395 Q CA 2.627 58.394 55.803 -0.060 0.000 0.847 395 Q CB -1.197 27.500 28.738 -0.067 0.000 0.903 395 Q HN 1.029 nan 8.270 nan 0.000 0.433 396 Q N -1.079 118.695 119.800 -0.044 0.000 2.389 396 Q HA 0.221 4.560 4.340 -0.002 0.000 0.204 396 Q C 2.069 178.051 176.000 -0.030 0.000 0.944 396 Q CA 1.524 57.306 55.803 -0.034 0.000 0.908 396 Q CB -0.666 28.053 28.738 -0.033 0.000 1.002 396 Q HN 1.022 nan 8.270 nan 0.000 0.493 397 Q N -0.674 119.106 119.800 -0.034 0.000 2.320 397 Q HA 0.484 4.823 4.340 -0.002 0.000 0.201 397 Q C 1.520 177.504 176.000 -0.026 0.000 0.910 397 Q CA 0.803 56.589 55.803 -0.029 0.000 0.946 397 Q CB -1.026 27.693 28.738 -0.031 0.000 1.062 397 Q HN 0.997 nan 8.270 nan 0.000 0.503 398 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 398 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 398 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 398 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 398 Q HN 0.000 nan 8.270 nan 0.000 0.481