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 2br2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.813 118.512 115.700 -0.002 0.000 2.442 2 S HA 0.941 5.411 4.470 -0.001 0.000 0.297 2 S C -0.866 173.732 174.600 -0.003 0.000 1.131 2 S CA 0.005 58.204 58.200 -0.002 0.000 1.092 2 S CB 0.825 64.023 63.200 -0.002 0.000 0.998 2 S HN 0.795 nan 8.310 nan 0.000 0.478 3 S N 2.955 118.653 115.700 -0.004 0.000 2.569 3 S HA 0.520 4.990 4.470 -0.001 0.000 0.280 3 S C -0.597 173.999 174.600 -0.006 0.000 1.111 3 S CA -0.955 57.242 58.200 -0.005 0.000 0.887 3 S CB 0.926 64.123 63.200 -0.005 0.000 1.095 3 S HN 0.652 nan 8.310 nan 0.000 0.476 4 T N 4.145 118.695 114.554 -0.006 0.000 2.822 4 T HA 0.185 4.534 4.350 -0.001 0.000 0.288 4 T C -2.182 172.512 174.700 -0.011 0.000 0.991 4 T CA -0.296 61.800 62.100 -0.007 0.000 1.176 4 T CB -0.816 68.048 68.868 -0.007 0.000 0.951 4 T HN 0.528 nan 8.240 nan 0.000 0.526 5 P HA 0.087 nan 4.420 nan 0.000 0.263 5 P C 0.685 177.973 177.300 -0.020 0.000 1.195 5 P CA -0.134 62.955 63.100 -0.019 0.000 0.762 5 P CB 0.675 32.360 31.700 -0.026 0.000 0.799 6 S N 2.134 117.823 115.700 -0.019 0.000 2.528 6 S HA -0.103 4.367 4.470 -0.001 0.000 0.219 6 S C 1.218 175.805 174.600 -0.022 0.000 0.985 6 S CA 0.395 58.585 58.200 -0.018 0.000 0.914 6 S CB -0.667 62.525 63.200 -0.014 0.000 0.776 6 S HN 0.472 nan 8.310 nan 0.000 0.526 7 N N 1.763 120.446 118.700 -0.028 0.000 2.395 7 N HA -0.037 4.703 4.740 -0.001 0.000 0.175 7 N C 0.335 175.821 175.510 -0.041 0.000 1.029 7 N CA 0.294 53.323 53.050 -0.034 0.000 0.897 7 N CB -1.015 37.448 38.487 -0.040 0.000 0.991 7 N HN 0.493 nan 8.380 nan 0.000 0.441 8 Q N 0.439 120.212 119.800 -0.045 0.000 2.375 8 Q HA -0.059 4.281 4.340 -0.001 0.000 0.344 8 Q C -0.597 175.379 176.000 -0.041 0.000 1.169 8 Q CA 0.392 56.165 55.803 -0.050 0.000 1.035 8 Q CB -0.218 28.496 28.738 -0.041 0.000 1.222 8 Q HN 0.152 nan 8.270 nan 0.000 0.412 9 N N 0.953 119.626 118.700 -0.045 0.000 2.521 9 N HA 0.294 5.033 4.740 -0.001 0.000 0.236 9 N C -0.799 174.695 175.510 -0.026 0.000 1.067 9 N CA 0.203 53.233 53.050 -0.034 0.000 0.939 9 N CB -0.064 38.401 38.487 -0.037 0.000 1.201 9 N HN 0.741 nan 8.380 nan 0.000 0.511 10 I N 2.725 123.282 120.570 -0.021 0.000 2.741 10 I HA 0.107 4.277 4.170 -0.001 0.000 0.288 10 I C 0.624 176.731 176.117 -0.016 0.000 1.192 10 I CA 0.064 61.354 61.300 -0.016 0.000 1.426 10 I CB -0.544 37.447 38.000 -0.014 0.000 1.367 10 I HN 0.619 nan 8.210 nan 0.000 0.563 11 I N 8.059 128.620 120.570 -0.015 0.000 2.355 11 I HA 0.586 4.755 4.170 -0.001 0.000 0.288 11 I C -1.982 174.125 176.117 -0.017 0.000 0.999 11 I CA -2.061 59.229 61.300 -0.017 0.000 1.163 11 I CB 1.567 39.557 38.000 -0.017 0.000 1.316 11 I HN 0.656 nan 8.210 nan 0.000 0.454 12 P HA 0.119 nan 4.420 nan 0.000 0.265 12 P C 0.881 178.169 177.300 -0.020 0.000 1.187 12 P CA -0.014 63.076 63.100 -0.017 0.000 0.766 12 P CB 0.581 32.270 31.700 -0.017 0.000 0.820 13 I N 1.541 122.101 120.570 -0.017 0.000 2.248 13 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 13 I C 1.738 177.841 176.117 -0.024 0.000 1.107 13 I CA 1.496 62.785 61.300 -0.018 0.000 1.373 13 I CB -0.684 37.309 38.000 -0.012 0.000 1.055 13 I HN 0.324 nan 8.210 nan 0.000 0.418 14 I N 0.491 121.047 120.570 -0.023 0.000 2.286 14 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 14 I C 2.496 178.591 176.117 -0.037 0.000 1.115 14 I CA 1.616 62.901 61.300 -0.026 0.000 1.392 14 I CB -0.631 37.356 38.000 -0.021 0.000 1.065 14 I HN 0.125 nan 8.210 nan 0.000 0.418 15 K N 0.859 121.235 120.400 -0.039 0.000 2.116 15 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 15 K C 2.245 178.801 176.600 -0.074 0.000 1.052 15 K CA 0.913 57.170 56.287 -0.051 0.000 0.952 15 K CB 0.005 32.481 32.500 -0.041 0.000 0.729 15 K HN 0.182 nan 8.250 nan 0.000 0.446 16 K N 1.233 121.593 120.400 -0.066 0.000 2.063 16 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 16 K C 1.629 178.162 176.600 -0.111 0.000 1.048 16 K CA 1.731 57.967 56.287 -0.086 0.000 0.928 16 K CB 0.058 32.528 32.500 -0.050 0.000 0.713 16 K HN 0.179 nan 8.250 nan 0.000 0.442 17 E N 0.020 120.174 120.200 -0.076 0.000 2.110 17 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 17 E C 2.018 178.558 176.600 -0.101 0.000 0.988 17 E CA 1.427 57.785 56.400 -0.071 0.000 0.804 17 E CB 0.056 29.733 29.700 -0.040 0.000 0.745 17 E HN 0.278 nan 8.360 nan 0.000 0.458 18 S N 0.987 116.626 115.700 -0.101 0.000 2.359 18 S HA -0.196 4.274 4.470 -0.001 0.000 0.223 18 S C 2.060 176.551 174.600 -0.183 0.000 1.039 18 S CA 1.124 59.258 58.200 -0.111 0.000 1.042 18 S CB -0.275 62.872 63.200 -0.089 0.000 0.915 18 S HN 0.208 nan 8.310 nan 0.000 0.439 19 I N 1.151 121.565 120.570 -0.260 0.000 2.202 19 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 19 I C 2.216 177.878 176.117 -0.758 0.000 1.091 19 I CA 0.820 61.832 61.300 -0.479 0.000 1.368 19 I CB -0.494 37.211 38.000 -0.492 0.000 1.058 19 I HN 0.129 nan 8.210 nan 0.000 0.410 20 V N 0.139 119.735 119.914 -0.530 0.000 2.407 20 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 20 V C 2.521 178.480 176.094 -0.225 0.000 1.055 20 V CA 2.087 64.159 62.300 -0.380 0.000 1.049 20 V CB -0.615 31.153 31.823 -0.093 0.000 0.662 20 V HN 0.379 nan 8.190 nan 0.000 0.455 21 S N -0.022 115.584 115.700 -0.156 0.000 2.400 21 S HA -0.126 4.344 4.470 -0.001 0.000 0.232 21 S C 1.860 176.410 174.600 -0.084 0.000 1.025 21 S CA 1.481 59.632 58.200 -0.083 0.000 0.993 21 S CB -0.308 62.856 63.200 -0.061 0.000 0.808 21 S HN 0.480 nan 8.310 nan 0.000 0.478 22 L N -0.154 120.996 121.223 -0.121 0.000 2.044 22 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 22 L C 2.153 179.045 176.870 0.037 0.000 1.075 22 L CA 0.896 55.712 54.840 -0.041 0.000 0.747 22 L CB -0.538 41.499 42.059 -0.036 0.000 0.903 22 L HN 0.234 nan 8.230 nan 0.000 0.435 23 F N 0.669 120.445 119.950 -0.290 0.000 2.154 23 F HA -0.259 4.268 4.527 -0.001 0.000 0.301 23 F C 2.669 178.096 175.800 -0.621 0.000 1.087 23 F CA 1.302 58.988 58.000 -0.524 0.000 1.274 23 F CB -0.865 37.628 39.000 -0.845 0.000 1.009 23 F HN 0.252 nan 8.300 nan 0.000 0.485 24 E N 0.442 120.476 120.200 -0.277 0.000 2.204 24 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 24 E C 1.378 177.986 176.600 0.013 0.000 0.989 24 E CA 0.809 57.173 56.400 -0.060 0.000 0.824 24 E CB 0.105 29.848 29.700 0.072 0.000 0.756 24 E HN 0.227 nan 8.360 nan 0.000 0.477 25 K N -0.562 119.832 120.400 -0.009 0.000 2.417 25 K HA 0.087 4.406 4.320 -0.001 0.000 0.196 25 K C 0.920 177.521 176.600 0.001 0.000 1.023 25 K CA 0.649 56.941 56.287 0.007 0.000 1.122 25 K CB 0.687 33.191 32.500 0.006 0.000 0.850 25 K HN 0.249 nan 8.250 nan 0.000 0.521 26 G N 2.088 110.876 108.800 -0.020 0.000 2.160 26 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.251 26 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.251 26 G C 0.015 174.896 174.900 -0.032 0.000 1.008 26 G CA 0.461 45.541 45.100 -0.034 0.000 0.724 26 G HN 0.415 nan 8.290 nan 0.000 0.514 27 I N -1.141 119.430 120.570 0.002 0.000 3.042 27 I HA 0.806 4.976 4.170 -0.001 0.000 0.310 27 I C 0.123 176.304 176.117 0.106 0.000 1.117 27 I CA -1.649 59.665 61.300 0.024 0.000 1.003 27 I CB 1.399 39.411 38.000 0.020 0.000 1.228 27 I HN 0.112 nan 8.210 nan 0.000 0.443 28 R N 2.720 123.278 120.500 0.097 0.000 2.939 28 R HA 0.412 4.752 4.340 -0.001 0.000 0.254 28 R C 0.354 176.710 176.300 0.094 0.000 1.123 28 R CA -0.729 55.481 56.100 0.183 0.000 1.020 28 R CB 1.069 31.466 30.300 0.162 0.000 1.206 28 R HN 0.608 nan 8.270 nan 0.000 0.491 29 Q N 0.910 120.760 119.800 0.083 0.000 2.045 29 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 29 Q C 0.993 177.010 176.000 0.029 0.000 0.991 29 Q CA 2.269 58.091 55.803 0.032 0.000 0.851 29 Q CB -0.126 28.623 28.738 0.018 0.000 0.911 29 Q HN 0.602 nan 8.270 nan 0.000 0.418 30 D N -1.681 118.740 120.400 0.035 0.000 2.349 30 D HA 0.034 4.674 4.640 -0.001 0.000 0.224 30 D C 1.032 177.345 176.300 0.022 0.000 1.029 30 D CA 0.892 54.907 54.000 0.026 0.000 0.879 30 D CB 0.203 41.019 40.800 0.026 0.000 0.906 30 D HN 0.391 nan 8.370 nan 0.000 0.528 31 G N 0.709 109.524 108.800 0.025 0.000 2.194 31 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.236 31 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.236 31 G C 0.360 175.268 174.900 0.014 0.000 0.987 31 G CA 0.012 45.123 45.100 0.018 0.000 0.635 31 G HN 0.714 nan 8.290 nan 0.000 0.520 32 R N 0.572 121.080 120.500 0.012 0.000 2.577 32 R HA 0.712 5.051 4.340 -0.001 0.000 0.269 32 R C 0.241 176.530 176.300 -0.017 0.000 1.084 32 R CA -0.540 55.560 56.100 0.000 0.000 1.163 32 R CB 1.060 31.360 30.300 -0.001 0.000 1.100 32 R HN 0.163 nan 8.270 nan 0.000 0.547 33 K N 0.648 121.032 120.400 -0.026 0.000 2.149 33 K HA 0.080 4.400 4.320 -0.001 0.000 0.245 33 K C 1.280 177.825 176.600 -0.091 0.000 1.024 33 K CA -0.308 55.951 56.287 -0.048 0.000 0.899 33 K CB 0.517 32.997 32.500 -0.032 0.000 1.038 33 K HN 0.504 nan 8.250 nan 0.000 0.496 34 L N 0.821 121.966 121.223 -0.130 0.000 2.265 34 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 34 L C 1.862 178.646 176.870 -0.142 0.000 1.117 34 L CA 1.343 56.061 54.840 -0.204 0.000 0.782 34 L CB -0.674 41.250 42.059 -0.225 0.000 0.914 34 L HN 0.818 nan 8.230 nan 0.000 0.441 35 T N -5.836 108.668 114.554 -0.084 0.000 3.092 35 T HA 0.140 4.489 4.350 -0.001 0.000 0.258 35 T C 0.376 175.064 174.700 -0.020 0.000 1.031 35 T CA -0.530 61.540 62.100 -0.050 0.000 0.925 35 T CB -0.034 68.818 68.868 -0.027 0.000 1.036 35 T HN -0.049 nan 8.240 nan 0.000 0.544 36 D N 1.308 121.689 120.400 -0.032 0.000 2.302 36 D HA 0.337 4.976 4.640 -0.001 0.000 0.248 36 D C -0.660 175.636 176.300 -0.008 0.000 1.094 36 D CA -0.370 53.639 54.000 0.015 0.000 0.897 36 D CB 0.638 41.443 40.800 0.008 0.000 1.200 36 D HN 0.251 nan 8.370 nan 0.000 0.429 37 Y N 1.003 121.300 120.300 -0.005 0.000 2.301 37 Y HA 0.191 4.741 4.550 -0.001 0.000 0.328 37 Y C 1.492 177.395 175.900 0.006 0.000 1.242 37 Y CA -0.058 58.044 58.100 0.003 0.000 1.323 37 Y CB 0.838 39.302 38.460 0.007 0.000 1.266 37 Y HN 0.098 nan 8.280 nan 0.000 0.527 38 R N 2.485 123.072 120.500 0.145 0.000 2.726 38 R HA 0.201 4.541 4.340 -0.001 0.000 0.272 38 R C -2.358 174.020 176.300 0.130 0.000 1.097 38 R CA -1.539 54.623 56.100 0.102 0.000 1.198 38 R CB -0.355 29.983 30.300 0.063 0.000 1.114 38 R HN 0.397 nan 8.270 nan 0.000 0.550 39 P HA -0.022 nan 4.420 nan 0.000 0.268 39 P C -1.214 176.127 177.300 0.067 0.000 1.204 39 P CA -0.006 63.136 63.100 0.071 0.000 0.768 39 P CB 0.457 32.187 31.700 0.050 0.000 0.842 40 L N 2.848 124.111 121.223 0.067 0.000 2.325 40 L HA 0.514 4.854 4.340 -0.001 0.000 0.281 40 L C -0.577 176.291 176.870 -0.004 0.000 1.004 40 L CA 0.032 54.887 54.840 0.025 0.000 0.823 40 L CB 1.434 43.505 42.059 0.019 0.000 1.236 40 L HN 0.172 nan 8.230 nan 0.000 0.415 41 S N 5.805 121.453 115.700 -0.087 0.000 2.501 41 S HA 0.760 5.230 4.470 -0.001 0.000 0.301 41 S C -0.569 173.844 174.600 -0.312 0.000 1.096 41 S CA -0.422 57.696 58.200 -0.137 0.000 1.063 41 S CB 1.163 64.330 63.200 -0.055 0.000 1.042 41 S HN 0.529 nan 8.310 nan 0.000 0.494 42 I N 2.282 122.575 120.570 -0.461 0.000 2.478 42 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 42 I C -0.658 175.396 176.117 -0.104 0.000 1.042 42 I CA -0.437 60.663 61.300 -0.333 0.000 1.067 42 I CB 2.318 40.034 38.000 -0.474 0.000 1.233 42 I HN 0.422 nan 8.210 nan 0.000 0.431 43 T N 6.911 121.437 114.554 -0.047 0.000 2.788 43 T HA 0.538 4.888 4.350 -0.001 0.000 0.296 43 T C 0.001 174.742 174.700 0.069 0.000 1.009 43 T CA -0.440 61.683 62.100 0.039 0.000 0.949 43 T CB 0.759 69.670 68.868 0.071 0.000 0.946 43 T HN 0.259 nan 8.240 nan 0.000 0.453 44 L N 2.391 123.660 121.223 0.076 0.000 2.439 44 L HA 0.359 4.699 4.340 -0.001 0.000 0.261 44 L C 0.987 177.914 176.870 0.095 0.000 1.153 44 L CA -0.414 54.473 54.840 0.078 0.000 0.808 44 L CB 0.226 42.324 42.059 0.064 0.000 1.126 44 L HN 0.681 nan 8.230 nan 0.000 0.460 45 D N -0.299 120.152 120.400 0.086 0.000 2.751 45 D HA -0.306 4.334 4.640 -0.001 0.000 0.233 45 D C 0.501 176.848 176.300 0.079 0.000 1.149 45 D CA 0.820 54.860 54.000 0.067 0.000 0.682 45 D CB -0.835 39.989 40.800 0.040 0.000 1.068 45 D HN 0.569 nan 8.370 nan 0.000 0.429 46 Y N 0.133 120.437 120.300 0.005 0.000 2.220 46 Y HA 0.244 4.794 4.550 -0.001 0.000 0.291 46 Y C 1.385 177.282 175.900 -0.005 0.000 1.129 46 Y CA 1.424 59.525 58.100 0.001 0.000 1.161 46 Y CB 0.107 38.566 38.460 -0.001 0.000 0.997 46 Y HN 0.234 nan 8.280 nan 0.000 0.522 47 A N 1.540 124.413 122.820 0.089 0.000 2.506 47 A HA 0.248 4.568 4.320 -0.001 0.000 0.320 47 A C 0.999 178.567 177.584 -0.026 0.000 1.424 47 A CA -0.620 51.419 52.037 0.003 0.000 1.044 47 A CB 0.106 19.144 19.000 0.062 0.000 1.140 47 A HN 0.277 nan 8.150 nan 0.000 0.538 48 K N 1.832 122.188 120.400 -0.073 0.000 2.147 48 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 48 K C 1.056 177.648 176.600 -0.013 0.000 1.049 48 K CA 1.495 57.755 56.287 -0.044 0.000 0.936 48 K CB 0.000 32.462 32.500 -0.063 0.000 0.722 48 K HN 0.678 nan 8.250 nan 0.000 0.446 49 K N 0.403 120.791 120.400 -0.020 0.000 2.444 49 K HA 0.145 4.464 4.320 -0.001 0.000 0.193 49 K C 0.392 176.998 176.600 0.011 0.000 1.024 49 K CA -0.199 56.083 56.287 -0.008 0.000 1.077 49 K CB 0.463 32.947 32.500 -0.026 0.000 0.833 49 K HN 0.055 nan 8.250 nan 0.000 0.517 50 A N 1.015 123.846 122.820 0.019 0.000 2.332 50 A HA 0.064 4.383 4.320 -0.001 0.000 0.258 50 A C 0.232 177.856 177.584 0.068 0.000 1.087 50 A CA -0.373 51.688 52.037 0.040 0.000 0.802 50 A CB 0.363 19.386 19.000 0.038 0.000 1.042 50 A HN 0.077 nan 8.150 nan 0.000 0.489 51 D N 0.389 120.840 120.400 0.084 0.000 2.149 51 D HA 0.175 4.815 4.640 -0.001 0.000 0.201 51 D C 0.891 177.204 176.300 0.021 0.000 0.972 51 D CA 1.998 56.054 54.000 0.093 0.000 0.835 51 D CB 0.045 40.894 40.800 0.083 0.000 0.966 51 D HN 0.723 nan 8.370 nan 0.000 0.476 52 G N -1.036 107.777 108.800 0.021 0.000 2.733 52 G HA2 0.539 4.498 3.960 -0.001 0.000 0.297 52 G HA3 0.539 4.498 3.960 -0.001 0.000 0.297 52 G C -1.196 173.730 174.900 0.043 0.000 1.422 52 G CA -0.399 44.712 45.100 0.019 0.000 0.942 52 G HN 0.099 nan 8.290 nan 0.000 0.510 53 S N -0.997 114.737 115.700 0.056 0.000 2.570 53 S HA 0.921 5.390 4.470 -0.001 0.000 0.270 53 S C -0.763 173.884 174.600 0.079 0.000 1.149 53 S CA -0.320 57.924 58.200 0.073 0.000 0.837 53 S CB 1.908 65.162 63.200 0.091 0.000 1.124 53 S HN 2.332 nan 8.310 nan 0.000 0.465 54 A N 0.879 123.741 122.820 0.070 0.000 2.437 54 A HA 0.713 5.033 4.320 -0.001 0.000 0.293 54 A C -1.547 176.034 177.584 -0.004 0.000 1.038 54 A CA -0.578 51.484 52.037 0.041 0.000 0.708 54 A CB 1.369 20.384 19.000 0.025 0.000 1.251 54 A HN 1.241 nan 8.150 nan 0.000 0.409 55 L N 3.466 124.655 121.223 -0.058 0.000 2.257 55 L HA 0.664 5.004 4.340 -0.001 0.000 0.290 55 L C -0.978 175.804 176.870 -0.146 0.000 1.044 55 L CA -0.154 54.576 54.840 -0.182 0.000 0.810 55 L CB 1.284 43.071 42.059 -0.454 0.000 1.193 55 L HN 0.428 nan 8.230 nan 0.000 0.425 56 V N 5.646 125.487 119.914 -0.122 0.000 2.370 56 V HA 0.427 4.546 4.120 -0.001 0.000 0.283 56 V C -0.117 175.917 176.094 -0.101 0.000 1.023 56 V CA -0.742 61.489 62.300 -0.116 0.000 0.857 56 V CB 1.495 33.265 31.823 -0.088 0.000 0.985 56 V HN 0.638 nan 8.190 nan 0.000 0.443 57 K N 4.758 125.100 120.400 -0.097 0.000 2.316 57 K HA 0.544 4.863 4.320 -0.001 0.000 0.267 57 K C -1.077 175.501 176.600 -0.037 0.000 1.025 57 K CA -0.646 55.605 56.287 -0.061 0.000 0.896 57 K CB 1.626 34.095 32.500 -0.051 0.000 1.124 57 K HN 0.415 nan 8.250 nan 0.000 0.451 58 L N 3.709 124.924 121.223 -0.015 0.000 2.301 58 L HA 0.382 4.722 4.340 -0.001 0.000 0.278 58 L C 0.588 177.475 176.870 0.029 0.000 1.022 58 L CA 0.731 55.588 54.840 0.028 0.000 0.854 58 L CB 0.453 42.546 42.059 0.056 0.000 1.226 58 L HN 0.895 nan 8.230 nan 0.000 0.429 59 G N 3.555 112.376 108.800 0.034 0.000 2.596 59 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.304 59 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.304 59 G C 0.677 175.586 174.900 0.015 0.000 1.189 59 G CA 0.725 45.841 45.100 0.026 0.000 0.986 59 G HN 1.093 nan 8.290 nan 0.000 0.548 60 T N -1.931 112.632 114.554 0.015 0.000 3.069 60 T HA 0.461 4.811 4.350 -0.001 0.000 0.252 60 T C 0.872 175.575 174.700 0.006 0.000 1.053 60 T CA 1.263 63.372 62.100 0.014 0.000 0.964 60 T CB 0.240 69.124 68.868 0.026 0.000 1.005 60 T HN 0.697 nan 8.240 nan 0.000 0.532 61 T N 3.683 118.231 114.554 -0.010 0.000 2.794 61 T HA 0.512 4.862 4.350 -0.001 0.000 0.296 61 T C -0.268 174.404 174.700 -0.047 0.000 0.949 61 T CA -0.052 62.022 62.100 -0.044 0.000 1.101 61 T CB 0.406 69.228 68.868 -0.077 0.000 0.905 61 T HN 0.323 nan 8.240 nan 0.000 0.516 62 M N 3.625 123.195 119.600 -0.050 0.000 2.253 62 M HA 0.536 5.016 4.480 -0.001 0.000 0.314 62 M C -1.158 175.110 176.300 -0.053 0.000 1.019 62 M CA -0.929 54.338 55.300 -0.056 0.000 0.932 62 M CB 2.224 34.793 32.600 -0.053 0.000 1.606 62 M HN 0.237 nan 8.290 nan 0.000 0.430 63 V N 4.031 123.911 119.914 -0.057 0.000 2.638 63 V HA 0.497 4.616 4.120 -0.001 0.000 0.306 63 V C -1.185 174.892 176.094 -0.029 0.000 1.052 63 V CA -0.785 61.499 62.300 -0.028 0.000 0.885 63 V CB 2.368 34.173 31.823 -0.029 0.000 0.999 63 V HN 0.698 nan 8.190 nan 0.000 0.424 64 L N 4.827 126.061 121.223 0.018 0.000 2.298 64 L HA 0.920 5.260 4.340 -0.001 0.000 0.284 64 L C 0.118 177.038 176.870 0.083 0.000 1.013 64 L CA -0.158 54.692 54.840 0.017 0.000 0.824 64 L CB 1.053 43.114 42.059 0.002 0.000 1.221 64 L HN 0.785 nan 8.230 nan 0.000 0.418 65 A N 3.504 126.364 122.820 0.066 0.000 2.317 65 A HA 0.915 5.235 4.320 -0.001 0.000 0.327 65 A C -0.069 177.563 177.584 0.080 0.000 1.178 65 A CA 0.049 52.140 52.037 0.091 0.000 0.817 65 A CB 1.122 20.167 19.000 0.075 0.000 1.189 65 A HN 0.931 nan 8.150 nan 0.000 0.489 66 G N 0.515 109.368 108.800 0.087 0.000 2.638 66 G HA2 0.609 4.569 3.960 -0.001 0.000 0.302 66 G HA3 0.609 4.569 3.960 -0.001 0.000 0.302 66 G C -0.400 174.554 174.900 0.089 0.000 1.365 66 G CA 0.063 45.206 45.100 0.071 0.000 0.987 66 G HN 1.123 nan 8.290 nan 0.000 0.495 67 T N -1.336 113.265 114.554 0.079 0.000 2.943 67 T HA 0.802 5.152 4.350 -0.001 0.000 0.284 67 T C -0.504 174.263 174.700 0.110 0.000 1.015 67 T CA -0.844 61.314 62.100 0.097 0.000 1.042 67 T CB 2.350 71.248 68.868 0.050 0.000 1.055 67 T HN 0.442 nan 8.240 nan 0.000 0.500 68 K N 1.016 121.520 120.400 0.173 0.000 2.588 68 K HA 0.599 4.919 4.320 -0.001 0.000 0.250 68 K C -1.879 174.898 176.600 0.296 0.000 0.972 68 K CA -0.499 55.902 56.287 0.190 0.000 0.821 68 K CB 1.354 33.941 32.500 0.144 0.000 1.249 68 K HN 0.513 nan 8.250 nan 0.000 0.442 69 L N 2.653 124.013 121.223 0.229 0.000 2.309 69 L HA 0.548 4.887 4.340 -0.001 0.000 0.282 69 L C -0.392 176.755 176.870 0.461 0.000 1.036 69 L CA 0.040 55.044 54.840 0.272 0.000 0.806 69 L CB 1.623 43.644 42.059 -0.063 0.000 1.220 69 L HN 0.628 nan 8.230 nan 0.000 0.429 70 E N 2.604 123.144 120.200 0.566 0.000 2.367 70 E HA 0.525 4.874 4.350 -0.001 0.000 0.273 70 E C -1.243 175.563 176.600 0.343 0.000 0.903 70 E CA -0.771 55.908 56.400 0.465 0.000 0.764 70 E CB 2.652 32.617 29.700 0.443 0.000 1.252 70 E HN 0.359 nan 8.360 nan 0.000 0.446 71 I N 2.129 122.760 120.570 0.101 0.000 2.315 71 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 71 I C -0.443 175.651 176.117 -0.039 0.000 1.006 71 I CA -0.130 61.086 61.300 -0.140 0.000 1.265 71 I CB 0.711 38.530 38.000 -0.302 0.000 1.387 71 I HN 0.272 nan 8.210 nan 0.000 0.475 72 D N 4.678 125.039 120.400 -0.064 0.000 2.547 72 D HA 0.341 4.981 4.640 -0.001 0.000 0.231 72 D C -0.075 176.186 176.300 -0.065 0.000 1.099 72 D CA -0.503 53.484 54.000 -0.022 0.000 0.901 72 D CB 1.856 42.663 40.800 0.012 0.000 1.478 72 D HN 0.413 nan 8.370 nan 0.000 0.471 73 K N 1.186 121.574 120.400 -0.020 0.000 2.382 73 K HA 0.383 4.702 4.320 -0.001 0.000 0.275 73 K C -2.402 174.173 176.600 -0.041 0.000 1.009 73 K CA -0.930 55.343 56.287 -0.023 0.000 0.970 73 K CB -0.803 31.707 32.500 0.017 0.000 0.934 73 K HN 0.228 nan 8.250 nan 0.000 0.479 74 P HA 0.174 nan 4.420 nan 0.000 0.274 74 P C -0.797 176.515 177.300 0.019 0.000 1.237 74 P CA -0.471 62.552 63.100 -0.128 0.000 0.793 74 P CB 0.148 31.789 31.700 -0.099 0.000 0.977 75 Y N -0.521 119.766 120.300 -0.022 0.000 2.411 75 Y HA 0.206 4.755 4.550 -0.001 0.000 0.333 75 Y C 2.348 178.240 175.900 -0.014 0.000 1.186 75 Y CA -0.246 57.844 58.100 -0.017 0.000 1.381 75 Y CB -1.092 37.355 38.460 -0.022 0.000 1.273 75 Y HN 0.546 nan 8.280 nan 0.000 0.546 76 E N 1.514 121.808 120.200 0.157 0.000 2.097 76 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 76 E C 1.742 178.382 176.600 0.066 0.000 1.000 76 E CA 1.921 58.367 56.400 0.077 0.000 0.804 76 E CB -1.308 28.417 29.700 0.042 0.000 0.740 76 E HN 0.846 nan 8.360 nan 0.000 0.454 77 D N -0.001 120.445 120.400 0.076 0.000 2.269 77 D HA 0.026 4.666 4.640 -0.001 0.000 0.208 77 D C 1.734 178.074 176.300 0.066 0.000 0.963 77 D CA 1.652 55.686 54.000 0.057 0.000 0.864 77 D CB -0.321 40.502 40.800 0.039 0.000 0.936 77 D HN 0.721 nan 8.370 nan 0.000 0.505 78 T N -3.040 111.571 114.554 0.096 0.000 3.585 78 T HA 0.470 4.819 4.350 -0.001 0.000 0.252 78 T C -2.318 172.394 174.700 0.021 0.000 1.382 78 T CA -0.914 61.221 62.100 0.058 0.000 1.584 78 T CB 1.366 70.274 68.868 0.068 0.000 0.892 78 T HN -0.057 nan 8.240 nan 0.000 0.671 79 P HA -0.031 nan 4.420 nan 0.000 0.219 79 P C 0.265 177.554 177.300 -0.020 0.000 1.146 79 P CA 1.027 64.129 63.100 0.003 0.000 0.808 79 P CB 0.054 31.757 31.700 0.006 0.000 0.779 80 N N -0.369 118.317 118.700 -0.024 0.000 2.757 80 N HA 0.185 4.925 4.740 -0.001 0.000 0.296 80 N C -0.522 174.964 175.510 -0.040 0.000 1.874 80 N CA -0.106 52.925 53.050 -0.032 0.000 0.885 80 N CB 1.173 39.647 38.487 -0.022 0.000 1.242 80 N HN 0.191 nan 8.380 nan 0.000 0.488 81 Q N -0.085 119.677 119.800 -0.062 0.000 2.353 81 Q HA 0.511 4.851 4.340 -0.001 0.000 0.275 81 Q C -0.474 175.459 176.000 -0.112 0.000 1.029 81 Q CA -0.757 55.003 55.803 -0.071 0.000 0.848 81 Q CB 2.303 31.001 28.738 -0.066 0.000 1.390 81 Q HN 0.425 nan 8.270 nan 0.000 0.401 82 G N 1.762 110.512 108.800 -0.084 0.000 2.621 82 G HA2 0.300 4.259 3.960 -0.001 0.000 0.271 82 G HA3 0.300 4.259 3.960 -0.001 0.000 0.271 82 G C -0.557 174.246 174.900 -0.162 0.000 1.236 82 G CA -0.317 44.725 45.100 -0.096 0.000 0.958 82 G HN 0.645 nan 8.290 nan 0.000 0.512 83 N N -0.949 117.635 118.700 -0.192 0.000 2.272 83 N HA 0.463 5.202 4.740 -0.001 0.000 0.305 83 N C -1.488 173.913 175.510 -0.182 0.000 1.103 83 N CA -0.535 52.373 53.050 -0.237 0.000 0.791 83 N CB 2.529 40.776 38.487 -0.399 0.000 1.356 83 N HN 0.333 nan 8.380 nan 0.000 0.486 84 L N 1.767 122.902 121.223 -0.146 0.000 2.356 84 L HA 0.638 4.977 4.340 -0.001 0.000 0.277 84 L C -1.348 175.438 176.870 -0.140 0.000 0.996 84 L CA -0.402 54.361 54.840 -0.129 0.000 0.822 84 L CB 0.976 42.993 42.059 -0.070 0.000 1.256 84 L HN 0.498 nan 8.230 nan 0.000 0.413 85 I N 5.982 126.439 120.570 -0.188 0.000 2.439 85 I HA 0.413 4.582 4.170 -0.001 0.000 0.283 85 I C -0.883 175.239 176.117 0.008 0.000 1.023 85 I CA -0.785 60.427 61.300 -0.146 0.000 1.100 85 I CB 1.948 39.709 38.000 -0.399 0.000 1.238 85 I HN 0.253 nan 8.210 nan 0.000 0.445 86 V N 5.313 125.252 119.914 0.041 0.000 2.427 86 V HA 0.423 4.543 4.120 -0.001 0.000 0.286 86 V C -0.325 175.831 176.094 0.102 0.000 1.034 86 V CA -0.565 61.782 62.300 0.077 0.000 0.893 86 V CB 1.703 33.555 31.823 0.049 0.000 0.982 86 V HN 0.718 nan 8.190 nan 0.000 0.452 87 N N 3.087 121.866 118.700 0.131 0.000 2.295 87 N HA 0.656 5.395 4.740 -0.001 0.000 0.293 87 N C -1.468 174.086 175.510 0.073 0.000 1.040 87 N CA -0.325 52.795 53.050 0.115 0.000 0.840 87 N CB 2.158 40.746 38.487 0.169 0.000 1.468 87 N HN 0.384 nan 8.380 nan 0.000 0.478 88 V N 2.449 122.371 119.914 0.013 0.000 2.604 88 V HA 0.498 4.618 4.120 -0.001 0.000 0.305 88 V C -0.619 175.393 176.094 -0.136 0.000 1.043 88 V CA -0.671 61.603 62.300 -0.042 0.000 0.888 88 V CB 1.715 33.526 31.823 -0.018 0.000 0.995 88 V HN 0.636 nan 8.190 nan 0.000 0.429 89 E N 4.753 124.775 120.200 -0.296 0.000 2.234 89 E HA 0.521 4.871 4.350 -0.001 0.000 0.266 89 E C -1.454 175.000 176.600 -0.244 0.000 0.877 89 E CA -0.698 55.481 56.400 -0.368 0.000 0.758 89 E CB 2.818 32.067 29.700 -0.752 0.000 1.170 89 E HN 0.488 nan 8.360 nan 0.000 0.415 90 L N 4.297 125.458 121.223 -0.104 0.000 2.257 90 L HA 0.309 4.649 4.340 -0.001 0.000 0.290 90 L C 1.047 177.919 176.870 0.002 0.000 1.044 90 L CA -0.212 54.629 54.840 0.001 0.000 0.810 90 L CB 0.614 42.728 42.059 0.092 0.000 1.193 90 L HN 0.509 nan 8.230 nan 0.000 0.425 91 L N 1.871 123.113 121.223 0.031 0.000 2.286 91 L HA 0.197 4.536 4.340 -0.001 0.000 0.203 91 L C -0.734 176.168 176.870 0.054 0.000 1.068 91 L CA -0.248 54.616 54.840 0.041 0.000 0.811 91 L CB -1.266 40.837 42.059 0.072 0.000 0.989 91 L HN 0.554 nan 8.230 nan 0.000 0.467 105 E N -1.659 118.544 120.200 0.006 0.000 1.416 105 E HA -0.101 4.248 4.350 -0.001 0.000 0.227 105 E C 0.205 176.812 176.600 0.012 0.000 1.060 105 E CA 0.531 56.935 56.400 0.007 0.000 1.299 105 E CB -1.212 28.491 29.700 0.005 0.000 4.485 105 E HN 0.167 nan 8.360 nan 0.000 0.757 106 N N 1.359 120.071 118.700 0.020 0.000 2.216 106 N HA -0.033 4.707 4.740 -0.001 0.000 0.183 106 N C 1.713 177.241 175.510 0.031 0.000 1.017 106 N CA 1.389 54.459 53.050 0.033 0.000 0.861 106 N CB -0.101 38.420 38.487 0.058 0.000 0.986 106 N HN 0.313 nan 8.380 nan 0.000 0.428 107 A N 1.698 124.531 122.820 0.022 0.000 1.877 107 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 107 A C 2.327 179.914 177.584 0.006 0.000 1.186 107 A CA 0.865 52.906 52.037 0.007 0.000 0.620 107 A CB -0.641 18.352 19.000 -0.011 0.000 0.822 107 A HN 0.142 nan 8.150 nan 0.000 0.443 108 I N -0.642 119.933 120.570 0.008 0.000 2.179 108 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 108 I C 2.593 178.716 176.117 0.010 0.000 1.088 108 I CA 1.780 63.087 61.300 0.011 0.000 1.357 108 I CB -0.302 37.704 38.000 0.011 0.000 1.051 108 I HN 0.541 nan 8.210 nan 0.000 0.409 109 E N 1.289 121.495 120.200 0.009 0.000 2.049 109 E HA -0.259 4.091 4.350 -0.001 0.000 0.198 109 E C 2.363 178.967 176.600 0.006 0.000 1.007 109 E CA 1.569 57.972 56.400 0.006 0.000 0.809 109 E CB -0.113 29.591 29.700 0.006 0.000 0.749 109 E HN 0.423 nan 8.360 nan 0.000 0.450 110 L N 0.484 121.713 121.223 0.009 0.000 2.012 110 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 110 L C 2.762 179.637 176.870 0.009 0.000 1.073 110 L CA 1.376 56.220 54.840 0.006 0.000 0.748 110 L CB -0.597 41.464 42.059 0.003 0.000 0.891 110 L HN 0.237 nan 8.230 nan 0.000 0.431 111 A N 0.169 122.997 122.820 0.013 0.000 1.892 111 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 111 A C 2.391 179.986 177.584 0.018 0.000 1.188 111 A CA 1.943 53.992 52.037 0.021 0.000 0.631 111 A CB -0.561 18.455 19.000 0.028 0.000 0.822 111 A HN 0.367 nan 8.150 nan 0.000 0.447 112 R N -0.873 119.635 120.500 0.013 0.000 2.075 112 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 112 R C 2.055 178.357 176.300 0.004 0.000 1.126 112 R CA 1.343 57.448 56.100 0.009 0.000 0.963 112 R CB -0.630 29.674 30.300 0.005 0.000 0.858 112 R HN 0.394 nan 8.270 nan 0.000 0.435 113 V N 0.757 120.671 119.914 0.000 0.000 2.295 113 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 113 V C 2.387 178.482 176.094 0.002 0.000 1.049 113 V CA 1.586 63.883 62.300 -0.006 0.000 1.024 113 V CB -0.323 31.491 31.823 -0.014 0.000 0.648 113 V HN 0.115 nan 8.190 nan 0.000 0.447 114 V N 0.357 120.277 119.914 0.010 0.000 2.295 114 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 114 V C 2.446 178.553 176.094 0.022 0.000 1.049 114 V CA 2.388 64.701 62.300 0.020 0.000 1.024 114 V CB -0.690 31.148 31.823 0.026 0.000 0.648 114 V HN 0.687 nan 8.190 nan 0.000 0.447 115 D N 0.069 120.480 120.400 0.019 0.000 2.103 115 D HA -0.253 4.387 4.640 -0.001 0.000 0.190 115 D C 2.373 178.681 176.300 0.014 0.000 0.997 115 D CA 1.848 55.858 54.000 0.016 0.000 0.833 115 D CB -0.090 40.718 40.800 0.014 0.000 0.961 115 D HN 0.306 nan 8.370 nan 0.000 0.447 116 R N -0.048 120.458 120.500 0.009 0.000 2.103 116 R HA -0.147 4.193 4.340 -0.001 0.000 0.242 116 R C 2.620 178.927 176.300 0.013 0.000 1.142 116 R CA 1.888 57.992 56.100 0.007 0.000 0.960 116 R CB -0.260 30.039 30.300 -0.002 0.000 0.858 116 R HN 0.282 nan 8.270 nan 0.000 0.439 117 S N -0.053 115.656 115.700 0.015 0.000 2.453 117 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 117 S C 1.941 176.571 174.600 0.049 0.000 1.005 117 S CA 0.582 58.797 58.200 0.024 0.000 0.949 117 S CB -0.137 63.074 63.200 0.019 0.000 0.774 117 S HN 0.239 nan 8.310 nan 0.000 0.510 118 L N 0.370 121.620 121.223 0.045 0.000 2.162 118 L HA 0.192 4.532 4.340 -0.001 0.000 0.205 118 L C 3.097 179.991 176.870 0.041 0.000 1.086 118 L CA 1.014 55.886 54.840 0.052 0.000 0.778 118 L CB -0.338 41.742 42.059 0.035 0.000 0.928 118 L HN 0.295 nan 8.230 nan 0.000 0.446 119 R N 0.189 120.704 120.500 0.026 0.000 2.057 119 R HA -0.109 4.230 4.340 -0.001 0.000 0.224 119 R C 1.809 178.125 176.300 0.027 0.000 1.136 119 R CA 1.400 57.509 56.100 0.016 0.000 0.968 119 R CB 0.038 30.343 30.300 0.008 0.000 0.863 119 R HN 0.219 nan 8.270 nan 0.000 0.433 120 D N 0.203 120.621 120.400 0.030 0.000 2.178 120 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 120 D C 1.788 178.123 176.300 0.059 0.000 0.974 120 D CA 1.643 55.663 54.000 0.034 0.000 0.841 120 D CB -0.116 40.697 40.800 0.021 0.000 0.953 120 D HN 0.308 nan 8.370 nan 0.000 0.478 121 S N 0.052 115.804 115.700 0.087 0.000 2.555 121 S HA -0.080 4.390 4.470 -0.001 0.000 0.230 121 S C 1.112 175.846 174.600 0.223 0.000 0.978 121 S CA 0.362 58.657 58.200 0.158 0.000 0.934 121 S CB -0.178 63.139 63.200 0.196 0.000 0.766 121 S HN 0.188 nan 8.310 nan 0.000 0.533 122 K N 0.093 120.560 120.400 0.112 0.000 3.012 122 K HA -0.283 4.037 4.320 -0.001 0.000 0.259 122 K C 1.070 177.639 176.600 -0.051 0.000 0.989 122 K CA 0.396 56.705 56.287 0.037 0.000 0.728 122 K CB -1.687 30.830 32.500 0.028 0.000 1.260 122 K HN 0.599 nan 8.250 nan 0.000 0.480 123 A N 0.020 122.858 122.820 0.030 0.000 1.908 123 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 123 A C 0.844 178.315 177.584 -0.189 0.000 1.181 123 A CA 1.352 53.340 52.037 -0.082 0.000 0.627 123 A CB -0.005 19.087 19.000 0.153 0.000 0.818 123 A HN 0.360 nan 8.150 nan 0.000 0.445 124 L N 0.471 121.626 121.223 -0.114 0.000 2.272 124 L HA 0.444 4.783 4.340 -0.001 0.000 0.289 124 L C -0.923 175.878 176.870 -0.114 0.000 1.032 124 L CA -0.735 54.023 54.840 -0.137 0.000 0.810 124 L CB 1.256 43.251 42.059 -0.107 0.000 1.205 124 L HN 0.149 nan 8.230 nan 0.000 0.422 125 D N 4.726 125.050 120.400 -0.127 0.000 2.393 125 D HA 0.123 4.762 4.640 -0.001 0.000 0.232 125 D C 1.076 177.335 176.300 -0.069 0.000 1.192 125 D CA 0.059 54.003 54.000 -0.093 0.000 0.882 125 D CB 0.634 41.375 40.800 -0.098 0.000 1.038 125 D HN 0.671 nan 8.370 nan 0.000 0.499 126 L N 2.569 123.759 121.223 -0.055 0.000 2.201 126 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 126 L C 2.447 179.297 176.870 -0.034 0.000 1.105 126 L CA 1.301 56.113 54.840 -0.046 0.000 0.775 126 L CB -0.508 41.522 42.059 -0.049 0.000 0.913 126 L HN 0.459 nan 8.230 nan 0.000 0.440 127 T N -3.333 111.202 114.554 -0.032 0.000 2.995 127 T HA -0.144 4.206 4.350 -0.001 0.000 0.269 127 T C 1.549 176.241 174.700 -0.015 0.000 1.091 127 T CA 0.708 62.794 62.100 -0.024 0.000 1.128 127 T CB -0.146 68.710 68.868 -0.021 0.000 0.891 127 T HN 0.262 nan 8.240 nan 0.000 0.492 128 K N 0.466 120.857 120.400 -0.016 0.000 2.437 128 K HA 0.364 4.684 4.320 -0.001 0.000 0.198 128 K C 0.858 177.478 176.600 0.034 0.000 1.024 128 K CA -0.058 56.227 56.287 -0.003 0.000 1.148 128 K CB 0.079 32.564 32.500 -0.026 0.000 0.860 128 K HN 0.381 nan 8.250 nan 0.000 0.515 129 L N 0.996 122.250 121.223 0.051 0.000 2.769 129 L HA 0.151 4.491 4.340 -0.001 0.000 0.240 129 L C -0.115 176.841 176.870 0.143 0.000 1.163 129 L CA -0.247 54.688 54.840 0.158 0.000 0.962 129 L CB 0.776 42.909 42.059 0.123 0.000 1.258 129 L HN -0.126 nan 8.230 nan 0.000 0.513 130 V N 0.611 120.554 119.914 0.048 0.000 2.583 130 V HA 0.135 4.255 4.120 -0.001 0.000 0.287 130 V C 1.077 177.153 176.094 -0.029 0.000 1.051 130 V CA 0.183 62.472 62.300 -0.018 0.000 1.010 130 V CB 2.034 33.841 31.823 -0.027 0.000 0.988 130 V HN 0.173 nan 8.190 nan 0.000 0.478 131 I N 2.195 122.697 120.570 -0.114 0.000 3.098 131 I HA 0.237 4.406 4.170 -0.001 0.000 0.241 131 I C 0.979 177.042 176.117 -0.090 0.000 1.081 131 I CA 0.433 61.655 61.300 -0.130 0.000 1.487 131 I CB 0.325 38.155 38.000 -0.283 0.000 1.366 131 I HN 0.599 nan 8.210 nan 0.000 0.463 132 E N 2.282 122.420 120.200 -0.103 0.000 2.182 132 E HA 0.318 4.667 4.350 -0.001 0.000 0.258 132 E C -2.462 174.100 176.600 -0.064 0.000 0.879 132 E CA -2.405 53.952 56.400 -0.071 0.000 0.754 132 E CB 1.598 31.255 29.700 -0.071 0.000 1.162 132 E HN -0.088 nan 8.360 nan 0.000 0.419 133 P HA 0.033 nan 4.420 nan 0.000 0.266 133 P C 0.655 177.932 177.300 -0.038 0.000 1.195 133 P CA 0.986 64.062 63.100 -0.040 0.000 0.768 133 P CB 0.719 32.402 31.700 -0.028 0.000 0.838 134 G N 1.062 109.839 108.800 -0.038 0.000 2.284 134 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.268 134 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.268 134 G C 1.151 176.032 174.900 -0.032 0.000 0.980 134 G CA 1.274 46.356 45.100 -0.029 0.000 0.631 134 G HN 0.822 nan 8.290 nan 0.000 0.548 135 K N -0.863 119.510 120.400 -0.045 0.000 2.273 135 K HA 0.722 5.042 4.320 -0.001 0.000 0.206 135 K C 1.240 177.798 176.600 -0.070 0.000 1.072 135 K CA 1.975 58.233 56.287 -0.048 0.000 0.953 135 K CB 0.069 32.541 32.500 -0.047 0.000 1.043 135 K HN 2.000 nan 8.250 nan 0.000 0.477 136 S N -0.345 115.295 115.700 -0.100 0.000 2.566 136 S HA 0.610 5.079 4.470 -0.001 0.000 0.273 136 S C -0.561 173.922 174.600 -0.196 0.000 1.157 136 S CA -0.101 58.011 58.200 -0.148 0.000 0.938 136 S CB 0.789 63.886 63.200 -0.172 0.000 1.087 136 S HN 1.164 nan 8.310 nan 0.000 0.474 137 V N -0.758 119.027 119.914 -0.214 0.000 3.102 137 V HA 0.811 4.930 4.120 -0.001 0.000 0.312 137 V C -1.259 174.700 176.094 -0.225 0.000 1.135 137 V CA -1.519 60.652 62.300 -0.214 0.000 1.022 137 V CB 0.924 32.662 31.823 -0.142 0.000 1.056 137 V HN 0.981 nan 8.190 nan 0.000 0.436 138 W N 0.490 121.746 121.300 -0.074 0.000 2.287 138 W HA 0.609 5.270 4.660 0.001 0.000 0.313 138 W C 0.315 176.765 176.519 -0.114 0.000 1.267 138 W CA -0.033 57.276 57.345 -0.060 0.000 1.201 138 W CB 1.437 30.870 29.460 -0.045 0.000 1.196 138 W HN 0.621 nan 8.180 nan 0.000 0.536 139 T N 3.236 117.904 114.554 0.190 0.000 2.749 139 T HA 0.305 4.655 4.350 -0.001 0.000 0.287 139 T C -0.430 174.256 174.700 -0.024 0.000 0.970 139 T CA -0.629 61.440 62.100 -0.052 0.000 0.980 139 T CB 0.787 69.545 68.868 -0.184 0.000 0.924 139 T HN 0.058 nan 8.240 nan 0.000 0.456 140 V N 4.504 124.349 119.914 -0.115 0.000 2.320 140 V HA 0.241 4.360 4.120 -0.001 0.000 0.265 140 V C -0.554 175.483 176.094 -0.094 0.000 1.048 140 V CA -1.026 61.244 62.300 -0.050 0.000 0.865 140 V CB -0.060 31.729 31.823 -0.057 0.000 1.043 140 V HN 0.842 nan 8.190 nan 0.000 0.474 141 W N 5.654 126.989 121.300 0.057 0.000 2.388 141 W HA 0.506 5.165 4.660 -0.001 0.000 0.308 141 W C -0.160 176.390 176.519 0.051 0.000 1.263 141 W CA -0.447 56.935 57.345 0.063 0.000 1.286 141 W CB 0.820 30.323 29.460 0.072 0.000 1.294 141 W HN 0.371 nan 8.180 nan 0.000 0.493 142 L N 5.701 127.067 121.223 0.239 0.000 2.276 142 L HA 0.425 4.765 4.340 -0.001 0.000 0.286 142 L C -0.716 176.277 176.870 0.205 0.000 1.024 142 L CA -0.288 54.657 54.840 0.174 0.000 0.826 142 L CB 0.414 42.533 42.059 0.100 0.000 1.211 142 L HN 0.287 nan 8.230 nan 0.000 0.422 143 D N 5.057 125.583 120.400 0.210 0.000 2.344 143 D HA 0.359 4.998 4.640 -0.001 0.000 0.239 143 D C -0.909 175.554 176.300 0.273 0.000 1.064 143 D CA -0.147 54.007 54.000 0.256 0.000 0.829 143 D CB 2.527 43.496 40.800 0.282 0.000 1.129 143 D HN 0.246 nan 8.370 nan 0.000 0.506 144 V N 3.488 123.557 119.914 0.258 0.000 2.357 144 V HA 0.218 4.338 4.120 -0.001 0.000 0.284 144 V C -0.917 175.311 176.094 0.222 0.000 1.018 144 V CA -0.712 61.712 62.300 0.208 0.000 0.841 144 V CB 0.757 32.639 31.823 0.098 0.000 0.991 144 V HN 0.389 nan 8.190 nan 0.000 0.437 145 Y N 3.319 123.632 120.300 0.022 0.000 2.356 145 Y HA 0.463 5.013 4.550 -0.001 0.000 0.334 145 Y C 0.222 176.121 175.900 -0.000 0.000 0.958 145 Y CA -0.880 57.231 58.100 0.019 0.000 1.196 145 Y CB 1.932 40.408 38.460 0.026 0.000 1.137 145 Y HN 0.405 nan 8.280 nan 0.000 0.485 146 V N 6.532 126.466 119.914 0.032 0.000 2.405 146 V HA 0.035 4.154 4.120 -0.001 0.000 0.264 146 V C 0.919 177.041 176.094 0.047 0.000 1.048 146 V CA 0.337 62.639 62.300 0.003 0.000 0.966 146 V CB 0.326 32.113 31.823 -0.060 0.000 1.015 146 V HN 0.831 nan 8.190 nan 0.000 0.477 147 L N 2.382 123.634 121.223 0.047 0.000 2.408 147 L HA 0.374 4.714 4.340 -0.001 0.000 0.215 147 L C 0.376 177.279 176.870 0.054 0.000 1.081 147 L CA 0.587 55.465 54.840 0.063 0.000 0.840 147 L CB 0.286 42.372 42.059 0.046 0.000 1.002 147 L HN 0.548 nan 8.230 nan 0.000 0.468 148 D N -0.992 119.428 120.400 0.034 0.000 2.686 148 D HA 0.169 4.809 4.640 -0.001 0.000 0.249 148 D C -1.483 174.849 176.300 0.053 0.000 1.260 148 D CA -0.454 53.577 54.000 0.052 0.000 0.910 148 D CB 1.187 42.002 40.800 0.026 0.000 1.323 148 D HN -0.093 nan 8.370 nan 0.000 0.561 149 Y N 2.228 122.533 120.300 0.007 0.000 2.600 149 Y HA 0.449 4.999 4.550 -0.001 0.000 0.351 149 Y C 1.225 177.130 175.900 0.007 0.000 1.042 149 Y CA -0.075 58.029 58.100 0.006 0.000 1.333 149 Y CB 0.980 39.443 38.460 0.004 0.000 1.172 149 Y HN 0.552 nan 8.280 nan 0.000 0.517 150 G N 2.821 111.678 108.800 0.095 0.000 3.774 150 G HA2 0.444 4.404 3.960 -0.001 0.000 0.287 150 G HA3 0.444 4.404 3.960 -0.001 0.000 0.287 150 G C 0.215 175.167 174.900 0.086 0.000 1.030 150 G CA 0.053 45.214 45.100 0.102 0.000 0.824 150 G HN 1.054 nan 8.290 nan 0.000 0.518 151 G N 0.493 109.358 108.800 0.107 0.000 2.719 151 G HA2 0.166 4.125 3.960 -0.001 0.000 0.686 151 G HA3 0.166 4.125 3.960 -0.001 0.000 0.686 151 G C 0.029 174.916 174.900 -0.022 0.000 1.201 151 G CA 0.021 45.174 45.100 0.088 0.000 0.768 151 G HN 1.302 nan 8.290 nan 0.000 0.629 152 N N -0.867 117.829 118.700 -0.007 0.000 2.714 152 N HA -0.181 4.558 4.740 -0.001 0.000 0.253 152 N C 1.488 176.954 175.510 -0.074 0.000 1.024 152 N CA 1.667 54.702 53.050 -0.026 0.000 0.726 152 N CB -0.918 37.556 38.487 -0.022 0.000 0.908 152 N HN 1.418 nan 8.380 nan 0.000 0.542 153 V N -0.007 119.802 119.914 -0.176 0.000 2.392 153 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 153 V C 2.327 178.358 176.094 -0.105 0.000 1.059 153 V CA 1.866 64.020 62.300 -0.244 0.000 1.051 153 V CB -0.475 31.061 31.823 -0.479 0.000 0.658 153 V HN 0.578 nan 8.190 nan 0.000 0.455 154 L N 0.620 121.812 121.223 -0.052 0.000 1.989 154 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 154 L C 2.101 178.981 176.870 0.017 0.000 1.071 154 L CA 2.292 57.126 54.840 -0.011 0.000 0.749 154 L CB -1.002 41.060 42.059 0.004 0.000 0.890 154 L HN 0.328 nan 8.230 nan 0.000 0.431 155 D N -0.136 120.293 120.400 0.049 0.000 2.123 155 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 155 D C 2.202 178.542 176.300 0.067 0.000 0.992 155 D CA 1.555 55.615 54.000 0.100 0.000 0.833 155 D CB -0.354 40.573 40.800 0.212 0.000 0.954 155 D HN 0.521 nan 8.370 nan 0.000 0.455 156 A N 0.241 123.082 122.820 0.035 0.000 1.902 156 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 156 A C 2.488 180.068 177.584 -0.007 0.000 1.181 156 A CA 1.252 53.291 52.037 0.003 0.000 0.623 156 A CB -0.935 18.046 19.000 -0.030 0.000 0.818 156 A HN 0.356 nan 8.150 nan 0.000 0.443 157 C N -1.026 118.268 119.300 -0.010 0.000 2.429 157 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 157 C C 3.042 178.044 174.990 0.021 0.000 1.262 157 C CA 1.575 60.593 59.018 0.001 0.000 1.733 157 C CB -1.487 26.250 27.740 -0.005 0.000 2.010 157 C HN 0.651 nan 8.230 nan 0.000 0.483 158 T N 1.485 116.055 114.554 0.027 0.000 2.777 158 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 158 T C 1.720 176.444 174.700 0.039 0.000 1.040 158 T CA 1.180 63.304 62.100 0.040 0.000 1.141 158 T CB -0.286 68.611 68.868 0.049 0.000 0.868 158 T HN 0.457 nan 8.240 nan 0.000 0.444 159 L N 0.779 122.015 121.223 0.023 0.000 2.017 159 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 159 L C 3.063 179.938 176.870 0.008 0.000 1.073 159 L CA 1.305 56.148 54.840 0.005 0.000 0.745 159 L CB -0.683 41.360 42.059 -0.026 0.000 0.894 159 L HN 0.241 nan 8.230 nan 0.000 0.432 160 A N -0.686 122.137 122.820 0.005 0.000 1.902 160 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 160 A C 2.506 180.114 177.584 0.041 0.000 1.181 160 A CA 2.108 54.153 52.037 0.012 0.000 0.623 160 A CB -0.638 18.367 19.000 0.009 0.000 0.818 160 A HN 0.379 nan 8.150 nan 0.000 0.443 161 S N -0.394 115.335 115.700 0.049 0.000 2.348 161 S HA -0.146 4.324 4.470 -0.001 0.000 0.221 161 S C 1.940 176.587 174.600 0.079 0.000 1.033 161 S CA 1.516 59.752 58.200 0.061 0.000 1.010 161 S CB -0.625 62.609 63.200 0.057 0.000 0.891 161 S HN 0.339 nan 8.310 nan 0.000 0.442 162 V N 2.210 122.182 119.914 0.096 0.000 2.287 162 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 162 V C 2.672 178.898 176.094 0.219 0.000 1.053 162 V CA 1.824 64.223 62.300 0.165 0.000 1.027 162 V CB -1.308 30.612 31.823 0.162 0.000 0.646 162 V HN 0.550 nan 8.190 nan 0.000 0.447 163 A N -0.028 122.869 122.820 0.129 0.000 1.883 163 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 163 A C 2.438 180.096 177.584 0.123 0.000 1.186 163 A CA 2.362 54.466 52.037 0.112 0.000 0.624 163 A CB -0.906 18.117 19.000 0.039 0.000 0.822 163 A HN 0.605 nan 8.150 nan 0.000 0.444 164 A N -0.420 122.453 122.820 0.088 0.000 1.902 164 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 164 A C 2.195 179.812 177.584 0.055 0.000 1.181 164 A CA 1.533 53.612 52.037 0.070 0.000 0.623 164 A CB -0.607 18.430 19.000 0.063 0.000 0.818 164 A HN 0.483 nan 8.150 nan 0.000 0.443 165 L N -2.393 118.861 121.223 0.051 0.000 2.017 165 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 165 L C 2.560 179.384 176.870 -0.075 0.000 1.073 165 L CA 1.590 56.412 54.840 -0.031 0.000 0.745 165 L CB -0.670 41.352 42.059 -0.061 0.000 0.894 165 L HN 0.458 nan 8.230 nan 0.000 0.432 166 Y N -0.384 119.903 120.300 -0.021 0.000 2.333 166 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 166 Y C 2.496 178.377 175.900 -0.032 0.000 1.144 166 Y CA 1.527 59.612 58.100 -0.025 0.000 1.228 166 Y CB -0.300 38.155 38.460 -0.007 0.000 0.985 166 Y HN 0.286 nan 8.280 nan 0.000 0.542 167 N N -0.258 118.511 118.700 0.116 0.000 2.467 167 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 167 N C -0.288 175.217 175.510 -0.008 0.000 1.106 167 N CA 0.266 53.349 53.050 0.056 0.000 0.892 167 N CB 0.131 38.654 38.487 0.060 0.000 0.969 167 N HN 0.115 nan 8.380 nan 0.000 0.454 168 T N 1.720 116.246 114.554 -0.047 0.000 2.834 168 T HA 0.117 4.467 4.350 -0.001 0.000 0.298 168 T C -0.050 174.543 174.700 -0.179 0.000 0.966 168 T CA 0.185 62.221 62.100 -0.106 0.000 1.141 168 T CB 1.066 69.857 68.868 -0.129 0.000 0.905 168 T HN 0.011 nan 8.240 nan 0.000 0.535 169 K N 2.461 122.719 120.400 -0.237 0.000 2.201 169 K HA 0.494 4.814 4.320 -0.001 0.000 0.278 169 K C -0.570 175.662 176.600 -0.613 0.000 1.027 169 K CA -0.445 55.601 56.287 -0.401 0.000 0.909 169 K CB 1.145 33.373 32.500 -0.453 0.000 1.062 169 K HN 0.317 nan 8.250 nan 0.000 0.465 170 V N 4.430 124.004 119.914 -0.566 0.000 2.472 170 V HA 0.332 4.451 4.120 -0.001 0.000 0.290 170 V C -0.504 175.275 176.094 -0.525 0.000 1.037 170 V CA -0.787 61.162 62.300 -0.586 0.000 0.908 170 V CB 0.451 31.997 31.823 -0.461 0.000 0.985 170 V HN 0.572 nan 8.190 nan 0.000 0.454 171 Y N 1.546 121.787 120.300 -0.098 0.000 2.458 171 Y HA 0.611 5.160 4.550 -0.001 0.000 0.322 171 Y C 0.858 176.844 175.900 0.144 0.000 1.259 171 Y CA -0.655 57.470 58.100 0.043 0.000 1.302 171 Y CB 0.709 39.212 38.460 0.071 0.000 1.314 171 Y HN 0.613 nan 8.280 nan 0.000 0.509 172 K N 0.369 120.952 120.400 0.305 0.000 2.382 172 K HA 0.506 4.826 4.320 -0.001 0.000 0.275 172 K C -0.908 175.824 176.600 0.220 0.000 1.009 172 K CA -0.430 55.983 56.287 0.210 0.000 0.970 172 K CB -0.137 32.448 32.500 0.142 0.000 0.934 172 K HN 0.504 nan 8.250 nan 0.000 0.479 173 V N 1.897 121.912 119.914 0.168 0.000 2.328 173 V HA 0.537 4.657 4.120 -0.001 0.000 0.278 173 V C 0.551 176.674 176.094 0.050 0.000 1.021 173 V CA -0.645 61.717 62.300 0.103 0.000 0.838 173 V CB 0.660 32.517 31.823 0.058 0.000 0.999 173 V HN 0.986 nan 8.190 nan 0.000 0.447 174 E N 3.099 123.321 120.200 0.036 0.000 2.152 174 E HA 0.638 4.987 4.350 -0.001 0.000 0.285 174 E C 0.073 176.671 176.600 -0.003 0.000 1.043 174 E CA 0.223 56.634 56.400 0.018 0.000 0.839 174 E CB 1.120 30.832 29.700 0.020 0.000 1.069 174 E HN 1.016 nan 8.360 nan 0.000 0.399 181 S N 0.314 115.997 115.700 -0.028 0.000 2.536 181 S HA 0.819 5.289 4.470 -0.001 0.000 0.287 181 S C -0.670 173.940 174.600 0.016 0.000 1.101 181 S CA -0.291 57.905 58.200 -0.007 0.000 0.950 181 S CB 1.723 64.922 63.200 -0.000 0.000 1.056 181 S HN 1.530 nan 8.310 nan 0.000 0.481 182 V N 3.416 123.354 119.914 0.041 0.000 2.383 182 V HA 0.411 4.530 4.120 -0.001 0.000 0.275 182 V C 0.344 176.473 176.094 0.058 0.000 1.036 182 V CA -0.982 61.380 62.300 0.104 0.000 0.889 182 V CB 1.185 33.111 31.823 0.171 0.000 0.985 182 V HN 0.917 nan 8.190 nan 0.000 0.459 183 N N 4.241 122.990 118.700 0.081 0.000 2.558 183 N HA 0.210 4.950 4.740 -0.001 0.000 0.233 183 N C 0.656 176.161 175.510 -0.008 0.000 1.038 183 N CA -0.467 52.604 53.050 0.035 0.000 0.934 183 N CB 0.586 39.107 38.487 0.057 0.000 1.175 183 N HN 0.598 nan 8.380 nan 0.000 0.512 184 K N 1.632 121.926 120.400 -0.178 0.000 2.551 184 K HA -0.019 4.300 4.320 -0.001 0.000 0.192 184 K C 0.154 176.553 176.600 -0.334 0.000 1.027 184 K CA 0.384 56.330 56.287 -0.567 0.000 1.059 184 K CB 0.055 32.190 32.500 -0.607 0.000 0.831 184 K HN 0.603 nan 8.250 nan 0.000 0.508 185 N N -0.570 118.098 118.700 -0.054 0.000 2.235 185 N HA 0.009 4.748 4.740 -0.001 0.000 0.231 185 N C -0.523 175.053 175.510 0.110 0.000 1.177 185 N CA -0.041 53.035 53.050 0.044 0.000 0.874 185 N CB 0.376 38.868 38.487 0.009 0.000 1.097 185 N HN 0.027 nan 8.380 nan 0.000 0.518 186 E N 0.421 120.723 120.200 0.170 0.000 2.207 186 E HA 0.491 4.841 4.350 -0.001 0.000 0.250 186 E C -0.951 175.783 176.600 0.224 0.000 0.890 186 E CA -0.859 55.636 56.400 0.158 0.000 0.749 186 E CB 0.817 30.582 29.700 0.108 0.000 1.193 186 E HN 0.165 nan 8.360 nan 0.000 0.423 187 V N 3.366 123.364 119.914 0.140 0.000 2.470 187 V HA 0.053 4.173 4.120 -0.001 0.000 0.276 187 V C 1.323 177.397 176.094 -0.034 0.000 1.040 187 V CA 0.105 62.388 62.300 -0.028 0.000 1.008 187 V CB 1.127 32.895 31.823 -0.092 0.000 0.990 187 V HN 0.751 nan 8.190 nan 0.000 0.477 188 V N 4.308 124.185 119.914 -0.062 0.000 2.949 188 V HA 0.450 4.569 4.120 -0.001 0.000 0.245 188 V C 1.113 177.172 176.094 -0.058 0.000 1.086 188 V CA 1.633 63.918 62.300 -0.025 0.000 1.097 188 V CB 0.457 32.297 31.823 0.028 0.000 0.762 188 V HN 1.029 nan 8.190 nan 0.000 0.470 189 G N -0.902 107.827 108.800 -0.119 0.000 2.435 189 G HA2 0.361 4.320 3.960 -0.001 0.000 0.296 189 G HA3 0.361 4.320 3.960 -0.001 0.000 0.296 189 G C -1.523 173.276 174.900 -0.169 0.000 1.240 189 G CA -0.623 44.408 45.100 -0.115 0.000 0.872 189 G HN 0.021 nan 8.290 nan 0.000 0.480 190 K N -0.767 119.542 120.400 -0.151 0.000 2.346 190 K HA 0.640 4.960 4.320 -0.001 0.000 0.238 190 K C -1.034 175.443 176.600 -0.206 0.000 1.039 190 K CA -0.951 55.231 56.287 -0.175 0.000 0.861 190 K CB 2.036 34.461 32.500 -0.124 0.000 1.278 190 K HN 0.188 nan 8.250 nan 0.000 0.460 191 L N 2.926 124.006 121.223 -0.237 0.000 2.456 191 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 191 L C -1.919 174.813 176.870 -0.229 0.000 1.189 191 L CA -1.620 53.070 54.840 -0.250 0.000 0.846 191 L CB -0.261 41.635 42.059 -0.271 0.000 1.111 191 L HN 0.408 nan 8.230 nan 0.000 0.475 192 P HA 0.118 nan 4.420 nan 0.000 0.249 192 P C -0.842 176.331 177.300 -0.212 0.000 1.737 192 P CA 0.051 63.053 63.100 -0.163 0.000 1.128 192 P CB -0.189 31.443 31.700 -0.114 0.000 1.942 193 L N 3.085 124.144 121.223 -0.273 0.000 2.282 193 L HA 0.323 4.663 4.340 -0.001 0.000 0.288 193 L C 1.567 178.275 176.870 -0.270 0.000 1.033 193 L CA -0.572 54.059 54.840 -0.349 0.000 0.807 193 L CB 1.065 42.714 42.059 -0.683 0.000 1.209 193 L HN 0.034 nan 8.230 nan 0.000 0.423 194 N N 1.884 120.353 118.700 -0.384 0.000 2.290 194 N HA 0.005 4.745 4.740 -0.001 0.000 0.179 194 N C -0.801 174.462 175.510 -0.412 0.000 1.016 194 N CA 0.951 53.678 53.050 -0.539 0.000 0.871 194 N CB 0.307 38.202 38.487 -0.987 0.000 0.987 194 N HN 0.539 nan 8.380 nan 0.000 0.431 195 Y N -2.758 117.622 120.300 0.134 0.000 2.732 195 Y HA 0.492 5.042 4.550 -0.000 0.000 0.342 195 Y C -2.933 173.127 175.900 0.266 0.000 1.203 195 Y CA -2.580 55.635 58.100 0.192 0.000 1.092 195 Y CB -0.058 38.462 38.460 0.101 0.000 1.345 195 Y HN -0.211 nan 8.280 nan 0.000 0.458 196 P HA 0.423 nan 4.420 nan 0.000 0.275 196 P C -0.932 176.528 177.300 0.268 0.000 1.266 196 P CA -0.242 63.051 63.100 0.322 0.000 0.793 196 P CB 1.991 33.730 31.700 0.067 0.000 1.074 197 V N -0.220 119.807 119.914 0.188 0.000 2.971 197 V HA 0.404 4.524 4.120 -0.001 0.000 0.309 197 V C -0.187 175.968 176.094 0.102 0.000 1.130 197 V CA -0.722 61.662 62.300 0.140 0.000 0.964 197 V CB 2.475 34.391 31.823 0.154 0.000 1.029 197 V HN 0.509 nan 8.190 nan 0.000 0.427 198 V N 1.002 120.979 119.914 0.105 0.000 2.823 198 V HA 0.812 4.932 4.120 -0.001 0.000 0.312 198 V C -0.374 175.805 176.094 0.142 0.000 1.072 198 V CA -0.447 61.911 62.300 0.097 0.000 0.937 198 V CB 2.009 33.866 31.823 0.057 0.000 1.013 198 V HN 0.779 nan 8.190 nan 0.000 0.430 199 T N 4.918 119.547 114.554 0.126 0.000 2.779 199 T HA 0.749 5.098 4.350 -0.001 0.000 0.280 199 T C -0.583 174.249 174.700 0.220 0.000 0.987 199 T CA 0.040 62.228 62.100 0.148 0.000 0.966 199 T CB 1.086 70.007 68.868 0.088 0.000 0.933 199 T HN 0.586 nan 8.240 nan 0.000 0.442 200 I N 2.639 123.391 120.570 0.302 0.000 2.389 200 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 200 I C 0.166 176.463 176.117 0.300 0.000 0.999 200 I CA -0.075 61.446 61.300 0.369 0.000 1.129 200 I CB 1.838 40.088 38.000 0.416 0.000 1.288 200 I HN 0.501 nan 8.210 nan 0.000 0.444 201 S N 5.105 120.927 115.700 0.203 0.000 2.442 201 S HA 0.614 5.084 4.470 -0.001 0.000 0.297 201 S C -0.366 174.287 174.600 0.088 0.000 1.131 201 S CA -0.611 57.659 58.200 0.117 0.000 1.092 201 S CB 1.282 64.516 63.200 0.055 0.000 0.998 201 S HN 0.282 nan 8.310 nan 0.000 0.478 202 V N 2.955 122.944 119.914 0.126 0.000 2.409 202 V HA 0.669 4.789 4.120 -0.001 0.000 0.291 202 V C 0.178 176.315 176.094 0.071 0.000 1.020 202 V CA -0.806 61.552 62.300 0.097 0.000 0.848 202 V CB 1.276 33.197 31.823 0.162 0.000 0.990 202 V HN 0.956 nan 8.190 nan 0.000 0.430 203 A N 4.384 127.228 122.820 0.040 0.000 2.301 203 A HA 0.678 4.997 4.320 -0.001 0.000 0.312 203 A C -0.086 177.537 177.584 0.066 0.000 1.182 203 A CA -0.601 51.467 52.037 0.051 0.000 0.826 203 A CB 0.640 19.672 19.000 0.053 0.000 1.134 203 A HN 0.857 nan 8.150 nan 0.000 0.501 204 K N 2.207 122.651 120.400 0.074 0.000 2.276 204 K HA 0.502 4.822 4.320 -0.001 0.000 0.285 204 K C -1.353 175.320 176.600 0.121 0.000 1.062 204 K CA -0.081 56.258 56.287 0.087 0.000 0.918 204 K CB 0.731 33.269 32.500 0.064 0.000 1.055 204 K HN 0.353 nan 8.250 nan 0.000 0.477 205 V N 5.184 125.212 119.914 0.190 0.000 2.483 205 V HA 0.182 4.302 4.120 -0.001 0.000 0.297 205 V C 0.178 176.445 176.094 0.288 0.000 1.027 205 V CA -0.577 61.875 62.300 0.253 0.000 0.855 205 V CB 0.903 32.975 31.823 0.414 0.000 0.995 205 V HN 1.181 nan 8.190 nan 0.000 0.424 206 D N 3.436 123.945 120.400 0.182 0.000 3.771 206 D HA -0.294 4.345 4.640 -0.001 0.000 0.145 206 D C 1.326 177.652 176.300 0.042 0.000 0.892 206 D CA 2.324 56.408 54.000 0.139 0.000 1.080 206 D CB -0.158 40.793 40.800 0.251 0.000 0.498 206 D HN 0.816 nan 8.370 nan 0.000 0.499 207 K N -0.102 120.226 120.400 -0.120 0.000 2.437 207 K HA 0.208 4.527 4.320 -0.001 0.000 0.205 207 K C -0.397 175.915 176.600 -0.480 0.000 1.026 207 K CA -0.141 55.950 56.287 -0.327 0.000 1.153 207 K CB 0.141 32.395 32.500 -0.411 0.000 0.863 207 K HN 0.363 nan 8.250 nan 0.000 0.502 208 Y N 0.845 121.190 120.300 0.075 0.000 2.446 208 Y HA 0.457 5.007 4.550 -0.001 0.000 0.338 208 Y C -0.219 175.674 175.900 -0.012 0.000 1.055 208 Y CA -1.294 56.823 58.100 0.028 0.000 1.101 208 Y CB 1.624 40.111 38.460 0.046 0.000 1.221 208 Y HN -0.148 nan 8.280 nan 0.000 0.460 209 L N 2.928 124.205 121.223 0.091 0.000 2.322 209 L HA 0.730 5.070 4.340 -0.001 0.000 0.281 209 L C -1.026 175.807 176.870 -0.061 0.000 1.014 209 L CA -0.950 53.905 54.840 0.025 0.000 0.815 209 L CB 1.641 43.715 42.059 0.025 0.000 1.247 209 L HN 0.351 nan 8.230 nan 0.000 0.421 210 V N 3.706 123.572 119.914 -0.081 0.000 2.577 210 V HA 0.367 4.487 4.120 -0.001 0.000 0.303 210 V C -0.168 175.862 176.094 -0.108 0.000 1.042 210 V CA -0.626 61.574 62.300 -0.167 0.000 0.872 210 V CB 2.745 34.407 31.823 -0.269 0.000 0.998 210 V HN 0.399 nan 8.190 nan 0.000 0.423 211 V N 4.238 124.071 119.914 -0.136 0.000 2.583 211 V HA 0.307 4.427 4.120 -0.001 0.000 0.287 211 V C 0.393 176.304 176.094 -0.305 0.000 1.051 211 V CA 0.052 62.249 62.300 -0.172 0.000 1.010 211 V CB 1.185 32.921 31.823 -0.145 0.000 0.988 211 V HN 1.138 nan 8.190 nan 0.000 0.478 212 D N 4.052 124.217 120.400 -0.391 0.000 3.082 212 D HA -0.120 4.520 4.640 -0.001 0.000 0.234 212 D C -2.317 173.857 176.300 -0.209 0.000 1.159 212 D CA -0.073 53.655 54.000 -0.454 0.000 0.875 212 D CB -0.059 40.158 40.800 -0.972 0.000 0.946 212 D HN 0.396 nan 8.370 nan 0.000 0.411 213 P HA 0.141 nan 4.420 nan 0.000 0.271 213 P C 0.065 177.366 177.300 0.001 0.000 1.220 213 P CA -0.153 62.935 63.100 -0.020 0.000 0.768 213 P CB 0.761 32.473 31.700 0.020 0.000 0.848 214 D N 2.827 123.242 120.400 0.025 0.000 2.440 214 D HA -0.006 4.633 4.640 -0.001 0.000 0.269 214 D C 1.320 177.659 176.300 0.064 0.000 1.249 214 D CA -0.517 53.506 54.000 0.039 0.000 1.055 214 D CB -0.138 40.684 40.800 0.037 0.000 1.104 214 D HN 0.060 nan 8.370 nan 0.000 0.561 215 L N -0.020 121.247 121.223 0.073 0.000 1.989 215 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 215 L C 1.610 178.515 176.870 0.059 0.000 1.071 215 L CA 2.010 56.902 54.840 0.087 0.000 0.749 215 L CB -0.939 41.171 42.059 0.085 0.000 0.890 215 L HN 0.375 nan 8.230 nan 0.000 0.431 216 D N -0.602 119.823 120.400 0.043 0.000 2.117 216 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 216 D C 2.143 178.465 176.300 0.035 0.000 0.987 216 D CA 1.333 55.348 54.000 0.025 0.000 0.829 216 D CB 0.022 40.828 40.800 0.010 0.000 0.961 216 D HN 0.485 nan 8.370 nan 0.000 0.460 217 E N 0.522 120.761 120.200 0.064 0.000 2.077 217 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 217 E C 1.986 178.639 176.600 0.087 0.000 0.989 217 E CA 0.693 57.155 56.400 0.103 0.000 0.800 217 E CB 0.004 29.795 29.700 0.152 0.000 0.746 217 E HN 0.370 nan 8.360 nan 0.000 0.452 218 E N 0.215 120.459 120.200 0.075 0.000 2.204 218 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 218 E C 2.123 178.755 176.600 0.053 0.000 0.989 218 E CA 1.198 57.640 56.400 0.071 0.000 0.824 218 E CB 0.043 29.797 29.700 0.090 0.000 0.756 218 E HN 0.197 nan 8.360 nan 0.000 0.477 219 S N 0.622 116.345 115.700 0.039 0.000 2.489 219 S HA -0.066 4.404 4.470 -0.001 0.000 0.228 219 S C 1.946 176.556 174.600 0.017 0.000 0.995 219 S CA 0.562 58.774 58.200 0.019 0.000 0.934 219 S CB -0.409 62.794 63.200 0.005 0.000 0.771 219 S HN 0.420 nan 8.310 nan 0.000 0.522 220 I N -0.854 119.732 120.570 0.026 0.000 4.057 220 I HA 0.384 4.554 4.170 -0.001 0.000 0.334 220 I C 0.823 176.969 176.117 0.047 0.000 1.308 220 I CA -0.759 60.554 61.300 0.023 0.000 1.125 220 I CB -0.142 37.857 38.000 -0.001 0.000 1.034 220 I HN 0.235 nan 8.210 nan 0.000 0.401 221 M N 0.694 120.332 119.600 0.064 0.000 2.240 221 M HA 0.253 4.732 4.480 -0.001 0.000 0.333 221 M C 0.027 176.362 176.300 0.057 0.000 1.110 221 M CA 0.338 55.686 55.300 0.079 0.000 1.173 221 M CB 0.730 33.379 32.600 0.082 0.000 1.458 221 M HN -0.105 nan 8.290 nan 0.000 0.458 222 D N 1.942 122.378 120.400 0.059 0.000 2.103 222 D HA 0.237 4.877 4.640 -0.001 0.000 0.199 222 D C 0.422 176.742 176.300 0.034 0.000 0.978 222 D CA 1.636 55.661 54.000 0.042 0.000 0.829 222 D CB 0.147 40.972 40.800 0.040 0.000 0.981 222 D HN 0.753 nan 8.370 nan 0.000 0.464 223 A N -0.704 122.139 122.820 0.039 0.000 2.566 223 A HA 0.550 4.870 4.320 -0.001 0.000 0.290 223 A C -1.441 176.163 177.584 0.033 0.000 1.071 223 A CA -0.859 51.195 52.037 0.028 0.000 0.658 223 A CB 1.290 20.301 19.000 0.019 0.000 1.285 223 A HN 0.048 nan 8.150 nan 0.000 0.427 224 K N 0.015 120.427 120.400 0.020 0.000 2.443 224 K HA 0.888 5.208 4.320 -0.001 0.000 0.251 224 K C -1.411 175.180 176.600 -0.015 0.000 0.972 224 K CA -0.658 55.641 56.287 0.019 0.000 0.833 224 K CB 2.324 34.838 32.500 0.024 0.000 1.317 224 K HN 0.957 nan 8.250 nan 0.000 0.441 225 I N 0.950 121.506 120.570 -0.024 0.000 2.533 225 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 225 I C -1.576 174.419 176.117 -0.203 0.000 1.056 225 I CA -0.410 60.800 61.300 -0.151 0.000 1.057 225 I CB 2.382 40.285 38.000 -0.161 0.000 1.240 225 I HN 0.782 nan 8.210 nan 0.000 0.423 226 S N 6.886 122.391 115.700 -0.325 0.000 2.478 226 S HA 0.614 5.084 4.470 -0.001 0.000 0.312 226 S C -0.958 173.412 174.600 -0.384 0.000 1.094 226 S CA -0.329 57.755 58.200 -0.193 0.000 1.081 226 S CB 0.855 64.005 63.200 -0.083 0.000 1.007 226 S HN 0.378 nan 8.310 nan 0.000 0.475 227 F N 1.373 121.319 119.950 -0.005 0.000 2.458 227 F HA 0.498 5.025 4.527 -0.001 0.000 0.336 227 F C 0.790 176.455 175.800 -0.225 0.000 1.114 227 F CA -0.557 57.352 58.000 -0.152 0.000 0.987 227 F CB 1.698 40.622 39.000 -0.128 0.000 1.130 227 F HN 0.341 nan 8.300 nan 0.000 0.458 228 S N 2.495 118.073 115.700 -0.204 0.000 2.451 228 S HA 0.630 5.099 4.470 -0.001 0.000 0.301 228 S C -1.383 173.008 174.600 -0.349 0.000 1.116 228 S CA -0.576 57.535 58.200 -0.147 0.000 1.093 228 S CB 0.624 63.786 63.200 -0.062 0.000 1.017 228 S HN 0.418 nan 8.310 nan 0.000 0.482 229 Y N 0.819 121.152 120.300 0.055 0.000 2.462 229 Y HA 0.440 4.990 4.550 -0.000 0.000 0.346 229 Y C 1.004 176.881 175.900 -0.038 0.000 0.976 229 Y CA -0.979 57.125 58.100 0.008 0.000 1.044 229 Y CB 1.555 40.015 38.460 -0.000 0.000 1.230 229 Y HN 0.632 nan 8.280 nan 0.000 0.455 230 T N -1.292 113.291 114.554 0.048 0.000 2.847 230 T HA 0.260 4.609 4.350 -0.001 0.000 0.279 230 T C -2.164 172.465 174.700 -0.120 0.000 0.984 230 T CA -2.108 59.898 62.100 -0.157 0.000 0.988 230 T CB 1.445 70.046 68.868 -0.445 0.000 1.040 230 T HN 0.307 nan 8.240 nan 0.000 0.528 231 P HA -0.071 nan 4.420 nan 0.000 0.219 231 P C 1.051 178.294 177.300 -0.094 0.000 1.146 231 P CA 0.950 63.988 63.100 -0.104 0.000 0.808 231 P CB -0.111 31.545 31.700 -0.073 0.000 0.779 232 D N -1.038 119.289 120.400 -0.121 0.000 2.363 232 D HA -0.073 4.567 4.640 -0.001 0.000 0.226 232 D C 0.619 176.894 176.300 -0.041 0.000 1.020 232 D CA 0.151 54.108 54.000 -0.072 0.000 0.892 232 D CB -0.583 40.175 40.800 -0.069 0.000 0.900 232 D HN -0.082 nan 8.370 nan 0.000 0.531 233 L N -1.019 120.192 121.223 -0.020 0.000 3.938 233 L HA -0.193 4.146 4.340 -0.001 0.000 0.405 233 L C 0.105 177.066 176.870 0.151 0.000 1.202 233 L CA 0.228 55.097 54.840 0.048 0.000 0.920 233 L CB -2.499 39.523 42.059 -0.062 0.000 2.054 233 L HN 0.236 nan 8.230 nan 0.000 0.815 234 K N 0.300 120.757 120.400 0.095 0.000 2.298 234 K HA 0.491 4.810 4.320 -0.001 0.000 0.280 234 K C 0.473 177.124 176.600 0.086 0.000 1.032 234 K CA -0.574 55.758 56.287 0.075 0.000 0.958 234 K CB 0.563 33.068 32.500 0.007 0.000 0.978 234 K HN 0.242 nan 8.250 nan 0.000 0.472 235 I N 4.268 124.852 120.570 0.024 0.000 2.471 235 I HA -0.020 4.150 4.170 -0.001 0.000 0.286 235 I C 0.652 176.719 176.117 -0.084 0.000 1.079 235 I CA -0.125 61.096 61.300 -0.131 0.000 1.398 235 I CB 1.203 39.160 38.000 -0.072 0.000 1.403 235 I HN 0.439 nan 8.210 nan 0.000 0.530 236 V N 5.007 124.848 119.914 -0.122 0.000 3.398 236 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 236 V C 0.398 176.460 176.094 -0.053 0.000 1.496 236 V CA 0.345 62.612 62.300 -0.055 0.000 1.044 236 V CB 0.846 32.653 31.823 -0.028 0.000 0.880 236 V HN 0.950 nan 8.190 nan 0.000 0.443 237 G N 0.319 109.066 108.800 -0.088 0.000 2.596 237 G HA2 0.554 4.513 3.960 -0.001 0.000 0.296 237 G HA3 0.554 4.513 3.960 -0.001 0.000 0.296 237 G C -1.703 173.120 174.900 -0.128 0.000 1.513 237 G CA -0.441 44.610 45.100 -0.081 0.000 0.851 237 G HN 0.020 nan 8.290 nan 0.000 0.548 238 I N 0.321 120.805 120.570 -0.143 0.000 2.619 238 I HA 0.562 4.731 4.170 -0.001 0.000 0.292 238 I C -0.747 175.241 176.117 -0.214 0.000 1.100 238 I CA -0.833 60.309 61.300 -0.264 0.000 1.043 238 I CB 2.716 40.551 38.000 -0.275 0.000 1.239 238 I HN 0.475 nan 8.210 nan 0.000 0.420 239 Q N 5.636 125.281 119.800 -0.258 0.000 2.295 239 Q HA 0.307 4.646 4.340 -0.001 0.000 0.259 239 Q C -1.157 174.736 176.000 -0.179 0.000 0.966 239 Q CA -0.643 55.060 55.803 -0.168 0.000 0.763 239 Q CB 1.779 30.452 28.738 -0.108 0.000 1.283 239 Q HN 0.512 nan 8.270 nan 0.000 0.445 240 K N 1.821 122.135 120.400 -0.142 0.000 2.202 240 K HA 0.573 4.892 4.320 -0.001 0.000 0.264 240 K C -0.980 175.585 176.600 -0.059 0.000 1.010 240 K CA -0.005 56.223 56.287 -0.100 0.000 0.940 240 K CB 0.981 33.439 32.500 -0.071 0.000 0.983 240 K HN 0.568 nan 8.250 nan 0.000 0.475 241 S N 0.712 116.390 115.700 -0.037 0.000 2.533 241 S HA 0.713 5.182 4.470 -0.001 0.000 0.271 241 S C -1.394 173.205 174.600 -0.001 0.000 1.143 241 S CA 0.257 58.447 58.200 -0.016 0.000 0.891 241 S CB 1.482 64.675 63.200 -0.011 0.000 1.105 241 S HN 1.101 nan 8.310 nan 0.000 0.468 242 G N 2.777 111.580 108.800 0.005 0.000 2.459 242 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.685 242 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.685 242 G C -0.231 174.673 174.900 0.007 0.000 1.303 242 G CA -0.412 44.694 45.100 0.011 0.000 0.907 242 G HN 0.683 nan 8.290 nan 0.000 0.632 243 K N -0.210 120.195 120.400 0.009 0.000 2.362 243 K HA 0.118 4.438 4.320 -0.001 0.000 0.200 243 K C 1.680 178.285 176.600 0.007 0.000 1.046 243 K CA 1.113 57.403 56.287 0.006 0.000 0.952 243 K CB 0.056 32.559 32.500 0.005 0.000 0.753 243 K HN 0.766 nan 8.250 nan 0.000 0.466 244 G N 0.168 108.974 108.800 0.011 0.000 2.601 244 G HA2 0.343 4.303 3.960 -0.001 0.000 0.317 244 G HA3 0.343 4.303 3.960 -0.001 0.000 0.317 244 G C -0.530 174.377 174.900 0.010 0.000 1.246 244 G CA -0.597 44.510 45.100 0.012 0.000 1.012 244 G HN 0.167 nan 8.290 nan 0.000 0.494 245 S N -1.608 114.099 115.700 0.011 0.000 2.766 245 S HA 0.834 5.304 4.470 -0.001 0.000 0.307 245 S C -0.376 174.233 174.600 0.015 0.000 1.121 245 S CA -0.716 57.490 58.200 0.010 0.000 0.980 245 S CB 1.858 65.062 63.200 0.008 0.000 1.159 245 S HN 0.619 nan 8.310 nan 0.000 0.546 246 M N 1.943 121.552 119.600 0.015 0.000 2.365 246 M HA 0.360 4.840 4.480 -0.001 0.000 0.287 246 M C -0.590 175.722 176.300 0.020 0.000 1.154 246 M CA -0.380 54.932 55.300 0.021 0.000 0.941 246 M CB 2.429 35.046 32.600 0.028 0.000 1.704 246 M HN 1.074 nan 8.290 nan 0.000 0.479 247 S N 2.840 118.551 115.700 0.018 0.000 2.614 247 S HA 0.381 4.850 4.470 -0.001 0.000 0.265 247 S C 1.038 175.652 174.600 0.023 0.000 1.303 247 S CA -0.705 57.504 58.200 0.015 0.000 1.000 247 S CB 0.697 63.901 63.200 0.007 0.000 0.935 247 S HN 0.790 nan 8.310 nan 0.000 0.551 248 L N 0.882 122.117 121.223 0.020 0.000 1.990 248 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 248 L C 3.057 179.944 176.870 0.028 0.000 1.072 248 L CA 1.881 56.736 54.840 0.025 0.000 0.755 248 L CB -0.837 41.233 42.059 0.018 0.000 0.889 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.436 119.375 119.800 0.018 0.000 2.124 249 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 249 Q C 1.875 177.887 176.000 0.020 0.000 0.977 249 Q CA 1.370 57.181 55.803 0.014 0.000 0.850 249 Q CB -0.163 28.576 28.738 0.003 0.000 0.901 249 Q HN 0.494 nan 8.270 nan 0.000 0.429 250 D N 0.796 121.210 120.400 0.025 0.000 2.104 250 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 250 D C 1.853 178.194 176.300 0.069 0.000 0.994 250 D CA 1.093 55.115 54.000 0.036 0.000 0.830 250 D CB -0.133 40.688 40.800 0.035 0.000 0.959 250 D HN 0.265 nan 8.370 nan 0.000 0.452 251 I N 0.855 121.477 120.570 0.087 0.000 2.252 251 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 251 I C 2.245 178.443 176.117 0.135 0.000 1.102 251 I CA 0.865 62.258 61.300 0.155 0.000 1.385 251 I CB -0.174 37.911 38.000 0.142 0.000 1.064 251 I HN -0.078 nan 8.210 nan 0.000 0.414 252 D N 0.977 121.418 120.400 0.070 0.000 2.106 252 D HA -0.256 4.384 4.640 -0.001 0.000 0.191 252 D C 2.162 178.457 176.300 -0.007 0.000 0.997 252 D CA 1.822 55.838 54.000 0.028 0.000 0.834 252 D CB -0.073 40.738 40.800 0.017 0.000 0.956 252 D HN 0.357 nan 8.370 nan 0.000 0.448 253 Q N -0.308 119.493 119.800 0.002 0.000 2.124 253 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 253 Q C 2.253 178.239 176.000 -0.024 0.000 0.977 253 Q CA 1.407 57.202 55.803 -0.014 0.000 0.850 253 Q CB -0.154 28.583 28.738 -0.002 0.000 0.901 253 Q HN 0.334 nan 8.270 nan 0.000 0.429 254 A N 1.375 124.209 122.820 0.023 0.000 1.908 254 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 254 A C 1.938 179.433 177.584 -0.148 0.000 1.181 254 A CA 1.983 54.057 52.037 0.062 0.000 0.627 254 A CB -0.599 18.556 19.000 0.257 0.000 0.818 254 A HN 0.468 nan 8.150 nan 0.000 0.445 255 E N 0.540 120.494 120.200 -0.410 0.000 2.107 255 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 255 E C 1.603 177.975 176.600 -0.379 0.000 0.982 255 E CA 1.661 57.518 56.400 -0.906 0.000 0.809 255 E CB -0.516 28.583 29.700 -1.002 0.000 0.756 255 E HN 0.500 nan 8.360 nan 0.000 0.459 256 N N 0.142 118.718 118.700 -0.208 0.000 2.061 256 N HA -0.138 4.602 4.740 -0.001 0.000 0.193 256 N C 1.731 177.164 175.510 -0.128 0.000 1.030 256 N CA 2.275 55.243 53.050 -0.135 0.000 0.856 256 N CB -0.849 37.587 38.487 -0.085 0.000 1.023 256 N HN 0.344 nan 8.380 nan 0.000 0.424 257 T N 1.210 115.704 114.554 -0.102 0.000 2.708 257 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 257 T C 2.009 176.672 174.700 -0.062 0.000 1.037 257 T CA 1.468 63.529 62.100 -0.064 0.000 1.146 257 T CB -0.478 68.372 68.868 -0.030 0.000 0.865 257 T HN 0.351 nan 8.240 nan 0.000 0.435 258 A N 1.786 124.566 122.820 -0.066 0.000 1.892 258 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 258 A C 2.302 179.808 177.584 -0.131 0.000 1.188 258 A CA 2.188 54.239 52.037 0.022 0.000 0.631 258 A CB -0.676 18.387 19.000 0.107 0.000 0.822 258 A HN 0.450 nan 8.150 nan 0.000 0.447 259 R N 0.113 120.425 120.500 -0.313 0.000 2.096 259 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 259 R C 2.425 178.487 176.300 -0.397 0.000 1.127 259 R CA 2.003 57.707 56.100 -0.660 0.000 0.968 259 R CB -0.301 29.716 30.300 -0.472 0.000 0.861 259 R HN 0.655 nan 8.270 nan 0.000 0.440 260 S N -1.273 114.295 115.700 -0.220 0.000 2.428 260 S HA -0.055 4.414 4.470 -0.001 0.000 0.230 260 S C 1.730 176.264 174.600 -0.109 0.000 1.014 260 S CA 1.309 59.421 58.200 -0.147 0.000 0.957 260 S CB -0.085 63.056 63.200 -0.098 0.000 0.784 260 S HN 0.314 nan 8.310 nan 0.000 0.499 261 T N 2.503 117.010 114.554 -0.078 0.000 2.857 261 T HA 0.181 4.531 4.350 -0.001 0.000 0.266 261 T C 2.221 176.887 174.700 -0.056 0.000 1.048 261 T CA 1.136 63.235 62.100 -0.002 0.000 1.139 261 T CB -0.754 68.189 68.868 0.125 0.000 0.874 261 T HN 0.619 nan 8.240 nan 0.000 0.455 262 A N 1.327 124.064 122.820 -0.139 0.000 1.948 262 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 262 A C 2.544 180.038 177.584 -0.149 0.000 1.177 262 A CA 1.665 53.601 52.037 -0.167 0.000 0.636 262 A CB -1.119 17.646 19.000 -0.392 0.000 0.815 262 A HN 0.381 nan 8.150 nan 0.000 0.449 263 V N -0.024 119.795 119.914 -0.159 0.000 2.287 263 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 263 V C 2.415 178.453 176.094 -0.093 0.000 1.053 263 V CA 2.492 64.720 62.300 -0.119 0.000 1.027 263 V CB -0.855 30.902 31.823 -0.110 0.000 0.646 263 V HN 0.569 nan 8.190 nan 0.000 0.447 264 K N -0.133 120.217 120.400 -0.085 0.000 2.026 264 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 264 K C 2.111 178.652 176.600 -0.098 0.000 1.048 264 K CA 1.491 57.735 56.287 -0.073 0.000 0.929 264 K CB -0.461 32.011 32.500 -0.047 0.000 0.713 264 K HN 0.256 nan 8.250 nan 0.000 0.439 265 L N 1.281 122.418 121.223 -0.144 0.000 2.093 265 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 265 L C 1.853 178.645 176.870 -0.131 0.000 1.085 265 L CA 1.423 56.137 54.840 -0.210 0.000 0.755 265 L CB -0.269 41.570 42.059 -0.368 0.000 0.904 265 L HN 0.144 nan 8.230 nan 0.000 0.435 266 L N -0.785 120.379 121.223 -0.100 0.000 2.017 266 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 266 L C 2.525 179.355 176.870 -0.068 0.000 1.073 266 L CA 1.597 56.395 54.840 -0.070 0.000 0.745 266 L CB -0.537 41.487 42.059 -0.059 0.000 0.894 266 L HN 0.320 nan 8.230 nan 0.000 0.432 267 E N -0.366 119.792 120.200 -0.070 0.000 2.097 267 E HA -0.293 4.056 4.350 -0.001 0.000 0.196 267 E C 2.148 178.706 176.600 -0.070 0.000 1.000 267 E CA 1.509 57.869 56.400 -0.067 0.000 0.804 267 E CB -0.027 29.635 29.700 -0.063 0.000 0.740 267 E HN 0.444 nan 8.360 nan 0.000 0.454 268 E N 0.227 120.389 120.200 -0.063 0.000 2.072 268 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 268 E C 2.161 178.776 176.600 0.026 0.000 0.985 268 E CA 0.470 56.844 56.400 -0.044 0.000 0.801 268 E CB 0.010 29.698 29.700 -0.020 0.000 0.750 268 E HN 0.072 nan 8.360 nan 0.000 0.452 269 L N 1.794 123.030 121.223 0.021 0.000 2.013 269 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 269 L C 1.922 178.786 176.870 -0.011 0.000 1.073 269 L CA 1.944 56.806 54.840 0.037 0.000 0.753 269 L CB -0.302 41.738 42.059 -0.032 0.000 0.890 269 L HN -0.049 nan 8.230 nan 0.000 0.432 270 K N -0.607 119.751 120.400 -0.070 0.000 2.063 270 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 270 K C 2.184 178.727 176.600 -0.096 0.000 1.048 270 K CA 1.734 57.956 56.287 -0.108 0.000 0.928 270 K CB -0.201 32.240 32.500 -0.099 0.000 0.713 270 K HN 0.305 nan 8.250 nan 0.000 0.442 271 K N 0.078 120.412 120.400 -0.111 0.000 2.032 271 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 271 K C 1.987 178.482 176.600 -0.175 0.000 1.048 271 K CA 1.745 57.934 56.287 -0.163 0.000 0.927 271 K CB -0.186 32.174 32.500 -0.234 0.000 0.712 271 K HN 0.302 nan 8.250 nan 0.000 0.441 272 H N -0.048 118.986 119.070 -0.060 0.000 2.421 272 H HA -0.044 4.512 4.556 -0.001 0.000 0.298 272 H C 1.623 176.919 175.328 -0.053 0.000 1.087 272 H CA 1.168 57.187 56.048 -0.048 0.000 1.330 272 H CB 0.103 29.837 29.762 -0.045 0.000 1.388 272 H HN 0.070 nan 8.280 nan 0.000 0.526 273 L N -0.784 120.451 121.223 0.021 0.000 2.558 273 L HA 0.152 4.491 4.340 -0.001 0.000 0.225 273 L C 1.126 177.967 176.870 -0.049 0.000 1.128 273 L CA 0.385 55.197 54.840 -0.046 0.000 0.868 273 L CB 0.077 42.017 42.059 -0.198 0.000 1.006 273 L HN 0.482 nan 8.230 nan 0.000 0.454 274 G N 1.394 110.166 108.800 -0.047 0.000 2.256 274 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.272 274 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.272 274 G C 0.401 175.268 174.900 -0.055 0.000 1.076 274 G CA 0.240 45.315 45.100 -0.041 0.000 0.882 274 G HN 0.291 nan 8.290 nan 0.000 0.497 275 I N 0.000 120.519 120.570 -0.086 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 275 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 275 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494