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_G 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 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.909 118.608 115.700 -0.002 0.000 2.442 2 S HA 0.933 5.403 4.470 0.000 0.000 0.297 2 S C -0.838 173.760 174.600 -0.003 0.000 1.131 2 S CA 0.008 58.207 58.200 -0.002 0.000 1.092 2 S CB 0.810 64.009 63.200 -0.002 0.000 0.998 2 S HN 0.795 nan 8.310 nan 0.000 0.478 3 S N 3.038 118.736 115.700 -0.004 0.000 2.570 3 S HA 0.531 5.001 4.470 0.000 0.000 0.286 3 S C -0.559 174.037 174.600 -0.006 0.000 1.099 3 S CA -0.945 57.252 58.200 -0.005 0.000 0.913 3 S CB 0.945 64.142 63.200 -0.005 0.000 1.085 3 S HN 0.650 nan 8.310 nan 0.000 0.480 4 T N 4.138 118.688 114.554 -0.006 0.000 2.822 4 T HA 0.188 4.538 4.350 0.000 0.000 0.288 4 T C -2.163 172.531 174.700 -0.010 0.000 0.991 4 T CA -0.332 61.764 62.100 -0.007 0.000 1.176 4 T CB -0.804 68.060 68.868 -0.006 0.000 0.951 4 T HN 0.533 nan 8.240 nan 0.000 0.526 5 P HA 0.084 nan 4.420 nan 0.000 0.262 5 P C 0.696 177.985 177.300 -0.019 0.000 1.199 5 P CA -0.125 62.964 63.100 -0.018 0.000 0.763 5 P CB 0.666 32.351 31.700 -0.024 0.000 0.790 6 S N 2.192 117.881 115.700 -0.018 0.000 2.527 6 S HA -0.113 4.357 4.470 0.000 0.000 0.222 6 S C 1.196 175.783 174.600 -0.021 0.000 0.985 6 S CA 0.374 58.564 58.200 -0.017 0.000 0.921 6 S CB -0.749 62.443 63.200 -0.014 0.000 0.772 6 S HN 0.477 nan 8.310 nan 0.000 0.529 7 N N 1.268 119.951 118.700 -0.028 0.000 2.463 7 N HA 0.109 4.849 4.740 0.000 0.000 0.181 7 N C 0.743 176.229 175.510 -0.040 0.000 1.078 7 N CA 0.712 53.742 53.050 -0.034 0.000 0.902 7 N CB -1.527 36.936 38.487 -0.040 0.000 0.970 7 N HN 0.623 nan 8.380 nan 0.000 0.451 8 Q N 1.563 121.340 119.800 -0.038 0.000 3.649 8 Q HA -0.248 4.093 4.340 0.000 0.000 0.376 8 Q C 0.155 176.134 176.000 -0.036 0.000 1.200 8 Q CA 1.087 56.869 55.803 -0.037 0.000 1.043 8 Q CB -1.688 27.035 28.738 -0.025 0.000 1.248 8 Q HN 0.730 nan 8.270 nan 0.000 0.553 9 N N 1.471 120.145 118.700 -0.042 0.000 3.193 9 N HA 0.259 4.999 4.740 0.000 0.000 0.312 9 N C 0.440 175.935 175.510 -0.026 0.000 1.261 9 N CA 0.425 53.453 53.050 -0.036 0.000 1.208 9 N CB -0.723 37.736 38.487 -0.045 0.000 1.471 9 N HN 0.997 nan 8.380 nan 0.000 0.548 10 I N 1.862 122.419 120.570 -0.021 0.000 2.828 10 I HA -0.001 4.169 4.170 0.000 0.000 0.292 10 I C 0.424 176.531 176.117 -0.016 0.000 1.206 10 I CA 0.468 61.758 61.300 -0.016 0.000 1.420 10 I CB -0.420 37.571 38.000 -0.014 0.000 1.368 10 I HN 0.472 nan 8.210 nan 0.000 0.556 11 I N 8.203 128.764 120.570 -0.015 0.000 2.330 11 I HA 0.584 4.754 4.170 0.000 0.000 0.289 11 I C -1.955 174.152 176.117 -0.018 0.000 1.001 11 I CA -2.075 59.215 61.300 -0.017 0.000 1.193 11 I CB 1.537 39.527 38.000 -0.017 0.000 1.345 11 I HN 0.654 nan 8.210 nan 0.000 0.461 12 P HA 0.122 nan 4.420 nan 0.000 0.265 12 P C 0.878 178.166 177.300 -0.021 0.000 1.187 12 P CA -0.013 63.076 63.100 -0.018 0.000 0.766 12 P CB 0.581 32.271 31.700 -0.018 0.000 0.820 13 I N 1.609 122.168 120.570 -0.017 0.000 2.248 13 I HA -0.304 3.866 4.170 0.000 0.000 0.248 13 I C 1.738 177.841 176.117 -0.025 0.000 1.107 13 I CA 1.487 62.776 61.300 -0.018 0.000 1.373 13 I CB -0.692 37.300 38.000 -0.012 0.000 1.055 13 I HN 0.322 nan 8.210 nan 0.000 0.418 14 I N 0.532 121.088 120.570 -0.023 0.000 2.286 14 I HA -0.262 3.908 4.170 0.000 0.000 0.248 14 I C 2.499 178.593 176.117 -0.038 0.000 1.115 14 I CA 1.640 62.924 61.300 -0.027 0.000 1.392 14 I CB -0.647 37.340 38.000 -0.022 0.000 1.065 14 I HN 0.130 nan 8.210 nan 0.000 0.418 15 K N 0.843 121.219 120.400 -0.039 0.000 2.116 15 K HA -0.157 4.163 4.320 0.000 0.000 0.203 15 K C 2.246 178.801 176.600 -0.075 0.000 1.052 15 K CA 0.917 57.174 56.287 -0.051 0.000 0.952 15 K CB 0.003 32.478 32.500 -0.042 0.000 0.729 15 K HN 0.189 nan 8.250 nan 0.000 0.446 16 K N 1.231 121.591 120.400 -0.067 0.000 2.063 16 K HA -0.197 4.123 4.320 0.000 0.000 0.208 16 K C 1.625 178.157 176.600 -0.113 0.000 1.048 16 K CA 1.726 57.961 56.287 -0.087 0.000 0.928 16 K CB 0.062 32.531 32.500 -0.051 0.000 0.713 16 K HN 0.173 nan 8.250 nan 0.000 0.442 17 E N 0.031 120.184 120.200 -0.078 0.000 2.110 17 E HA -0.139 4.211 4.350 0.000 0.000 0.193 17 E C 2.010 178.549 176.600 -0.102 0.000 0.988 17 E CA 1.441 57.797 56.400 -0.073 0.000 0.804 17 E CB 0.059 29.734 29.700 -0.041 0.000 0.745 17 E HN 0.279 nan 8.360 nan 0.000 0.458 18 S N 0.974 116.613 115.700 -0.102 0.000 2.365 18 S HA -0.194 4.276 4.470 0.000 0.000 0.225 18 S C 2.058 176.549 174.600 -0.182 0.000 1.039 18 S CA 1.124 59.258 58.200 -0.110 0.000 1.033 18 S CB -0.271 62.875 63.200 -0.090 0.000 0.887 18 S HN 0.210 nan 8.310 nan 0.000 0.447 19 I N 1.119 121.532 120.570 -0.262 0.000 2.252 19 I HA -0.114 4.057 4.170 0.000 0.000 0.245 19 I C 2.199 177.859 176.117 -0.762 0.000 1.102 19 I CA 0.793 61.806 61.300 -0.478 0.000 1.385 19 I CB -0.469 37.236 38.000 -0.493 0.000 1.064 19 I HN 0.130 nan 8.210 nan 0.000 0.414 20 V N 0.124 119.717 119.914 -0.535 0.000 2.407 20 V HA -0.252 3.868 4.120 0.000 0.000 0.248 20 V C 2.521 178.481 176.094 -0.224 0.000 1.055 20 V CA 2.033 64.098 62.300 -0.392 0.000 1.049 20 V CB -0.571 31.193 31.823 -0.098 0.000 0.662 20 V HN 0.374 nan 8.190 nan 0.000 0.455 21 S N 0.093 115.699 115.700 -0.156 0.000 2.383 21 S HA -0.136 4.334 4.470 0.000 0.000 0.229 21 S C 1.875 176.424 174.600 -0.084 0.000 1.030 21 S CA 1.512 59.662 58.200 -0.083 0.000 1.002 21 S CB -0.324 62.839 63.200 -0.060 0.000 0.829 21 S HN 0.477 nan 8.310 nan 0.000 0.467 22 L N -0.045 121.106 121.223 -0.121 0.000 2.044 22 L HA -0.046 4.294 4.340 0.000 0.000 0.205 22 L C 2.208 179.101 176.870 0.037 0.000 1.075 22 L CA 0.957 55.773 54.840 -0.040 0.000 0.747 22 L CB -0.597 41.444 42.059 -0.031 0.000 0.903 22 L HN 0.225 nan 8.230 nan 0.000 0.435 23 F N 0.680 120.453 119.950 -0.295 0.000 2.115 23 F HA -0.281 4.246 4.527 0.000 0.000 0.300 23 F C 2.691 178.111 175.800 -0.633 0.000 1.092 23 F CA 1.391 59.069 58.000 -0.536 0.000 1.245 23 F CB -0.942 37.536 39.000 -0.869 0.000 0.995 23 F HN 0.249 nan 8.300 nan 0.000 0.481 24 E N 0.398 120.422 120.200 -0.293 0.000 2.209 24 E HA -0.194 4.156 4.350 0.000 0.000 0.196 24 E C 1.372 177.979 176.600 0.011 0.000 0.993 24 E CA 0.895 57.261 56.400 -0.058 0.000 0.819 24 E CB 0.081 29.828 29.700 0.079 0.000 0.745 24 E HN 0.250 nan 8.360 nan 0.000 0.477 25 K N -0.734 119.658 120.400 -0.012 0.000 2.387 25 K HA 0.098 4.418 4.320 0.000 0.000 0.198 25 K C 0.876 177.476 176.600 -0.000 0.000 1.022 25 K CA 0.623 56.914 56.287 0.006 0.000 1.128 25 K CB 0.818 33.321 32.500 0.005 0.000 0.853 25 K HN 0.233 nan 8.250 nan 0.000 0.523 26 G N 2.120 110.907 108.800 -0.021 0.000 2.147 26 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 26 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 26 G C -0.014 174.867 174.900 -0.033 0.000 1.005 26 G CA 0.444 45.524 45.100 -0.034 0.000 0.713 26 G HN 0.408 nan 8.290 nan 0.000 0.515 27 I N -1.139 119.429 120.570 -0.002 0.000 2.969 27 I HA 0.781 4.951 4.170 0.000 0.000 0.307 27 I C 0.040 176.217 176.117 0.100 0.000 1.149 27 I CA -1.604 59.709 61.300 0.021 0.000 1.008 27 I CB 1.393 39.404 38.000 0.018 0.000 1.232 27 I HN 0.110 nan 8.210 nan 0.000 0.435 28 R N 3.153 123.709 120.500 0.092 0.000 2.923 28 R HA 0.420 4.760 4.340 0.000 0.000 0.252 28 R C 0.373 176.728 176.300 0.092 0.000 1.130 28 R CA -0.731 55.474 56.100 0.175 0.000 1.043 28 R CB 1.075 31.465 30.300 0.150 0.000 1.205 28 R HN 0.621 nan 8.270 nan 0.000 0.495 29 Q N 0.931 120.780 119.800 0.082 0.000 2.062 29 Q HA -0.232 4.108 4.340 0.000 0.000 0.209 29 Q C 0.986 177.003 176.000 0.028 0.000 0.996 29 Q CA 2.278 58.100 55.803 0.032 0.000 0.859 29 Q CB -0.148 28.602 28.738 0.019 0.000 0.920 29 Q HN 0.612 nan 8.270 nan 0.000 0.415 30 D N -1.537 118.883 120.400 0.034 0.000 2.352 30 D HA 0.033 4.673 4.640 0.000 0.000 0.232 30 D C 1.019 177.332 176.300 0.022 0.000 1.055 30 D CA 0.870 54.885 54.000 0.025 0.000 0.891 30 D CB 0.104 40.919 40.800 0.025 0.000 0.897 30 D HN 0.407 nan 8.370 nan 0.000 0.529 31 G N 0.769 109.583 108.800 0.024 0.000 2.195 31 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 31 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 31 G C 0.403 175.311 174.900 0.012 0.000 0.984 31 G CA 0.096 45.207 45.100 0.017 0.000 0.633 31 G HN 0.732 nan 8.290 nan 0.000 0.525 32 R N 0.484 120.991 120.500 0.011 0.000 2.577 32 R HA 0.695 5.035 4.340 0.000 0.000 0.269 32 R C 0.265 176.554 176.300 -0.018 0.000 1.084 32 R CA -0.470 55.629 56.100 -0.001 0.000 1.163 32 R CB 0.963 31.262 30.300 -0.002 0.000 1.100 32 R HN 0.176 nan 8.270 nan 0.000 0.547 33 K N 0.545 120.929 120.400 -0.028 0.000 2.138 33 K HA 0.096 4.416 4.320 0.000 0.000 0.251 33 K C 1.312 177.857 176.600 -0.092 0.000 1.015 33 K CA -0.350 55.908 56.287 -0.049 0.000 0.917 33 K CB 0.556 33.036 32.500 -0.033 0.000 1.021 33 K HN 0.498 nan 8.250 nan 0.000 0.485 34 L N 0.814 121.957 121.223 -0.132 0.000 2.265 34 L HA -0.163 4.177 4.340 0.000 0.000 0.215 34 L C 1.895 178.680 176.870 -0.142 0.000 1.117 34 L CA 1.432 56.149 54.840 -0.205 0.000 0.782 34 L CB -0.730 41.195 42.059 -0.223 0.000 0.914 34 L HN 0.823 nan 8.230 nan 0.000 0.441 35 T N -5.845 108.658 114.554 -0.084 0.000 3.069 35 T HA 0.130 4.480 4.350 0.000 0.000 0.252 35 T C 0.403 175.090 174.700 -0.022 0.000 1.053 35 T CA -0.521 61.549 62.100 -0.051 0.000 0.964 35 T CB -0.042 68.809 68.868 -0.028 0.000 1.005 35 T HN -0.041 nan 8.240 nan 0.000 0.532 36 D N 1.337 121.716 120.400 -0.034 0.000 2.302 36 D HA 0.326 4.966 4.640 0.000 0.000 0.248 36 D C -0.644 175.648 176.300 -0.014 0.000 1.094 36 D CA -0.352 53.655 54.000 0.012 0.000 0.897 36 D CB 0.584 41.388 40.800 0.006 0.000 1.200 36 D HN 0.253 nan 8.370 nan 0.000 0.429 37 Y N 1.047 121.345 120.300 -0.004 0.000 2.301 37 Y HA 0.179 4.729 4.550 0.000 0.000 0.328 37 Y C 1.512 177.415 175.900 0.005 0.000 1.242 37 Y CA -0.028 58.074 58.100 0.003 0.000 1.323 37 Y CB 0.814 39.278 38.460 0.007 0.000 1.266 37 Y HN 0.101 nan 8.280 nan 0.000 0.527 38 R N 2.567 123.147 120.500 0.134 0.000 2.726 38 R HA 0.183 4.523 4.340 0.000 0.000 0.272 38 R C -2.345 174.033 176.300 0.130 0.000 1.097 38 R CA -1.518 54.642 56.100 0.100 0.000 1.198 38 R CB -0.371 29.965 30.300 0.061 0.000 1.114 38 R HN 0.396 nan 8.270 nan 0.000 0.550 39 P HA -0.010 nan 4.420 nan 0.000 0.268 39 P C -1.199 176.140 177.300 0.066 0.000 1.204 39 P CA -0.037 63.106 63.100 0.071 0.000 0.768 39 P CB 0.463 32.193 31.700 0.050 0.000 0.842 40 L N 2.926 124.188 121.223 0.065 0.000 2.325 40 L HA 0.510 4.850 4.340 0.000 0.000 0.281 40 L C -0.532 176.333 176.870 -0.009 0.000 1.004 40 L CA 0.024 54.875 54.840 0.019 0.000 0.823 40 L CB 1.406 43.470 42.059 0.007 0.000 1.236 40 L HN 0.175 nan 8.230 nan 0.000 0.415 41 S N 5.747 121.396 115.700 -0.085 0.000 2.501 41 S HA 0.759 5.230 4.470 0.000 0.000 0.301 41 S C -0.572 173.850 174.600 -0.296 0.000 1.096 41 S CA -0.421 57.706 58.200 -0.123 0.000 1.063 41 S CB 1.153 64.326 63.200 -0.045 0.000 1.042 41 S HN 0.525 nan 8.310 nan 0.000 0.494 42 I N 2.277 122.594 120.570 -0.422 0.000 2.478 42 I HA 0.311 4.481 4.170 0.000 0.000 0.287 42 I C -0.660 175.408 176.117 -0.082 0.000 1.042 42 I CA -0.435 60.681 61.300 -0.307 0.000 1.067 42 I CB 2.332 40.058 38.000 -0.457 0.000 1.233 42 I HN 0.422 nan 8.210 nan 0.000 0.431 43 T N 6.899 121.431 114.554 -0.036 0.000 2.788 43 T HA 0.524 4.874 4.350 0.000 0.000 0.296 43 T C 0.020 174.766 174.700 0.076 0.000 1.009 43 T CA -0.445 61.683 62.100 0.047 0.000 0.949 43 T CB 0.663 69.579 68.868 0.080 0.000 0.946 43 T HN 0.260 nan 8.240 nan 0.000 0.453 44 L N 2.400 123.671 121.223 0.081 0.000 2.439 44 L HA 0.329 4.669 4.340 0.000 0.000 0.261 44 L C 1.020 177.948 176.870 0.098 0.000 1.153 44 L CA -0.326 54.563 54.840 0.081 0.000 0.808 44 L CB 0.176 42.275 42.059 0.066 0.000 1.126 44 L HN 0.683 nan 8.230 nan 0.000 0.460 45 D N -0.299 120.154 120.400 0.087 0.000 2.772 45 D HA -0.305 4.335 4.640 0.000 0.000 0.233 45 D C 0.491 176.836 176.300 0.076 0.000 1.143 45 D CA 0.825 54.865 54.000 0.067 0.000 0.700 45 D CB -0.862 39.961 40.800 0.039 0.000 1.076 45 D HN 0.570 nan 8.370 nan 0.000 0.430 46 Y N 0.124 120.427 120.300 0.005 0.000 2.220 46 Y HA 0.256 4.806 4.550 0.000 0.000 0.291 46 Y C 1.356 177.253 175.900 -0.005 0.000 1.129 46 Y CA 1.423 59.524 58.100 0.001 0.000 1.161 46 Y CB 0.126 38.585 38.460 -0.001 0.000 0.997 46 Y HN 0.230 nan 8.280 nan 0.000 0.522 47 A N 1.491 124.354 122.820 0.071 0.000 2.366 47 A HA 0.262 4.582 4.320 0.000 0.000 0.322 47 A C 0.963 178.529 177.584 -0.030 0.000 1.397 47 A CA -0.635 51.399 52.037 -0.006 0.000 0.984 47 A CB 0.143 19.178 19.000 0.059 0.000 1.149 47 A HN 0.271 nan 8.150 nan 0.000 0.540 48 K N 1.803 122.157 120.400 -0.077 0.000 2.147 48 K HA -0.100 4.220 4.320 0.000 0.000 0.205 48 K C 1.049 177.640 176.600 -0.015 0.000 1.049 48 K CA 1.462 57.721 56.287 -0.047 0.000 0.936 48 K CB 0.011 32.471 32.500 -0.066 0.000 0.722 48 K HN 0.676 nan 8.250 nan 0.000 0.446 49 K N 0.417 120.804 120.400 -0.022 0.000 2.444 49 K HA 0.144 4.464 4.320 0.000 0.000 0.193 49 K C 0.382 176.987 176.600 0.009 0.000 1.024 49 K CA -0.196 56.085 56.287 -0.010 0.000 1.077 49 K CB 0.464 32.948 32.500 -0.027 0.000 0.833 49 K HN 0.052 nan 8.250 nan 0.000 0.517 50 A N 1.028 123.858 122.820 0.017 0.000 2.351 50 A HA 0.061 4.381 4.320 0.000 0.000 0.257 50 A C 0.234 177.858 177.584 0.066 0.000 1.087 50 A CA -0.374 51.685 52.037 0.038 0.000 0.798 50 A CB 0.358 19.380 19.000 0.036 0.000 1.033 50 A HN 0.083 nan 8.150 nan 0.000 0.488 51 D N 0.452 120.902 120.400 0.083 0.000 2.149 51 D HA 0.167 4.807 4.640 0.000 0.000 0.201 51 D C 0.898 177.211 176.300 0.022 0.000 0.972 51 D CA 2.007 56.065 54.000 0.095 0.000 0.835 51 D CB 0.039 40.890 40.800 0.085 0.000 0.966 51 D HN 0.726 nan 8.370 nan 0.000 0.476 52 G N -1.080 107.734 108.800 0.022 0.000 2.733 52 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 52 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 52 G C -1.195 173.731 174.900 0.043 0.000 1.422 52 G CA -0.384 44.727 45.100 0.019 0.000 0.942 52 G HN 0.106 nan 8.290 nan 0.000 0.510 53 S N -1.077 114.656 115.700 0.056 0.000 2.596 53 S HA 0.923 5.393 4.470 0.000 0.000 0.270 53 S C -0.784 173.864 174.600 0.080 0.000 1.155 53 S CA -0.322 57.922 58.200 0.073 0.000 0.827 53 S CB 1.840 65.094 63.200 0.091 0.000 1.130 53 S HN 2.362 nan 8.310 nan 0.000 0.467 54 A N 0.742 123.606 122.820 0.073 0.000 2.465 54 A HA 0.711 5.031 4.320 0.000 0.000 0.292 54 A C -1.588 175.996 177.584 0.000 0.000 1.041 54 A CA -0.573 51.491 52.037 0.044 0.000 0.718 54 A CB 1.377 20.393 19.000 0.026 0.000 1.266 54 A HN 1.284 nan 8.150 nan 0.000 0.403 55 L N 3.496 124.687 121.223 -0.054 0.000 2.262 55 L HA 0.661 5.001 4.340 0.000 0.000 0.288 55 L C -0.984 175.799 176.870 -0.145 0.000 1.035 55 L CA -0.173 54.559 54.840 -0.180 0.000 0.820 55 L CB 1.250 43.034 42.059 -0.458 0.000 1.204 55 L HN 0.431 nan 8.230 nan 0.000 0.424 56 V N 5.638 125.480 119.914 -0.119 0.000 2.398 56 V HA 0.427 4.547 4.120 0.000 0.000 0.286 56 V C -0.070 175.965 176.094 -0.099 0.000 1.026 56 V CA -0.715 61.517 62.300 -0.113 0.000 0.868 56 V CB 1.473 33.244 31.823 -0.087 0.000 0.982 56 V HN 0.637 nan 8.190 nan 0.000 0.443 57 K N 4.746 125.089 120.400 -0.095 0.000 2.367 57 K HA 0.547 4.867 4.320 0.000 0.000 0.263 57 K C -1.145 175.433 176.600 -0.036 0.000 1.000 57 K CA -0.669 55.582 56.287 -0.060 0.000 0.891 57 K CB 1.678 34.148 32.500 -0.051 0.000 1.117 57 K HN 0.416 nan 8.250 nan 0.000 0.443 58 L N 3.650 124.864 121.223 -0.014 0.000 2.337 58 L HA 0.384 4.724 4.340 0.000 0.000 0.269 58 L C 0.548 177.435 176.870 0.029 0.000 1.018 58 L CA 0.691 55.547 54.840 0.027 0.000 0.876 58 L CB 0.522 42.614 42.059 0.055 0.000 1.236 58 L HN 0.895 nan 8.230 nan 0.000 0.436 59 G N 3.500 112.320 108.800 0.034 0.000 2.596 59 G HA2 -0.430 3.530 3.960 0.000 0.000 0.304 59 G HA3 -0.430 3.530 3.960 0.000 0.000 0.304 59 G C 0.681 175.590 174.900 0.015 0.000 1.189 59 G CA 0.734 45.850 45.100 0.026 0.000 0.986 59 G HN 1.118 nan 8.290 nan 0.000 0.548 60 T N -1.920 112.644 114.554 0.016 0.000 3.069 60 T HA 0.459 4.809 4.350 0.000 0.000 0.252 60 T C 0.876 175.581 174.700 0.008 0.000 1.053 60 T CA 1.276 63.385 62.100 0.016 0.000 0.964 60 T CB 0.188 69.072 68.868 0.027 0.000 1.005 60 T HN 0.708 nan 8.240 nan 0.000 0.532 61 T N 3.688 118.238 114.554 -0.007 0.000 2.794 61 T HA 0.507 4.857 4.350 0.000 0.000 0.296 61 T C -0.250 174.424 174.700 -0.044 0.000 0.949 61 T CA -0.067 62.010 62.100 -0.039 0.000 1.101 61 T CB 0.432 69.256 68.868 -0.073 0.000 0.905 61 T HN 0.327 nan 8.240 nan 0.000 0.516 62 M N 3.601 123.173 119.600 -0.047 0.000 2.321 62 M HA 0.535 5.015 4.480 0.000 0.000 0.315 62 M C -1.118 175.151 176.300 -0.052 0.000 1.052 62 M CA -0.931 54.337 55.300 -0.054 0.000 0.936 62 M CB 2.182 34.750 32.600 -0.053 0.000 1.639 62 M HN 0.240 nan 8.290 nan 0.000 0.433 63 V N 4.007 123.888 119.914 -0.056 0.000 2.638 63 V HA 0.510 4.630 4.120 0.000 0.000 0.306 63 V C -1.161 174.915 176.094 -0.030 0.000 1.052 63 V CA -0.796 61.487 62.300 -0.028 0.000 0.885 63 V CB 2.368 34.174 31.823 -0.029 0.000 0.999 63 V HN 0.699 nan 8.190 nan 0.000 0.424 64 L N 4.728 125.961 121.223 0.016 0.000 2.298 64 L HA 0.925 5.265 4.340 0.000 0.000 0.284 64 L C 0.091 177.010 176.870 0.081 0.000 1.013 64 L CA -0.123 54.726 54.840 0.016 0.000 0.824 64 L CB 1.090 43.150 42.059 0.002 0.000 1.221 64 L HN 0.790 nan 8.230 nan 0.000 0.418 65 A N 3.426 126.285 122.820 0.066 0.000 2.324 65 A HA 0.937 5.257 4.320 0.000 0.000 0.330 65 A C -0.116 177.515 177.584 0.079 0.000 1.165 65 A CA 0.044 52.135 52.037 0.089 0.000 0.813 65 A CB 1.225 20.269 19.000 0.075 0.000 1.197 65 A HN 0.944 nan 8.150 nan 0.000 0.484 66 G N 0.287 109.139 108.800 0.086 0.000 2.682 66 G HA2 0.615 4.575 3.960 0.000 0.000 0.300 66 G HA3 0.615 4.575 3.960 0.000 0.000 0.300 66 G C -0.476 174.476 174.900 0.087 0.000 1.391 66 G CA 0.092 45.234 45.100 0.070 0.000 0.990 66 G HN 1.160 nan 8.290 nan 0.000 0.501 67 T N -1.387 113.213 114.554 0.077 0.000 2.945 67 T HA 0.802 5.152 4.350 0.000 0.000 0.286 67 T C -0.539 174.226 174.700 0.108 0.000 1.025 67 T CA -0.847 61.310 62.100 0.096 0.000 1.039 67 T CB 2.366 71.265 68.868 0.052 0.000 1.068 67 T HN 0.435 nan 8.240 nan 0.000 0.497 68 K N 1.155 121.657 120.400 0.170 0.000 2.581 68 K HA 0.607 4.927 4.320 0.000 0.000 0.249 68 K C -1.838 174.938 176.600 0.292 0.000 0.966 68 K CA -0.514 55.884 56.287 0.184 0.000 0.811 68 K CB 1.351 33.931 32.500 0.132 0.000 1.223 68 K HN 0.516 nan 8.250 nan 0.000 0.438 69 L N 2.665 124.025 121.223 0.227 0.000 2.309 69 L HA 0.540 4.880 4.340 0.000 0.000 0.282 69 L C -0.391 176.757 176.870 0.464 0.000 1.036 69 L CA 0.056 55.061 54.840 0.276 0.000 0.806 69 L CB 1.586 43.611 42.059 -0.058 0.000 1.220 69 L HN 0.622 nan 8.230 nan 0.000 0.429 70 E N 2.712 123.255 120.200 0.570 0.000 2.367 70 E HA 0.517 4.867 4.350 0.000 0.000 0.273 70 E C -1.226 175.567 176.600 0.323 0.000 0.903 70 E CA -0.749 55.926 56.400 0.458 0.000 0.764 70 E CB 2.627 32.583 29.700 0.427 0.000 1.252 70 E HN 0.364 nan 8.360 nan 0.000 0.446 71 I N 2.261 122.877 120.570 0.076 0.000 2.325 71 I HA 0.256 4.426 4.170 0.000 0.000 0.291 71 I C -0.427 175.651 176.117 -0.065 0.000 1.019 71 I CA -0.100 61.102 61.300 -0.165 0.000 1.302 71 I CB 0.651 38.459 38.000 -0.319 0.000 1.401 71 I HN 0.275 nan 8.210 nan 0.000 0.485 72 D N 4.779 125.125 120.400 -0.090 0.000 2.547 72 D HA 0.346 4.986 4.640 0.000 0.000 0.231 72 D C -0.047 176.189 176.300 -0.107 0.000 1.099 72 D CA -0.500 53.463 54.000 -0.061 0.000 0.901 72 D CB 1.856 42.629 40.800 -0.045 0.000 1.478 72 D HN 0.411 nan 8.370 nan 0.000 0.471 73 K N 1.278 121.634 120.400 -0.073 0.000 2.382 73 K HA 0.400 4.720 4.320 0.000 0.000 0.275 73 K C -2.362 174.162 176.600 -0.127 0.000 1.009 73 K CA -0.901 55.340 56.287 -0.076 0.000 0.970 73 K CB -0.725 31.758 32.500 -0.029 0.000 0.934 73 K HN 0.236 nan 8.250 nan 0.000 0.479 74 P HA 0.214 nan 4.420 nan 0.000 0.276 74 P C -0.789 176.432 177.300 -0.132 0.000 1.261 74 P CA -0.570 62.390 63.100 -0.233 0.000 0.800 74 P CB 0.107 31.718 31.700 -0.149 0.000 1.066 75 Y N -1.213 119.074 120.300 -0.022 0.000 2.425 75 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 75 Y C 2.363 178.254 175.900 -0.015 0.000 1.157 75 Y CA 0.100 58.190 58.100 -0.017 0.000 1.372 75 Y CB -1.272 37.177 38.460 -0.019 0.000 1.253 75 Y HN 0.546 nan 8.280 nan 0.000 0.536 76 E N 1.861 122.155 120.200 0.157 0.000 2.147 76 E HA -0.299 4.051 4.350 0.000 0.000 0.199 76 E C 1.798 178.438 176.600 0.067 0.000 1.005 76 E CA 2.074 58.521 56.400 0.078 0.000 0.810 76 E CB -1.415 28.317 29.700 0.053 0.000 0.736 76 E HN 0.870 nan 8.360 nan 0.000 0.460 77 D N 0.222 120.674 120.400 0.087 0.000 2.104 77 D HA -0.058 4.582 4.640 0.000 0.000 0.194 77 D C 1.846 178.183 176.300 0.061 0.000 0.994 77 D CA 2.068 56.107 54.000 0.064 0.000 0.830 77 D CB -0.596 40.240 40.800 0.060 0.000 0.959 77 D HN 0.814 nan 8.370 nan 0.000 0.452 78 T N -2.557 112.048 114.554 0.085 0.000 3.241 78 T HA 0.526 4.876 4.350 0.000 0.000 0.387 78 T C -2.581 172.126 174.700 0.011 0.000 1.451 78 T CA -1.149 60.980 62.100 0.048 0.000 1.363 78 T CB 1.707 70.614 68.868 0.065 0.000 1.074 78 T HN 0.029 nan 8.240 nan 0.000 0.598 79 P HA 0.160 nan 4.420 nan 0.000 0.236 79 P C 0.426 177.708 177.300 -0.031 0.000 1.177 79 P CA 0.275 63.364 63.100 -0.018 0.000 0.773 79 P CB 0.159 31.853 31.700 -0.009 0.000 0.878 80 N N -0.021 118.666 118.700 -0.023 0.000 2.389 80 N HA 0.156 4.896 4.740 0.000 0.000 0.260 80 N C -0.259 175.235 175.510 -0.026 0.000 1.191 80 N CA 0.112 53.148 53.050 -0.024 0.000 0.885 80 N CB 0.429 38.908 38.487 -0.014 0.000 1.162 80 N HN 0.256 nan 8.380 nan 0.000 0.512 81 Q N -0.567 119.209 119.800 -0.041 0.000 2.289 81 Q HA 0.462 4.802 4.340 0.000 0.000 0.270 81 Q C 0.060 176.011 176.000 -0.082 0.000 1.038 81 Q CA -0.735 55.041 55.803 -0.045 0.000 0.812 81 Q CB 2.531 31.251 28.738 -0.030 0.000 1.300 81 Q HN 0.240 nan 8.270 nan 0.000 0.427 82 G N 1.777 110.542 108.800 -0.058 0.000 2.588 82 G HA2 0.267 4.227 3.960 0.000 0.000 0.278 82 G HA3 0.267 4.227 3.960 0.000 0.000 0.278 82 G C -0.232 174.601 174.900 -0.111 0.000 1.307 82 G CA -0.284 44.776 45.100 -0.067 0.000 1.016 82 G HN 0.534 nan 8.290 nan 0.000 0.503 83 N N -1.015 117.607 118.700 -0.130 0.000 2.272 83 N HA 0.464 5.204 4.740 0.000 0.000 0.305 83 N C -1.507 173.914 175.510 -0.148 0.000 1.103 83 N CA -0.524 52.427 53.050 -0.165 0.000 0.791 83 N CB 2.507 40.831 38.487 -0.272 0.000 1.356 83 N HN 0.322 nan 8.380 nan 0.000 0.486 84 L N 1.821 122.970 121.223 -0.124 0.000 2.356 84 L HA 0.629 4.969 4.340 0.000 0.000 0.277 84 L C -1.327 175.458 176.870 -0.142 0.000 0.996 84 L CA -0.392 54.375 54.840 -0.121 0.000 0.822 84 L CB 0.925 42.947 42.059 -0.063 0.000 1.256 84 L HN 0.491 nan 8.230 nan 0.000 0.413 85 I N 6.040 126.490 120.570 -0.199 0.000 2.411 85 I HA 0.410 4.580 4.170 0.000 0.000 0.284 85 I C -0.843 175.278 176.117 0.007 0.000 1.012 85 I CA -0.814 60.391 61.300 -0.159 0.000 1.119 85 I CB 1.895 39.636 38.000 -0.432 0.000 1.261 85 I HN 0.246 nan 8.210 nan 0.000 0.448 86 V N 5.309 125.246 119.914 0.039 0.000 2.427 86 V HA 0.413 4.533 4.120 0.000 0.000 0.286 86 V C -0.297 175.858 176.094 0.101 0.000 1.034 86 V CA -0.558 61.788 62.300 0.076 0.000 0.893 86 V CB 1.636 33.488 31.823 0.048 0.000 0.982 86 V HN 0.717 nan 8.190 nan 0.000 0.452 87 N N 3.103 121.881 118.700 0.131 0.000 2.295 87 N HA 0.667 5.407 4.740 0.000 0.000 0.293 87 N C -1.456 174.099 175.510 0.074 0.000 1.040 87 N CA -0.334 52.785 53.050 0.114 0.000 0.840 87 N CB 2.178 40.765 38.487 0.166 0.000 1.468 87 N HN 0.389 nan 8.380 nan 0.000 0.478 88 V N 2.383 122.305 119.914 0.014 0.000 2.604 88 V HA 0.500 4.620 4.120 0.000 0.000 0.305 88 V C -0.651 175.363 176.094 -0.134 0.000 1.043 88 V CA -0.677 61.598 62.300 -0.041 0.000 0.888 88 V CB 1.733 33.545 31.823 -0.018 0.000 0.995 88 V HN 0.638 nan 8.190 nan 0.000 0.429 89 E N 4.778 124.804 120.200 -0.290 0.000 2.224 89 E HA 0.518 4.868 4.350 0.000 0.000 0.265 89 E C -1.472 174.980 176.600 -0.247 0.000 0.878 89 E CA -0.680 55.498 56.400 -0.370 0.000 0.759 89 E CB 2.810 32.051 29.700 -0.765 0.000 1.164 89 E HN 0.488 nan 8.360 nan 0.000 0.414 90 L N 4.317 125.476 121.223 -0.106 0.000 2.257 90 L HA 0.319 4.659 4.340 0.000 0.000 0.290 90 L C 1.046 177.918 176.870 0.002 0.000 1.044 90 L CA -0.223 54.617 54.840 -0.000 0.000 0.810 90 L CB 0.654 42.767 42.059 0.090 0.000 1.193 90 L HN 0.511 nan 8.230 nan 0.000 0.425 91 L N 1.849 123.091 121.223 0.032 0.000 2.316 91 L HA 0.197 4.537 4.340 0.000 0.000 0.207 91 L C -0.751 176.151 176.870 0.053 0.000 1.070 91 L CA -0.251 54.614 54.840 0.041 0.000 0.820 91 L CB -1.227 40.875 42.059 0.072 0.000 0.992 91 L HN 0.554 nan 8.230 nan 0.000 0.466 105 E N -1.680 118.524 120.200 0.007 0.000 1.416 105 E HA -0.098 4.252 4.350 0.000 0.000 0.227 105 E C 0.190 176.797 176.600 0.012 0.000 1.060 105 E CA 0.516 56.920 56.400 0.008 0.000 1.299 105 E CB -1.191 28.512 29.700 0.005 0.000 4.485 105 E HN 0.183 nan 8.360 nan 0.000 0.757 106 N N 1.325 120.037 118.700 0.020 0.000 2.216 106 N HA -0.016 4.724 4.740 0.000 0.000 0.183 106 N C 1.718 177.246 175.510 0.031 0.000 1.017 106 N CA 1.326 54.397 53.050 0.034 0.000 0.861 106 N CB -0.070 38.453 38.487 0.060 0.000 0.986 106 N HN 0.302 nan 8.380 nan 0.000 0.428 107 A N 1.685 124.518 122.820 0.022 0.000 1.902 107 A HA -0.061 4.259 4.320 0.000 0.000 0.217 107 A C 2.310 179.897 177.584 0.005 0.000 1.181 107 A CA 0.870 52.911 52.037 0.006 0.000 0.623 107 A CB -0.613 18.380 19.000 -0.011 0.000 0.818 107 A HN 0.144 nan 8.150 nan 0.000 0.443 108 I N -0.711 119.864 120.570 0.008 0.000 2.202 108 I HA -0.249 3.921 4.170 0.000 0.000 0.242 108 I C 2.592 178.714 176.117 0.009 0.000 1.091 108 I CA 1.715 63.021 61.300 0.010 0.000 1.368 108 I CB -0.290 37.716 38.000 0.010 0.000 1.058 108 I HN 0.535 nan 8.210 nan 0.000 0.410 109 E N 1.337 121.542 120.200 0.008 0.000 2.038 109 E HA -0.255 4.095 4.350 0.000 0.000 0.195 109 E C 2.373 178.976 176.600 0.004 0.000 1.000 109 E CA 1.537 57.939 56.400 0.005 0.000 0.803 109 E CB -0.109 29.595 29.700 0.005 0.000 0.750 109 E HN 0.422 nan 8.360 nan 0.000 0.448 110 L N 0.518 121.745 121.223 0.007 0.000 2.012 110 L HA -0.240 4.100 4.340 0.000 0.000 0.210 110 L C 2.758 179.633 176.870 0.007 0.000 1.073 110 L CA 1.369 56.212 54.840 0.004 0.000 0.748 110 L CB -0.587 41.473 42.059 0.001 0.000 0.891 110 L HN 0.237 nan 8.230 nan 0.000 0.431 111 A N 0.212 123.039 122.820 0.011 0.000 1.865 111 A HA -0.243 4.077 4.320 0.000 0.000 0.217 111 A C 2.385 179.979 177.584 0.017 0.000 1.191 111 A CA 1.920 53.968 52.037 0.019 0.000 0.623 111 A CB -0.572 18.444 19.000 0.026 0.000 0.826 111 A HN 0.362 nan 8.150 nan 0.000 0.444 112 R N -0.816 119.691 120.500 0.011 0.000 2.081 112 R HA -0.067 4.273 4.340 0.000 0.000 0.235 112 R C 2.045 178.346 176.300 0.001 0.000 1.131 112 R CA 1.397 57.501 56.100 0.006 0.000 0.960 112 R CB -0.666 29.635 30.300 0.002 0.000 0.856 112 R HN 0.400 nan 8.270 nan 0.000 0.436 113 V N 0.723 120.636 119.914 -0.002 0.000 2.295 113 V HA -0.210 3.910 4.120 0.000 0.000 0.246 113 V C 2.399 178.493 176.094 -0.000 0.000 1.049 113 V CA 1.570 63.865 62.300 -0.009 0.000 1.024 113 V CB -0.314 31.499 31.823 -0.015 0.000 0.648 113 V HN 0.112 nan 8.190 nan 0.000 0.447 114 V N 0.338 120.257 119.914 0.009 0.000 2.261 114 V HA -0.303 3.817 4.120 0.000 0.000 0.246 114 V C 2.441 178.547 176.094 0.020 0.000 1.047 114 V CA 2.407 64.718 62.300 0.018 0.000 1.015 114 V CB -0.713 31.124 31.823 0.024 0.000 0.642 114 V HN 0.689 nan 8.190 nan 0.000 0.446 115 D N 0.062 120.472 120.400 0.017 0.000 2.127 115 D HA -0.269 4.371 4.640 0.000 0.000 0.190 115 D C 2.366 178.674 176.300 0.013 0.000 1.000 115 D CA 1.981 55.990 54.000 0.015 0.000 0.839 115 D CB -0.114 40.693 40.800 0.011 0.000 0.955 115 D HN 0.304 nan 8.370 nan 0.000 0.446 116 R N -0.119 120.386 120.500 0.008 0.000 2.119 116 R HA -0.153 4.187 4.340 0.000 0.000 0.246 116 R C 2.596 178.903 176.300 0.011 0.000 1.146 116 R CA 1.883 57.986 56.100 0.005 0.000 0.962 116 R CB -0.269 30.029 30.300 -0.004 0.000 0.863 116 R HN 0.292 nan 8.270 nan 0.000 0.442 117 S N -0.205 115.503 115.700 0.013 0.000 2.461 117 S HA 0.002 4.472 4.470 0.000 0.000 0.228 117 S C 1.928 176.558 174.600 0.049 0.000 1.005 117 S CA 0.438 58.652 58.200 0.023 0.000 0.942 117 S CB -0.081 63.128 63.200 0.016 0.000 0.776 117 S HN 0.224 nan 8.310 nan 0.000 0.514 118 L N 0.475 121.724 121.223 0.043 0.000 2.127 118 L HA 0.198 4.538 4.340 0.000 0.000 0.203 118 L C 3.098 179.991 176.870 0.038 0.000 1.080 118 L CA 1.047 55.916 54.840 0.049 0.000 0.768 118 L CB -0.361 41.717 42.059 0.033 0.000 0.924 118 L HN 0.278 nan 8.230 nan 0.000 0.444 119 R N 0.208 120.723 120.500 0.025 0.000 2.055 119 R HA -0.127 4.213 4.340 0.000 0.000 0.226 119 R C 1.788 178.105 176.300 0.028 0.000 1.135 119 R CA 1.577 57.687 56.100 0.017 0.000 0.959 119 R CB 0.012 30.318 30.300 0.010 0.000 0.854 119 R HN 0.249 nan 8.270 nan 0.000 0.431 120 D N -0.105 120.314 120.400 0.032 0.000 2.224 120 D HA -0.102 4.538 4.640 0.000 0.000 0.205 120 D C 1.829 178.165 176.300 0.060 0.000 0.965 120 D CA 1.511 55.532 54.000 0.035 0.000 0.852 120 D CB -0.028 40.786 40.800 0.022 0.000 0.947 120 D HN 0.307 nan 8.370 nan 0.000 0.494 121 S N 0.277 116.030 115.700 0.088 0.000 2.489 121 S HA -0.070 4.400 4.470 0.000 0.000 0.228 121 S C 0.854 175.586 174.600 0.219 0.000 0.995 121 S CA 0.120 58.418 58.200 0.163 0.000 0.934 121 S CB -0.176 63.148 63.200 0.208 0.000 0.771 121 S HN 0.165 nan 8.310 nan 0.000 0.522 122 K N 0.220 120.684 120.400 0.107 0.000 3.117 122 K HA -0.199 4.121 4.320 0.000 0.000 0.269 122 K C 1.019 177.569 176.600 -0.083 0.000 1.098 122 K CA 0.457 56.760 56.287 0.027 0.000 0.785 122 K CB -2.229 30.291 32.500 0.033 0.000 1.242 122 K HN 0.559 nan 8.250 nan 0.000 0.491 123 A N 0.388 123.201 122.820 -0.012 0.000 1.898 123 A HA -0.034 4.286 4.320 0.000 0.000 0.216 123 A C 0.966 178.425 177.584 -0.208 0.000 1.181 123 A CA 0.950 52.907 52.037 -0.132 0.000 0.620 123 A CB 0.108 19.181 19.000 0.121 0.000 0.819 123 A HN 0.319 nan 8.150 nan 0.000 0.442 124 L N 0.599 121.748 121.223 -0.124 0.000 2.272 124 L HA 0.439 4.779 4.340 0.000 0.000 0.289 124 L C -0.947 175.855 176.870 -0.114 0.000 1.032 124 L CA -0.700 54.056 54.840 -0.139 0.000 0.810 124 L CB 1.233 43.228 42.059 -0.107 0.000 1.205 124 L HN 0.143 nan 8.230 nan 0.000 0.422 125 D N 4.712 125.037 120.400 -0.125 0.000 2.422 125 D HA 0.119 4.759 4.640 0.000 0.000 0.227 125 D C 1.089 177.353 176.300 -0.061 0.000 1.190 125 D CA 0.063 54.009 54.000 -0.089 0.000 0.905 125 D CB 0.603 41.347 40.800 -0.094 0.000 1.034 125 D HN 0.667 nan 8.370 nan 0.000 0.507 126 L N 2.542 123.737 121.223 -0.046 0.000 2.191 126 L HA -0.141 4.199 4.340 0.000 0.000 0.212 126 L C 2.426 179.283 176.870 -0.022 0.000 1.103 126 L CA 1.363 56.183 54.840 -0.033 0.000 0.769 126 L CB -0.548 41.492 42.059 -0.031 0.000 0.908 126 L HN 0.465 nan 8.230 nan 0.000 0.438 127 T N -3.460 111.081 114.554 -0.022 0.000 3.035 127 T HA -0.141 4.209 4.350 0.000 0.000 0.268 127 T C 1.542 176.237 174.700 -0.008 0.000 1.109 127 T CA 0.711 62.802 62.100 -0.015 0.000 1.119 127 T CB -0.138 68.722 68.868 -0.014 0.000 0.900 127 T HN 0.270 nan 8.240 nan 0.000 0.503 128 K N 0.383 120.778 120.400 -0.009 0.000 2.410 128 K HA 0.373 4.693 4.320 0.000 0.000 0.200 128 K C 0.869 177.494 176.600 0.041 0.000 1.023 128 K CA -0.084 56.205 56.287 0.003 0.000 1.149 128 K CB 0.125 32.613 32.500 -0.020 0.000 0.859 128 K HN 0.373 nan 8.250 nan 0.000 0.514 129 L N 1.080 122.339 121.223 0.060 0.000 2.700 129 L HA 0.142 4.482 4.340 0.000 0.000 0.234 129 L C -0.074 176.888 176.870 0.154 0.000 1.156 129 L CA -0.239 54.703 54.840 0.169 0.000 0.946 129 L CB 0.695 42.837 42.059 0.138 0.000 1.216 129 L HN -0.131 nan 8.230 nan 0.000 0.493 130 V N 0.620 120.568 119.914 0.056 0.000 2.583 130 V HA 0.124 4.244 4.120 0.000 0.000 0.287 130 V C 1.077 177.156 176.094 -0.025 0.000 1.051 130 V CA 0.178 62.470 62.300 -0.012 0.000 1.010 130 V CB 1.933 33.743 31.823 -0.022 0.000 0.988 130 V HN 0.171 nan 8.190 nan 0.000 0.478 131 I N 2.629 123.132 120.570 -0.112 0.000 3.025 131 I HA 0.260 4.430 4.170 0.000 0.000 0.236 131 I C 1.253 177.317 176.117 -0.087 0.000 1.063 131 I CA 0.796 62.019 61.300 -0.127 0.000 1.476 131 I CB -0.022 37.810 38.000 -0.279 0.000 1.331 131 I HN 0.692 nan 8.210 nan 0.000 0.457 132 E N 2.621 122.760 120.200 -0.102 0.000 2.145 132 E HA 0.460 4.810 4.350 0.000 0.000 0.270 132 E C -2.622 173.940 176.600 -0.065 0.000 0.906 132 E CA -2.319 54.039 56.400 -0.069 0.000 0.761 132 E CB 0.160 29.820 29.700 -0.066 0.000 1.116 132 E HN 0.042 nan 8.360 nan 0.000 0.408 133 P HA 0.246 nan 4.420 nan 0.000 0.265 133 P C 1.241 178.517 177.300 -0.040 0.000 1.193 133 P CA 1.789 64.864 63.100 -0.041 0.000 0.765 133 P CB 1.239 32.922 31.700 -0.028 0.000 0.823 134 G N 1.297 110.072 108.800 -0.042 0.000 2.377 134 G HA2 -0.405 3.555 3.960 0.000 0.000 0.250 134 G HA3 -0.405 3.555 3.960 0.000 0.000 0.250 134 G C 1.198 176.072 174.900 -0.042 0.000 1.039 134 G CA 0.963 46.042 45.100 -0.035 0.000 0.625 134 G HN 0.804 nan 8.290 nan 0.000 0.526 135 K N -0.576 119.791 120.400 -0.054 0.000 2.240 135 K HA 0.728 5.048 4.320 0.000 0.000 0.202 135 K C 1.273 177.823 176.600 -0.084 0.000 1.053 135 K CA 2.086 58.338 56.287 -0.059 0.000 0.973 135 K CB 0.023 32.491 32.500 -0.054 0.000 0.924 135 K HN 2.086 nan 8.250 nan 0.000 0.477 136 S N -0.447 115.186 115.700 -0.112 0.000 2.566 136 S HA 0.613 5.083 4.470 0.000 0.000 0.273 136 S C -0.567 173.910 174.600 -0.205 0.000 1.157 136 S CA -0.103 58.000 58.200 -0.161 0.000 0.938 136 S CB 0.821 63.912 63.200 -0.183 0.000 1.087 136 S HN 1.137 nan 8.310 nan 0.000 0.474 137 V N -0.869 118.909 119.914 -0.227 0.000 3.160 137 V HA 0.810 4.930 4.120 0.000 0.000 0.310 137 V C -1.305 174.650 176.094 -0.232 0.000 1.181 137 V CA -1.520 60.649 62.300 -0.219 0.000 1.047 137 V CB 0.886 32.625 31.823 -0.140 0.000 1.068 137 V HN 0.981 nan 8.190 nan 0.000 0.441 138 W N 0.405 121.664 121.300 -0.068 0.000 2.272 138 W HA 0.621 5.281 4.660 0.000 0.000 0.318 138 W C 0.308 176.766 176.519 -0.101 0.000 1.255 138 W CA -0.023 57.290 57.345 -0.053 0.000 1.200 138 W CB 1.455 30.892 29.460 -0.039 0.000 1.170 138 W HN 0.622 nan 8.180 nan 0.000 0.549 139 T N 3.137 117.809 114.554 0.196 0.000 2.767 139 T HA 0.317 4.667 4.350 0.000 0.000 0.284 139 T C -0.454 174.239 174.700 -0.011 0.000 0.973 139 T CA -0.641 61.433 62.100 -0.043 0.000 0.996 139 T CB 0.826 69.575 68.868 -0.199 0.000 0.927 139 T HN 0.060 nan 8.240 nan 0.000 0.456 140 V N 4.414 124.265 119.914 -0.105 0.000 2.334 140 V HA 0.251 4.371 4.120 0.000 0.000 0.267 140 V C -0.590 175.452 176.094 -0.086 0.000 1.040 140 V CA -1.019 61.256 62.300 -0.042 0.000 0.866 140 V CB -0.053 31.740 31.823 -0.050 0.000 1.019 140 V HN 0.837 nan 8.190 nan 0.000 0.468 141 W N 5.611 126.943 121.300 0.053 0.000 2.358 141 W HA 0.535 5.195 4.660 0.000 0.000 0.307 141 W C -0.190 176.358 176.519 0.048 0.000 1.203 141 W CA -0.472 56.907 57.345 0.057 0.000 1.279 141 W CB 0.945 30.444 29.460 0.065 0.000 1.264 141 W HN 0.374 nan 8.180 nan 0.000 0.474 142 L N 5.660 127.028 121.223 0.243 0.000 2.276 142 L HA 0.432 4.772 4.340 0.000 0.000 0.286 142 L C -0.764 176.227 176.870 0.202 0.000 1.024 142 L CA -0.294 54.651 54.840 0.174 0.000 0.826 142 L CB 0.425 42.544 42.059 0.101 0.000 1.211 142 L HN 0.294 nan 8.230 nan 0.000 0.422 143 D N 5.088 125.613 120.400 0.207 0.000 2.344 143 D HA 0.356 4.996 4.640 0.000 0.000 0.239 143 D C -0.907 175.557 176.300 0.273 0.000 1.064 143 D CA -0.165 53.987 54.000 0.253 0.000 0.829 143 D CB 2.559 43.526 40.800 0.278 0.000 1.129 143 D HN 0.243 nan 8.370 nan 0.000 0.506 144 V N 3.489 123.557 119.914 0.258 0.000 2.357 144 V HA 0.214 4.334 4.120 0.000 0.000 0.284 144 V C -0.903 175.332 176.094 0.234 0.000 1.018 144 V CA -0.708 61.718 62.300 0.210 0.000 0.841 144 V CB 0.723 32.605 31.823 0.098 0.000 0.991 144 V HN 0.387 nan 8.190 nan 0.000 0.437 145 Y N 3.342 123.655 120.300 0.022 0.000 2.334 145 Y HA 0.470 5.020 4.550 0.000 0.000 0.336 145 Y C 0.221 176.121 175.900 -0.001 0.000 0.960 145 Y CA -0.914 57.197 58.100 0.018 0.000 1.164 145 Y CB 1.921 40.396 38.460 0.026 0.000 1.155 145 Y HN 0.396 nan 8.280 nan 0.000 0.478 146 V N 6.487 126.423 119.914 0.037 0.000 2.405 146 V HA 0.058 4.178 4.120 0.000 0.000 0.264 146 V C 0.911 177.034 176.094 0.049 0.000 1.048 146 V CA 0.212 62.515 62.300 0.006 0.000 0.966 146 V CB 0.416 32.203 31.823 -0.060 0.000 1.015 146 V HN 0.833 nan 8.190 nan 0.000 0.477 147 L N 2.375 123.628 121.223 0.049 0.000 2.408 147 L HA 0.366 4.706 4.340 0.000 0.000 0.215 147 L C 0.364 177.268 176.870 0.056 0.000 1.081 147 L CA 0.629 55.508 54.840 0.064 0.000 0.840 147 L CB 0.271 42.357 42.059 0.045 0.000 1.002 147 L HN 0.557 nan 8.230 nan 0.000 0.468 148 D N -1.093 119.330 120.400 0.038 0.000 2.736 148 D HA 0.172 4.812 4.640 0.000 0.000 0.243 148 D C -1.527 174.810 176.300 0.062 0.000 1.304 148 D CA -0.435 53.599 54.000 0.057 0.000 0.934 148 D CB 1.223 42.041 40.800 0.029 0.000 1.382 148 D HN -0.094 nan 8.370 nan 0.000 0.571 149 Y N 2.239 122.543 120.300 0.008 0.000 2.595 149 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 149 Y C 1.193 177.098 175.900 0.007 0.000 1.025 149 Y CA -0.127 57.977 58.100 0.007 0.000 1.295 149 Y CB 1.066 39.528 38.460 0.004 0.000 1.147 149 Y HN 0.556 nan 8.280 nan 0.000 0.515 150 G N 2.880 111.746 108.800 0.111 0.000 3.774 150 G HA2 0.443 4.403 3.960 0.000 0.000 0.287 150 G HA3 0.443 4.403 3.960 0.000 0.000 0.287 150 G C 0.216 175.173 174.900 0.095 0.000 1.030 150 G CA 0.048 45.214 45.100 0.110 0.000 0.824 150 G HN 1.061 nan 8.290 nan 0.000 0.518 151 G N 0.500 109.375 108.800 0.125 0.000 2.719 151 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 151 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 151 G C 0.044 174.934 174.900 -0.016 0.000 1.201 151 G CA 0.034 45.191 45.100 0.095 0.000 0.768 151 G HN 1.308 nan 8.290 nan 0.000 0.629 152 N N -0.841 117.856 118.700 -0.005 0.000 2.725 152 N HA -0.184 4.556 4.740 0.000 0.000 0.251 152 N C 1.501 176.967 175.510 -0.073 0.000 1.031 152 N CA 1.702 54.737 53.050 -0.025 0.000 0.720 152 N CB -0.958 37.517 38.487 -0.020 0.000 0.930 152 N HN 1.420 nan 8.380 nan 0.000 0.543 153 V N -0.042 119.765 119.914 -0.177 0.000 2.392 153 V HA -0.254 3.866 4.120 0.000 0.000 0.249 153 V C 2.347 178.375 176.094 -0.110 0.000 1.059 153 V CA 1.920 64.071 62.300 -0.248 0.000 1.051 153 V CB -0.482 31.045 31.823 -0.493 0.000 0.658 153 V HN 0.580 nan 8.190 nan 0.000 0.455 154 L N 0.629 121.819 121.223 -0.056 0.000 1.989 154 L HA -0.216 4.124 4.340 0.000 0.000 0.211 154 L C 2.091 178.970 176.870 0.016 0.000 1.071 154 L CA 2.317 57.149 54.840 -0.014 0.000 0.749 154 L CB -0.977 41.083 42.059 0.001 0.000 0.890 154 L HN 0.332 nan 8.230 nan 0.000 0.431 155 D N -0.082 120.346 120.400 0.047 0.000 2.144 155 D HA -0.153 4.487 4.640 0.000 0.000 0.199 155 D C 2.204 178.542 176.300 0.064 0.000 0.984 155 D CA 1.525 55.583 54.000 0.097 0.000 0.834 155 D CB -0.351 40.575 40.800 0.210 0.000 0.955 155 D HN 0.531 nan 8.370 nan 0.000 0.465 156 A N 0.190 123.030 122.820 0.032 0.000 1.930 156 A HA -0.166 4.155 4.320 0.000 0.000 0.217 156 A C 2.463 180.042 177.584 -0.008 0.000 1.175 156 A CA 1.146 53.184 52.037 0.002 0.000 0.627 156 A CB -0.896 18.086 19.000 -0.031 0.000 0.815 156 A HN 0.350 nan 8.150 nan 0.000 0.443 157 C N -1.046 118.247 119.300 -0.011 0.000 2.429 157 C HA -0.073 4.387 4.460 0.000 0.000 0.277 157 C C 3.040 178.041 174.990 0.019 0.000 1.262 157 C CA 1.567 60.585 59.018 0.000 0.000 1.733 157 C CB -1.439 26.297 27.740 -0.006 0.000 2.010 157 C HN 0.647 nan 8.230 nan 0.000 0.483 158 T N 1.487 116.056 114.554 0.025 0.000 2.777 158 T HA -0.092 4.258 4.350 0.000 0.000 0.266 158 T C 1.716 176.438 174.700 0.037 0.000 1.040 158 T CA 1.176 63.298 62.100 0.038 0.000 1.141 158 T CB -0.273 68.623 68.868 0.047 0.000 0.868 158 T HN 0.457 nan 8.240 nan 0.000 0.444 159 L N 0.745 121.980 121.223 0.020 0.000 2.017 159 L HA -0.084 4.257 4.340 0.000 0.000 0.208 159 L C 3.079 179.952 176.870 0.005 0.000 1.073 159 L CA 1.279 56.120 54.840 0.001 0.000 0.745 159 L CB -0.711 41.330 42.059 -0.030 0.000 0.894 159 L HN 0.238 nan 8.230 nan 0.000 0.432 160 A N -0.536 122.286 122.820 0.003 0.000 1.883 160 A HA -0.218 4.102 4.320 0.000 0.000 0.217 160 A C 2.508 180.116 177.584 0.040 0.000 1.186 160 A CA 2.212 54.255 52.037 0.011 0.000 0.624 160 A CB -0.744 18.262 19.000 0.009 0.000 0.822 160 A HN 0.381 nan 8.150 nan 0.000 0.444 161 S N -0.456 115.272 115.700 0.048 0.000 2.351 161 S HA -0.167 4.303 4.470 0.000 0.000 0.220 161 S C 1.939 176.585 174.600 0.077 0.000 1.035 161 S CA 1.591 59.827 58.200 0.060 0.000 1.031 161 S CB -0.676 62.558 63.200 0.055 0.000 0.928 161 S HN 0.343 nan 8.310 nan 0.000 0.433 162 V N 2.084 122.054 119.914 0.094 0.000 2.287 162 V HA -0.252 3.868 4.120 0.000 0.000 0.248 162 V C 2.655 178.877 176.094 0.214 0.000 1.053 162 V CA 1.841 64.238 62.300 0.161 0.000 1.027 162 V CB -1.281 30.637 31.823 0.158 0.000 0.646 162 V HN 0.558 nan 8.190 nan 0.000 0.447 163 A N -0.115 122.781 122.820 0.126 0.000 1.908 163 A HA -0.150 4.170 4.320 0.000 0.000 0.218 163 A C 2.426 180.084 177.584 0.123 0.000 1.181 163 A CA 2.248 54.352 52.037 0.112 0.000 0.627 163 A CB -0.855 18.168 19.000 0.038 0.000 0.818 163 A HN 0.599 nan 8.150 nan 0.000 0.445 164 A N -0.375 122.498 122.820 0.088 0.000 1.933 164 A HA -0.035 4.285 4.320 0.000 0.000 0.218 164 A C 2.181 179.797 177.584 0.054 0.000 1.175 164 A CA 1.493 53.572 52.037 0.069 0.000 0.628 164 A CB -0.592 18.446 19.000 0.063 0.000 0.814 164 A HN 0.479 nan 8.150 nan 0.000 0.444 165 L N -2.383 118.871 121.223 0.051 0.000 2.017 165 L HA -0.212 4.128 4.340 0.000 0.000 0.208 165 L C 2.552 179.377 176.870 -0.074 0.000 1.073 165 L CA 1.569 56.391 54.840 -0.030 0.000 0.745 165 L CB -0.651 41.372 42.059 -0.059 0.000 0.894 165 L HN 0.459 nan 8.230 nan 0.000 0.432 166 Y N -0.403 119.884 120.300 -0.020 0.000 2.333 166 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 166 Y C 2.507 178.389 175.900 -0.031 0.000 1.144 166 Y CA 1.500 59.585 58.100 -0.024 0.000 1.228 166 Y CB -0.280 38.176 38.460 -0.006 0.000 0.985 166 Y HN 0.281 nan 8.280 nan 0.000 0.542 167 N N -0.244 118.526 118.700 0.116 0.000 2.515 167 N HA -0.068 4.672 4.740 0.000 0.000 0.185 167 N C -0.258 175.247 175.510 -0.009 0.000 1.109 167 N CA 0.290 53.373 53.050 0.056 0.000 0.903 167 N CB 0.118 38.641 38.487 0.060 0.000 0.969 167 N HN 0.117 nan 8.380 nan 0.000 0.450 168 T N 1.737 116.262 114.554 -0.048 0.000 2.834 168 T HA 0.103 4.453 4.350 0.000 0.000 0.298 168 T C -0.033 174.561 174.700 -0.177 0.000 0.966 168 T CA 0.242 62.279 62.100 -0.105 0.000 1.141 168 T CB 1.038 69.829 68.868 -0.128 0.000 0.905 168 T HN 0.019 nan 8.240 nan 0.000 0.535 169 K N 2.424 122.683 120.400 -0.236 0.000 2.183 169 K HA 0.511 4.831 4.320 0.000 0.000 0.274 169 K C -0.603 175.631 176.600 -0.610 0.000 1.009 169 K CA -0.463 55.584 56.287 -0.401 0.000 0.888 169 K CB 1.210 33.436 32.500 -0.456 0.000 1.078 169 K HN 0.315 nan 8.250 nan 0.000 0.459 170 V N 4.321 123.894 119.914 -0.569 0.000 2.472 170 V HA 0.351 4.471 4.120 0.000 0.000 0.290 170 V C -0.549 175.224 176.094 -0.535 0.000 1.037 170 V CA -0.811 61.137 62.300 -0.587 0.000 0.908 170 V CB 0.518 32.062 31.823 -0.465 0.000 0.985 170 V HN 0.575 nan 8.190 nan 0.000 0.454 171 Y N 1.464 121.700 120.300 -0.107 0.000 2.519 171 Y HA 0.618 5.168 4.550 0.000 0.000 0.324 171 Y C 0.844 176.828 175.900 0.141 0.000 1.214 171 Y CA -0.679 57.444 58.100 0.037 0.000 1.260 171 Y CB 0.731 39.231 38.460 0.068 0.000 1.311 171 Y HN 0.615 nan 8.280 nan 0.000 0.505 172 K N 0.381 120.962 120.400 0.302 0.000 2.382 172 K HA 0.508 4.828 4.320 0.000 0.000 0.275 172 K C -0.899 175.834 176.600 0.221 0.000 1.009 172 K CA -0.430 55.982 56.287 0.210 0.000 0.970 172 K CB -0.146 32.440 32.500 0.143 0.000 0.934 172 K HN 0.505 nan 8.250 nan 0.000 0.479 173 V N 1.891 121.907 119.914 0.170 0.000 2.328 173 V HA 0.544 4.664 4.120 0.000 0.000 0.278 173 V C 0.557 176.681 176.094 0.050 0.000 1.021 173 V CA -0.639 61.724 62.300 0.105 0.000 0.838 173 V CB 0.675 32.534 31.823 0.061 0.000 0.999 173 V HN 0.987 nan 8.190 nan 0.000 0.447 174 E N 3.094 123.315 120.200 0.035 0.000 2.130 174 E HA 0.646 4.996 4.350 0.000 0.000 0.284 174 E C 0.056 176.654 176.600 -0.004 0.000 1.018 174 E CA 0.201 56.612 56.400 0.017 0.000 0.817 174 E CB 1.167 30.878 29.700 0.019 0.000 1.078 174 E HN 1.019 nan 8.360 nan 0.000 0.396 181 S N 0.285 115.965 115.700 -0.032 0.000 2.536 181 S HA 0.820 5.290 4.470 0.000 0.000 0.287 181 S C -0.693 173.915 174.600 0.013 0.000 1.101 181 S CA -0.283 57.911 58.200 -0.011 0.000 0.950 181 S CB 1.736 64.934 63.200 -0.003 0.000 1.056 181 S HN 1.528 nan 8.310 nan 0.000 0.481 182 V N 3.372 123.309 119.914 0.038 0.000 2.407 182 V HA 0.418 4.538 4.120 0.000 0.000 0.278 182 V C 0.336 176.464 176.094 0.056 0.000 1.037 182 V CA -0.975 61.386 62.300 0.102 0.000 0.900 182 V CB 1.208 33.133 31.823 0.170 0.000 0.983 182 V HN 0.918 nan 8.190 nan 0.000 0.459 183 N N 4.210 122.959 118.700 0.081 0.000 2.558 183 N HA 0.209 4.949 4.740 0.000 0.000 0.233 183 N C 0.658 176.165 175.510 -0.005 0.000 1.038 183 N CA -0.466 52.605 53.050 0.036 0.000 0.934 183 N CB 0.566 39.088 38.487 0.058 0.000 1.175 183 N HN 0.596 nan 8.380 nan 0.000 0.512 184 K N 1.632 121.927 120.400 -0.175 0.000 2.551 184 K HA -0.019 4.301 4.320 0.000 0.000 0.192 184 K C 0.123 176.534 176.600 -0.315 0.000 1.027 184 K CA 0.377 56.328 56.287 -0.560 0.000 1.059 184 K CB 0.039 32.177 32.500 -0.605 0.000 0.831 184 K HN 0.603 nan 8.250 nan 0.000 0.508 185 N N -0.618 118.056 118.700 -0.043 0.000 2.235 185 N HA 0.010 4.750 4.740 0.000 0.000 0.231 185 N C -0.527 175.052 175.510 0.114 0.000 1.177 185 N CA -0.053 53.028 53.050 0.052 0.000 0.874 185 N CB 0.372 38.867 38.487 0.013 0.000 1.097 185 N HN 0.028 nan 8.380 nan 0.000 0.518 186 E N 0.427 120.732 120.200 0.175 0.000 2.207 186 E HA 0.497 4.847 4.350 0.000 0.000 0.250 186 E C -0.946 175.785 176.600 0.219 0.000 0.890 186 E CA -0.862 55.633 56.400 0.158 0.000 0.749 186 E CB 0.857 30.623 29.700 0.109 0.000 1.193 186 E HN 0.165 nan 8.360 nan 0.000 0.423 187 V N 3.403 123.394 119.914 0.128 0.000 2.470 187 V HA 0.060 4.180 4.120 0.000 0.000 0.276 187 V C 1.313 177.381 176.094 -0.043 0.000 1.040 187 V CA 0.085 62.360 62.300 -0.042 0.000 1.008 187 V CB 1.144 32.903 31.823 -0.107 0.000 0.990 187 V HN 0.753 nan 8.190 nan 0.000 0.477 188 V N 4.293 124.165 119.914 -0.071 0.000 2.795 188 V HA 0.452 4.572 4.120 0.000 0.000 0.243 188 V C 1.108 177.165 176.094 -0.061 0.000 1.069 188 V CA 1.642 63.925 62.300 -0.029 0.000 1.089 188 V CB 0.485 32.323 31.823 0.026 0.000 0.756 188 V HN 1.025 nan 8.190 nan 0.000 0.471 189 G N -0.917 107.810 108.800 -0.121 0.000 2.435 189 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 189 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 189 G C -1.526 173.272 174.900 -0.170 0.000 1.240 189 G CA -0.622 44.408 45.100 -0.117 0.000 0.872 189 G HN 0.026 nan 8.290 nan 0.000 0.480 190 K N -0.765 119.545 120.400 -0.150 0.000 2.346 190 K HA 0.638 4.958 4.320 0.000 0.000 0.238 190 K C -1.030 175.449 176.600 -0.203 0.000 1.039 190 K CA -0.949 55.233 56.287 -0.174 0.000 0.861 190 K CB 2.058 34.484 32.500 -0.123 0.000 1.278 190 K HN 0.189 nan 8.250 nan 0.000 0.460 191 L N 2.920 124.002 121.223 -0.235 0.000 2.461 191 L HA 0.120 4.460 4.340 0.000 0.000 0.272 191 L C -1.915 174.819 176.870 -0.226 0.000 1.197 191 L CA -1.590 53.102 54.840 -0.248 0.000 0.836 191 L CB -0.254 41.644 42.059 -0.268 0.000 1.105 191 L HN 0.413 nan 8.230 nan 0.000 0.477 192 P HA 0.117 nan 4.420 nan 0.000 0.249 192 P C -0.847 176.329 177.300 -0.207 0.000 1.737 192 P CA 0.043 63.048 63.100 -0.159 0.000 1.128 192 P CB -0.209 31.425 31.700 -0.109 0.000 1.942 193 L N 2.999 124.060 121.223 -0.270 0.000 2.282 193 L HA 0.317 4.657 4.340 0.000 0.000 0.288 193 L C 1.596 178.308 176.870 -0.262 0.000 1.033 193 L CA -0.569 54.064 54.840 -0.345 0.000 0.807 193 L CB 0.985 42.641 42.059 -0.673 0.000 1.209 193 L HN 0.033 nan 8.230 nan 0.000 0.423 194 N N 1.938 120.413 118.700 -0.375 0.000 2.251 194 N HA -0.006 4.734 4.740 0.000 0.000 0.181 194 N C -0.771 174.519 175.510 -0.367 0.000 1.019 194 N CA 0.995 53.738 53.050 -0.511 0.000 0.862 194 N CB 0.277 38.196 38.487 -0.948 0.000 0.992 194 N HN 0.549 nan 8.380 nan 0.000 0.429 195 Y N -2.838 117.542 120.300 0.133 0.000 2.732 195 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 195 Y C -2.949 173.108 175.900 0.262 0.000 1.203 195 Y CA -2.532 55.683 58.100 0.192 0.000 1.092 195 Y CB -0.021 38.501 38.460 0.102 0.000 1.345 195 Y HN -0.207 nan 8.280 nan 0.000 0.458 196 P HA 0.434 nan 4.420 nan 0.000 0.275 196 P C -0.948 176.516 177.300 0.274 0.000 1.266 196 P CA -0.259 63.036 63.100 0.325 0.000 0.793 196 P CB 2.054 33.796 31.700 0.069 0.000 1.074 197 V N -0.129 119.901 119.914 0.193 0.000 2.971 197 V HA 0.399 4.519 4.120 0.000 0.000 0.309 197 V C -0.163 175.993 176.094 0.104 0.000 1.130 197 V CA -0.720 61.668 62.300 0.146 0.000 0.964 197 V CB 2.468 34.388 31.823 0.161 0.000 1.029 197 V HN 0.504 nan 8.190 nan 0.000 0.427 198 V N 1.026 121.003 119.914 0.105 0.000 2.823 198 V HA 0.809 4.929 4.120 0.000 0.000 0.312 198 V C -0.367 175.809 176.094 0.136 0.000 1.072 198 V CA -0.465 61.893 62.300 0.096 0.000 0.937 198 V CB 2.015 33.873 31.823 0.059 0.000 1.013 198 V HN 0.780 nan 8.190 nan 0.000 0.430 199 T N 4.926 119.552 114.554 0.120 0.000 2.770 199 T HA 0.732 5.082 4.350 0.000 0.000 0.283 199 T C -0.561 174.267 174.700 0.213 0.000 0.988 199 T CA 0.053 62.237 62.100 0.140 0.000 0.957 199 T CB 0.995 69.914 68.868 0.084 0.000 0.930 199 T HN 0.570 nan 8.240 nan 0.000 0.443 200 I N 2.724 123.472 120.570 0.296 0.000 2.362 200 I HA 0.317 4.487 4.170 0.000 0.000 0.289 200 I C 0.253 176.551 176.117 0.301 0.000 0.994 200 I CA -0.049 61.469 61.300 0.364 0.000 1.158 200 I CB 1.783 40.028 38.000 0.409 0.000 1.315 200 I HN 0.495 nan 8.210 nan 0.000 0.451 201 S N 5.117 120.943 115.700 0.210 0.000 2.442 201 S HA 0.608 5.078 4.470 0.000 0.000 0.297 201 S C -0.362 174.296 174.600 0.096 0.000 1.131 201 S CA -0.616 57.660 58.200 0.125 0.000 1.092 201 S CB 1.261 64.498 63.200 0.061 0.000 0.998 201 S HN 0.281 nan 8.310 nan 0.000 0.478 202 V N 2.980 122.976 119.914 0.136 0.000 2.384 202 V HA 0.689 4.809 4.120 0.000 0.000 0.287 202 V C 0.192 176.331 176.094 0.076 0.000 1.020 202 V CA -0.771 61.591 62.300 0.103 0.000 0.850 202 V CB 1.300 33.221 31.823 0.164 0.000 0.987 202 V HN 0.953 nan 8.190 nan 0.000 0.436 203 A N 4.317 127.162 122.820 0.042 0.000 2.301 203 A HA 0.737 5.057 4.320 0.000 0.000 0.312 203 A C -0.160 177.464 177.584 0.067 0.000 1.182 203 A CA -0.663 51.406 52.037 0.053 0.000 0.826 203 A CB 0.822 19.854 19.000 0.054 0.000 1.134 203 A HN 0.843 nan 8.150 nan 0.000 0.501 204 K N 2.234 122.680 120.400 0.077 0.000 2.267 204 K HA 0.503 4.823 4.320 0.000 0.000 0.282 204 K C -1.452 175.222 176.600 0.123 0.000 1.078 204 K CA -0.018 56.322 56.287 0.088 0.000 0.903 204 K CB 0.729 33.268 32.500 0.065 0.000 1.111 204 K HN 0.321 nan 8.250 nan 0.000 0.475 205 V N 5.288 125.318 119.914 0.194 0.000 2.444 205 V HA 0.225 4.345 4.120 0.000 0.000 0.294 205 V C 0.316 176.589 176.094 0.298 0.000 1.022 205 V CA -0.491 61.967 62.300 0.263 0.000 0.850 205 V CB 0.771 32.857 31.823 0.438 0.000 0.992 205 V HN 1.153 nan 8.190 nan 0.000 0.426 206 D N 3.506 124.018 120.400 0.186 0.000 3.771 206 D HA -0.298 4.342 4.640 0.000 0.000 0.145 206 D C 1.350 177.676 176.300 0.043 0.000 0.892 206 D CA 2.320 56.404 54.000 0.140 0.000 1.080 206 D CB -0.176 40.774 40.800 0.251 0.000 0.498 206 D HN 0.801 nan 8.370 nan 0.000 0.499 207 K N -0.087 120.241 120.400 -0.120 0.000 2.437 207 K HA 0.203 4.523 4.320 0.000 0.000 0.205 207 K C -0.385 175.927 176.600 -0.480 0.000 1.026 207 K CA -0.138 55.951 56.287 -0.330 0.000 1.153 207 K CB 0.138 32.391 32.500 -0.411 0.000 0.863 207 K HN 0.370 nan 8.250 nan 0.000 0.502 208 Y N 0.811 121.157 120.300 0.076 0.000 2.509 208 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 208 Y C -0.234 175.656 175.900 -0.016 0.000 1.038 208 Y CA -1.294 56.821 58.100 0.025 0.000 1.089 208 Y CB 1.654 40.138 38.460 0.040 0.000 1.241 208 Y HN -0.151 nan 8.280 nan 0.000 0.468 209 L N 2.857 124.134 121.223 0.090 0.000 2.322 209 L HA 0.728 5.069 4.340 0.000 0.000 0.281 209 L C -1.061 175.770 176.870 -0.065 0.000 1.014 209 L CA -0.949 53.904 54.840 0.022 0.000 0.815 209 L CB 1.669 43.742 42.059 0.023 0.000 1.247 209 L HN 0.348 nan 8.230 nan 0.000 0.421 210 V N 3.762 123.625 119.914 -0.085 0.000 2.577 210 V HA 0.363 4.483 4.120 0.000 0.000 0.303 210 V C -0.171 175.857 176.094 -0.109 0.000 1.042 210 V CA -0.619 61.579 62.300 -0.171 0.000 0.872 210 V CB 2.722 34.383 31.823 -0.270 0.000 0.998 210 V HN 0.397 nan 8.190 nan 0.000 0.423 211 V N 4.272 124.104 119.914 -0.137 0.000 2.546 211 V HA 0.310 4.430 4.120 0.000 0.000 0.284 211 V C 0.390 176.303 176.094 -0.301 0.000 1.050 211 V CA 0.083 62.281 62.300 -0.170 0.000 0.981 211 V CB 1.189 32.926 31.823 -0.142 0.000 0.990 211 V HN 1.143 nan 8.190 nan 0.000 0.474 212 D N 4.025 124.197 120.400 -0.379 0.000 3.082 212 D HA -0.119 4.522 4.640 0.000 0.000 0.234 212 D C -2.343 173.834 176.300 -0.206 0.000 1.159 212 D CA -0.071 53.662 54.000 -0.444 0.000 0.875 212 D CB -0.057 40.163 40.800 -0.967 0.000 0.946 212 D HN 0.392 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 0.768 32.481 31.700 0.021 0.000 0.848 214 D N 2.835 123.249 120.400 0.025 0.000 2.440 214 D HA -0.006 4.634 4.640 0.000 0.000 0.269 214 D C 1.334 177.673 176.300 0.065 0.000 1.249 214 D CA -0.500 53.523 54.000 0.039 0.000 1.055 214 D CB -0.185 40.637 40.800 0.037 0.000 1.104 214 D HN 0.053 nan 8.370 nan 0.000 0.561 215 L N -0.006 121.262 121.223 0.073 0.000 1.989 215 L HA -0.156 4.184 4.340 0.000 0.000 0.211 215 L C 1.642 178.548 176.870 0.059 0.000 1.071 215 L CA 2.025 56.917 54.840 0.087 0.000 0.749 215 L CB -1.006 41.104 42.059 0.084 0.000 0.890 215 L HN 0.375 nan 8.230 nan 0.000 0.431 216 D N -0.560 119.865 120.400 0.043 0.000 2.104 216 D HA -0.199 4.441 4.640 0.000 0.000 0.194 216 D C 2.148 178.470 176.300 0.037 0.000 0.994 216 D CA 1.416 55.431 54.000 0.026 0.000 0.830 216 D CB -0.001 40.806 40.800 0.011 0.000 0.959 216 D HN 0.484 nan 8.370 nan 0.000 0.452 217 E N 0.470 120.710 120.200 0.066 0.000 2.110 217 E HA -0.145 4.205 4.350 0.000 0.000 0.193 217 E C 2.001 178.655 176.600 0.090 0.000 0.988 217 E CA 0.694 57.158 56.400 0.106 0.000 0.804 217 E CB 0.007 29.801 29.700 0.156 0.000 0.745 217 E HN 0.376 nan 8.360 nan 0.000 0.458 218 E N 0.188 120.434 120.200 0.076 0.000 2.150 218 E HA -0.137 4.213 4.350 0.000 0.000 0.193 218 E C 2.118 178.750 176.600 0.054 0.000 0.985 218 E CA 1.196 57.640 56.400 0.072 0.000 0.814 218 E CB 0.046 29.800 29.700 0.091 0.000 0.752 218 E HN 0.196 nan 8.360 nan 0.000 0.466 219 S N 0.637 116.361 115.700 0.040 0.000 2.489 219 S HA -0.067 4.403 4.470 0.000 0.000 0.228 219 S C 1.930 176.541 174.600 0.018 0.000 0.995 219 S CA 0.569 58.781 58.200 0.020 0.000 0.934 219 S CB -0.418 62.785 63.200 0.005 0.000 0.771 219 S HN 0.422 nan 8.310 nan 0.000 0.522 220 I N -0.910 119.677 120.570 0.028 0.000 4.057 220 I HA 0.387 4.557 4.170 0.000 0.000 0.334 220 I C 0.804 176.951 176.117 0.049 0.000 1.308 220 I CA -0.773 60.542 61.300 0.024 0.000 1.125 220 I CB -0.134 37.866 38.000 -0.000 0.000 1.034 220 I HN 0.240 nan 8.210 nan 0.000 0.401 221 M N 0.674 120.314 119.600 0.066 0.000 2.240 221 M HA 0.254 4.734 4.480 0.000 0.000 0.333 221 M C 0.052 176.387 176.300 0.059 0.000 1.110 221 M CA 0.339 55.688 55.300 0.082 0.000 1.173 221 M CB 0.719 33.370 32.600 0.084 0.000 1.458 221 M HN -0.104 nan 8.290 nan 0.000 0.458 222 D N 1.914 122.350 120.400 0.061 0.000 2.103 222 D HA 0.227 4.867 4.640 0.000 0.000 0.199 222 D C 0.400 176.722 176.300 0.035 0.000 0.978 222 D CA 1.673 55.699 54.000 0.043 0.000 0.829 222 D CB 0.116 40.942 40.800 0.042 0.000 0.981 222 D HN 0.752 nan 8.370 nan 0.000 0.464 223 A N -0.693 122.151 122.820 0.040 0.000 2.586 223 A HA 0.543 4.864 4.320 0.000 0.000 0.291 223 A C -1.409 176.197 177.584 0.036 0.000 1.062 223 A CA -0.867 51.188 52.037 0.030 0.000 0.666 223 A CB 1.324 20.336 19.000 0.020 0.000 1.281 223 A HN 0.052 nan 8.150 nan 0.000 0.421 224 K N 0.100 120.515 120.400 0.024 0.000 2.443 224 K HA 0.891 5.211 4.320 0.000 0.000 0.251 224 K C -1.391 175.204 176.600 -0.009 0.000 0.972 224 K CA -0.673 55.629 56.287 0.024 0.000 0.833 224 K CB 2.334 34.851 32.500 0.029 0.000 1.317 224 K HN 0.918 nan 8.250 nan 0.000 0.441 225 I N 1.043 121.605 120.570 -0.013 0.000 2.499 225 I HA 0.290 4.461 4.170 0.000 0.000 0.288 225 I C -1.566 174.445 176.117 -0.176 0.000 1.048 225 I CA -0.393 60.826 61.300 -0.135 0.000 1.062 225 I CB 2.316 40.229 38.000 -0.145 0.000 1.238 225 I HN 0.772 nan 8.210 nan 0.000 0.426 226 S N 7.107 122.631 115.700 -0.292 0.000 2.456 226 S HA 0.596 5.066 4.470 0.000 0.000 0.316 226 S C -0.891 173.496 174.600 -0.355 0.000 1.089 226 S CA -0.329 57.768 58.200 -0.172 0.000 1.101 226 S CB 0.691 63.845 63.200 -0.076 0.000 0.995 226 S HN 0.374 nan 8.310 nan 0.000 0.468 227 F N 1.406 121.348 119.950 -0.014 0.000 2.436 227 F HA 0.480 5.007 4.527 0.000 0.000 0.340 227 F C 0.824 176.477 175.800 -0.246 0.000 1.113 227 F CA -0.575 57.327 58.000 -0.165 0.000 1.022 227 F CB 1.606 40.518 39.000 -0.147 0.000 1.128 227 F HN 0.332 nan 8.300 nan 0.000 0.466 228 S N 2.599 118.170 115.700 -0.216 0.000 2.451 228 S HA 0.613 5.083 4.470 0.000 0.000 0.301 228 S C -1.338 173.051 174.600 -0.353 0.000 1.116 228 S CA -0.566 57.535 58.200 -0.164 0.000 1.093 228 S CB 0.522 63.681 63.200 -0.069 0.000 1.017 228 S HN 0.413 nan 8.310 nan 0.000 0.482 229 Y N 0.842 121.177 120.300 0.059 0.000 2.462 229 Y HA 0.454 5.004 4.550 0.000 0.000 0.346 229 Y C 1.032 176.914 175.900 -0.030 0.000 0.976 229 Y CA -0.988 57.119 58.100 0.013 0.000 1.044 229 Y CB 1.520 39.981 38.460 0.002 0.000 1.230 229 Y HN 0.624 nan 8.280 nan 0.000 0.455 230 T N -1.350 113.238 114.554 0.058 0.000 2.847 230 T HA 0.262 4.612 4.350 0.000 0.000 0.279 230 T C -2.161 172.467 174.700 -0.120 0.000 0.984 230 T CA -2.099 59.911 62.100 -0.149 0.000 0.988 230 T CB 1.467 70.081 68.868 -0.424 0.000 1.040 230 T HN 0.308 nan 8.240 nan 0.000 0.528 231 P HA -0.068 nan 4.420 nan 0.000 0.218 231 P C 0.868 178.107 177.300 -0.101 0.000 1.148 231 P CA 0.976 64.008 63.100 -0.112 0.000 0.822 231 P CB -0.110 31.538 31.700 -0.086 0.000 0.784 232 D N -0.914 119.409 120.400 -0.130 0.000 2.323 232 D HA -0.002 4.638 4.640 0.000 0.000 0.239 232 D C 0.413 176.685 176.300 -0.046 0.000 1.129 232 D CA -0.297 53.656 54.000 -0.078 0.000 0.865 232 D CB -0.613 40.146 40.800 -0.068 0.000 0.913 232 D HN -0.102 nan 8.370 nan 0.000 0.517 233 L N -0.806 120.401 121.223 -0.027 0.000 3.865 233 L HA -0.225 4.115 4.340 0.000 0.000 0.408 233 L C 0.173 177.130 176.870 0.146 0.000 1.209 233 L CA 0.366 55.228 54.840 0.037 0.000 0.940 233 L CB -2.409 39.604 42.059 -0.076 0.000 1.971 233 L HN 0.269 nan 8.230 nan 0.000 0.899 234 K N 0.176 120.638 120.400 0.103 0.000 2.249 234 K HA 0.530 4.850 4.320 0.000 0.000 0.280 234 K C 0.475 177.136 176.600 0.102 0.000 1.033 234 K CA -0.614 55.725 56.287 0.087 0.000 0.946 234 K CB 0.627 33.136 32.500 0.016 0.000 1.005 234 K HN 0.243 nan 8.250 nan 0.000 0.469 235 I N 3.893 124.490 120.570 0.045 0.000 2.474 235 I HA 0.019 4.189 4.170 0.000 0.000 0.287 235 I C 0.618 176.695 176.117 -0.067 0.000 1.048 235 I CA -0.174 61.061 61.300 -0.109 0.000 1.383 235 I CB 1.326 39.293 38.000 -0.055 0.000 1.412 235 I HN 0.439 nan 8.210 nan 0.000 0.531 236 V N 4.087 123.939 119.914 -0.104 0.000 3.509 236 V HA 0.412 4.532 4.120 0.000 0.000 0.286 236 V C 0.197 176.262 176.094 -0.049 0.000 1.618 236 V CA 0.356 62.628 62.300 -0.047 0.000 1.088 236 V CB 1.024 32.834 31.823 -0.021 0.000 0.909 236 V HN 0.961 nan 8.190 nan 0.000 0.429 237 G N 0.440 109.188 108.800 -0.087 0.000 2.633 237 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 237 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 237 G C -1.742 173.078 174.900 -0.133 0.000 1.501 237 G CA -0.406 44.644 45.100 -0.083 0.000 0.887 237 G HN 0.039 nan 8.290 nan 0.000 0.561 238 I N 0.352 120.832 120.570 -0.151 0.000 2.619 238 I HA 0.569 4.739 4.170 0.000 0.000 0.292 238 I C -0.752 175.230 176.117 -0.225 0.000 1.100 238 I CA -0.844 60.290 61.300 -0.277 0.000 1.043 238 I CB 2.716 40.538 38.000 -0.296 0.000 1.239 238 I HN 0.478 nan 8.210 nan 0.000 0.420 239 Q N 5.627 125.266 119.800 -0.270 0.000 2.309 239 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 239 Q C -1.228 174.662 176.000 -0.183 0.000 0.938 239 Q CA -0.650 55.049 55.803 -0.174 0.000 0.789 239 Q CB 1.830 30.501 28.738 -0.111 0.000 1.313 239 Q HN 0.520 nan 8.270 nan 0.000 0.438 240 K N 1.886 122.200 120.400 -0.144 0.000 2.237 240 K HA 0.620 4.941 4.320 0.000 0.000 0.270 240 K C -1.019 175.545 176.600 -0.059 0.000 1.015 240 K CA -0.079 56.148 56.287 -0.100 0.000 0.949 240 K CB 1.077 33.533 32.500 -0.072 0.000 0.976 240 K HN 0.567 nan 8.250 nan 0.000 0.472 241 S N 0.878 116.557 115.700 -0.036 0.000 2.533 241 S HA 0.716 5.186 4.470 0.000 0.000 0.271 241 S C -1.387 173.213 174.600 0.000 0.000 1.143 241 S CA 0.272 58.463 58.200 -0.015 0.000 0.891 241 S CB 1.455 64.649 63.200 -0.010 0.000 1.105 241 S HN 1.105 nan 8.310 nan 0.000 0.468 242 G N 2.801 111.605 108.800 0.006 0.000 2.459 242 G HA2 -0.025 3.935 3.960 0.000 0.000 0.685 242 G HA3 -0.025 3.935 3.960 0.000 0.000 0.685 242 G C -0.282 174.623 174.900 0.008 0.000 1.303 242 G CA -0.439 44.669 45.100 0.012 0.000 0.907 242 G HN 0.685 nan 8.290 nan 0.000 0.632 243 K N -0.217 120.189 120.400 0.010 0.000 2.442 243 K HA 0.161 4.481 4.320 0.000 0.000 0.198 243 K C 1.666 178.271 176.600 0.008 0.000 1.042 243 K CA 1.069 57.360 56.287 0.007 0.000 0.958 243 K CB 0.097 32.600 32.500 0.006 0.000 0.766 243 K HN 0.774 nan 8.250 nan 0.000 0.474 244 G N 0.009 108.816 108.800 0.011 0.000 2.705 244 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 244 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 244 G C -0.609 174.298 174.900 0.011 0.000 1.315 244 G CA -0.590 44.518 45.100 0.013 0.000 1.045 244 G HN 0.161 nan 8.290 nan 0.000 0.517 245 S N -1.679 114.029 115.700 0.012 0.000 2.766 245 S HA 0.839 5.309 4.470 0.000 0.000 0.307 245 S C -0.432 174.178 174.600 0.016 0.000 1.121 245 S CA -0.719 57.488 58.200 0.011 0.000 0.980 245 S CB 1.916 65.121 63.200 0.008 0.000 1.159 245 S HN 0.620 nan 8.310 nan 0.000 0.546 246 M N 1.980 121.590 119.600 0.016 0.000 2.365 246 M HA 0.372 4.852 4.480 0.000 0.000 0.287 246 M C -0.581 175.731 176.300 0.021 0.000 1.154 246 M CA -0.392 54.922 55.300 0.022 0.000 0.941 246 M CB 2.457 35.075 32.600 0.030 0.000 1.704 246 M HN 1.074 nan 8.290 nan 0.000 0.479 247 S N 2.780 118.491 115.700 0.019 0.000 2.614 247 S HA 0.387 4.857 4.470 0.000 0.000 0.265 247 S C 1.040 175.654 174.600 0.024 0.000 1.303 247 S CA -0.721 57.489 58.200 0.016 0.000 1.000 247 S CB 0.692 63.897 63.200 0.008 0.000 0.935 247 S HN 0.794 nan 8.310 nan 0.000 0.551 248 L N 0.823 122.059 121.223 0.021 0.000 2.013 248 L HA -0.229 4.111 4.340 0.000 0.000 0.212 248 L C 3.035 179.922 176.870 0.029 0.000 1.073 248 L CA 1.848 56.704 54.840 0.026 0.000 0.753 248 L CB -0.818 41.252 42.059 0.018 0.000 0.890 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.493 119.318 119.800 0.019 0.000 2.167 249 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 249 Q C 1.854 177.866 176.000 0.021 0.000 0.970 249 Q CA 1.262 57.074 55.803 0.014 0.000 0.855 249 Q CB -0.125 28.615 28.738 0.003 0.000 0.911 249 Q HN 0.489 nan 8.270 nan 0.000 0.438 250 D N 0.841 121.256 120.400 0.026 0.000 2.104 250 D HA -0.145 4.495 4.640 0.000 0.000 0.194 250 D C 1.853 178.194 176.300 0.068 0.000 0.994 250 D CA 1.070 55.092 54.000 0.036 0.000 0.830 250 D CB -0.110 40.711 40.800 0.036 0.000 0.959 250 D HN 0.254 nan 8.370 nan 0.000 0.452 251 I N 0.876 121.498 120.570 0.087 0.000 2.252 251 I HA -0.218 3.952 4.170 0.000 0.000 0.245 251 I C 2.235 178.433 176.117 0.135 0.000 1.102 251 I CA 0.883 62.276 61.300 0.155 0.000 1.385 251 I CB -0.161 37.925 38.000 0.143 0.000 1.064 251 I HN -0.072 nan 8.210 nan 0.000 0.414 252 D N 0.950 121.392 120.400 0.070 0.000 2.092 252 D HA -0.244 4.396 4.640 0.000 0.000 0.193 252 D C 2.163 178.458 176.300 -0.008 0.000 0.994 252 D CA 1.764 55.780 54.000 0.028 0.000 0.828 252 D CB -0.065 40.746 40.800 0.019 0.000 0.963 252 D HN 0.351 nan 8.370 nan 0.000 0.450 253 Q N -0.237 119.563 119.800 0.001 0.000 2.084 253 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 253 Q C 2.259 178.242 176.000 -0.029 0.000 0.978 253 Q CA 1.474 57.268 55.803 -0.016 0.000 0.844 253 Q CB -0.168 28.568 28.738 -0.004 0.000 0.898 253 Q HN 0.333 nan 8.270 nan 0.000 0.426 254 A N 1.378 124.207 122.820 0.016 0.000 1.908 254 A HA -0.283 4.037 4.320 0.000 0.000 0.218 254 A C 1.934 179.410 177.584 -0.180 0.000 1.181 254 A CA 1.993 54.058 52.037 0.047 0.000 0.627 254 A CB -0.579 18.569 19.000 0.246 0.000 0.818 254 A HN 0.469 nan 8.150 nan 0.000 0.445 255 E N 0.417 120.361 120.200 -0.427 0.000 2.107 255 E HA -0.150 4.200 4.350 0.000 0.000 0.191 255 E C 1.583 177.955 176.600 -0.380 0.000 0.982 255 E CA 1.543 57.404 56.400 -0.899 0.000 0.809 255 E CB -0.490 28.618 29.700 -0.987 0.000 0.756 255 E HN 0.495 nan 8.360 nan 0.000 0.459 256 N N 0.250 118.824 118.700 -0.210 0.000 2.043 256 N HA -0.135 4.605 4.740 0.000 0.000 0.193 256 N C 1.711 177.141 175.510 -0.134 0.000 1.037 256 N CA 2.310 55.277 53.050 -0.139 0.000 0.851 256 N CB -0.880 37.554 38.487 -0.087 0.000 1.027 256 N HN 0.330 nan 8.380 nan 0.000 0.422 257 T N 1.278 115.768 114.554 -0.106 0.000 2.708 257 T HA -0.075 4.275 4.350 0.000 0.000 0.266 257 T C 1.997 176.658 174.700 -0.065 0.000 1.037 257 T CA 1.527 63.586 62.100 -0.068 0.000 1.146 257 T CB -0.494 68.353 68.868 -0.034 0.000 0.865 257 T HN 0.358 nan 8.240 nan 0.000 0.435 258 A N 1.721 124.497 122.820 -0.074 0.000 1.892 258 A HA -0.190 4.130 4.320 0.000 0.000 0.218 258 A C 2.305 179.813 177.584 -0.126 0.000 1.188 258 A CA 2.169 54.216 52.037 0.016 0.000 0.631 258 A CB -0.674 18.378 19.000 0.086 0.000 0.822 258 A HN 0.448 nan 8.150 nan 0.000 0.447 259 R N 0.097 120.406 120.500 -0.319 0.000 2.081 259 R HA -0.130 4.210 4.340 0.000 0.000 0.235 259 R C 2.459 178.523 176.300 -0.393 0.000 1.131 259 R CA 2.003 57.706 56.100 -0.662 0.000 0.960 259 R CB -0.301 29.698 30.300 -0.503 0.000 0.856 259 R HN 0.657 nan 8.270 nan 0.000 0.436 260 S N -1.213 114.355 115.700 -0.219 0.000 2.428 260 S HA -0.064 4.406 4.470 0.000 0.000 0.230 260 S C 1.740 176.276 174.600 -0.107 0.000 1.014 260 S CA 1.363 59.475 58.200 -0.146 0.000 0.957 260 S CB -0.134 63.007 63.200 -0.098 0.000 0.784 260 S HN 0.326 nan 8.310 nan 0.000 0.499 261 T N 2.566 117.075 114.554 -0.075 0.000 2.777 261 T HA 0.156 4.506 4.350 0.000 0.000 0.266 261 T C 2.236 176.906 174.700 -0.050 0.000 1.040 261 T CA 1.196 63.296 62.100 0.001 0.000 1.141 261 T CB -0.819 68.124 68.868 0.125 0.000 0.868 261 T HN 0.625 nan 8.240 nan 0.000 0.444 262 A N 1.333 124.079 122.820 -0.123 0.000 1.948 262 A HA -0.125 4.195 4.320 0.000 0.000 0.220 262 A C 2.556 180.056 177.584 -0.139 0.000 1.177 262 A CA 1.745 53.693 52.037 -0.149 0.000 0.636 262 A CB -1.165 17.624 19.000 -0.352 0.000 0.815 262 A HN 0.380 nan 8.150 nan 0.000 0.449 263 V N -0.046 119.777 119.914 -0.152 0.000 2.255 263 V HA -0.322 3.798 4.120 0.000 0.000 0.247 263 V C 2.424 178.465 176.094 -0.089 0.000 1.051 263 V CA 2.499 64.731 62.300 -0.115 0.000 1.018 263 V CB -0.849 30.910 31.823 -0.108 0.000 0.641 263 V HN 0.573 nan 8.190 nan 0.000 0.445 264 K N -0.181 120.171 120.400 -0.081 0.000 2.026 264 K HA -0.174 4.146 4.320 0.000 0.000 0.208 264 K C 2.116 178.660 176.600 -0.093 0.000 1.048 264 K CA 1.524 57.770 56.287 -0.069 0.000 0.929 264 K CB -0.456 32.018 32.500 -0.043 0.000 0.713 264 K HN 0.257 nan 8.250 nan 0.000 0.439 265 L N 1.291 122.431 121.223 -0.138 0.000 2.093 265 L HA -0.103 4.237 4.340 0.000 0.000 0.208 265 L C 1.846 178.640 176.870 -0.127 0.000 1.085 265 L CA 1.407 56.125 54.840 -0.204 0.000 0.755 265 L CB -0.248 41.593 42.059 -0.362 0.000 0.904 265 L HN 0.142 nan 8.230 nan 0.000 0.435 266 L N -0.807 120.359 121.223 -0.095 0.000 2.017 266 L HA -0.235 4.105 4.340 0.000 0.000 0.208 266 L C 2.501 179.333 176.870 -0.064 0.000 1.073 266 L CA 1.523 56.323 54.840 -0.066 0.000 0.745 266 L CB -0.514 41.512 42.059 -0.055 0.000 0.894 266 L HN 0.314 nan 8.230 nan 0.000 0.432 267 E N -0.349 119.811 120.200 -0.066 0.000 2.085 267 E HA -0.286 4.064 4.350 0.000 0.000 0.194 267 E C 2.134 178.697 176.600 -0.062 0.000 0.994 267 E CA 1.425 57.788 56.400 -0.062 0.000 0.801 267 E CB -0.021 29.644 29.700 -0.059 0.000 0.743 267 E HN 0.444 nan 8.360 nan 0.000 0.453 268 E N 0.239 120.406 120.200 -0.055 0.000 2.072 268 E HA -0.175 4.175 4.350 0.000 0.000 0.190 268 E C 2.129 178.757 176.600 0.047 0.000 0.982 268 E CA 0.394 56.777 56.400 -0.028 0.000 0.803 268 E CB 0.040 29.735 29.700 -0.008 0.000 0.755 268 E HN 0.076 nan 8.360 nan 0.000 0.453 269 L N 1.733 122.972 121.223 0.026 0.000 2.042 269 L HA -0.210 4.130 4.340 0.000 0.000 0.210 269 L C 1.891 178.758 176.870 -0.005 0.000 1.076 269 L CA 1.898 56.760 54.840 0.037 0.000 0.749 269 L CB -0.249 41.789 42.059 -0.034 0.000 0.893 269 L HN -0.061 nan 8.230 nan 0.000 0.432 270 K N -0.570 119.793 120.400 -0.062 0.000 2.057 270 K HA -0.203 4.118 4.320 0.000 0.000 0.207 270 K C 2.172 178.718 176.600 -0.089 0.000 1.049 270 K CA 1.652 57.878 56.287 -0.102 0.000 0.931 270 K CB -0.181 32.262 32.500 -0.094 0.000 0.714 270 K HN 0.292 nan 8.250 nan 0.000 0.440 271 K N 0.113 120.453 120.400 -0.100 0.000 2.044 271 K HA -0.207 4.113 4.320 0.000 0.000 0.210 271 K C 2.005 178.507 176.600 -0.164 0.000 1.049 271 K CA 1.851 58.045 56.287 -0.154 0.000 0.927 271 K CB -0.215 32.150 32.500 -0.225 0.000 0.713 271 K HN 0.300 nan 8.250 nan 0.000 0.443 272 H N -0.077 118.957 119.070 -0.060 0.000 2.421 272 H HA -0.045 4.511 4.556 0.000 0.000 0.298 272 H C 1.630 176.926 175.328 -0.053 0.000 1.087 272 H CA 1.198 57.217 56.048 -0.048 0.000 1.330 272 H CB 0.095 29.830 29.762 -0.045 0.000 1.388 272 H HN 0.074 nan 8.280 nan 0.000 0.526 273 L N -0.805 120.432 121.223 0.023 0.000 2.558 273 L HA 0.157 4.497 4.340 0.000 0.000 0.225 273 L C 1.124 177.965 176.870 -0.049 0.000 1.128 273 L CA 0.382 55.194 54.840 -0.045 0.000 0.868 273 L CB 0.113 42.053 42.059 -0.199 0.000 1.006 273 L HN 0.485 nan 8.230 nan 0.000 0.454 274 G N 1.349 110.121 108.800 -0.047 0.000 2.256 274 G HA2 -0.278 3.682 3.960 0.000 0.000 0.272 274 G HA3 -0.278 3.682 3.960 0.000 0.000 0.272 274 G C 0.411 175.279 174.900 -0.054 0.000 1.076 274 G CA 0.234 45.310 45.100 -0.041 0.000 0.882 274 G HN 0.287 nan 8.290 nan 0.000 0.497 275 I N 0.000 120.520 120.570 -0.084 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494