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 2c37_1_O 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 2.825 118.523 115.700 -0.003 0.000 2.498 2 S HA 0.966 5.436 4.470 0.000 0.000 0.317 2 S C -1.091 173.507 174.600 -0.004 0.000 1.090 2 S CA -0.009 58.190 58.200 -0.003 0.000 1.089 2 S CB 0.845 64.043 63.200 -0.003 0.000 0.997 2 S HN 0.864 nan 8.310 nan 0.000 0.470 3 S N 3.036 118.733 115.700 -0.004 0.000 2.570 3 S HA 0.566 5.036 4.470 0.000 0.000 0.286 3 S C -0.475 174.122 174.600 -0.006 0.000 1.099 3 S CA -0.930 57.267 58.200 -0.005 0.000 0.913 3 S CB 1.019 64.216 63.200 -0.005 0.000 1.085 3 S HN 0.656 nan 8.310 nan 0.000 0.480 4 T N 4.134 118.684 114.554 -0.006 0.000 2.822 4 T HA 0.194 4.544 4.350 0.000 0.000 0.288 4 T C -2.185 172.508 174.700 -0.010 0.000 0.991 4 T CA -0.361 61.734 62.100 -0.008 0.000 1.176 4 T CB -0.730 68.134 68.868 -0.007 0.000 0.951 4 T HN 0.524 nan 8.240 nan 0.000 0.526 5 P HA 0.107 nan 4.420 nan 0.000 0.266 5 P C 0.689 177.978 177.300 -0.019 0.000 1.215 5 P CA -0.190 62.900 63.100 -0.018 0.000 0.763 5 P CB 0.755 32.440 31.700 -0.025 0.000 0.806 6 S N 2.486 118.175 115.700 -0.018 0.000 2.496 6 S HA -0.127 4.343 4.470 0.000 0.000 0.224 6 S C 1.272 175.860 174.600 -0.020 0.000 0.996 6 S CA 0.516 58.706 58.200 -0.016 0.000 0.927 6 S CB -0.868 62.325 63.200 -0.013 0.000 0.774 6 S HN 0.502 nan 8.310 nan 0.000 0.524 7 N N 1.239 119.924 118.700 -0.025 0.000 2.457 7 N HA -0.050 4.690 4.740 0.000 0.000 0.180 7 N C 0.361 175.849 175.510 -0.037 0.000 1.050 7 N CA 0.080 53.112 53.050 -0.031 0.000 0.906 7 N CB -0.844 37.621 38.487 -0.038 0.000 0.968 7 N HN 0.447 nan 8.380 nan 0.000 0.445 8 Q N 0.355 120.133 119.800 -0.036 0.000 3.102 8 Q HA -0.142 4.198 4.340 0.000 0.000 0.402 8 Q C -0.459 175.520 176.000 -0.034 0.000 1.186 8 Q CA 0.489 56.271 55.803 -0.036 0.000 1.124 8 Q CB 0.114 28.837 28.738 -0.026 0.000 1.200 8 Q HN 0.423 nan 8.270 nan 0.000 0.517 9 N N 1.469 120.146 118.700 -0.038 0.000 3.111 9 N HA 0.078 4.818 4.740 0.000 0.000 0.302 9 N C -0.009 175.488 175.510 -0.022 0.000 1.317 9 N CA 0.225 53.256 53.050 -0.032 0.000 1.151 9 N CB -0.608 37.856 38.487 -0.037 0.000 1.456 9 N HN 0.548 nan 8.380 nan 0.000 0.547 10 I N 0.862 121.421 120.570 -0.019 0.000 2.978 10 I HA -0.019 4.151 4.170 0.000 0.000 0.293 10 I C 0.716 176.824 176.117 -0.014 0.000 1.218 10 I CA 0.296 61.587 61.300 -0.014 0.000 1.393 10 I CB -0.990 37.002 38.000 -0.013 0.000 1.394 10 I HN 0.323 nan 8.210 nan 0.000 0.541 11 I N 8.274 128.836 120.570 -0.013 0.000 2.312 11 I HA 0.601 4.771 4.170 0.000 0.000 0.290 11 I C -1.923 174.185 176.117 -0.016 0.000 1.008 11 I CA -2.101 59.190 61.300 -0.015 0.000 1.226 11 I CB 1.468 39.459 38.000 -0.015 0.000 1.371 11 I HN 0.605 nan 8.210 nan 0.000 0.468 12 P HA 0.092 nan 4.420 nan 0.000 0.266 12 P C 0.838 178.126 177.300 -0.020 0.000 1.193 12 P CA -0.003 63.087 63.100 -0.016 0.000 0.770 12 P CB 0.582 32.272 31.700 -0.016 0.000 0.836 13 I N 1.244 121.804 120.570 -0.017 0.000 2.248 13 I HA -0.289 3.881 4.170 0.000 0.000 0.248 13 I C 1.755 177.857 176.117 -0.024 0.000 1.107 13 I CA 1.460 62.749 61.300 -0.018 0.000 1.373 13 I CB -0.731 37.262 38.000 -0.012 0.000 1.055 13 I HN 0.298 nan 8.210 nan 0.000 0.418 14 I N 0.948 121.504 120.570 -0.023 0.000 2.208 14 I HA -0.288 3.882 4.170 0.000 0.000 0.245 14 I C 2.550 178.645 176.117 -0.036 0.000 1.097 14 I CA 1.709 62.993 61.300 -0.026 0.000 1.363 14 I CB -0.694 37.294 38.000 -0.021 0.000 1.051 14 I HN 0.149 nan 8.210 nan 0.000 0.413 15 K N 1.091 121.468 120.400 -0.037 0.000 2.097 15 K HA -0.191 4.129 4.320 0.000 0.000 0.205 15 K C 2.267 178.825 176.600 -0.070 0.000 1.050 15 K CA 1.187 57.445 56.287 -0.048 0.000 0.938 15 K CB -0.026 32.451 32.500 -0.038 0.000 0.718 15 K HN 0.180 nan 8.250 nan 0.000 0.442 16 K N 0.989 121.351 120.400 -0.063 0.000 2.026 16 K HA -0.196 4.124 4.320 0.000 0.000 0.208 16 K C 1.688 178.223 176.600 -0.109 0.000 1.048 16 K CA 1.898 58.136 56.287 -0.083 0.000 0.929 16 K CB 0.004 32.473 32.500 -0.050 0.000 0.713 16 K HN 0.223 nan 8.250 nan 0.000 0.439 17 E N 0.120 120.275 120.200 -0.074 0.000 2.118 17 E HA -0.168 4.182 4.350 0.000 0.000 0.195 17 E C 2.132 178.673 176.600 -0.099 0.000 0.992 17 E CA 1.221 57.580 56.400 -0.070 0.000 0.804 17 E CB -0.046 29.631 29.700 -0.039 0.000 0.741 17 E HN 0.205 nan 8.360 nan 0.000 0.458 18 S N 0.589 116.232 115.700 -0.096 0.000 2.359 18 S HA -0.195 4.275 4.470 0.000 0.000 0.223 18 S C 1.976 176.474 174.600 -0.170 0.000 1.039 18 S CA 1.183 59.320 58.200 -0.104 0.000 1.042 18 S CB -0.197 62.953 63.200 -0.083 0.000 0.915 18 S HN 0.198 nan 8.310 nan 0.000 0.439 19 I N 0.646 121.070 120.570 -0.243 0.000 2.252 19 I HA -0.116 4.054 4.170 0.000 0.000 0.245 19 I C 2.142 177.819 176.117 -0.733 0.000 1.102 19 I CA 0.683 61.719 61.300 -0.440 0.000 1.385 19 I CB -0.417 37.318 38.000 -0.442 0.000 1.064 19 I HN 0.142 nan 8.210 nan 0.000 0.414 20 V N 0.282 119.879 119.914 -0.530 0.000 2.287 20 V HA -0.292 3.828 4.120 0.000 0.000 0.248 20 V C 2.543 178.485 176.094 -0.253 0.000 1.053 20 V CA 2.233 64.288 62.300 -0.409 0.000 1.027 20 V CB -0.749 31.012 31.823 -0.103 0.000 0.646 20 V HN 0.386 nan 8.190 nan 0.000 0.447 21 S N 0.054 115.659 115.700 -0.158 0.000 2.407 21 S HA -0.195 4.275 4.470 0.000 0.000 0.235 21 S C 1.843 176.391 174.600 -0.087 0.000 1.036 21 S CA 1.669 59.819 58.200 -0.084 0.000 1.013 21 S CB -0.406 62.757 63.200 -0.062 0.000 0.820 21 S HN 0.483 nan 8.310 nan 0.000 0.476 22 L N -0.296 120.850 121.223 -0.128 0.000 2.095 22 L HA -0.006 4.334 4.340 0.000 0.000 0.204 22 L C 2.138 179.033 176.870 0.043 0.000 1.080 22 L CA 0.841 55.656 54.840 -0.042 0.000 0.759 22 L CB -0.505 41.537 42.059 -0.030 0.000 0.914 22 L HN 0.236 nan 8.230 nan 0.000 0.439 23 F N 0.659 120.424 119.950 -0.308 0.000 2.161 23 F HA -0.238 4.289 4.527 0.000 0.000 0.300 23 F C 2.615 178.004 175.800 -0.686 0.000 1.089 23 F CA 1.197 58.858 58.000 -0.566 0.000 1.282 23 F CB -0.901 37.556 39.000 -0.905 0.000 1.010 23 F HN 0.249 nan 8.300 nan 0.000 0.485 24 E N 0.353 120.369 120.200 -0.308 0.000 2.209 24 E HA -0.193 4.157 4.350 0.000 0.000 0.196 24 E C 1.402 178.008 176.600 0.011 0.000 0.993 24 E CA 0.930 57.301 56.400 -0.048 0.000 0.819 24 E CB 0.120 29.866 29.700 0.076 0.000 0.745 24 E HN 0.205 nan 8.360 nan 0.000 0.477 25 K N -0.759 119.632 120.400 -0.014 0.000 2.374 25 K HA 0.107 4.427 4.320 0.000 0.000 0.196 25 K C 0.728 177.326 176.600 -0.003 0.000 1.023 25 K CA 0.660 56.950 56.287 0.005 0.000 1.103 25 K CB 0.946 33.449 32.500 0.005 0.000 0.848 25 K HN 0.214 nan 8.250 nan 0.000 0.528 26 G N 2.353 111.136 108.800 -0.028 0.000 2.256 26 G HA2 -0.263 3.697 3.960 0.000 0.000 0.272 26 G HA3 -0.263 3.697 3.960 0.000 0.000 0.272 26 G C -0.174 174.704 174.900 -0.038 0.000 1.076 26 G CA 0.423 45.495 45.100 -0.046 0.000 0.882 26 G HN 0.398 nan 8.290 nan 0.000 0.497 27 I N -1.644 118.924 120.570 -0.004 0.000 3.004 27 I HA 0.727 4.896 4.170 0.000 0.000 0.305 27 I C -0.266 175.917 176.117 0.110 0.000 1.312 27 I CA -1.475 59.837 61.300 0.020 0.000 0.992 27 I CB 1.380 39.390 38.000 0.017 0.000 1.282 27 I HN 0.200 nan 8.210 nan 0.000 0.449 28 R N 3.575 124.133 120.500 0.096 0.000 2.923 28 R HA 0.453 4.793 4.340 0.000 0.000 0.252 28 R C 0.263 176.618 176.300 0.092 0.000 1.130 28 R CA -0.765 55.443 56.100 0.180 0.000 1.043 28 R CB 0.926 31.321 30.300 0.159 0.000 1.205 28 R HN 0.598 nan 8.270 nan 0.000 0.495 29 Q N 0.965 120.814 119.800 0.081 0.000 2.077 29 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 29 Q C 1.121 177.138 176.000 0.029 0.000 0.989 29 Q CA 2.262 58.086 55.803 0.034 0.000 0.853 29 Q CB -0.154 28.597 28.738 0.021 0.000 0.907 29 Q HN 0.627 nan 8.270 nan 0.000 0.418 30 D N -1.420 119.001 120.400 0.035 0.000 2.363 30 D HA -0.001 4.639 4.640 0.000 0.000 0.220 30 D C 1.101 177.414 176.300 0.022 0.000 0.994 30 D CA 0.971 54.987 54.000 0.026 0.000 0.890 30 D CB -0.040 40.775 40.800 0.026 0.000 0.906 30 D HN 0.389 nan 8.370 nan 0.000 0.530 31 G N 0.726 109.541 108.800 0.024 0.000 2.176 31 G HA2 -0.289 3.671 3.960 0.000 0.000 0.232 31 G HA3 -0.289 3.671 3.960 0.000 0.000 0.232 31 G C 0.340 175.246 174.900 0.011 0.000 0.986 31 G CA 0.067 45.178 45.100 0.017 0.000 0.643 31 G HN 0.735 nan 8.290 nan 0.000 0.522 32 R N 0.324 120.829 120.500 0.008 0.000 2.583 32 R HA 0.712 5.052 4.340 0.000 0.000 0.268 32 R C 0.274 176.559 176.300 -0.025 0.000 1.101 32 R CA -0.548 55.549 56.100 -0.005 0.000 1.180 32 R CB 1.013 31.310 30.300 -0.005 0.000 1.128 32 R HN 0.172 nan 8.270 nan 0.000 0.568 33 K N 0.476 120.854 120.400 -0.036 0.000 2.120 33 K HA 0.129 4.449 4.320 0.000 0.000 0.245 33 K C 1.303 177.837 176.600 -0.111 0.000 1.024 33 K CA -0.474 55.777 56.287 -0.061 0.000 0.906 33 K CB 0.573 33.048 32.500 -0.042 0.000 1.051 33 K HN 0.485 nan 8.250 nan 0.000 0.491 34 L N 0.773 121.905 121.223 -0.152 0.000 2.265 34 L HA -0.150 4.190 4.340 0.000 0.000 0.215 34 L C 2.003 178.776 176.870 -0.162 0.000 1.117 34 L CA 1.421 56.123 54.840 -0.231 0.000 0.782 34 L CB -0.689 41.225 42.059 -0.242 0.000 0.914 34 L HN 0.833 nan 8.230 nan 0.000 0.441 35 T N -5.894 108.599 114.554 -0.102 0.000 3.054 35 T HA 0.123 4.473 4.350 0.000 0.000 0.255 35 T C 0.475 175.147 174.700 -0.046 0.000 1.035 35 T CA -0.530 61.528 62.100 -0.069 0.000 0.941 35 T CB 0.007 68.852 68.868 -0.038 0.000 1.026 35 T HN -0.040 nan 8.240 nan 0.000 0.533 36 D N 1.227 121.595 120.400 -0.053 0.000 2.304 36 D HA 0.320 4.960 4.640 0.000 0.000 0.247 36 D C -0.678 175.600 176.300 -0.038 0.000 1.089 36 D CA -0.257 53.740 54.000 -0.005 0.000 0.910 36 D CB 0.663 41.462 40.800 -0.003 0.000 1.199 36 D HN 0.269 nan 8.370 nan 0.000 0.426 37 Y N 0.715 121.011 120.300 -0.006 0.000 2.316 37 Y HA 0.221 4.771 4.550 -0.000 0.000 0.324 37 Y C 1.442 177.343 175.900 0.002 0.000 1.267 37 Y CA -0.286 57.815 58.100 0.000 0.000 1.311 37 Y CB 0.922 39.384 38.460 0.004 0.000 1.267 37 Y HN 0.079 nan 8.280 nan 0.000 0.516 38 R N 2.185 122.798 120.500 0.189 0.000 2.726 38 R HA 0.188 4.528 4.340 0.000 0.000 0.272 38 R C -2.393 173.986 176.300 0.131 0.000 1.097 38 R CA -1.515 54.657 56.100 0.120 0.000 1.198 38 R CB -0.300 30.050 30.300 0.084 0.000 1.114 38 R HN 0.385 nan 8.270 nan 0.000 0.550 39 P HA -0.041 nan 4.420 nan 0.000 0.265 39 P C -1.201 176.130 177.300 0.052 0.000 1.193 39 P CA 0.069 63.206 63.100 0.063 0.000 0.765 39 P CB 0.449 32.176 31.700 0.045 0.000 0.823 40 L N 2.980 124.230 121.223 0.045 0.000 2.325 40 L HA 0.515 4.855 4.340 0.000 0.000 0.281 40 L C -0.529 176.328 176.870 -0.022 0.000 1.004 40 L CA 0.067 54.901 54.840 -0.009 0.000 0.823 40 L CB 1.520 43.552 42.059 -0.045 0.000 1.236 40 L HN 0.160 nan 8.230 nan 0.000 0.415 41 S N 5.713 121.359 115.700 -0.090 0.000 2.472 41 S HA 0.750 5.220 4.470 0.000 0.000 0.303 41 S C -0.608 173.833 174.600 -0.265 0.000 1.099 41 S CA -0.420 57.725 58.200 -0.092 0.000 1.077 41 S CB 1.047 64.228 63.200 -0.033 0.000 1.031 41 S HN 0.517 nan 8.310 nan 0.000 0.487 42 I N 2.553 122.918 120.570 -0.341 0.000 2.478 42 I HA 0.301 4.471 4.170 0.000 0.000 0.287 42 I C -0.628 175.476 176.117 -0.023 0.000 1.042 42 I CA -0.452 60.694 61.300 -0.257 0.000 1.067 42 I CB 2.294 40.040 38.000 -0.423 0.000 1.233 42 I HN 0.417 nan 8.210 nan 0.000 0.431 43 T N 6.935 121.479 114.554 -0.017 0.000 2.772 43 T HA 0.531 4.881 4.350 0.000 0.000 0.288 43 T C 0.001 174.748 174.700 0.079 0.000 0.994 43 T CA -0.444 61.688 62.100 0.053 0.000 0.951 43 T CB 0.794 69.701 68.868 0.065 0.000 0.933 43 T HN 0.263 nan 8.240 nan 0.000 0.447 44 L N 2.514 123.791 121.223 0.089 0.000 2.418 44 L HA 0.345 4.685 4.340 0.000 0.000 0.265 44 L C 0.935 177.867 176.870 0.104 0.000 1.143 44 L CA -0.339 54.554 54.840 0.087 0.000 0.809 44 L CB 0.272 42.374 42.059 0.071 0.000 1.124 44 L HN 0.709 nan 8.230 nan 0.000 0.456 45 D N -0.077 120.380 120.400 0.095 0.000 2.772 45 D HA -0.303 4.337 4.640 0.000 0.000 0.233 45 D C 0.538 176.890 176.300 0.087 0.000 1.143 45 D CA 0.764 54.809 54.000 0.075 0.000 0.700 45 D CB -0.844 39.983 40.800 0.045 0.000 1.076 45 D HN 0.571 nan 8.370 nan 0.000 0.430 46 Y N 0.136 120.442 120.300 0.010 0.000 2.263 46 Y HA 0.237 4.787 4.550 -0.000 0.000 0.292 46 Y C 1.290 177.189 175.900 -0.000 0.000 1.130 46 Y CA 1.475 59.578 58.100 0.005 0.000 1.179 46 Y CB 0.150 38.613 38.460 0.004 0.000 0.998 46 Y HN 0.231 nan 8.280 nan 0.000 0.532 47 A N 1.459 124.311 122.820 0.053 0.000 2.366 47 A HA 0.279 4.599 4.320 0.000 0.000 0.322 47 A C 0.961 178.526 177.584 -0.032 0.000 1.397 47 A CA -0.674 51.348 52.037 -0.026 0.000 0.984 47 A CB 0.197 19.225 19.000 0.045 0.000 1.149 47 A HN 0.265 nan 8.150 nan 0.000 0.540 48 K N 1.957 122.312 120.400 -0.075 0.000 2.097 48 K HA -0.112 4.208 4.320 0.000 0.000 0.206 48 K C 1.086 177.680 176.600 -0.010 0.000 1.049 48 K CA 1.509 57.771 56.287 -0.042 0.000 0.933 48 K CB -0.053 32.410 32.500 -0.060 0.000 0.717 48 K HN 0.666 nan 8.250 nan 0.000 0.442 49 K N 0.632 121.021 120.400 -0.018 0.000 2.487 49 K HA 0.107 4.427 4.320 0.000 0.000 0.192 49 K C 0.361 176.971 176.600 0.017 0.000 1.027 49 K CA -0.148 56.136 56.287 -0.005 0.000 1.054 49 K CB 0.282 32.769 32.500 -0.022 0.000 0.824 49 K HN 0.093 nan 8.250 nan 0.000 0.510 50 A N 0.806 123.641 122.820 0.025 0.000 2.322 50 A HA 0.089 4.409 4.320 0.000 0.000 0.269 50 A C 0.202 177.830 177.584 0.073 0.000 1.094 50 A CA -0.476 51.590 52.037 0.048 0.000 0.807 50 A CB 0.426 19.454 19.000 0.046 0.000 1.047 50 A HN 0.088 nan 8.150 nan 0.000 0.487 51 D N 0.456 120.910 120.400 0.089 0.000 2.178 51 D HA 0.183 4.823 4.640 0.000 0.000 0.202 51 D C 0.873 177.181 176.300 0.014 0.000 0.974 51 D CA 2.060 56.113 54.000 0.088 0.000 0.841 51 D CB 0.093 40.939 40.800 0.077 0.000 0.953 51 D HN 0.754 nan 8.370 nan 0.000 0.478 52 G N -1.147 107.667 108.800 0.023 0.000 2.742 52 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 52 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 52 G C -1.266 173.662 174.900 0.046 0.000 1.436 52 G CA -0.322 44.789 45.100 0.019 0.000 0.928 52 G HN 0.112 nan 8.290 nan 0.000 0.520 53 S N -0.926 114.809 115.700 0.059 0.000 2.565 53 S HA 0.936 5.406 4.470 0.000 0.000 0.269 53 S C -0.796 173.857 174.600 0.088 0.000 1.153 53 S CA -0.221 58.027 58.200 0.080 0.000 0.835 53 S CB 1.777 65.034 63.200 0.095 0.000 1.122 53 S HN 2.436 nan 8.310 nan 0.000 0.462 54 A N 0.855 123.725 122.820 0.083 0.000 2.488 54 A HA 0.726 5.046 4.320 0.000 0.000 0.295 54 A C -1.658 175.934 177.584 0.013 0.000 1.045 54 A CA -0.580 51.490 52.037 0.055 0.000 0.703 54 A CB 1.450 20.470 19.000 0.033 0.000 1.271 54 A HN 1.239 nan 8.150 nan 0.000 0.400 55 L N 3.198 124.394 121.223 -0.045 0.000 2.257 55 L HA 0.646 4.986 4.340 0.000 0.000 0.290 55 L C -0.864 175.920 176.870 -0.144 0.000 1.044 55 L CA -0.169 54.565 54.840 -0.176 0.000 0.810 55 L CB 1.314 43.096 42.059 -0.462 0.000 1.193 55 L HN 0.441 nan 8.230 nan 0.000 0.425 56 V N 5.667 125.509 119.914 -0.121 0.000 2.370 56 V HA 0.429 4.549 4.120 0.000 0.000 0.283 56 V C -0.142 175.888 176.094 -0.106 0.000 1.023 56 V CA -0.760 61.468 62.300 -0.119 0.000 0.857 56 V CB 1.437 33.203 31.823 -0.095 0.000 0.985 56 V HN 0.633 nan 8.190 nan 0.000 0.443 57 K N 5.052 125.391 120.400 -0.102 0.000 2.367 57 K HA 0.558 4.878 4.320 0.000 0.000 0.263 57 K C -1.110 175.462 176.600 -0.046 0.000 1.000 57 K CA -0.640 55.606 56.287 -0.067 0.000 0.891 57 K CB 1.759 34.225 32.500 -0.056 0.000 1.117 57 K HN 0.423 nan 8.250 nan 0.000 0.443 58 L N 3.425 124.633 121.223 -0.025 0.000 2.324 58 L HA 0.391 4.731 4.340 0.000 0.000 0.274 58 L C 0.574 177.460 176.870 0.027 0.000 1.012 58 L CA 0.702 55.551 54.840 0.015 0.000 0.859 58 L CB 0.603 42.685 42.059 0.039 0.000 1.224 58 L HN 0.895 nan 8.230 nan 0.000 0.429 59 G N 3.470 112.291 108.800 0.034 0.000 2.622 59 G HA2 -0.433 3.527 3.960 0.000 0.000 0.307 59 G HA3 -0.433 3.527 3.960 0.000 0.000 0.307 59 G C 0.692 175.602 174.900 0.016 0.000 1.226 59 G CA 0.698 45.815 45.100 0.028 0.000 0.997 59 G HN 1.124 nan 8.290 nan 0.000 0.551 60 T N -1.817 112.748 114.554 0.018 0.000 3.086 60 T HA 0.435 4.785 4.350 0.000 0.000 0.250 60 T C 0.936 175.641 174.700 0.009 0.000 1.074 60 T CA 1.339 63.449 62.100 0.017 0.000 0.988 60 T CB 0.008 68.894 68.868 0.029 0.000 0.988 60 T HN 0.734 nan 8.240 nan 0.000 0.530 61 T N 3.274 117.824 114.554 -0.008 0.000 2.832 61 T HA 0.507 4.857 4.350 0.000 0.000 0.296 61 T C -0.307 174.367 174.700 -0.044 0.000 0.968 61 T CA -0.172 61.904 62.100 -0.040 0.000 1.107 61 T CB 0.722 69.543 68.868 -0.079 0.000 0.916 61 T HN 0.294 nan 8.240 nan 0.000 0.517 62 M N 3.483 123.056 119.600 -0.045 0.000 2.321 62 M HA 0.499 4.979 4.480 0.000 0.000 0.315 62 M C -1.242 175.030 176.300 -0.047 0.000 1.052 62 M CA -0.851 54.418 55.300 -0.052 0.000 0.936 62 M CB 2.057 34.628 32.600 -0.049 0.000 1.639 62 M HN 0.287 nan 8.290 nan 0.000 0.433 63 V N 4.443 124.327 119.914 -0.052 0.000 2.531 63 V HA 0.467 4.587 4.120 0.000 0.000 0.301 63 V C -1.050 175.033 176.094 -0.017 0.000 1.034 63 V CA -0.820 61.467 62.300 -0.021 0.000 0.865 63 V CB 2.138 33.946 31.823 -0.025 0.000 0.995 63 V HN 0.689 nan 8.190 nan 0.000 0.424 64 L N 4.944 126.187 121.223 0.034 0.000 2.280 64 L HA 0.905 5.245 4.340 0.000 0.000 0.287 64 L C 0.184 177.120 176.870 0.111 0.000 1.023 64 L CA -0.029 54.837 54.840 0.044 0.000 0.819 64 L CB 1.027 43.111 42.059 0.041 0.000 1.212 64 L HN 0.780 nan 8.230 nan 0.000 0.420 65 A N 3.541 126.414 122.820 0.088 0.000 2.324 65 A HA 0.914 5.234 4.320 0.000 0.000 0.330 65 A C -0.069 177.577 177.584 0.104 0.000 1.165 65 A CA 0.053 52.156 52.037 0.110 0.000 0.813 65 A CB 1.124 20.173 19.000 0.082 0.000 1.197 65 A HN 0.919 nan 8.150 nan 0.000 0.484 66 G N 0.370 109.241 108.800 0.117 0.000 2.682 66 G HA2 0.620 4.580 3.960 0.000 0.000 0.300 66 G HA3 0.620 4.580 3.960 0.000 0.000 0.300 66 G C -0.490 174.476 174.900 0.110 0.000 1.391 66 G CA 0.044 45.202 45.100 0.097 0.000 0.990 66 G HN 1.146 nan 8.290 nan 0.000 0.501 67 T N -1.339 113.270 114.554 0.092 0.000 2.925 67 T HA 0.796 5.146 4.350 0.000 0.000 0.285 67 T C -0.587 174.184 174.700 0.119 0.000 1.021 67 T CA -0.880 61.284 62.100 0.107 0.000 1.042 67 T CB 2.436 71.339 68.868 0.058 0.000 1.037 67 T HN 0.420 nan 8.240 nan 0.000 0.481 68 K N 1.217 121.725 120.400 0.180 0.000 2.535 68 K HA 0.645 4.965 4.320 0.000 0.000 0.250 68 K C -1.852 174.923 176.600 0.292 0.000 0.948 68 K CA -0.611 55.794 56.287 0.197 0.000 0.796 68 K CB 1.439 34.033 32.500 0.156 0.000 1.216 68 K HN 0.502 nan 8.250 nan 0.000 0.432 69 L N 2.773 124.140 121.223 0.239 0.000 2.307 69 L HA 0.537 4.877 4.340 0.000 0.000 0.284 69 L C -0.532 176.627 176.870 0.482 0.000 1.023 69 L CA 0.016 55.026 54.840 0.283 0.000 0.810 69 L CB 1.624 43.656 42.059 -0.046 0.000 1.231 69 L HN 0.633 nan 8.230 nan 0.000 0.423 70 E N 2.870 123.416 120.200 0.576 0.000 2.340 70 E HA 0.503 4.853 4.350 0.000 0.000 0.273 70 E C -1.167 175.614 176.600 0.301 0.000 0.891 70 E CA -0.763 55.910 56.400 0.454 0.000 0.757 70 E CB 2.665 32.613 29.700 0.412 0.000 1.231 70 E HN 0.370 nan 8.360 nan 0.000 0.439 71 I N 2.334 122.931 120.570 0.045 0.000 2.371 71 I HA 0.206 4.376 4.170 0.000 0.000 0.290 71 I C -0.306 175.760 176.117 -0.084 0.000 1.028 71 I CA 0.142 61.323 61.300 -0.198 0.000 1.345 71 I CB 0.571 38.360 38.000 -0.352 0.000 1.407 71 I HN 0.282 nan 8.210 nan 0.000 0.501 72 D N 4.729 125.061 120.400 -0.113 0.000 2.547 72 D HA 0.330 4.970 4.640 0.000 0.000 0.231 72 D C -0.141 176.081 176.300 -0.130 0.000 1.099 72 D CA -0.521 53.427 54.000 -0.086 0.000 0.901 72 D CB 1.832 42.582 40.800 -0.083 0.000 1.478 72 D HN 0.397 nan 8.370 nan 0.000 0.471 73 K N 1.624 121.966 120.400 -0.097 0.000 2.401 73 K HA 0.359 4.679 4.320 0.000 0.000 0.278 73 K C -2.258 174.242 176.600 -0.167 0.000 1.018 73 K CA -0.985 55.243 56.287 -0.098 0.000 0.981 73 K CB -0.653 31.822 32.500 -0.043 0.000 0.933 73 K HN 0.264 nan 8.250 nan 0.000 0.477 74 P HA 0.139 nan 4.420 nan 0.000 0.273 74 P C -0.778 176.416 177.300 -0.177 0.000 1.250 74 P CA -0.413 62.534 63.100 -0.256 0.000 0.793 74 P CB 0.173 31.787 31.700 -0.144 0.000 1.011 75 Y N -1.108 119.177 120.300 -0.024 0.000 2.411 75 Y HA 0.202 4.752 4.550 -0.000 0.000 0.333 75 Y C 2.352 178.242 175.900 -0.016 0.000 1.186 75 Y CA 0.260 58.348 58.100 -0.019 0.000 1.381 75 Y CB -1.024 37.422 38.460 -0.022 0.000 1.273 75 Y HN 0.541 nan 8.280 nan 0.000 0.546 76 E N 1.517 121.818 120.200 0.169 0.000 2.097 76 E HA -0.247 4.103 4.350 0.000 0.000 0.196 76 E C 1.752 178.396 176.600 0.074 0.000 1.000 76 E CA 1.795 58.245 56.400 0.084 0.000 0.804 76 E CB -1.431 28.302 29.700 0.056 0.000 0.740 76 E HN 0.858 nan 8.360 nan 0.000 0.454 77 D N 0.007 120.458 120.400 0.086 0.000 2.384 77 D HA 0.070 4.710 4.640 0.000 0.000 0.222 77 D C 1.402 177.746 176.300 0.074 0.000 0.976 77 D CA 1.695 55.730 54.000 0.059 0.000 0.915 77 D CB -0.516 40.298 40.800 0.023 0.000 0.896 77 D HN 0.811 nan 8.370 nan 0.000 0.523 78 T N -3.983 110.632 114.554 0.102 0.000 3.365 78 T HA 0.441 4.791 4.350 0.000 0.000 0.290 78 T C -2.752 171.969 174.700 0.034 0.000 0.941 78 T CA -0.672 61.470 62.100 0.070 0.000 1.522 78 T CB 1.533 70.457 68.868 0.094 0.000 0.865 78 T HN -0.039 nan 8.240 nan 0.000 0.572 79 P HA 0.130 nan 4.420 nan 0.000 0.225 79 P C 0.466 177.755 177.300 -0.018 0.000 1.156 79 P CA 0.557 63.657 63.100 -0.001 0.000 0.787 79 P CB 0.158 31.860 31.700 0.003 0.000 0.802 80 N N 0.003 118.695 118.700 -0.013 0.000 2.541 80 N HA 0.173 4.913 4.740 0.000 0.000 0.297 80 N C -0.339 175.160 175.510 -0.018 0.000 1.503 80 N CA 0.074 53.114 53.050 -0.017 0.000 0.919 80 N CB 0.704 39.185 38.487 -0.010 0.000 1.305 80 N HN 0.276 nan 8.380 nan 0.000 0.501 81 Q N -0.585 119.197 119.800 -0.030 0.000 2.315 81 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 81 Q C 0.091 176.054 176.000 -0.061 0.000 1.053 81 Q CA -0.826 54.958 55.803 -0.032 0.000 0.817 81 Q CB 2.550 31.277 28.738 -0.018 0.000 1.326 81 Q HN 0.269 nan 8.270 nan 0.000 0.423 82 G N 1.550 110.325 108.800 -0.041 0.000 2.653 82 G HA2 0.214 4.174 3.960 0.000 0.000 0.265 82 G HA3 0.214 4.174 3.960 0.000 0.000 0.265 82 G C -0.319 174.527 174.900 -0.088 0.000 1.237 82 G CA -0.304 44.767 45.100 -0.048 0.000 0.946 82 G HN 0.541 nan 8.290 nan 0.000 0.522 83 N N -0.847 117.782 118.700 -0.118 0.000 2.314 83 N HA 0.438 5.178 4.740 0.000 0.000 0.304 83 N C -1.398 174.026 175.510 -0.142 0.000 1.073 83 N CA -0.534 52.425 53.050 -0.151 0.000 0.822 83 N CB 2.455 40.784 38.487 -0.264 0.000 1.280 83 N HN 0.321 nan 8.380 nan 0.000 0.489 84 L N 2.137 123.292 121.223 -0.114 0.000 2.325 84 L HA 0.625 4.965 4.340 0.000 0.000 0.281 84 L C -1.280 175.508 176.870 -0.137 0.000 1.004 84 L CA -0.402 54.369 54.840 -0.116 0.000 0.823 84 L CB 0.854 42.877 42.059 -0.060 0.000 1.236 84 L HN 0.485 nan 8.230 nan 0.000 0.415 85 I N 6.030 126.482 120.570 -0.197 0.000 2.411 85 I HA 0.418 4.588 4.170 0.000 0.000 0.284 85 I C -0.776 175.344 176.117 0.006 0.000 1.012 85 I CA -0.738 60.471 61.300 -0.152 0.000 1.119 85 I CB 1.850 39.613 38.000 -0.395 0.000 1.261 85 I HN 0.249 nan 8.210 nan 0.000 0.448 86 V N 5.384 125.318 119.914 0.034 0.000 2.472 86 V HA 0.454 4.574 4.120 0.000 0.000 0.290 86 V C -0.338 175.807 176.094 0.085 0.000 1.037 86 V CA -0.568 61.772 62.300 0.066 0.000 0.908 86 V CB 1.755 33.601 31.823 0.038 0.000 0.985 86 V HN 0.770 nan 8.190 nan 0.000 0.454 87 N N 2.749 121.509 118.700 0.101 0.000 2.336 87 N HA 0.643 5.383 4.740 0.000 0.000 0.290 87 N C -1.644 173.878 175.510 0.019 0.000 1.058 87 N CA -0.344 52.753 53.050 0.078 0.000 0.865 87 N CB 2.182 40.749 38.487 0.133 0.000 1.581 87 N HN 0.383 nan 8.380 nan 0.000 0.480 88 V N 2.301 122.195 119.914 -0.034 0.000 2.604 88 V HA 0.504 4.624 4.120 0.000 0.000 0.305 88 V C -0.653 175.329 176.094 -0.188 0.000 1.043 88 V CA -0.626 61.617 62.300 -0.095 0.000 0.888 88 V CB 1.743 33.538 31.823 -0.046 0.000 0.995 88 V HN 0.644 nan 8.190 nan 0.000 0.429 89 E N 4.625 124.610 120.200 -0.358 0.000 2.224 89 E HA 0.545 4.895 4.350 0.000 0.000 0.265 89 E C -1.447 175.022 176.600 -0.217 0.000 0.878 89 E CA -0.670 55.500 56.400 -0.383 0.000 0.759 89 E CB 2.712 31.955 29.700 -0.761 0.000 1.164 89 E HN 0.487 nan 8.360 nan 0.000 0.414 90 L N 4.010 125.186 121.223 -0.079 0.000 2.289 90 L HA 0.363 4.703 4.340 0.000 0.000 0.285 90 L C 0.927 177.818 176.870 0.035 0.000 1.049 90 L CA -0.263 54.592 54.840 0.025 0.000 0.804 90 L CB 0.794 42.908 42.059 0.092 0.000 1.195 90 L HN 0.521 nan 8.230 nan 0.000 0.428 91 L N 0.800 122.069 121.223 0.076 0.000 2.547 91 L HA 0.264 4.604 4.340 0.000 0.000 0.218 91 L C -0.940 175.973 176.870 0.072 0.000 1.048 91 L CA -0.429 54.460 54.840 0.080 0.000 0.859 91 L CB -1.181 40.947 42.059 0.116 0.000 1.128 91 L HN 0.543 nan 8.230 nan 0.000 0.483 105 E N -1.567 118.636 120.200 0.005 0.000 1.603 105 E HA -0.032 4.318 4.350 0.000 0.000 0.238 105 E C 0.397 177.003 176.600 0.010 0.000 1.062 105 E CA 0.265 56.668 56.400 0.006 0.000 1.490 105 E CB -0.897 28.806 29.700 0.004 0.000 4.197 105 E HN 0.196 nan 8.360 nan 0.000 0.849 106 N N 1.375 120.086 118.700 0.017 0.000 2.188 106 N HA -0.069 4.671 4.740 0.000 0.000 0.184 106 N C 1.744 177.270 175.510 0.028 0.000 1.018 106 N CA 1.374 54.442 53.050 0.031 0.000 0.858 106 N CB -0.056 38.464 38.487 0.055 0.000 0.989 106 N HN 0.281 nan 8.380 nan 0.000 0.426 107 A N 1.570 124.401 122.820 0.019 0.000 1.902 107 A HA -0.063 4.257 4.320 0.000 0.000 0.217 107 A C 2.301 179.885 177.584 -0.001 0.000 1.181 107 A CA 0.856 52.895 52.037 0.003 0.000 0.623 107 A CB -0.562 18.429 19.000 -0.014 0.000 0.818 107 A HN 0.147 nan 8.150 nan 0.000 0.443 108 I N -0.761 119.811 120.570 0.003 0.000 2.202 108 I HA -0.238 3.932 4.170 0.000 0.000 0.242 108 I C 2.581 178.700 176.117 0.004 0.000 1.091 108 I CA 1.648 62.951 61.300 0.004 0.000 1.368 108 I CB -0.293 37.711 38.000 0.005 0.000 1.058 108 I HN 0.510 nan 8.210 nan 0.000 0.410 109 E N 1.300 121.503 120.200 0.004 0.000 2.049 109 E HA -0.258 4.092 4.350 0.000 0.000 0.198 109 E C 2.364 178.965 176.600 0.000 0.000 1.007 109 E CA 1.591 57.992 56.400 0.001 0.000 0.809 109 E CB -0.101 29.601 29.700 0.003 0.000 0.749 109 E HN 0.423 nan 8.360 nan 0.000 0.450 110 L N 0.424 121.649 121.223 0.004 0.000 1.989 110 L HA -0.223 4.117 4.340 0.000 0.000 0.211 110 L C 2.768 179.638 176.870 0.001 0.000 1.071 110 L CA 1.339 56.179 54.840 0.001 0.000 0.749 110 L CB -0.576 41.482 42.059 -0.001 0.000 0.890 110 L HN 0.220 nan 8.230 nan 0.000 0.431 111 A N 0.082 122.904 122.820 0.003 0.000 1.892 111 A HA -0.249 4.071 4.320 0.000 0.000 0.218 111 A C 2.384 179.974 177.584 0.010 0.000 1.188 111 A CA 1.918 53.961 52.037 0.010 0.000 0.631 111 A CB -0.559 18.449 19.000 0.014 0.000 0.822 111 A HN 0.371 nan 8.150 nan 0.000 0.447 112 R N -0.947 119.556 120.500 0.005 0.000 2.090 112 R HA -0.026 4.314 4.340 0.000 0.000 0.228 112 R C 2.053 178.352 176.300 -0.002 0.000 1.110 112 R CA 1.280 57.381 56.100 0.002 0.000 0.973 112 R CB -0.517 29.782 30.300 -0.002 0.000 0.869 112 R HN 0.410 nan 8.270 nan 0.000 0.440 113 V N 0.628 120.539 119.914 -0.005 0.000 2.307 113 V HA -0.204 3.916 4.120 0.000 0.000 0.245 113 V C 2.389 178.482 176.094 -0.003 0.000 1.045 113 V CA 1.522 63.815 62.300 -0.011 0.000 1.024 113 V CB -0.309 31.504 31.823 -0.018 0.000 0.651 113 V HN 0.093 nan 8.190 nan 0.000 0.449 114 V N 0.511 120.428 119.914 0.005 0.000 2.287 114 V HA -0.322 3.798 4.120 0.000 0.000 0.248 114 V C 2.460 178.564 176.094 0.017 0.000 1.053 114 V CA 2.457 64.766 62.300 0.014 0.000 1.027 114 V CB -0.716 31.118 31.823 0.018 0.000 0.646 114 V HN 0.694 nan 8.190 nan 0.000 0.447 115 D N -0.018 120.390 120.400 0.013 0.000 2.103 115 D HA -0.249 4.391 4.640 0.000 0.000 0.190 115 D C 2.381 178.687 176.300 0.010 0.000 0.997 115 D CA 1.871 55.878 54.000 0.011 0.000 0.833 115 D CB -0.107 40.697 40.800 0.007 0.000 0.961 115 D HN 0.317 nan 8.370 nan 0.000 0.447 116 R N -0.024 120.479 120.500 0.006 0.000 2.096 116 R HA -0.150 4.190 4.340 0.000 0.000 0.240 116 R C 2.659 178.966 176.300 0.012 0.000 1.139 116 R CA 1.935 58.038 56.100 0.005 0.000 0.952 116 R CB -0.283 30.015 30.300 -0.004 0.000 0.854 116 R HN 0.292 nan 8.270 nan 0.000 0.436 117 S N 0.175 115.884 115.700 0.014 0.000 2.406 117 S HA -0.059 4.411 4.470 0.000 0.000 0.228 117 S C 2.013 176.643 174.600 0.050 0.000 1.020 117 S CA 0.718 58.934 58.200 0.026 0.000 0.965 117 S CB -0.260 62.952 63.200 0.021 0.000 0.798 117 S HN 0.246 nan 8.310 nan 0.000 0.488 118 L N 0.526 121.775 121.223 0.043 0.000 2.109 118 L HA 0.110 4.450 4.340 0.000 0.000 0.207 118 L C 3.158 180.048 176.870 0.033 0.000 1.086 118 L CA 1.288 56.155 54.840 0.046 0.000 0.760 118 L CB -0.378 41.699 42.059 0.029 0.000 0.910 118 L HN 0.315 nan 8.230 nan 0.000 0.437 119 R N 0.120 120.633 120.500 0.022 0.000 2.055 119 R HA -0.118 4.222 4.340 0.000 0.000 0.226 119 R C 1.847 178.161 176.300 0.023 0.000 1.135 119 R CA 1.466 57.574 56.100 0.013 0.000 0.959 119 R CB 0.004 30.309 30.300 0.007 0.000 0.854 119 R HN 0.262 nan 8.270 nan 0.000 0.431 120 D N 0.154 120.571 120.400 0.029 0.000 2.178 120 D HA -0.120 4.520 4.640 0.000 0.000 0.202 120 D C 1.852 178.187 176.300 0.060 0.000 0.974 120 D CA 1.641 55.661 54.000 0.034 0.000 0.841 120 D CB -0.118 40.697 40.800 0.025 0.000 0.953 120 D HN 0.314 nan 8.370 nan 0.000 0.478 121 S N 0.176 115.928 115.700 0.087 0.000 2.453 121 S HA -0.080 4.390 4.470 0.000 0.000 0.231 121 S C 0.965 175.673 174.600 0.179 0.000 1.005 121 S CA 0.206 58.504 58.200 0.164 0.000 0.949 121 S CB -0.139 63.196 63.200 0.226 0.000 0.774 121 S HN 0.134 nan 8.310 nan 0.000 0.510 122 K N 0.257 120.702 120.400 0.075 0.000 3.096 122 K HA -0.215 4.105 4.320 0.000 0.000 0.266 122 K C 1.063 177.594 176.600 -0.116 0.000 1.043 122 K CA 0.415 56.699 56.287 -0.005 0.000 0.758 122 K CB -1.903 30.596 32.500 -0.002 0.000 1.260 122 K HN 0.605 nan 8.250 nan 0.000 0.481 123 A N 0.250 123.036 122.820 -0.058 0.000 1.898 123 A HA -0.062 4.258 4.320 0.000 0.000 0.216 123 A C 0.926 178.381 177.584 -0.216 0.000 1.181 123 A CA 0.930 52.858 52.037 -0.183 0.000 0.620 123 A CB 0.100 19.152 19.000 0.088 0.000 0.819 123 A HN 0.318 nan 8.150 nan 0.000 0.442 124 L N 0.463 121.610 121.223 -0.127 0.000 2.282 124 L HA 0.485 4.825 4.340 0.000 0.000 0.288 124 L C -1.055 175.748 176.870 -0.112 0.000 1.033 124 L CA -0.651 54.106 54.840 -0.137 0.000 0.807 124 L CB 1.312 43.308 42.059 -0.105 0.000 1.209 124 L HN 0.148 nan 8.230 nan 0.000 0.423 125 D N 4.262 124.590 120.400 -0.120 0.000 2.396 125 D HA 0.177 4.817 4.640 0.000 0.000 0.225 125 D C 1.015 177.280 176.300 -0.059 0.000 1.121 125 D CA -0.011 53.937 54.000 -0.086 0.000 0.853 125 D CB 0.709 41.454 40.800 -0.090 0.000 1.043 125 D HN 0.634 nan 8.370 nan 0.000 0.500 126 L N 2.492 123.689 121.223 -0.043 0.000 2.201 126 L HA -0.119 4.221 4.340 0.000 0.000 0.212 126 L C 2.333 179.193 176.870 -0.016 0.000 1.105 126 L CA 1.372 56.194 54.840 -0.029 0.000 0.775 126 L CB -0.538 41.506 42.059 -0.026 0.000 0.913 126 L HN 0.500 nan 8.230 nan 0.000 0.440 127 T N -3.614 110.930 114.554 -0.018 0.000 3.035 127 T HA -0.132 4.218 4.350 0.000 0.000 0.268 127 T C 1.580 176.277 174.700 -0.005 0.000 1.109 127 T CA 0.644 62.737 62.100 -0.011 0.000 1.119 127 T CB -0.130 68.731 68.868 -0.012 0.000 0.900 127 T HN 0.257 nan 8.240 nan 0.000 0.503 128 K N 0.429 120.825 120.400 -0.007 0.000 2.417 128 K HA 0.349 4.669 4.320 0.000 0.000 0.196 128 K C 1.069 177.694 176.600 0.042 0.000 1.023 128 K CA -0.024 56.266 56.287 0.004 0.000 1.122 128 K CB 0.057 32.545 32.500 -0.019 0.000 0.850 128 K HN 0.388 nan 8.250 nan 0.000 0.521 129 L N 1.013 122.272 121.223 0.060 0.000 2.628 129 L HA 0.113 4.453 4.340 0.000 0.000 0.229 129 L C 0.115 177.073 176.870 0.146 0.000 1.137 129 L CA -0.212 54.726 54.840 0.164 0.000 0.909 129 L CB 0.546 42.688 42.059 0.140 0.000 1.137 129 L HN -0.141 nan 8.230 nan 0.000 0.470 130 V N 0.768 120.715 119.914 0.054 0.000 2.614 130 V HA 0.054 4.174 4.120 0.000 0.000 0.291 130 V C 1.084 177.170 176.094 -0.013 0.000 1.049 130 V CA 0.347 62.643 62.300 -0.006 0.000 1.038 130 V CB 1.684 33.496 31.823 -0.017 0.000 0.980 130 V HN 0.158 nan 8.190 nan 0.000 0.481 131 I N 2.651 123.168 120.570 -0.088 0.000 4.056 131 I HA 0.268 4.438 4.170 0.000 0.000 0.232 131 I C 1.313 177.385 176.117 -0.075 0.000 1.031 131 I CA 0.730 61.968 61.300 -0.103 0.000 1.571 131 I CB -0.122 37.735 38.000 -0.239 0.000 1.470 131 I HN 0.674 nan 8.210 nan 0.000 0.463 132 E N 2.849 122.993 120.200 -0.093 0.000 2.134 132 E HA 0.415 4.765 4.350 0.000 0.000 0.278 132 E C -2.576 173.987 176.600 -0.061 0.000 0.959 132 E CA -2.311 54.050 56.400 -0.065 0.000 0.783 132 E CB -0.223 29.439 29.700 -0.064 0.000 1.095 132 E HN 0.073 nan 8.360 nan 0.000 0.399 133 P HA 0.192 nan 4.420 nan 0.000 0.264 133 P C 1.254 178.531 177.300 -0.038 0.000 1.193 133 P CA 1.748 64.826 63.100 -0.038 0.000 0.763 133 P CB 1.163 32.848 31.700 -0.025 0.000 0.810 134 G N 1.534 110.310 108.800 -0.040 0.000 2.353 134 G HA2 -0.430 3.530 3.960 0.000 0.000 0.258 134 G HA3 -0.430 3.530 3.960 0.000 0.000 0.258 134 G C 1.292 176.167 174.900 -0.043 0.000 1.013 134 G CA 1.080 46.160 45.100 -0.035 0.000 0.622 134 G HN 0.788 nan 8.290 nan 0.000 0.535 135 K N -0.397 119.972 120.400 -0.052 0.000 2.063 135 K HA 0.684 5.004 4.320 0.000 0.000 0.204 135 K C 1.429 177.978 176.600 -0.085 0.000 1.039 135 K CA 2.149 58.400 56.287 -0.059 0.000 0.957 135 K CB -0.287 32.180 32.500 -0.055 0.000 0.764 135 K HN 2.076 nan 8.250 nan 0.000 0.447 136 S N -0.618 115.016 115.700 -0.110 0.000 2.572 136 S HA 0.604 5.074 4.470 0.000 0.000 0.274 136 S C -0.545 173.936 174.600 -0.197 0.000 1.150 136 S CA -0.151 57.954 58.200 -0.159 0.000 0.944 136 S CB 0.959 64.050 63.200 -0.181 0.000 1.071 136 S HN 1.106 nan 8.310 nan 0.000 0.479 137 V N -1.076 118.705 119.914 -0.221 0.000 3.102 137 V HA 0.794 4.914 4.120 0.000 0.000 0.312 137 V C -1.249 174.705 176.094 -0.233 0.000 1.135 137 V CA -1.526 60.650 62.300 -0.207 0.000 1.022 137 V CB 0.906 32.648 31.823 -0.135 0.000 1.056 137 V HN 0.991 nan 8.190 nan 0.000 0.436 138 W N 0.607 121.867 121.300 -0.066 0.000 2.287 138 W HA 0.594 5.254 4.660 -0.000 0.000 0.313 138 W C 0.384 176.843 176.519 -0.099 0.000 1.267 138 W CA 0.051 57.364 57.345 -0.054 0.000 1.201 138 W CB 1.328 30.765 29.460 -0.039 0.000 1.196 138 W HN 0.616 nan 8.180 nan 0.000 0.536 139 T N 3.345 118.018 114.554 0.199 0.000 2.767 139 T HA 0.335 4.685 4.350 0.000 0.000 0.284 139 T C -0.457 174.251 174.700 0.012 0.000 0.973 139 T CA -0.615 61.468 62.100 -0.029 0.000 0.996 139 T CB 0.890 69.661 68.868 -0.162 0.000 0.927 139 T HN 0.055 nan 8.240 nan 0.000 0.456 140 V N 4.405 124.258 119.914 -0.101 0.000 2.304 140 V HA 0.267 4.387 4.120 0.000 0.000 0.269 140 V C -0.657 175.382 176.094 -0.091 0.000 1.036 140 V CA -1.078 61.200 62.300 -0.036 0.000 0.840 140 V CB 0.101 31.899 31.823 -0.042 0.000 1.036 140 V HN 0.847 nan 8.190 nan 0.000 0.466 141 W N 5.612 126.949 121.300 0.062 0.000 2.388 141 W HA 0.518 5.178 4.660 0.000 0.000 0.308 141 W C -0.165 176.387 176.519 0.055 0.000 1.263 141 W CA -0.463 56.920 57.345 0.064 0.000 1.286 141 W CB 0.821 30.325 29.460 0.073 0.000 1.294 141 W HN 0.374 nan 8.180 nan 0.000 0.493 142 L N 5.654 127.022 121.223 0.242 0.000 2.276 142 L HA 0.422 4.762 4.340 0.000 0.000 0.286 142 L C -0.684 176.307 176.870 0.200 0.000 1.024 142 L CA -0.315 54.631 54.840 0.176 0.000 0.826 142 L CB 0.368 42.487 42.059 0.100 0.000 1.211 142 L HN 0.305 nan 8.230 nan 0.000 0.422 143 D N 5.021 125.550 120.400 0.215 0.000 2.344 143 D HA 0.363 5.003 4.640 0.000 0.000 0.239 143 D C -0.924 175.539 176.300 0.272 0.000 1.064 143 D CA -0.191 53.959 54.000 0.250 0.000 0.829 143 D CB 2.581 43.575 40.800 0.323 0.000 1.129 143 D HN 0.249 nan 8.370 nan 0.000 0.506 144 V N 3.457 123.489 119.914 0.195 0.000 2.378 144 V HA 0.225 4.345 4.120 0.000 0.000 0.288 144 V C -0.946 175.211 176.094 0.106 0.000 1.016 144 V CA -0.710 61.686 62.300 0.160 0.000 0.840 144 V CB 0.848 32.712 31.823 0.068 0.000 0.994 144 V HN 0.406 nan 8.190 nan 0.000 0.431 145 Y N 3.236 123.553 120.300 0.028 0.000 2.356 145 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 145 Y C 0.229 176.134 175.900 0.008 0.000 0.958 145 Y CA -0.778 57.337 58.100 0.025 0.000 1.196 145 Y CB 1.929 40.409 38.460 0.033 0.000 1.137 145 Y HN 0.407 nan 8.280 nan 0.000 0.485 146 V N 6.428 126.377 119.914 0.058 0.000 2.415 146 V HA 0.020 4.140 4.120 0.000 0.000 0.267 146 V C 0.935 177.076 176.094 0.079 0.000 1.042 146 V CA 0.350 62.668 62.300 0.029 0.000 1.000 146 V CB 0.330 32.139 31.823 -0.024 0.000 1.015 146 V HN 0.857 nan 8.190 nan 0.000 0.478 147 L N 2.380 123.644 121.223 0.067 0.000 2.298 147 L HA 0.342 4.682 4.340 0.000 0.000 0.209 147 L C 0.424 177.333 176.870 0.066 0.000 1.084 147 L CA 0.692 55.578 54.840 0.077 0.000 0.816 147 L CB 0.274 42.364 42.059 0.051 0.000 0.967 147 L HN 0.568 nan 8.230 nan 0.000 0.460 148 D N -1.126 119.301 120.400 0.045 0.000 2.686 148 D HA 0.160 4.800 4.640 0.000 0.000 0.249 148 D C -1.459 174.880 176.300 0.066 0.000 1.260 148 D CA -0.460 53.576 54.000 0.061 0.000 0.910 148 D CB 1.138 41.958 40.800 0.033 0.000 1.323 148 D HN -0.088 nan 8.370 nan 0.000 0.561 149 Y N 2.297 122.606 120.300 0.014 0.000 2.600 149 Y HA 0.441 4.991 4.550 0.000 0.000 0.351 149 Y C 1.256 177.164 175.900 0.013 0.000 1.042 149 Y CA -0.074 58.033 58.100 0.013 0.000 1.333 149 Y CB 0.957 39.423 38.460 0.011 0.000 1.172 149 Y HN 0.554 nan 8.280 nan 0.000 0.517 150 G N 3.121 111.974 108.800 0.088 0.000 3.690 150 G HA2 0.430 4.390 3.960 0.000 0.000 0.283 150 G HA3 0.430 4.390 3.960 0.000 0.000 0.283 150 G C 0.335 175.292 174.900 0.096 0.000 1.057 150 G CA 0.063 45.226 45.100 0.104 0.000 0.821 150 G HN 1.080 nan 8.290 nan 0.000 0.526 151 G N 0.518 109.400 108.800 0.137 0.000 2.716 151 G HA2 0.102 4.062 3.960 0.000 0.000 0.686 151 G HA3 0.102 4.062 3.960 0.000 0.000 0.686 151 G C 0.116 175.002 174.900 -0.023 0.000 1.337 151 G CA 0.098 45.264 45.100 0.110 0.000 0.829 151 G HN 1.359 nan 8.290 nan 0.000 0.599 152 N N -1.112 117.585 118.700 -0.004 0.000 2.725 152 N HA -0.184 4.556 4.740 0.000 0.000 0.251 152 N C 1.414 176.881 175.510 -0.072 0.000 1.031 152 N CA 1.755 54.792 53.050 -0.021 0.000 0.720 152 N CB -0.988 37.496 38.487 -0.004 0.000 0.930 152 N HN 1.405 nan 8.380 nan 0.000 0.543 153 V N -0.108 119.698 119.914 -0.181 0.000 2.407 153 V HA -0.218 3.902 4.120 0.000 0.000 0.248 153 V C 2.338 178.366 176.094 -0.109 0.000 1.055 153 V CA 1.747 63.899 62.300 -0.248 0.000 1.049 153 V CB -0.470 31.060 31.823 -0.490 0.000 0.662 153 V HN 0.558 nan 8.190 nan 0.000 0.455 154 L N 0.778 121.967 121.223 -0.056 0.000 1.990 154 L HA -0.230 4.110 4.340 0.000 0.000 0.213 154 L C 2.067 178.943 176.870 0.010 0.000 1.072 154 L CA 2.307 57.138 54.840 -0.016 0.000 0.755 154 L CB -1.013 41.045 42.059 -0.001 0.000 0.889 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 D N -0.207 120.218 120.400 0.042 0.000 2.144 155 D HA -0.134 4.506 4.640 0.000 0.000 0.199 155 D C 2.186 178.513 176.300 0.045 0.000 0.984 155 D CA 1.475 55.527 54.000 0.086 0.000 0.834 155 D CB -0.300 40.623 40.800 0.205 0.000 0.955 155 D HN 0.530 nan 8.370 nan 0.000 0.465 156 A N 0.073 122.904 122.820 0.017 0.000 1.929 156 A HA -0.137 4.183 4.320 0.000 0.000 0.216 156 A C 2.419 179.991 177.584 -0.020 0.000 1.176 156 A CA 0.951 52.979 52.037 -0.014 0.000 0.628 156 A CB -0.805 18.171 19.000 -0.039 0.000 0.816 156 A HN 0.339 nan 8.150 nan 0.000 0.444 157 C N -0.995 118.294 119.300 -0.018 0.000 2.440 157 C HA -0.065 4.395 4.460 0.000 0.000 0.278 157 C C 3.035 178.031 174.990 0.011 0.000 1.295 157 C CA 1.536 60.550 59.018 -0.007 0.000 1.738 157 C CB -1.402 26.331 27.740 -0.012 0.000 1.987 157 C HN 0.645 nan 8.230 nan 0.000 0.492 158 T N 1.687 116.251 114.554 0.016 0.000 2.674 158 T HA -0.115 4.235 4.350 0.000 0.000 0.265 158 T C 1.718 176.434 174.700 0.026 0.000 1.039 158 T CA 1.296 63.413 62.100 0.029 0.000 1.150 158 T CB -0.352 68.538 68.868 0.037 0.000 0.864 158 T HN 0.445 nan 8.240 nan 0.000 0.427 159 L N 0.844 122.069 121.223 0.004 0.000 2.042 159 L HA -0.124 4.216 4.340 0.000 0.000 0.210 159 L C 3.021 179.886 176.870 -0.009 0.000 1.076 159 L CA 1.330 56.160 54.840 -0.017 0.000 0.749 159 L CB -0.664 41.359 42.059 -0.060 0.000 0.893 159 L HN 0.249 nan 8.230 nan 0.000 0.432 160 A N -0.922 121.894 122.820 -0.006 0.000 1.930 160 A HA -0.163 4.157 4.320 0.000 0.000 0.217 160 A C 2.505 180.111 177.584 0.036 0.000 1.175 160 A CA 1.971 54.011 52.037 0.006 0.000 0.627 160 A CB -0.514 18.490 19.000 0.006 0.000 0.815 160 A HN 0.368 nan 8.150 nan 0.000 0.443 161 S N -0.426 115.300 115.700 0.043 0.000 2.355 161 S HA -0.107 4.363 4.470 0.000 0.000 0.222 161 S C 1.930 176.575 174.600 0.075 0.000 1.031 161 S CA 1.353 59.588 58.200 0.057 0.000 0.993 161 S CB -0.476 62.755 63.200 0.051 0.000 0.859 161 S HN 0.330 nan 8.310 nan 0.000 0.453 162 V N 2.257 122.225 119.914 0.090 0.000 2.287 162 V HA -0.229 3.891 4.120 0.000 0.000 0.248 162 V C 2.689 178.908 176.094 0.209 0.000 1.053 162 V CA 1.820 64.214 62.300 0.157 0.000 1.027 162 V CB -1.258 30.654 31.823 0.148 0.000 0.646 162 V HN 0.541 nan 8.190 nan 0.000 0.447 163 A N -0.095 122.798 122.820 0.120 0.000 1.908 163 A HA -0.149 4.171 4.320 0.000 0.000 0.218 163 A C 2.423 180.081 177.584 0.125 0.000 1.181 163 A CA 2.228 54.332 52.037 0.111 0.000 0.627 163 A CB -0.814 18.208 19.000 0.036 0.000 0.818 163 A HN 0.595 nan 8.150 nan 0.000 0.445 164 A N -0.297 122.577 122.820 0.091 0.000 1.902 164 A HA -0.049 4.271 4.320 0.000 0.000 0.217 164 A C 2.178 179.796 177.584 0.056 0.000 1.181 164 A CA 1.516 53.596 52.037 0.072 0.000 0.623 164 A CB -0.610 18.431 19.000 0.067 0.000 0.818 164 A HN 0.477 nan 8.150 nan 0.000 0.443 165 L N -2.404 118.850 121.223 0.051 0.000 2.046 165 L HA -0.205 4.135 4.340 0.000 0.000 0.208 165 L C 2.499 179.319 176.870 -0.083 0.000 1.077 165 L CA 1.467 56.286 54.840 -0.035 0.000 0.747 165 L CB -0.590 41.431 42.059 -0.064 0.000 0.896 165 L HN 0.467 nan 8.230 nan 0.000 0.432 166 Y N -0.634 119.653 120.300 -0.021 0.000 2.497 166 Y HA -0.171 4.379 4.550 -0.000 0.000 0.292 166 Y C 2.435 178.317 175.900 -0.030 0.000 1.137 166 Y CA 1.221 59.306 58.100 -0.025 0.000 1.285 166 Y CB -0.187 38.269 38.460 -0.007 0.000 0.991 166 Y HN 0.277 nan 8.280 nan 0.000 0.556 167 N N -0.496 118.265 118.700 0.101 0.000 2.373 167 N HA -0.042 4.698 4.740 0.000 0.000 0.181 167 N C -0.281 175.222 175.510 -0.012 0.000 1.082 167 N CA 0.198 53.279 53.050 0.052 0.000 0.885 167 N CB 0.250 38.773 38.487 0.060 0.000 0.977 167 N HN 0.065 nan 8.380 nan 0.000 0.462 168 T N 1.908 116.431 114.554 -0.050 0.000 2.817 168 T HA 0.098 4.448 4.350 0.000 0.000 0.295 168 T C -0.015 174.574 174.700 -0.185 0.000 0.958 168 T CA 0.248 62.282 62.100 -0.110 0.000 1.157 168 T CB 0.966 69.756 68.868 -0.129 0.000 0.898 168 T HN 0.002 nan 8.240 nan 0.000 0.536 169 K N 2.509 122.764 120.400 -0.242 0.000 2.172 169 K HA 0.507 4.827 4.320 0.000 0.000 0.276 169 K C -0.524 175.707 176.600 -0.616 0.000 1.013 169 K CA -0.437 55.613 56.287 -0.394 0.000 0.913 169 K CB 1.134 33.378 32.500 -0.428 0.000 1.055 169 K HN 0.329 nan 8.250 nan 0.000 0.461 170 V N 4.222 123.789 119.914 -0.579 0.000 2.472 170 V HA 0.378 4.498 4.120 0.000 0.000 0.290 170 V C -0.614 175.156 176.094 -0.540 0.000 1.037 170 V CA -0.837 61.097 62.300 -0.610 0.000 0.908 170 V CB 0.630 32.162 31.823 -0.485 0.000 0.985 170 V HN 0.570 nan 8.190 nan 0.000 0.454 171 Y N 1.333 121.570 120.300 -0.104 0.000 2.488 171 Y HA 0.626 5.176 4.550 0.000 0.000 0.325 171 Y C 0.817 176.803 175.900 0.144 0.000 1.204 171 Y CA -0.764 57.361 58.100 0.041 0.000 1.229 171 Y CB 0.814 39.319 38.460 0.075 0.000 1.274 171 Y HN 0.629 nan 8.280 nan 0.000 0.493 172 K N 0.397 120.977 120.400 0.300 0.000 2.382 172 K HA 0.486 4.806 4.320 0.000 0.000 0.275 172 K C -0.851 175.880 176.600 0.219 0.000 1.009 172 K CA -0.385 56.027 56.287 0.209 0.000 0.970 172 K CB -0.132 32.452 32.500 0.141 0.000 0.934 172 K HN 0.516 nan 8.250 nan 0.000 0.479 173 V N 1.998 122.013 119.914 0.168 0.000 2.293 173 V HA 0.467 4.587 4.120 0.000 0.000 0.275 173 V C 0.608 176.731 176.094 0.049 0.000 1.021 173 V CA -0.597 61.768 62.300 0.108 0.000 0.815 173 V CB 0.554 32.422 31.823 0.074 0.000 1.025 173 V HN 0.987 nan 8.190 nan 0.000 0.448 174 E N 3.175 123.397 120.200 0.036 0.000 2.159 174 E HA 0.534 4.884 4.350 0.000 0.000 0.272 174 E C 0.230 176.827 176.600 -0.005 0.000 1.138 174 E CA 0.480 56.890 56.400 0.017 0.000 0.915 174 E CB 0.529 30.239 29.700 0.016 0.000 1.028 174 E HN 0.994 nan 8.360 nan 0.000 0.423 181 S N 0.097 115.775 115.700 -0.037 0.000 2.549 181 S HA 0.861 5.331 4.470 0.000 0.000 0.280 181 S C -0.658 173.945 174.600 0.004 0.000 1.109 181 S CA -0.272 57.918 58.200 -0.017 0.000 0.905 181 S CB 1.764 64.960 63.200 -0.008 0.000 1.081 181 S HN 1.495 nan 8.310 nan 0.000 0.477 182 V N 2.970 122.900 119.914 0.026 0.000 2.532 182 V HA 0.541 4.661 4.120 0.000 0.000 0.295 182 V C 0.084 176.207 176.094 0.049 0.000 1.041 182 V CA -1.047 61.304 62.300 0.085 0.000 0.926 182 V CB 1.618 33.529 31.823 0.145 0.000 0.992 182 V HN 0.897 nan 8.190 nan 0.000 0.457 183 N N 3.199 121.944 118.700 0.075 0.000 2.564 183 N HA 0.264 5.004 4.740 0.000 0.000 0.248 183 N C 0.256 175.750 175.510 -0.026 0.000 0.986 183 N CA -0.447 52.620 53.050 0.027 0.000 0.921 183 N CB 1.086 39.607 38.487 0.057 0.000 1.136 183 N HN 0.622 nan 8.380 nan 0.000 0.509 184 K N 1.781 122.062 120.400 -0.198 0.000 2.546 184 K HA 0.035 4.355 4.320 0.000 0.000 0.198 184 K C 0.065 176.471 176.600 -0.324 0.000 1.028 184 K CA 0.194 56.127 56.287 -0.590 0.000 1.150 184 K CB 0.078 32.215 32.500 -0.604 0.000 0.876 184 K HN 0.545 nan 8.250 nan 0.000 0.508 185 N N -0.760 117.908 118.700 -0.053 0.000 2.194 185 N HA 0.007 4.747 4.740 0.000 0.000 0.231 185 N C -0.496 175.081 175.510 0.111 0.000 1.247 185 N CA -0.085 52.993 53.050 0.046 0.000 0.884 185 N CB 0.363 38.856 38.487 0.010 0.000 1.146 185 N HN 0.037 nan 8.380 nan 0.000 0.516 186 E N 0.396 120.698 120.200 0.170 0.000 2.186 186 E HA 0.520 4.870 4.350 0.000 0.000 0.255 186 E C -1.055 175.677 176.600 0.220 0.000 0.881 186 E CA -0.872 55.621 56.400 0.155 0.000 0.752 186 E CB 1.093 30.858 29.700 0.108 0.000 1.176 186 E HN 0.151 nan 8.360 nan 0.000 0.421 187 V N 4.053 124.045 119.914 0.129 0.000 2.387 187 V HA 0.042 4.162 4.120 0.000 0.000 0.260 187 V C 1.528 177.600 176.094 -0.036 0.000 1.054 187 V CA -0.081 62.208 62.300 -0.020 0.000 0.967 187 V CB 0.790 32.559 31.823 -0.090 0.000 1.036 187 V HN 0.780 nan 8.190 nan 0.000 0.481 188 V N 4.696 124.584 119.914 -0.043 0.000 2.453 188 V HA 0.216 4.336 4.120 0.000 0.000 0.247 188 V C 1.326 177.385 176.094 -0.057 0.000 1.048 188 V CA 2.133 64.422 62.300 -0.019 0.000 1.049 188 V CB -0.006 31.835 31.823 0.030 0.000 0.672 188 V HN 1.030 nan 8.190 nan 0.000 0.457 189 G N -1.296 107.433 108.800 -0.119 0.000 2.435 189 G HA2 0.334 4.294 3.960 0.000 0.000 0.228 189 G HA3 0.334 4.294 3.960 0.000 0.000 0.228 189 G C -1.388 173.407 174.900 -0.175 0.000 1.198 189 G CA -0.592 44.437 45.100 -0.119 0.000 0.948 189 G HN 0.094 nan 8.290 nan 0.000 0.487 190 K N -0.859 119.445 120.400 -0.161 0.000 2.349 190 K HA 0.660 4.980 4.320 0.000 0.000 0.243 190 K C -1.245 175.226 176.600 -0.215 0.000 1.058 190 K CA -0.966 55.208 56.287 -0.189 0.000 0.871 190 K CB 1.925 34.342 32.500 -0.139 0.000 1.337 190 K HN 0.205 nan 8.250 nan 0.000 0.469 191 L N 3.041 124.117 121.223 -0.244 0.000 2.426 191 L HA 0.152 4.492 4.340 0.000 0.000 0.271 191 L C -1.957 174.774 176.870 -0.231 0.000 1.169 191 L CA -1.628 53.059 54.840 -0.255 0.000 0.836 191 L CB -0.172 41.723 42.059 -0.273 0.000 1.112 191 L HN 0.395 nan 8.230 nan 0.000 0.465 192 P HA 0.108 nan 4.420 nan 0.000 0.259 192 P C -0.892 176.286 177.300 -0.203 0.000 1.635 192 P CA 0.086 63.091 63.100 -0.159 0.000 1.199 192 P CB -0.205 31.430 31.700 -0.109 0.000 1.850 193 L N 2.977 124.041 121.223 -0.264 0.000 2.295 193 L HA 0.338 4.678 4.340 0.000 0.000 0.285 193 L C 1.586 178.313 176.870 -0.239 0.000 1.035 193 L CA -0.640 54.004 54.840 -0.328 0.000 0.806 193 L CB 1.131 42.803 42.059 -0.646 0.000 1.214 193 L HN 0.054 nan 8.230 nan 0.000 0.426 194 N N 1.582 120.083 118.700 -0.333 0.000 2.278 194 N HA 0.021 4.761 4.740 0.000 0.000 0.181 194 N C -0.758 174.591 175.510 -0.268 0.000 1.023 194 N CA 1.008 53.800 53.050 -0.430 0.000 0.862 194 N CB 0.367 38.352 38.487 -0.837 0.000 1.003 194 N HN 0.543 nan 8.380 nan 0.000 0.431 195 Y N -2.186 118.197 120.300 0.137 0.000 2.677 195 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 195 Y C -2.948 173.106 175.900 0.258 0.000 1.196 195 Y CA -2.634 55.578 58.100 0.188 0.000 1.059 195 Y CB 0.044 38.563 38.460 0.099 0.000 1.315 195 Y HN -0.188 nan 8.280 nan 0.000 0.455 196 P HA 0.384 nan 4.420 nan 0.000 0.274 196 P C -0.908 176.553 177.300 0.269 0.000 1.246 196 P CA -0.218 63.065 63.100 0.305 0.000 0.795 196 P CB 2.162 33.887 31.700 0.042 0.000 1.006 197 V N 0.656 120.689 119.914 0.197 0.000 2.876 197 V HA 0.435 4.555 4.120 0.000 0.000 0.312 197 V C 0.009 176.165 176.094 0.103 0.000 1.085 197 V CA -0.740 61.651 62.300 0.151 0.000 0.945 197 V CB 2.450 34.372 31.823 0.166 0.000 1.017 197 V HN 0.500 nan 8.190 nan 0.000 0.428 198 V N 0.747 120.724 119.914 0.105 0.000 2.823 198 V HA 0.797 4.917 4.120 0.000 0.000 0.312 198 V C -0.366 175.807 176.094 0.132 0.000 1.072 198 V CA -0.463 61.891 62.300 0.089 0.000 0.937 198 V CB 1.950 33.805 31.823 0.052 0.000 1.013 198 V HN 0.782 nan 8.190 nan 0.000 0.430 199 T N 4.821 119.443 114.554 0.113 0.000 2.794 199 T HA 0.750 5.100 4.350 0.000 0.000 0.280 199 T C -0.599 174.228 174.700 0.212 0.000 0.987 199 T CA 0.008 62.191 62.100 0.138 0.000 0.993 199 T CB 1.164 70.080 68.868 0.080 0.000 0.939 199 T HN 0.563 nan 8.240 nan 0.000 0.449 200 I N 2.628 123.377 120.570 0.298 0.000 2.362 200 I HA 0.326 4.496 4.170 0.000 0.000 0.289 200 I C 0.188 176.486 176.117 0.301 0.000 0.994 200 I CA -0.068 61.457 61.300 0.375 0.000 1.158 200 I CB 1.823 40.082 38.000 0.432 0.000 1.315 200 I HN 0.516 nan 8.210 nan 0.000 0.451 201 S N 5.029 120.852 115.700 0.206 0.000 2.462 201 S HA 0.648 5.118 4.470 0.000 0.000 0.294 201 S C -0.405 174.246 174.600 0.084 0.000 1.144 201 S CA -0.627 57.640 58.200 0.112 0.000 1.088 201 S CB 1.382 64.614 63.200 0.053 0.000 1.009 201 S HN 0.283 nan 8.310 nan 0.000 0.484 202 V N 2.825 122.809 119.914 0.118 0.000 2.409 202 V HA 0.672 4.792 4.120 0.000 0.000 0.291 202 V C 0.173 176.306 176.094 0.065 0.000 1.020 202 V CA -0.793 61.564 62.300 0.095 0.000 0.848 202 V CB 1.234 33.162 31.823 0.176 0.000 0.990 202 V HN 0.969 nan 8.190 nan 0.000 0.430 203 A N 4.198 127.040 122.820 0.036 0.000 2.310 203 A HA 0.758 5.078 4.320 0.000 0.000 0.299 203 A C -0.166 177.458 177.584 0.066 0.000 1.147 203 A CA -0.608 51.459 52.037 0.049 0.000 0.818 203 A CB 0.895 19.926 19.000 0.051 0.000 1.096 203 A HN 0.766 nan 8.150 nan 0.000 0.495 204 K N 2.066 122.511 120.400 0.074 0.000 2.264 204 K HA 0.506 4.826 4.320 0.000 0.000 0.277 204 K C -1.452 175.220 176.600 0.120 0.000 1.067 204 K CA 0.030 56.369 56.287 0.086 0.000 0.900 204 K CB 0.634 33.171 32.500 0.062 0.000 1.124 204 K HN 0.328 nan 8.250 nan 0.000 0.469 205 V N 5.313 125.341 119.914 0.190 0.000 2.443 205 V HA 0.252 4.372 4.120 0.000 0.000 0.293 205 V C 0.273 176.543 176.094 0.294 0.000 1.021 205 V CA -0.594 61.857 62.300 0.251 0.000 0.848 205 V CB 0.874 32.935 31.823 0.397 0.000 0.998 205 V HN 1.098 nan 8.190 nan 0.000 0.424 206 D N 3.453 123.961 120.400 0.181 0.000 3.996 206 D HA -0.285 4.355 4.640 0.000 0.000 0.140 206 D C 1.351 177.676 176.300 0.042 0.000 0.829 206 D CA 2.318 56.399 54.000 0.135 0.000 1.111 206 D CB -0.225 40.719 40.800 0.239 0.000 0.516 206 D HN 0.794 nan 8.370 nan 0.000 0.517 207 K N -0.091 120.244 120.400 -0.108 0.000 2.440 207 K HA 0.215 4.535 4.320 0.000 0.000 0.206 207 K C -0.335 176.012 176.600 -0.423 0.000 1.025 207 K CA -0.185 55.923 56.287 -0.298 0.000 1.135 207 K CB 0.225 32.486 32.500 -0.398 0.000 0.856 207 K HN 0.371 nan 8.250 nan 0.000 0.502 208 Y N 0.905 121.255 120.300 0.083 0.000 2.487 208 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 208 Y C -0.148 175.754 175.900 0.003 0.000 1.076 208 Y CA -1.271 56.855 58.100 0.044 0.000 1.115 208 Y CB 1.635 40.146 38.460 0.085 0.000 1.235 208 Y HN -0.150 nan 8.280 nan 0.000 0.468 209 L N 2.783 124.069 121.223 0.105 0.000 2.322 209 L HA 0.724 5.064 4.340 0.000 0.000 0.281 209 L C -1.067 175.768 176.870 -0.059 0.000 1.014 209 L CA -0.967 53.893 54.840 0.033 0.000 0.815 209 L CB 1.639 43.716 42.059 0.030 0.000 1.247 209 L HN 0.340 nan 8.230 nan 0.000 0.421 210 V N 3.651 123.518 119.914 -0.079 0.000 2.638 210 V HA 0.374 4.494 4.120 0.000 0.000 0.306 210 V C -0.153 175.872 176.094 -0.115 0.000 1.052 210 V CA -0.627 61.570 62.300 -0.172 0.000 0.885 210 V CB 2.729 34.393 31.823 -0.265 0.000 0.999 210 V HN 0.399 nan 8.190 nan 0.000 0.424 211 V N 3.871 123.694 119.914 -0.153 0.000 2.607 211 V HA 0.322 4.442 4.120 0.000 0.000 0.289 211 V C 0.408 176.306 176.094 -0.327 0.000 1.053 211 V CA -0.006 62.175 62.300 -0.199 0.000 0.996 211 V CB 1.225 32.928 31.823 -0.201 0.000 0.995 211 V HN 1.139 nan 8.190 nan 0.000 0.476 212 D N 3.668 123.827 120.400 -0.402 0.000 3.082 212 D HA -0.121 4.519 4.640 0.000 0.000 0.234 212 D C -2.281 173.902 176.300 -0.196 0.000 1.159 212 D CA -0.025 53.716 54.000 -0.432 0.000 0.875 212 D CB -0.061 40.166 40.800 -0.956 0.000 0.946 212 D HN 0.398 nan 8.370 nan 0.000 0.411 213 P HA 0.132 nan 4.420 nan 0.000 0.271 213 P C 0.051 177.355 177.300 0.008 0.000 1.216 213 P CA -0.162 62.928 63.100 -0.017 0.000 0.771 213 P CB 0.780 32.494 31.700 0.023 0.000 0.864 214 D N 2.489 122.908 120.400 0.031 0.000 2.440 214 D HA 0.006 4.646 4.640 0.000 0.000 0.269 214 D C 1.306 177.648 176.300 0.071 0.000 1.249 214 D CA -0.507 53.520 54.000 0.046 0.000 1.055 214 D CB -0.261 40.565 40.800 0.043 0.000 1.104 214 D HN 0.060 nan 8.370 nan 0.000 0.561 215 L N -0.043 121.229 121.223 0.080 0.000 1.989 215 L HA -0.129 4.211 4.340 0.000 0.000 0.211 215 L C 1.545 178.453 176.870 0.064 0.000 1.071 215 L CA 2.012 56.909 54.840 0.095 0.000 0.749 215 L CB -1.058 41.057 42.059 0.094 0.000 0.890 215 L HN 0.366 nan 8.230 nan 0.000 0.431 216 D N -0.616 119.812 120.400 0.048 0.000 2.117 216 D HA -0.178 4.462 4.640 0.000 0.000 0.197 216 D C 2.165 178.488 176.300 0.039 0.000 0.987 216 D CA 1.249 55.267 54.000 0.030 0.000 0.829 216 D CB 0.032 40.842 40.800 0.016 0.000 0.961 216 D HN 0.462 nan 8.370 nan 0.000 0.460 217 E N 0.436 120.676 120.200 0.067 0.000 2.110 217 E HA -0.135 4.215 4.350 0.000 0.000 0.193 217 E C 1.972 178.624 176.600 0.087 0.000 0.988 217 E CA 0.701 57.163 56.400 0.103 0.000 0.804 217 E CB 0.029 29.819 29.700 0.150 0.000 0.745 217 E HN 0.373 nan 8.360 nan 0.000 0.458 218 E N 0.223 120.468 120.200 0.076 0.000 2.110 218 E HA -0.145 4.205 4.350 0.000 0.000 0.193 218 E C 2.128 178.759 176.600 0.053 0.000 0.988 218 E CA 1.329 57.772 56.400 0.071 0.000 0.804 218 E CB 0.022 29.777 29.700 0.092 0.000 0.745 218 E HN 0.216 nan 8.360 nan 0.000 0.458 219 S N 0.748 116.472 115.700 0.039 0.000 2.481 219 S HA -0.074 4.396 4.470 0.000 0.000 0.231 219 S C 1.985 176.595 174.600 0.018 0.000 0.996 219 S CA 0.684 58.895 58.200 0.019 0.000 0.942 219 S CB -0.464 62.740 63.200 0.006 0.000 0.768 219 S HN 0.418 nan 8.310 nan 0.000 0.520 220 I N -0.990 119.596 120.570 0.027 0.000 4.070 220 I HA 0.366 4.536 4.170 0.000 0.000 0.328 220 I C 0.852 176.997 176.117 0.046 0.000 1.298 220 I CA -0.775 60.539 61.300 0.023 0.000 1.173 220 I CB -0.204 37.797 38.000 0.001 0.000 1.051 220 I HN 0.211 nan 8.210 nan 0.000 0.409 221 M N 0.868 120.506 119.600 0.063 0.000 2.250 221 M HA 0.173 4.653 4.480 0.000 0.000 0.325 221 M C 0.105 176.438 176.300 0.054 0.000 1.084 221 M CA 0.501 55.847 55.300 0.076 0.000 1.161 221 M CB 0.535 33.181 32.600 0.076 0.000 1.481 221 M HN -0.067 nan 8.290 nan 0.000 0.449 222 D N 1.871 122.305 120.400 0.056 0.000 2.091 222 D HA 0.225 4.865 4.640 0.000 0.000 0.199 222 D C 0.443 176.761 176.300 0.031 0.000 0.980 222 D CA 1.732 55.756 54.000 0.039 0.000 0.831 222 D CB 0.091 40.914 40.800 0.038 0.000 0.987 222 D HN 0.751 nan 8.370 nan 0.000 0.460 223 A N -0.684 122.157 122.820 0.035 0.000 2.586 223 A HA 0.555 4.875 4.320 0.000 0.000 0.290 223 A C -1.346 176.255 177.584 0.028 0.000 1.086 223 A CA -0.815 51.236 52.037 0.024 0.000 0.665 223 A CB 1.488 20.497 19.000 0.014 0.000 1.279 223 A HN 0.060 nan 8.150 nan 0.000 0.423 224 K N 0.060 120.468 120.400 0.014 0.000 2.400 224 K HA 0.892 5.212 4.320 0.000 0.000 0.246 224 K C -1.454 175.128 176.600 -0.030 0.000 0.995 224 K CA -0.667 55.626 56.287 0.010 0.000 0.840 224 K CB 2.290 34.800 32.500 0.018 0.000 1.293 224 K HN 0.880 nan 8.250 nan 0.000 0.445 225 I N 1.067 121.608 120.570 -0.047 0.000 2.569 225 I HA 0.306 4.476 4.170 0.000 0.000 0.290 225 I C -1.615 174.348 176.117 -0.257 0.000 1.088 225 I CA -0.412 60.776 61.300 -0.187 0.000 1.047 225 I CB 2.394 40.269 38.000 -0.209 0.000 1.237 225 I HN 0.806 nan 8.210 nan 0.000 0.421 226 S N 6.871 122.348 115.700 -0.371 0.000 2.478 226 S HA 0.631 5.101 4.470 0.000 0.000 0.312 226 S C -0.961 173.383 174.600 -0.426 0.000 1.094 226 S CA -0.375 57.684 58.200 -0.234 0.000 1.081 226 S CB 0.976 64.115 63.200 -0.101 0.000 1.007 226 S HN 0.377 nan 8.310 nan 0.000 0.475 227 F N 1.238 121.172 119.950 -0.027 0.000 2.469 227 F HA 0.497 5.024 4.527 0.000 0.000 0.332 227 F C 0.708 176.363 175.800 -0.240 0.000 1.103 227 F CA -0.606 57.284 58.000 -0.183 0.000 0.979 227 F CB 1.755 40.632 39.000 -0.206 0.000 1.137 227 F HN 0.359 nan 8.300 nan 0.000 0.463 228 S N 2.514 118.105 115.700 -0.181 0.000 2.451 228 S HA 0.614 5.084 4.470 0.000 0.000 0.301 228 S C -1.298 173.121 174.600 -0.303 0.000 1.116 228 S CA -0.582 57.539 58.200 -0.133 0.000 1.093 228 S CB 0.570 63.739 63.200 -0.052 0.000 1.017 228 S HN 0.426 nan 8.310 nan 0.000 0.482 229 Y N 0.680 121.018 120.300 0.062 0.000 2.499 229 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 229 Y C 0.995 176.877 175.900 -0.030 0.000 0.987 229 Y CA -0.978 57.131 58.100 0.014 0.000 1.044 229 Y CB 1.617 40.078 38.460 0.001 0.000 1.245 229 Y HN 0.637 nan 8.280 nan 0.000 0.461 230 T N -1.672 112.922 114.554 0.067 0.000 2.902 230 T HA 0.295 4.645 4.350 0.000 0.000 0.280 230 T C -2.211 172.408 174.700 -0.135 0.000 0.992 230 T CA -2.223 59.778 62.100 -0.165 0.000 1.015 230 T CB 1.609 70.198 68.868 -0.466 0.000 1.044 230 T HN 0.294 nan 8.240 nan 0.000 0.520 231 P HA -0.096 nan 4.420 nan 0.000 0.216 231 P C 1.004 178.236 177.300 -0.112 0.000 1.150 231 P CA 1.104 64.129 63.100 -0.125 0.000 0.843 231 P CB -0.074 31.569 31.700 -0.095 0.000 0.787 232 D N -0.944 119.374 120.400 -0.135 0.000 2.319 232 D HA -0.007 4.633 4.640 0.000 0.000 0.230 232 D C 0.295 176.560 176.300 -0.059 0.000 1.094 232 D CA -0.217 53.733 54.000 -0.083 0.000 0.856 232 D CB -0.452 40.309 40.800 -0.065 0.000 0.915 232 D HN -0.079 nan 8.370 nan 0.000 0.517 233 L N -0.543 120.654 121.223 -0.044 0.000 3.783 233 L HA -0.187 4.153 4.340 0.000 0.000 0.409 233 L C -0.013 176.935 176.870 0.130 0.000 1.223 233 L CA 0.241 55.092 54.840 0.019 0.000 0.888 233 L CB -2.349 39.654 42.059 -0.092 0.000 2.018 233 L HN 0.244 nan 8.230 nan 0.000 0.780 234 K N 0.305 120.763 120.400 0.096 0.000 2.205 234 K HA 0.549 4.869 4.320 0.000 0.000 0.279 234 K C 0.483 177.147 176.600 0.107 0.000 1.027 234 K CA -0.714 55.623 56.287 0.084 0.000 0.932 234 K CB 0.677 33.186 32.500 0.015 0.000 1.032 234 K HN 0.241 nan 8.250 nan 0.000 0.466 235 I N 4.096 124.700 120.570 0.057 0.000 2.556 235 I HA -0.052 4.118 4.170 0.000 0.000 0.284 235 I C 0.705 176.786 176.117 -0.060 0.000 1.114 235 I CA -0.046 61.197 61.300 -0.096 0.000 1.418 235 I CB 1.120 39.087 38.000 -0.055 0.000 1.394 235 I HN 0.453 nan 8.210 nan 0.000 0.552 236 V N 4.788 124.643 119.914 -0.098 0.000 3.382 236 V HA 0.422 4.542 4.120 0.000 0.000 0.296 236 V C 0.386 176.458 176.094 -0.037 0.000 1.529 236 V CA 0.312 62.592 62.300 -0.034 0.000 1.048 236 V CB 0.838 32.663 31.823 0.003 0.000 0.878 236 V HN 0.955 nan 8.190 nan 0.000 0.442 237 G N 0.345 109.102 108.800 -0.073 0.000 2.633 237 G HA2 0.586 4.546 3.960 0.000 0.000 0.299 237 G HA3 0.586 4.546 3.960 0.000 0.000 0.299 237 G C -1.694 173.139 174.900 -0.111 0.000 1.501 237 G CA -0.429 44.630 45.100 -0.069 0.000 0.887 237 G HN 0.022 nan 8.290 nan 0.000 0.561 238 I N 0.290 120.785 120.570 -0.126 0.000 2.686 238 I HA 0.611 4.781 4.170 0.000 0.000 0.295 238 I C -0.676 175.320 176.117 -0.202 0.000 1.114 238 I CA -0.890 60.266 61.300 -0.239 0.000 1.038 238 I CB 2.730 40.589 38.000 -0.236 0.000 1.238 238 I HN 0.469 nan 8.210 nan 0.000 0.420 239 Q N 5.387 125.035 119.800 -0.253 0.000 2.309 239 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 239 Q C -1.267 174.626 176.000 -0.178 0.000 0.938 239 Q CA -0.658 55.046 55.803 -0.166 0.000 0.789 239 Q CB 1.793 30.465 28.738 -0.111 0.000 1.313 239 Q HN 0.519 nan 8.270 nan 0.000 0.438 240 K N 1.921 122.238 120.400 -0.138 0.000 2.185 240 K HA 0.620 4.940 4.320 0.000 0.000 0.271 240 K C -0.916 175.646 176.600 -0.065 0.000 1.013 240 K CA -0.084 56.139 56.287 -0.106 0.000 0.943 240 K CB 1.079 33.534 32.500 -0.075 0.000 0.998 240 K HN 0.597 nan 8.250 nan 0.000 0.468 241 S N 0.532 116.205 115.700 -0.045 0.000 2.564 241 S HA 0.793 5.263 4.470 0.000 0.000 0.274 241 S C -1.339 173.257 174.600 -0.006 0.000 1.124 241 S CA 0.222 58.410 58.200 -0.021 0.000 0.869 241 S CB 1.657 64.848 63.200 -0.015 0.000 1.105 241 S HN 1.068 nan 8.310 nan 0.000 0.472 242 G N 2.291 111.092 108.800 0.002 0.000 2.539 242 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 242 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 242 G C -0.295 174.608 174.900 0.005 0.000 1.258 242 G CA -0.132 44.973 45.100 0.009 0.000 0.846 242 G HN 0.801 nan 8.290 nan 0.000 0.647 243 K N 0.167 120.571 120.400 0.007 0.000 2.437 243 K HA 0.415 4.735 4.320 0.000 0.000 0.198 243 K C 0.921 177.525 176.600 0.005 0.000 1.024 243 K CA 0.491 56.780 56.287 0.004 0.000 1.148 243 K CB 0.794 33.295 32.500 0.003 0.000 0.860 243 K HN 1.072 nan 8.250 nan 0.000 0.515 244 G N 0.636 109.441 108.800 0.008 0.000 2.735 244 G HA2 0.406 4.366 3.960 0.000 0.000 0.301 244 G HA3 0.406 4.366 3.960 0.000 0.000 0.301 244 G C -0.893 174.012 174.900 0.008 0.000 1.279 244 G CA -0.685 44.421 45.100 0.010 0.000 1.019 244 G HN 0.241 nan 8.290 nan 0.000 0.497 245 S N -1.567 114.138 115.700 0.009 0.000 2.768 245 S HA 0.848 5.318 4.470 0.000 0.000 0.300 245 S C -0.327 174.281 174.600 0.013 0.000 1.122 245 S CA -0.663 57.542 58.200 0.008 0.000 0.995 245 S CB 1.817 65.020 63.200 0.006 0.000 1.195 245 S HN 0.652 nan 8.310 nan 0.000 0.547 246 M N 1.784 121.392 119.600 0.013 0.000 2.413 246 M HA 0.356 4.836 4.480 0.000 0.000 0.287 246 M C -0.536 175.774 176.300 0.018 0.000 1.186 246 M CA -0.383 54.928 55.300 0.019 0.000 0.927 246 M CB 2.409 35.024 32.600 0.025 0.000 1.715 246 M HN 1.077 nan 8.290 nan 0.000 0.478 247 S N 2.735 118.446 115.700 0.017 0.000 2.624 247 S HA 0.381 4.851 4.470 0.000 0.000 0.263 247 S C 0.994 175.608 174.600 0.023 0.000 1.287 247 S CA -0.645 57.563 58.200 0.015 0.000 0.990 247 S CB 0.649 63.854 63.200 0.008 0.000 0.950 247 S HN 0.783 nan 8.310 nan 0.000 0.561 248 L N 0.765 122.000 121.223 0.020 0.000 1.989 248 L HA -0.190 4.150 4.340 0.000 0.000 0.211 248 L C 3.063 179.951 176.870 0.030 0.000 1.071 248 L CA 1.781 56.636 54.840 0.025 0.000 0.749 248 L CB -0.761 41.309 42.059 0.018 0.000 0.890 248 L HN 0.765 nan 8.230 nan 0.000 0.431 249 Q N -0.464 119.348 119.800 0.020 0.000 2.224 249 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 249 Q C 1.816 177.829 176.000 0.023 0.000 0.970 249 Q CA 1.150 56.963 55.803 0.016 0.000 0.865 249 Q CB -0.047 28.695 28.738 0.005 0.000 0.922 249 Q HN 0.467 nan 8.270 nan 0.000 0.445 250 D N 0.688 121.105 120.400 0.027 0.000 2.104 250 D HA -0.154 4.486 4.640 0.000 0.000 0.194 250 D C 1.767 178.110 176.300 0.071 0.000 0.994 250 D CA 1.074 55.097 54.000 0.038 0.000 0.830 250 D CB -0.106 40.715 40.800 0.036 0.000 0.959 250 D HN 0.255 nan 8.370 nan 0.000 0.452 251 I N 0.867 121.489 120.570 0.087 0.000 2.252 251 I HA -0.225 3.945 4.170 0.000 0.000 0.245 251 I C 2.202 178.400 176.117 0.135 0.000 1.102 251 I CA 0.918 62.309 61.300 0.152 0.000 1.385 251 I CB -0.109 37.972 38.000 0.135 0.000 1.064 251 I HN -0.075 nan 8.210 nan 0.000 0.414 252 D N 0.815 121.258 120.400 0.070 0.000 2.092 252 D HA -0.239 4.401 4.640 0.000 0.000 0.193 252 D C 2.174 178.473 176.300 -0.002 0.000 0.994 252 D CA 1.749 55.767 54.000 0.030 0.000 0.828 252 D CB -0.064 40.747 40.800 0.019 0.000 0.963 252 D HN 0.368 nan 8.370 nan 0.000 0.450 253 Q N -0.200 119.604 119.800 0.008 0.000 2.124 253 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 253 Q C 2.256 178.246 176.000 -0.017 0.000 0.977 253 Q CA 1.384 57.182 55.803 -0.008 0.000 0.850 253 Q CB -0.147 28.593 28.738 0.002 0.000 0.901 253 Q HN 0.314 nan 8.270 nan 0.000 0.429 254 A N 1.440 124.279 122.820 0.031 0.000 1.908 254 A HA -0.280 4.040 4.320 0.000 0.000 0.218 254 A C 1.964 179.470 177.584 -0.130 0.000 1.181 254 A CA 1.942 54.025 52.037 0.076 0.000 0.627 254 A CB -0.552 18.611 19.000 0.272 0.000 0.818 254 A HN 0.449 nan 8.150 nan 0.000 0.445 255 E N 0.469 120.442 120.200 -0.377 0.000 2.072 255 E HA -0.171 4.179 4.350 0.000 0.000 0.190 255 E C 1.730 178.104 176.600 -0.376 0.000 0.982 255 E CA 1.609 57.476 56.400 -0.888 0.000 0.803 255 E CB -0.535 28.671 29.700 -0.824 0.000 0.755 255 E HN 0.515 nan 8.360 nan 0.000 0.453 256 N N -0.003 118.576 118.700 -0.201 0.000 2.036 256 N HA -0.150 4.590 4.740 0.000 0.000 0.195 256 N C 1.712 177.147 175.510 -0.125 0.000 1.037 256 N CA 2.447 55.419 53.050 -0.131 0.000 0.855 256 N CB -0.637 37.801 38.487 -0.081 0.000 1.033 256 N HN 0.357 nan 8.380 nan 0.000 0.423 257 T N 1.368 115.864 114.554 -0.096 0.000 2.674 257 T HA -0.089 4.261 4.350 0.000 0.000 0.265 257 T C 2.016 176.682 174.700 -0.057 0.000 1.039 257 T CA 1.553 63.617 62.100 -0.060 0.000 1.150 257 T CB -0.520 68.333 68.868 -0.025 0.000 0.864 257 T HN 0.370 nan 8.240 nan 0.000 0.427 258 A N 1.657 124.442 122.820 -0.058 0.000 1.917 258 A HA -0.209 4.111 4.320 0.000 0.000 0.219 258 A C 2.308 179.832 177.584 -0.101 0.000 1.182 258 A CA 2.215 54.276 52.037 0.040 0.000 0.633 258 A CB -0.671 18.396 19.000 0.111 0.000 0.819 258 A HN 0.453 nan 8.150 nan 0.000 0.448 259 R N 0.141 120.465 120.500 -0.293 0.000 2.066 259 R HA -0.121 4.219 4.340 0.000 0.000 0.232 259 R C 2.437 178.505 176.300 -0.387 0.000 1.131 259 R CA 1.973 57.696 56.100 -0.628 0.000 0.955 259 R CB -0.308 29.715 30.300 -0.461 0.000 0.851 259 R HN 0.648 nan 8.270 nan 0.000 0.432 260 S N -1.223 114.350 115.700 -0.213 0.000 2.481 260 S HA -0.050 4.420 4.470 0.000 0.000 0.231 260 S C 1.656 176.198 174.600 -0.097 0.000 0.996 260 S CA 1.253 59.369 58.200 -0.140 0.000 0.942 260 S CB -0.034 63.110 63.200 -0.094 0.000 0.768 260 S HN 0.317 nan 8.310 nan 0.000 0.520 261 T N 2.609 117.123 114.554 -0.067 0.000 2.812 261 T HA 0.184 4.534 4.350 0.000 0.000 0.264 261 T C 2.269 176.955 174.700 -0.023 0.000 1.042 261 T CA 1.124 63.234 62.100 0.017 0.000 1.140 261 T CB -0.787 68.161 68.868 0.132 0.000 0.870 261 T HN 0.604 nan 8.240 nan 0.000 0.445 262 A N 1.422 124.180 122.820 -0.104 0.000 1.948 262 A HA -0.123 4.197 4.320 0.000 0.000 0.220 262 A C 2.556 180.063 177.584 -0.128 0.000 1.177 262 A CA 1.726 53.684 52.037 -0.132 0.000 0.636 262 A CB -1.203 17.585 19.000 -0.352 0.000 0.815 262 A HN 0.370 nan 8.150 nan 0.000 0.449 263 V N 0.035 119.861 119.914 -0.146 0.000 2.255 263 V HA -0.331 3.789 4.120 0.000 0.000 0.247 263 V C 2.420 178.466 176.094 -0.079 0.000 1.051 263 V CA 2.516 64.750 62.300 -0.110 0.000 1.018 263 V CB -0.878 30.882 31.823 -0.106 0.000 0.641 263 V HN 0.587 nan 8.190 nan 0.000 0.445 264 K N -0.103 120.257 120.400 -0.066 0.000 2.063 264 K HA -0.185 4.135 4.320 0.000 0.000 0.208 264 K C 2.106 178.662 176.600 -0.072 0.000 1.048 264 K CA 1.552 57.807 56.287 -0.052 0.000 0.928 264 K CB -0.462 32.023 32.500 -0.025 0.000 0.713 264 K HN 0.259 nan 8.250 nan 0.000 0.442 265 L N 1.149 122.308 121.223 -0.107 0.000 2.093 265 L HA -0.085 4.255 4.340 0.000 0.000 0.208 265 L C 1.841 178.642 176.870 -0.114 0.000 1.085 265 L CA 1.372 56.108 54.840 -0.173 0.000 0.755 265 L CB -0.173 41.703 42.059 -0.306 0.000 0.904 265 L HN 0.135 nan 8.230 nan 0.000 0.435 266 L N -0.935 120.237 121.223 -0.084 0.000 2.093 266 L HA -0.188 4.152 4.340 0.000 0.000 0.208 266 L C 2.469 179.304 176.870 -0.058 0.000 1.085 266 L CA 1.263 56.066 54.840 -0.062 0.000 0.755 266 L CB -0.443 41.584 42.059 -0.053 0.000 0.904 266 L HN 0.318 nan 8.230 nan 0.000 0.435 267 E N -0.333 119.833 120.200 -0.057 0.000 2.077 267 E HA -0.271 4.079 4.350 0.000 0.000 0.193 267 E C 2.042 178.615 176.600 -0.046 0.000 0.989 267 E CA 1.192 57.562 56.400 -0.051 0.000 0.800 267 E CB -0.016 29.655 29.700 -0.049 0.000 0.746 267 E HN 0.461 nan 8.360 nan 0.000 0.452 268 E N 0.551 120.730 120.200 -0.035 0.000 2.106 268 E HA -0.176 4.174 4.350 0.000 0.000 0.192 268 E C 2.151 178.805 176.600 0.090 0.000 0.984 268 E CA 0.335 56.738 56.400 0.004 0.000 0.806 268 E CB 0.066 29.775 29.700 0.015 0.000 0.750 268 E HN 0.060 nan 8.360 nan 0.000 0.458 269 L N 1.634 122.878 121.223 0.035 0.000 2.012 269 L HA -0.212 4.128 4.340 0.000 0.000 0.210 269 L C 1.907 178.776 176.870 -0.002 0.000 1.073 269 L CA 1.921 56.778 54.840 0.027 0.000 0.748 269 L CB -0.243 41.786 42.059 -0.049 0.000 0.891 269 L HN -0.054 nan 8.230 nan 0.000 0.431 270 K N -0.622 119.746 120.400 -0.053 0.000 2.057 270 K HA -0.179 4.141 4.320 0.000 0.000 0.206 270 K C 2.150 178.705 176.600 -0.075 0.000 1.050 270 K CA 1.572 57.804 56.287 -0.092 0.000 0.935 270 K CB -0.165 32.282 32.500 -0.087 0.000 0.715 270 K HN 0.273 nan 8.250 nan 0.000 0.439 271 K N 0.021 120.375 120.400 -0.078 0.000 2.074 271 K HA -0.213 4.107 4.320 0.000 0.000 0.209 271 K C 2.009 178.521 176.600 -0.147 0.000 1.048 271 K CA 1.831 58.042 56.287 -0.127 0.000 0.926 271 K CB -0.214 32.176 32.500 -0.184 0.000 0.713 271 K HN 0.292 nan 8.250 nan 0.000 0.444 272 H N 0.016 119.050 119.070 -0.061 0.000 2.389 272 H HA -0.025 4.531 4.556 0.000 0.000 0.299 272 H C 1.706 177.002 175.328 -0.053 0.000 1.081 272 H CA 1.276 57.294 56.048 -0.050 0.000 1.345 272 H CB 0.081 29.813 29.762 -0.050 0.000 1.393 272 H HN 0.058 nan 8.280 nan 0.000 0.520 273 L N -0.812 120.428 121.223 0.029 0.000 2.492 273 L HA 0.133 4.473 4.340 0.000 0.000 0.223 273 L C 1.062 177.909 176.870 -0.039 0.000 1.132 273 L CA 0.444 55.261 54.840 -0.038 0.000 0.850 273 L CB -0.077 41.867 42.059 -0.192 0.000 0.966 273 L HN 0.494 nan 8.230 nan 0.000 0.454 274 G N 1.347 110.122 108.800 -0.042 0.000 2.289 274 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 274 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 274 G C 0.348 175.219 174.900 -0.049 0.000 1.089 274 G CA 0.154 45.231 45.100 -0.038 0.000 0.939 274 G HN 0.277 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.524 120.570 -0.076 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 275 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494