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 2v1c_1_B DATA FIRST_RESID 2 DATA SEQUENCE KYPPSLVSLI RELSRLPGIG PKSAQRLAFH LFEQPREDIE RLASALLEAK DATA SEQUENCE RDLHVCPICF NITDAEKCDV CADPSRDQRT ICVVEEPGDV IALERSGEYR DATA SEQUENCE GLYHVLHGVL SPMNGVGPDK LHIKPLLPRV GQGMEVILAT GTTVEGDATA DATA SEQUENCE LYLQRLLEPL GAAISRIAYG VPVGGSLEYT DEVTLGRALT GRQTVSKPQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.245 176.600 -0.592 0.000 0.988 2 K CA 0.000 56.002 56.287 -0.476 0.000 0.838 2 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 3 Y N 0.473 120.786 120.300 0.022 0.000 2.972 3 Y HA 0.180 4.733 4.550 0.005 0.000 0.229 3 Y C -1.499 174.412 175.900 0.020 0.000 0.980 3 Y CA -0.338 57.773 58.100 0.019 0.000 1.475 3 Y CB -0.460 38.012 38.460 0.020 0.000 1.459 3 Y HN 0.392 nan 8.280 nan 0.000 0.460 4 P HA -0.050 nan 4.420 nan 0.000 0.253 4 P C -2.241 175.104 177.300 0.075 0.000 1.170 4 P CA -0.324 62.850 63.100 0.123 0.000 0.806 4 P CB 0.643 32.415 31.700 0.120 0.000 0.775 5 P HA -0.224 nan 4.420 nan 0.000 0.218 5 P C 1.483 178.797 177.300 0.023 0.000 1.146 5 P CA 1.519 64.641 63.100 0.036 0.000 0.820 5 P CB -0.149 31.573 31.700 0.036 0.000 0.778 6 S N -0.457 115.264 115.700 0.034 0.000 2.383 6 S HA -0.135 4.338 4.470 0.005 0.000 0.227 6 S C 2.008 176.616 174.600 0.012 0.000 1.026 6 S CA 0.941 59.158 58.200 0.028 0.000 0.981 6 S CB -1.551 61.677 63.200 0.046 0.000 0.818 6 S HN 0.056 nan 8.310 nan 0.000 0.472 7 L N 1.851 123.080 121.223 0.011 0.000 2.072 7 L HA 0.189 4.532 4.340 0.005 0.000 0.205 7 L C 2.439 179.266 176.870 -0.071 0.000 1.079 7 L CA 1.309 56.125 54.840 -0.041 0.000 0.752 7 L CB -0.869 41.167 42.059 -0.037 0.000 0.906 7 L HN 0.226 nan 8.230 nan 0.000 0.436 8 V N -0.918 118.969 119.914 -0.045 0.000 2.490 8 V HA -0.239 3.883 4.120 0.005 0.000 0.250 8 V C 2.772 178.840 176.094 -0.043 0.000 1.061 8 V CA 1.743 64.011 62.300 -0.053 0.000 1.064 8 V CB -0.534 31.267 31.823 -0.036 0.000 0.670 8 V HN 0.641 nan 8.190 nan 0.000 0.461 9 S N -0.959 114.725 115.700 -0.027 0.000 2.406 9 S HA -0.054 4.418 4.470 0.005 0.000 0.228 9 S C 1.939 176.523 174.600 -0.027 0.000 1.020 9 S CA 1.114 59.302 58.200 -0.020 0.000 0.965 9 S CB -0.138 63.058 63.200 -0.006 0.000 0.798 9 S HN 0.518 nan 8.310 nan 0.000 0.488 10 L N 1.059 122.260 121.223 -0.036 0.000 2.072 10 L HA -0.024 4.319 4.340 0.005 0.000 0.205 10 L C 2.098 178.934 176.870 -0.057 0.000 1.079 10 L CA 0.929 55.745 54.840 -0.040 0.000 0.752 10 L CB -0.346 41.686 42.059 -0.044 0.000 0.906 10 L HN 0.341 nan 8.230 nan 0.000 0.436 11 I N -0.189 120.331 120.570 -0.084 0.000 2.208 11 I HA -0.333 3.839 4.170 0.005 0.000 0.245 11 I C 2.626 178.707 176.117 -0.059 0.000 1.097 11 I CA 1.387 62.633 61.300 -0.091 0.000 1.363 11 I CB -1.407 36.525 38.000 -0.113 0.000 1.051 11 I HN 0.379 nan 8.210 nan 0.000 0.413 12 R N 0.959 121.430 120.500 -0.048 0.000 2.096 12 R HA -0.183 4.160 4.340 0.005 0.000 0.229 12 R C 2.250 178.534 176.300 -0.027 0.000 1.134 12 R CA 1.646 57.725 56.100 -0.034 0.000 0.917 12 R CB -0.050 30.233 30.300 -0.028 0.000 0.832 12 R HN 0.237 nan 8.270 nan 0.000 0.430 13 E N 0.867 121.053 120.200 -0.023 0.000 2.097 13 E HA -0.230 4.122 4.350 0.005 0.000 0.196 13 E C 2.130 178.720 176.600 -0.017 0.000 1.000 13 E CA 1.257 57.647 56.400 -0.016 0.000 0.804 13 E CB -0.380 29.313 29.700 -0.012 0.000 0.740 13 E HN 0.435 nan 8.360 nan 0.000 0.454 14 L N 1.140 122.350 121.223 -0.022 0.000 2.027 14 L HA -0.157 4.186 4.340 0.005 0.000 0.206 14 L C 2.525 179.382 176.870 -0.022 0.000 1.074 14 L CA 1.508 56.336 54.840 -0.020 0.000 0.745 14 L CB -0.566 41.477 42.059 -0.026 0.000 0.898 14 L HN 0.140 nan 8.230 nan 0.000 0.433 15 S N -0.300 115.384 115.700 -0.028 0.000 2.500 15 S HA -0.232 4.241 4.470 0.005 0.000 0.239 15 S C 1.943 176.532 174.600 -0.020 0.000 0.989 15 S CA 0.911 59.095 58.200 -0.026 0.000 0.951 15 S CB -0.494 62.687 63.200 -0.031 0.000 0.759 15 S HN 0.399 nan 8.310 nan 0.000 0.523 16 R N 0.248 120.737 120.500 -0.017 0.000 2.299 16 R HA 0.304 4.646 4.340 0.005 0.000 0.197 16 R C 0.071 176.365 176.300 -0.011 0.000 0.971 16 R CA 0.005 56.097 56.100 -0.013 0.000 1.030 16 R CB -0.166 30.128 30.300 -0.011 0.000 0.932 16 R HN 0.424 nan 8.270 nan 0.000 0.477 17 L N 2.804 124.020 121.223 -0.012 0.000 2.375 17 L HA 0.378 4.721 4.340 0.005 0.000 0.271 17 L C -1.854 175.008 176.870 -0.012 0.000 1.107 17 L CA -2.377 52.456 54.840 -0.010 0.000 0.806 17 L CB 0.863 42.916 42.059 -0.010 0.000 1.146 17 L HN 0.054 nan 8.230 nan 0.000 0.447 18 P HA 0.070 nan 4.420 nan 0.000 0.271 18 P C 0.477 177.768 177.300 -0.014 0.000 1.216 18 P CA 0.171 63.263 63.100 -0.012 0.000 0.776 18 P CB 1.053 32.746 31.700 -0.012 0.000 0.881 19 G N 2.149 110.940 108.800 -0.015 0.000 2.198 19 G HA2 -0.224 3.739 3.960 0.005 0.000 0.260 19 G HA3 -0.224 3.739 3.960 0.005 0.000 0.260 19 G C -0.022 174.868 174.900 -0.017 0.000 1.025 19 G CA -0.033 45.058 45.100 -0.016 0.000 0.769 19 G HN 0.570 nan 8.290 nan 0.000 0.507 20 I N 0.576 121.135 120.570 -0.017 0.000 2.588 20 I HA 0.409 4.582 4.170 0.005 0.000 0.278 20 I C 0.788 176.893 176.117 -0.019 0.000 1.144 20 I CA -0.399 60.890 61.300 -0.019 0.000 1.074 20 I CB 1.292 39.281 38.000 -0.019 0.000 1.235 20 I HN 0.210 nan 8.210 nan 0.000 0.472 21 G N 4.930 113.718 108.800 -0.019 0.000 2.528 21 G HA2 0.391 4.354 3.960 0.005 0.000 0.289 21 G HA3 0.391 4.354 3.960 0.005 0.000 0.289 21 G C -1.929 172.956 174.900 -0.023 0.000 1.192 21 G CA -1.167 43.922 45.100 -0.020 0.000 0.921 21 G HN 0.284 nan 8.290 nan 0.000 0.512 22 P HA -0.249 nan 4.420 nan 0.000 0.218 22 P C 1.842 179.123 177.300 -0.032 0.000 1.165 22 P CA 1.980 65.061 63.100 -0.032 0.000 0.922 22 P CB 0.170 31.853 31.700 -0.029 0.000 0.794 23 K N -0.935 119.453 120.400 -0.021 0.000 2.063 23 K HA -0.147 4.175 4.320 0.005 0.000 0.208 23 K C 2.349 178.943 176.600 -0.011 0.000 1.048 23 K CA 1.863 58.143 56.287 -0.011 0.000 0.928 23 K CB -0.639 31.858 32.500 -0.005 0.000 0.713 23 K HN -0.021 nan 8.250 nan 0.000 0.442 24 S N -0.628 115.063 115.700 -0.015 0.000 2.428 24 S HA -0.002 4.471 4.470 0.005 0.000 0.230 24 S C 1.773 176.358 174.600 -0.024 0.000 1.014 24 S CA 0.877 59.068 58.200 -0.015 0.000 0.957 24 S CB -0.145 63.045 63.200 -0.017 0.000 0.784 24 S HN 0.455 nan 8.310 nan 0.000 0.499 25 A N 1.004 123.802 122.820 -0.037 0.000 1.873 25 A HA -0.109 4.214 4.320 0.005 0.000 0.215 25 A C 2.146 179.676 177.584 -0.090 0.000 1.186 25 A CA 1.595 53.600 52.037 -0.053 0.000 0.616 25 A CB -0.873 18.093 19.000 -0.057 0.000 0.823 25 A HN 0.671 nan 8.150 nan 0.000 0.442 26 Q N -0.518 119.218 119.800 -0.107 0.000 2.050 26 Q HA -0.215 4.127 4.340 0.005 0.000 0.202 26 Q C 2.352 178.277 176.000 -0.126 0.000 0.980 26 Q CA 1.656 57.339 55.803 -0.200 0.000 0.840 26 Q CB -0.199 28.465 28.738 -0.124 0.000 0.898 26 Q HN 0.640 nan 8.270 nan 0.000 0.424 27 R N -0.061 120.441 120.500 0.003 0.000 2.117 27 R HA -0.186 4.157 4.340 0.005 0.000 0.243 27 R C 2.370 178.720 176.300 0.082 0.000 1.143 27 R CA 1.484 57.631 56.100 0.079 0.000 0.968 27 R CB -0.224 30.102 30.300 0.044 0.000 0.863 27 R HN 0.318 nan 8.270 nan 0.000 0.444 28 L N -0.398 120.839 121.223 0.023 0.000 2.131 28 L HA -0.021 4.322 4.340 0.005 0.000 0.206 28 L C 2.274 179.191 176.870 0.078 0.000 1.087 28 L CA 1.405 56.279 54.840 0.056 0.000 0.767 28 L CB -0.195 41.873 42.059 0.015 0.000 0.917 28 L HN 0.194 nan 8.230 nan 0.000 0.441 29 A N -0.838 121.944 122.820 -0.063 0.000 1.930 29 A HA -0.179 4.144 4.320 0.005 0.000 0.217 29 A C 2.046 179.619 177.584 -0.018 0.000 1.175 29 A CA 1.394 53.360 52.037 -0.119 0.000 0.627 29 A CB -0.962 17.840 19.000 -0.330 0.000 0.815 29 A HN 0.466 nan 8.150 nan 0.000 0.443 30 F N -1.438 118.557 119.950 0.076 0.000 2.699 30 F HA -0.055 4.474 4.527 0.004 0.000 0.298 30 F C 2.118 178.006 175.800 0.146 0.000 1.154 30 F CA 0.922 58.955 58.000 0.055 0.000 1.457 30 F CB -0.030 38.957 39.000 -0.021 0.000 1.106 30 F HN 0.564 nan 8.300 nan 0.000 0.585 31 H N -0.168 119.042 119.070 0.234 0.000 2.486 31 H HA 0.089 4.648 4.556 0.005 0.000 0.287 31 H C 1.903 177.327 175.328 0.160 0.000 1.010 31 H CA 1.044 57.194 56.048 0.171 0.000 1.324 31 H CB -0.113 29.711 29.762 0.104 0.000 1.446 31 H HN 0.178 nan 8.280 nan 0.000 0.537 32 L N -0.414 120.823 121.223 0.023 0.000 2.201 32 L HA -0.067 4.276 4.340 0.005 0.000 0.212 32 L C 1.928 178.806 176.870 0.013 0.000 1.105 32 L CA 0.905 55.722 54.840 -0.039 0.000 0.775 32 L CB -0.391 41.707 42.059 0.066 0.000 0.913 32 L HN 0.303 nan 8.230 nan 0.000 0.440 33 F N 0.945 120.885 119.950 -0.016 0.000 2.146 33 F HA -0.191 4.339 4.527 0.005 0.000 0.298 33 F C 2.351 178.141 175.800 -0.017 0.000 1.096 33 F CA 1.510 59.527 58.000 0.027 0.000 1.275 33 F CB 0.062 39.146 39.000 0.140 0.000 1.008 33 F HN -0.002 nan 8.300 nan 0.000 0.480 34 E N -0.216 120.077 120.200 0.154 0.000 2.478 34 E HA -0.090 4.263 4.350 0.005 0.000 0.198 34 E C 0.344 176.883 176.600 -0.103 0.000 1.046 34 E CA 0.004 56.426 56.400 0.036 0.000 0.870 34 E CB 0.086 29.837 29.700 0.084 0.000 0.818 34 E HN 0.378 nan 8.360 nan 0.000 0.527 35 Q N 1.053 120.754 119.800 -0.166 0.000 2.260 35 Q HA 0.235 4.578 4.340 0.005 0.000 0.242 35 Q C -2.119 173.807 176.000 -0.124 0.000 0.932 35 Q CA -2.010 53.700 55.803 -0.155 0.000 0.891 35 Q CB 0.452 29.077 28.738 -0.188 0.000 1.222 35 Q HN 0.083 nan 8.270 nan 0.000 0.453 36 P HA 0.141 nan 4.420 nan 0.000 0.279 36 P C 0.270 177.532 177.300 -0.062 0.000 1.239 36 P CA -0.219 62.836 63.100 -0.074 0.000 0.789 36 P CB 0.916 32.585 31.700 -0.051 0.000 0.933 37 R N 2.244 122.707 120.500 -0.062 0.000 2.211 37 R HA -0.205 4.137 4.340 0.005 0.000 0.240 37 R C 0.912 177.192 176.300 -0.032 0.000 1.144 37 R CA 1.674 57.745 56.100 -0.049 0.000 0.992 37 R CB -0.280 29.991 30.300 -0.047 0.000 0.869 37 R HN 0.306 nan 8.270 nan 0.000 0.462 38 E N 1.034 121.217 120.200 -0.028 0.000 2.118 38 E HA -0.167 4.186 4.350 0.005 0.000 0.195 38 E C 1.393 177.985 176.600 -0.013 0.000 0.992 38 E CA 1.767 58.157 56.400 -0.018 0.000 0.804 38 E CB -0.156 29.535 29.700 -0.015 0.000 0.741 38 E HN 0.489 nan 8.360 nan 0.000 0.458 39 D N -0.156 120.234 120.400 -0.015 0.000 2.091 39 D HA -0.081 4.562 4.640 0.005 0.000 0.199 39 D C 1.852 178.150 176.300 -0.004 0.000 0.980 39 D CA 0.612 54.608 54.000 -0.006 0.000 0.831 39 D CB -0.182 40.614 40.800 -0.005 0.000 0.987 39 D HN 0.061 nan 8.370 nan 0.000 0.460 40 I N 1.580 122.142 120.570 -0.013 0.000 2.145 40 I HA -0.257 3.915 4.170 0.005 0.000 0.244 40 I C 2.072 178.187 176.117 -0.004 0.000 1.075 40 I CA 1.382 62.678 61.300 -0.008 0.000 1.332 40 I CB -1.301 36.687 38.000 -0.019 0.000 1.033 40 I HN 0.178 nan 8.210 nan 0.000 0.410 41 E N 0.420 120.615 120.200 -0.008 0.000 2.038 41 E HA -0.244 4.108 4.350 0.005 0.000 0.195 41 E C 2.380 178.979 176.600 -0.001 0.000 1.000 41 E CA 1.193 57.590 56.400 -0.005 0.000 0.803 41 E CB -0.284 29.411 29.700 -0.008 0.000 0.750 41 E HN 0.389 nan 8.360 nan 0.000 0.448 42 R N 0.809 121.308 120.500 -0.001 0.000 2.120 42 R HA -0.102 4.241 4.340 0.005 0.000 0.234 42 R C 2.385 178.688 176.300 0.005 0.000 1.123 42 R CA 0.682 56.782 56.100 0.002 0.000 0.975 42 R CB -0.130 30.171 30.300 0.002 0.000 0.866 42 R HN 0.213 nan 8.270 nan 0.000 0.446 43 L N -0.224 121.003 121.223 0.007 0.000 2.023 43 L HA -0.096 4.247 4.340 0.005 0.000 0.205 43 L C 2.332 179.206 176.870 0.008 0.000 1.073 43 L CA 1.517 56.364 54.840 0.011 0.000 0.745 43 L CB -0.527 41.542 42.059 0.018 0.000 0.900 43 L HN 0.307 nan 8.230 nan 0.000 0.435 44 A N 0.050 122.874 122.820 0.006 0.000 1.865 44 A HA -0.290 4.032 4.320 0.005 0.000 0.217 44 A C 2.486 180.072 177.584 0.004 0.000 1.191 44 A CA 2.506 54.545 52.037 0.005 0.000 0.623 44 A CB -1.061 17.941 19.000 0.003 0.000 0.826 44 A HN 0.660 nan 8.150 nan 0.000 0.444 45 S N 0.357 116.059 115.700 0.003 0.000 2.359 45 S HA -0.075 4.398 4.470 0.005 0.000 0.224 45 S C 2.164 176.765 174.600 0.002 0.000 1.035 45 S CA 1.803 60.005 58.200 0.002 0.000 1.018 45 S CB -0.974 62.227 63.200 0.001 0.000 0.876 45 S HN 1.131 nan 8.310 nan 0.000 0.448 46 A N 2.051 124.872 122.820 0.002 0.000 1.917 46 A HA 0.000 4.323 4.320 0.005 0.000 0.219 46 A C 2.389 179.974 177.584 0.001 0.000 1.182 46 A CA 1.731 53.769 52.037 0.001 0.000 0.633 46 A CB -1.041 17.960 19.000 0.002 0.000 0.819 46 A HN 0.566 nan 8.150 nan 0.000 0.448 47 L N -0.821 120.404 121.223 0.003 0.000 1.970 47 L HA -0.221 4.122 4.340 0.005 0.000 0.212 47 L C 2.696 179.569 176.870 0.004 0.000 1.071 47 L CA 1.613 56.455 54.840 0.004 0.000 0.751 47 L CB -0.512 41.550 42.059 0.005 0.000 0.889 47 L HN 0.419 nan 8.230 nan 0.000 0.432 48 L N -0.764 120.462 121.223 0.005 0.000 1.994 48 L HA -0.238 4.105 4.340 0.005 0.000 0.208 48 L C 2.534 179.408 176.870 0.007 0.000 1.071 48 L CA 1.431 56.275 54.840 0.006 0.000 0.745 48 L CB -0.723 41.340 42.059 0.006 0.000 0.892 48 L HN 0.290 nan 8.230 nan 0.000 0.431 49 E N 0.346 120.549 120.200 0.004 0.000 2.086 49 E HA -0.300 4.053 4.350 0.005 0.000 0.200 49 E C 2.260 178.861 176.600 0.002 0.000 1.012 49 E CA 1.455 57.858 56.400 0.004 0.000 0.812 49 E CB -0.287 29.413 29.700 0.000 0.000 0.743 49 E HN 0.549 nan 8.360 nan 0.000 0.453 50 A N 1.706 124.526 122.820 -0.001 0.000 1.858 50 A HA -0.199 4.124 4.320 0.005 0.000 0.216 50 A C 2.115 179.700 177.584 0.002 0.000 1.190 50 A CA 1.286 53.320 52.037 -0.005 0.000 0.617 50 A CB -0.353 18.643 19.000 -0.007 0.000 0.827 50 A HN -0.035 nan 8.150 nan 0.000 0.443 51 K N -0.094 120.311 120.400 0.008 0.000 2.160 51 K HA -0.171 4.151 4.320 0.005 0.000 0.206 51 K C 2.161 178.775 176.600 0.024 0.000 1.047 51 K CA 1.701 57.997 56.287 0.016 0.000 0.930 51 K CB -0.272 32.236 32.500 0.015 0.000 0.720 51 K HN 0.586 nan 8.250 nan 0.000 0.450 52 R N 0.216 120.729 120.500 0.022 0.000 2.055 52 R HA -0.062 4.281 4.340 0.005 0.000 0.221 52 R C 1.349 177.677 176.300 0.047 0.000 1.154 52 R CA 1.393 57.512 56.100 0.031 0.000 0.975 52 R CB -0.050 30.265 30.300 0.024 0.000 0.869 52 R HN 0.016 nan 8.270 nan 0.000 0.437 53 D N 0.722 121.140 120.400 0.030 0.000 2.219 53 D HA -0.070 4.573 4.640 0.005 0.000 0.205 53 D C 0.096 176.389 176.300 -0.012 0.000 0.970 53 D CA 0.638 54.655 54.000 0.029 0.000 0.851 53 D CB -0.016 40.784 40.800 -0.000 0.000 0.943 53 D HN 0.068 nan 8.370 nan 0.000 0.488 54 L N 1.457 122.662 121.223 -0.030 0.000 2.313 54 L HA 0.231 4.574 4.340 0.005 0.000 0.282 54 L C 0.041 176.895 176.870 -0.026 0.000 1.092 54 L CA 0.117 54.900 54.840 -0.095 0.000 0.831 54 L CB 0.331 42.359 42.059 -0.050 0.000 1.159 54 L HN 0.148 nan 8.230 nan 0.000 0.442 55 H N 1.220 120.289 119.070 -0.002 0.000 2.990 55 H HA 0.651 5.210 4.556 0.005 0.000 0.343 55 H C -1.109 174.208 175.328 -0.018 0.000 1.270 55 H CA -1.196 54.847 56.048 -0.007 0.000 1.118 55 H CB 0.899 30.649 29.762 -0.018 0.000 1.861 55 H HN 0.216 nan 8.280 nan 0.000 0.544 56 V N 0.912 120.937 119.914 0.185 0.000 2.649 56 V HA 0.189 4.311 4.120 0.005 0.000 0.292 56 V C 0.400 176.509 176.094 0.026 0.000 1.055 56 V CA -0.516 61.827 62.300 0.073 0.000 1.023 56 V CB 0.635 32.472 31.823 0.023 0.000 0.992 56 V HN 1.080 nan 8.190 nan 0.000 0.480 57 C N 9.528 128.755 119.300 -0.122 0.000 2.653 57 C HA 0.335 4.798 4.460 0.005 0.000 0.421 57 C C -0.327 174.284 174.990 -0.632 0.000 1.334 57 C CA -0.822 58.063 59.018 -0.222 0.000 1.885 57 C CB 0.610 28.246 27.740 -0.174 0.000 2.645 57 C HN 0.884 nan 8.230 nan 0.000 0.601 58 P HA -0.101 nan 4.420 nan 0.000 0.219 58 P C 1.533 178.490 177.300 -0.572 0.000 1.150 58 P CA 1.536 64.317 63.100 -0.531 0.000 0.814 58 P CB 0.057 31.622 31.700 -0.225 0.000 0.787 59 I N 1.024 121.386 120.570 -0.346 0.000 2.146 59 I HA -0.066 4.106 4.170 0.005 0.000 0.231 59 I C 1.975 178.052 176.117 -0.067 0.000 1.063 59 I CA 0.625 61.849 61.300 -0.126 0.000 1.340 59 I CB -2.002 35.977 38.000 -0.035 0.000 1.100 59 I HN 0.120 nan 8.210 nan 0.000 0.403 60 C N -0.395 118.875 119.300 -0.050 0.000 2.347 60 C HA 0.510 4.973 4.460 0.005 0.000 0.366 60 C C 0.500 175.360 174.990 -0.217 0.000 1.241 60 C CA -0.757 58.322 59.018 0.103 0.000 2.360 60 C CB 0.244 28.079 27.740 0.158 0.000 2.290 60 C HN 0.325 nan 8.230 nan 0.000 0.587 61 F N 1.110 120.941 119.950 -0.200 0.000 2.963 61 F HA 0.337 4.867 4.527 0.004 0.000 0.321 61 F C 0.739 176.552 175.800 0.022 0.000 1.234 61 F CA -0.398 57.502 58.000 -0.166 0.000 1.296 61 F CB -1.010 37.709 39.000 -0.468 0.000 0.981 61 F HN 0.653 nan 8.300 nan 0.000 0.507 62 N N 1.019 119.755 118.700 0.060 0.000 2.530 62 N HA 0.227 4.970 4.740 0.005 0.000 0.273 62 N C -0.063 175.457 175.510 0.016 0.000 1.173 62 N CA -0.104 52.970 53.050 0.040 0.000 0.967 62 N CB 0.777 39.276 38.487 0.021 0.000 1.109 62 N HN 0.185 nan 8.380 nan 0.000 0.453 63 I N 2.076 122.651 120.570 0.008 0.000 2.618 63 I HA 0.077 4.249 4.170 0.005 0.000 0.284 63 I C 0.657 176.716 176.117 -0.096 0.000 1.146 63 I CA 0.402 61.684 61.300 -0.031 0.000 1.425 63 I CB 0.105 38.094 38.000 -0.018 0.000 1.383 63 I HN 0.693 nan 8.210 nan 0.000 0.562 64 T N 0.696 115.128 114.554 -0.204 0.000 2.648 64 T HA 0.310 4.663 4.350 0.005 0.000 0.304 64 T C -0.567 173.812 174.700 -0.535 0.000 1.312 64 T CA -0.679 61.269 62.100 -0.255 0.000 1.023 64 T CB 1.745 70.523 68.868 -0.150 0.000 1.612 64 T HN 0.589 nan 8.240 nan 0.000 0.487 65 D N -1.020 119.163 120.400 -0.360 0.000 2.556 65 D HA 0.559 5.201 4.640 0.005 0.000 0.237 65 D C 0.468 176.794 176.300 0.044 0.000 1.296 65 D CA -0.084 53.748 54.000 -0.280 0.000 0.807 65 D CB 0.235 40.967 40.800 -0.113 0.000 1.084 65 D HN 0.804 nan 8.370 nan 0.000 0.510 66 A N 0.395 123.265 122.820 0.083 0.000 3.184 66 A HA 0.560 4.883 4.320 0.005 0.000 0.206 66 A C 0.914 178.609 177.584 0.186 0.000 1.262 66 A CA -0.377 51.744 52.037 0.140 0.000 0.891 66 A CB 0.835 19.865 19.000 0.051 0.000 1.526 66 A HN -0.074 nan 8.150 nan 0.000 0.508 67 E N -0.373 119.870 120.200 0.072 0.000 2.086 67 E HA 0.003 4.356 4.350 0.005 0.000 0.190 67 E C -0.445 176.165 176.600 0.018 0.000 0.975 67 E CA 0.917 57.330 56.400 0.021 0.000 0.813 67 E CB -0.010 29.689 29.700 -0.001 0.000 0.768 67 E HN 0.424 nan 8.360 nan 0.000 0.457 68 K N 0.135 120.547 120.400 0.020 0.000 2.385 68 K HA 0.272 4.595 4.320 0.005 0.000 0.248 68 K C -0.517 176.090 176.600 0.010 0.000 0.955 68 K CA -0.739 55.550 56.287 0.002 0.000 0.816 68 K CB 1.581 34.079 32.500 -0.003 0.000 1.250 68 K HN 0.144 nan 8.250 nan 0.000 0.434 69 C N -0.896 118.404 119.300 -0.000 0.000 2.700 69 C HA 0.186 4.649 4.460 0.005 0.000 0.397 69 C C 1.638 176.638 174.990 0.016 0.000 1.301 69 C CA -0.235 58.785 59.018 0.002 0.000 2.219 69 C CB 0.290 28.036 27.740 0.009 0.000 2.699 69 C HN 1.029 nan 8.230 nan 0.000 0.669 70 D N 0.387 120.796 120.400 0.015 0.000 2.221 70 D HA -0.134 4.509 4.640 0.005 0.000 0.204 70 D C 1.716 178.039 176.300 0.038 0.000 0.982 70 D CA 1.493 55.506 54.000 0.021 0.000 0.857 70 D CB 0.132 40.941 40.800 0.016 0.000 0.934 70 D HN 0.488 nan 8.370 nan 0.000 0.475 71 V N -0.458 119.496 119.914 0.068 0.000 2.323 71 V HA -0.246 3.877 4.120 0.005 0.000 0.244 71 V C 2.709 178.838 176.094 0.058 0.000 1.041 71 V CA 1.429 63.787 62.300 0.097 0.000 1.025 71 V CB -0.445 31.504 31.823 0.211 0.000 0.656 71 V HN 0.448 nan 8.190 nan 0.000 0.451 72 C N 0.195 119.527 119.300 0.054 0.000 2.432 72 C HA -0.085 4.377 4.460 0.005 0.000 0.277 72 C C 3.084 178.084 174.990 0.017 0.000 1.249 72 C CA 0.830 59.868 59.018 0.034 0.000 1.725 72 C CB -1.298 26.457 27.740 0.024 0.000 2.028 72 C HN 0.634 nan 8.230 nan 0.000 0.477 73 A N 0.075 122.904 122.820 0.015 0.000 1.835 73 A HA -0.142 4.181 4.320 0.005 0.000 0.215 73 A C 1.073 178.660 177.584 0.004 0.000 1.199 73 A CA 1.406 53.448 52.037 0.008 0.000 0.615 73 A CB -0.940 18.064 19.000 0.008 0.000 0.838 73 A HN 0.591 nan 8.150 nan 0.000 0.444 74 D N 0.377 120.781 120.400 0.006 0.000 2.923 74 D HA -0.058 4.585 4.640 0.005 0.000 0.220 74 D C -1.366 174.929 176.300 -0.010 0.000 1.099 74 D CA -0.132 53.868 54.000 -0.001 0.000 0.807 74 D CB 0.846 41.647 40.800 0.002 0.000 1.155 74 D HN 0.238 nan 8.370 nan 0.000 0.524 75 P HA -0.051 nan 4.420 nan 0.000 0.239 75 P C 0.927 178.212 177.300 -0.024 0.000 1.188 75 P CA 0.291 63.382 63.100 -0.016 0.000 0.794 75 P CB 0.208 31.901 31.700 -0.011 0.000 0.937 76 S N -1.257 114.428 115.700 -0.026 0.000 2.562 76 S HA 0.102 4.574 4.470 0.005 0.000 0.221 76 S C 1.100 175.668 174.600 -0.053 0.000 0.975 76 S CA -0.330 57.850 58.200 -0.034 0.000 0.918 76 S CB -0.577 62.607 63.200 -0.028 0.000 0.772 76 S HN 0.020 nan 8.310 nan 0.000 0.531 77 R N 2.251 122.715 120.500 -0.061 0.000 2.340 77 R HA 0.179 4.522 4.340 0.005 0.000 0.300 77 R C -0.745 175.489 176.300 -0.109 0.000 1.069 77 R CA -0.382 55.657 56.100 -0.101 0.000 0.984 77 R CB 0.355 30.597 30.300 -0.097 0.000 1.003 77 R HN 0.234 nan 8.270 nan 0.000 0.459 78 D N 2.554 122.862 120.400 -0.153 0.000 2.433 78 D HA -0.100 4.543 4.640 0.005 0.000 0.274 78 D C 0.601 176.838 176.300 -0.106 0.000 1.344 78 D CA 0.503 54.426 54.000 -0.129 0.000 0.989 78 D CB 0.784 41.485 40.800 -0.164 0.000 1.116 78 D HN 0.299 nan 8.370 nan 0.000 0.533 79 Q N 2.444 122.206 119.800 -0.063 0.000 2.515 79 Q HA -0.029 4.313 4.340 0.005 0.000 0.212 79 Q C 1.402 177.387 176.000 -0.024 0.000 0.970 79 Q CA 0.652 56.432 55.803 -0.039 0.000 0.941 79 Q CB 0.044 28.767 28.738 -0.025 0.000 0.998 79 Q HN 0.661 nan 8.270 nan 0.000 0.518 80 R N -1.856 118.627 120.500 -0.028 0.000 2.397 80 R HA 0.158 4.501 4.340 0.005 0.000 0.241 80 R C -0.172 176.131 176.300 0.004 0.000 0.914 80 R CA 0.472 56.566 56.100 -0.010 0.000 1.071 80 R CB 0.291 30.585 30.300 -0.010 0.000 1.116 80 R HN 0.071 nan 8.270 nan 0.000 0.524 81 T N -0.864 113.694 114.554 0.007 0.000 2.824 81 T HA 0.589 4.942 4.350 0.005 0.000 0.282 81 T C -0.309 174.448 174.700 0.094 0.000 0.993 81 T CA -0.769 61.367 62.100 0.060 0.000 0.967 81 T CB 1.682 70.618 68.868 0.113 0.000 0.960 81 T HN 0.104 nan 8.240 nan 0.000 0.441 82 I N 2.595 123.221 120.570 0.092 0.000 2.389 82 I HA 0.369 4.542 4.170 0.005 0.000 0.288 82 I C -0.128 176.043 176.117 0.090 0.000 0.999 82 I CA -0.956 60.405 61.300 0.103 0.000 1.129 82 I CB 1.690 39.739 38.000 0.081 0.000 1.288 82 I HN 0.762 nan 8.210 nan 0.000 0.444 83 C N 8.114 127.461 119.300 0.080 0.000 2.203 83 C HA 0.464 4.926 4.460 0.005 0.000 0.325 83 C C 0.356 175.433 174.990 0.145 0.000 1.156 83 C CA -0.400 58.617 59.018 -0.000 0.000 1.597 83 C CB -0.477 27.094 27.740 -0.281 0.000 2.148 83 C HN 0.523 nan 8.230 nan 0.000 0.472 84 V N 7.296 127.288 119.914 0.130 0.000 2.555 84 V HA 0.423 4.545 4.120 0.005 0.000 0.286 84 V C 0.380 176.555 176.094 0.135 0.000 1.044 84 V CA 0.154 62.566 62.300 0.187 0.000 1.026 84 V CB 1.101 33.022 31.823 0.163 0.000 0.981 84 V HN 0.679 nan 8.190 nan 0.000 0.480 85 V N 3.582 123.577 119.914 0.136 0.000 3.078 85 V HA 0.324 4.446 4.120 0.005 0.000 0.311 85 V C 0.710 176.823 176.094 0.033 0.000 1.138 85 V CA -0.503 61.834 62.300 0.062 0.000 1.007 85 V CB 2.249 34.092 31.823 0.032 0.000 1.045 85 V HN 0.907 nan 8.190 nan 0.000 0.432 86 E N 0.771 120.968 120.200 -0.004 0.000 2.076 86 E HA -0.013 4.339 4.350 0.005 0.000 0.190 86 E C -0.135 176.409 176.600 -0.093 0.000 0.979 86 E CA 0.927 57.311 56.400 -0.026 0.000 0.807 86 E CB 0.360 30.043 29.700 -0.027 0.000 0.761 86 E HN 0.591 nan 8.360 nan 0.000 0.454 87 E N -1.493 118.635 120.200 -0.119 0.000 2.340 87 E HA 0.125 4.477 4.350 0.005 0.000 0.273 87 E C -2.129 174.358 176.600 -0.188 0.000 0.891 87 E CA -1.972 54.315 56.400 -0.189 0.000 0.757 87 E CB 1.903 31.522 29.700 -0.135 0.000 1.231 87 E HN -0.217 nan 8.360 nan 0.000 0.439 88 P HA -0.159 nan 4.420 nan 0.000 0.220 88 P C 0.987 178.198 177.300 -0.148 0.000 1.144 88 P CA 1.241 64.238 63.100 -0.170 0.000 0.800 88 P CB 0.308 31.932 31.700 -0.127 0.000 0.772 89 G N 0.421 109.147 108.800 -0.124 0.000 2.443 89 G HA2 -0.184 3.779 3.960 0.005 0.000 0.219 89 G HA3 -0.184 3.779 3.960 0.005 0.000 0.219 89 G C 1.170 176.005 174.900 -0.110 0.000 1.131 89 G CA 0.490 45.529 45.100 -0.100 0.000 0.775 89 G HN 0.196 nan 8.290 nan 0.000 0.547 90 D N 0.533 120.862 120.400 -0.119 0.000 2.178 90 D HA -0.070 4.572 4.640 0.005 0.000 0.202 90 D C 2.672 178.871 176.300 -0.168 0.000 0.974 90 D CA 0.439 54.373 54.000 -0.110 0.000 0.841 90 D CB -0.156 40.591 40.800 -0.087 0.000 0.953 90 D HN 0.219 nan 8.370 nan 0.000 0.478 91 V N 1.847 121.597 119.914 -0.274 0.000 2.343 91 V HA -0.213 3.909 4.120 0.005 0.000 0.247 91 V C 2.478 178.352 176.094 -0.366 0.000 1.051 91 V CA 0.995 62.957 62.300 -0.564 0.000 1.036 91 V CB -0.224 31.207 31.823 -0.654 0.000 0.654 91 V HN 0.161 nan 8.190 nan 0.000 0.451 92 I N 0.660 121.107 120.570 -0.205 0.000 2.163 92 I HA -0.194 3.979 4.170 0.005 0.000 0.240 92 I C 2.788 178.866 176.117 -0.065 0.000 1.081 92 I CA 1.921 63.154 61.300 -0.111 0.000 1.353 92 I CB -1.808 36.144 38.000 -0.079 0.000 1.054 92 I HN 0.303 nan 8.210 nan 0.000 0.407 93 A N 1.298 124.078 122.820 -0.066 0.000 1.892 93 A HA -0.185 4.138 4.320 0.005 0.000 0.218 93 A C 2.299 179.881 177.584 -0.004 0.000 1.188 93 A CA 1.614 53.631 52.037 -0.034 0.000 0.631 93 A CB -1.031 17.944 19.000 -0.042 0.000 0.822 93 A HN 0.465 nan 8.150 nan 0.000 0.447 94 L N -1.104 120.119 121.223 -0.001 0.000 2.610 94 L HA -0.024 4.319 4.340 0.005 0.000 0.232 94 L C 2.283 179.265 176.870 0.187 0.000 1.149 94 L CA 1.021 55.909 54.840 0.079 0.000 0.872 94 L CB -0.221 41.898 42.059 0.100 0.000 0.992 94 L HN 0.493 nan 8.230 nan 0.000 0.447 95 E N 0.404 120.677 120.200 0.122 0.000 2.132 95 E HA -0.033 4.319 4.350 0.005 0.000 0.193 95 E C 1.892 178.555 176.600 0.104 0.000 0.951 95 E CA 0.521 57.024 56.400 0.172 0.000 0.843 95 E CB 0.265 30.020 29.700 0.092 0.000 0.807 95 E HN 0.003 nan 8.360 nan 0.000 0.467 96 R N 0.443 120.975 120.500 0.054 0.000 2.328 96 R HA 0.107 4.450 4.340 0.005 0.000 0.206 96 R C 1.451 177.777 176.300 0.043 0.000 0.990 96 R CA 0.489 56.611 56.100 0.037 0.000 1.085 96 R CB -0.532 29.777 30.300 0.015 0.000 0.998 96 R HN 0.076 nan 8.270 nan 0.000 0.484 97 S N -0.198 115.541 115.700 0.065 0.000 2.575 97 S HA 0.062 4.535 4.470 0.005 0.000 0.215 97 S C 1.073 175.714 174.600 0.069 0.000 0.966 97 S CA 0.530 58.767 58.200 0.062 0.000 0.911 97 S CB 0.023 63.266 63.200 0.071 0.000 0.780 97 S HN 0.567 nan 8.310 nan 0.000 0.514 98 G N 1.551 110.396 108.800 0.075 0.000 2.421 98 G HA2 -0.240 3.723 3.960 0.005 0.000 0.300 98 G HA3 -0.240 3.723 3.960 0.005 0.000 0.300 98 G C 0.092 175.034 174.900 0.069 0.000 0.974 98 G CA 0.809 45.947 45.100 0.064 0.000 1.062 98 G HN 0.641 nan 8.290 nan 0.000 0.514 99 E N -1.938 118.325 120.200 0.105 0.000 2.798 99 E HA 0.177 4.530 4.350 0.005 0.000 0.170 99 E C -0.893 175.817 176.600 0.183 0.000 0.912 99 E CA -0.440 56.026 56.400 0.109 0.000 1.349 99 E CB 0.781 30.537 29.700 0.094 0.000 1.023 99 E HN 0.476 nan 8.360 nan 0.000 0.475 100 Y N 0.229 120.547 120.300 0.030 0.000 2.323 100 Y HA 0.329 4.882 4.550 0.005 0.000 0.322 100 Y C -0.622 175.273 175.900 -0.009 0.000 1.133 100 Y CA -0.574 57.530 58.100 0.007 0.000 1.093 100 Y CB 0.877 39.351 38.460 0.023 0.000 1.203 100 Y HN -0.169 nan 8.280 nan 0.000 0.427 101 R N 3.602 123.719 120.500 -0.638 0.000 2.586 101 R HA 0.309 4.652 4.340 0.005 0.000 0.336 101 R C 0.735 176.600 176.300 -0.725 0.000 1.060 101 R CA 0.101 55.894 56.100 -0.512 0.000 1.079 101 R CB 0.949 31.100 30.300 -0.249 0.000 1.317 101 R HN 0.752 nan 8.270 nan 0.000 0.568 102 G N 0.570 108.459 108.800 -1.518 0.000 2.509 102 G HA2 0.382 4.345 3.960 0.005 0.000 0.269 102 G HA3 0.382 4.345 3.960 0.005 0.000 0.269 102 G C -0.145 174.435 174.900 -0.534 0.000 1.416 102 G CA -0.640 43.919 45.100 -0.901 0.000 1.052 102 G HN -0.011 nan 8.290 nan 0.000 0.542 103 L N -0.740 120.364 121.223 -0.199 0.000 2.375 103 L HA 0.471 4.814 4.340 0.005 0.000 0.268 103 L C -0.789 176.038 176.870 -0.071 0.000 1.058 103 L CA -0.699 54.087 54.840 -0.090 0.000 0.803 103 L CB 1.334 43.405 42.059 0.019 0.000 1.212 103 L HN 0.442 nan 8.230 nan 0.000 0.451 104 Y N -1.070 119.360 120.300 0.216 0.000 2.621 104 Y HA 0.511 5.064 4.550 0.004 0.000 0.334 104 Y C -0.392 175.641 175.900 0.222 0.000 1.074 104 Y CA -0.682 57.538 58.100 0.201 0.000 1.149 104 Y CB 1.717 40.265 38.460 0.148 0.000 1.302 104 Y HN 0.449 nan 8.280 nan 0.000 0.501 105 H N -0.602 118.648 119.070 0.300 0.000 2.947 105 H HA 0.621 5.180 4.556 0.004 0.000 0.354 105 H C -2.024 173.439 175.328 0.224 0.000 1.085 105 H CA -0.700 55.496 56.048 0.247 0.000 1.253 105 H CB 1.382 31.265 29.762 0.202 0.000 1.757 105 H HN 0.392 nan 8.280 nan 0.000 0.523 106 V N 7.078 126.868 119.914 -0.207 0.000 2.293 106 V HA 0.232 4.354 4.120 0.005 0.000 0.275 106 V C -0.040 176.097 176.094 0.073 0.000 1.021 106 V CA -0.708 61.574 62.300 -0.031 0.000 0.815 106 V CB 0.817 32.640 31.823 0.000 0.000 1.025 106 V HN 0.604 nan 8.190 nan 0.000 0.448 107 L N 4.289 125.586 121.223 0.123 0.000 2.360 107 L HA 0.346 4.689 4.340 0.005 0.000 0.276 107 L C 0.501 177.475 176.870 0.174 0.000 1.121 107 L CA -0.457 54.489 54.840 0.176 0.000 0.845 107 L CB -0.059 42.077 42.059 0.129 0.000 1.143 107 L HN 0.603 nan 8.230 nan 0.000 0.452 108 H N 2.843 121.980 119.070 0.112 0.000 3.001 108 H HA 0.409 4.968 4.556 0.005 0.000 0.248 108 H C 0.650 175.977 175.328 -0.001 0.000 1.663 108 H CA 0.622 56.717 56.048 0.077 0.000 1.258 108 H CB -0.147 29.707 29.762 0.152 0.000 1.547 108 H HN 0.837 nan 8.280 nan 0.000 0.557 109 G N -1.450 107.365 108.800 0.026 0.000 2.351 109 G HA2 0.245 4.207 3.960 0.005 0.000 0.279 109 G HA3 0.245 4.207 3.960 0.005 0.000 0.279 109 G C -1.758 173.138 174.900 -0.005 0.000 1.297 109 G CA -0.311 44.788 45.100 -0.001 0.000 0.886 109 G HN 0.184 nan 8.290 nan 0.000 0.493 110 V N 0.421 120.327 119.914 -0.014 0.000 2.876 110 V HA 0.640 4.762 4.120 0.005 0.000 0.312 110 V C 0.632 176.708 176.094 -0.030 0.000 1.085 110 V CA -0.896 61.397 62.300 -0.012 0.000 0.945 110 V CB 1.606 33.424 31.823 -0.009 0.000 1.017 110 V HN 0.821 nan 8.190 nan 0.000 0.428 111 L N 2.441 123.641 121.223 -0.038 0.000 2.479 111 L HA 0.493 4.835 4.340 0.005 0.000 0.270 111 L C 0.302 177.141 176.870 -0.052 0.000 1.236 111 L CA 0.347 55.143 54.840 -0.073 0.000 0.823 111 L CB 1.123 43.117 42.059 -0.109 0.000 1.098 111 L HN 1.006 nan 8.230 nan 0.000 0.500 112 S N -1.162 114.501 115.700 -0.062 0.000 2.317 112 S HA 0.173 4.646 4.470 0.005 0.000 0.208 112 S C -1.931 172.640 174.600 -0.047 0.000 0.849 112 S CA -0.864 57.311 58.200 -0.042 0.000 1.042 112 S CB 1.088 64.268 63.200 -0.033 0.000 1.316 112 S HN 0.460 nan 8.310 nan 0.000 0.386 113 P HA -0.228 nan 4.420 nan 0.000 0.216 113 P C 1.598 178.880 177.300 -0.031 0.000 1.150 113 P CA 1.327 64.402 63.100 -0.042 0.000 0.843 113 P CB -0.116 31.566 31.700 -0.030 0.000 0.787 114 M N -0.173 119.412 119.600 -0.024 0.000 2.082 114 M HA -0.147 4.336 4.480 0.005 0.000 0.258 114 M C 0.966 177.253 176.300 -0.021 0.000 1.069 114 M CA 1.778 57.066 55.300 -0.019 0.000 1.102 114 M CB -0.972 31.618 32.600 -0.015 0.000 1.336 114 M HN -0.041 nan 8.290 nan 0.000 0.404 115 N N 0.280 118.965 118.700 -0.026 0.000 2.455 115 N HA 0.197 4.940 4.740 0.005 0.000 0.258 115 N C 0.880 176.371 175.510 -0.032 0.000 1.158 115 N CA 0.631 53.666 53.050 -0.026 0.000 0.893 115 N CB 0.284 38.756 38.487 -0.025 0.000 1.173 115 N HN 0.575 nan 8.380 nan 0.000 0.503 116 G N 0.140 108.919 108.800 -0.035 0.000 2.225 116 G HA2 -0.317 3.646 3.960 0.005 0.000 0.272 116 G HA3 -0.317 3.646 3.960 0.005 0.000 0.272 116 G C 0.202 175.070 174.900 -0.052 0.000 0.996 116 G CA 0.411 45.487 45.100 -0.040 0.000 0.710 116 G HN 0.301 nan 8.290 nan 0.000 0.522 117 V N 1.096 120.976 119.914 -0.057 0.000 2.397 117 V HA 0.563 4.685 4.120 0.005 0.000 0.262 117 V C 1.192 177.227 176.094 -0.097 0.000 1.047 117 V CA 0.463 62.722 62.300 -0.069 0.000 1.003 117 V CB 0.625 32.412 31.823 -0.060 0.000 1.037 117 V HN 0.636 nan 8.190 nan 0.000 0.480 118 G N 5.514 114.247 108.800 -0.111 0.000 2.735 118 G HA2 0.579 4.542 3.960 0.005 0.000 0.301 118 G HA3 0.579 4.542 3.960 0.005 0.000 0.301 118 G C -2.157 172.638 174.900 -0.176 0.000 1.279 118 G CA -1.417 43.587 45.100 -0.161 0.000 1.019 118 G HN 0.458 nan 8.290 nan 0.000 0.497 119 P HA 0.029 nan 4.420 nan 0.000 0.296 119 P C -0.397 176.852 177.300 -0.085 0.000 1.447 119 P CA 0.780 63.774 63.100 -0.176 0.000 0.750 119 P CB 0.164 31.723 31.700 -0.235 0.000 1.451 120 D N -0.667 119.673 120.400 -0.101 0.000 2.502 120 D HA 0.070 4.713 4.640 0.005 0.000 0.232 120 D C 1.221 177.448 176.300 -0.121 0.000 1.137 120 D CA -0.024 53.925 54.000 -0.084 0.000 0.827 120 D CB 0.555 41.319 40.800 -0.060 0.000 1.141 120 D HN 0.305 nan 8.370 nan 0.000 0.517 121 K N 0.435 120.754 120.400 -0.134 0.000 2.353 121 K HA 0.267 4.590 4.320 0.005 0.000 0.195 121 K C 0.542 177.010 176.600 -0.220 0.000 1.031 121 K CA 0.232 56.428 56.287 -0.152 0.000 1.079 121 K CB 1.415 33.850 32.500 -0.108 0.000 0.857 121 K HN -0.027 nan 8.250 nan 0.000 0.535 122 L N 0.529 121.621 121.223 -0.219 0.000 2.354 122 L HA 0.324 4.666 4.340 0.005 0.000 0.269 122 L C -0.200 176.500 176.870 -0.284 0.000 1.005 122 L CA -0.952 53.744 54.840 -0.240 0.000 0.819 122 L CB 1.589 43.594 42.059 -0.091 0.000 1.311 122 L HN 0.107 nan 8.230 nan 0.000 0.423 123 H N 2.608 121.594 119.070 -0.140 0.000 4.313 123 H HA 0.099 4.658 4.556 0.004 0.000 0.194 123 H C 1.103 176.454 175.328 0.039 0.000 1.339 123 H CA 0.113 56.008 56.048 -0.256 0.000 1.317 123 H CB -0.340 28.986 29.762 -0.726 0.000 1.521 123 H HN 0.459 nan 8.280 nan 0.000 0.809 124 I N -0.080 120.554 120.570 0.108 0.000 2.584 124 I HA -0.172 4.001 4.170 0.005 0.000 0.255 124 I C 2.508 178.698 176.117 0.121 0.000 1.145 124 I CA 0.621 62.016 61.300 0.158 0.000 1.462 124 I CB -0.088 38.011 38.000 0.166 0.000 1.102 124 I HN 0.387 nan 8.210 nan 0.000 0.433 125 K N 2.245 122.702 120.400 0.094 0.000 1.973 125 K HA -0.144 4.179 4.320 0.005 0.000 0.212 125 K C -0.675 175.990 176.600 0.108 0.000 1.047 125 K CA 1.618 57.956 56.287 0.085 0.000 0.937 125 K CB -1.127 31.415 32.500 0.069 0.000 0.721 125 K HN 0.139 nan 8.250 nan 0.000 0.440 126 P HA -0.174 nan 4.420 nan 0.000 0.231 126 P C 1.359 178.782 177.300 0.205 0.000 1.154 126 P CA 0.789 64.055 63.100 0.278 0.000 0.762 126 P CB -0.025 31.996 31.700 0.534 0.000 0.790 127 L N -0.589 120.631 121.223 -0.006 0.000 2.145 127 L HA -0.002 4.341 4.340 0.005 0.000 0.201 127 L C 2.416 179.210 176.870 -0.127 0.000 1.075 127 L CA 0.995 55.630 54.840 -0.341 0.000 0.773 127 L CB -1.236 40.467 42.059 -0.594 0.000 0.936 127 L HN -0.087 nan 8.230 nan 0.000 0.451 128 L N 1.388 122.579 121.223 -0.053 0.000 1.976 128 L HA -0.226 4.117 4.340 0.005 0.000 0.223 128 L C -0.044 176.820 176.870 -0.010 0.000 1.081 128 L CA 2.222 57.047 54.840 -0.025 0.000 0.784 128 L CB -2.626 39.432 42.059 -0.001 0.000 0.896 128 L HN 0.251 nan 8.230 nan 0.000 0.438 129 P HA -0.181 nan 4.420 nan 0.000 0.221 129 P C 1.291 178.601 177.300 0.016 0.000 1.145 129 P CA 1.524 64.636 63.100 0.020 0.000 0.795 129 P CB -0.158 31.565 31.700 0.039 0.000 0.775 130 R N -0.465 120.041 120.500 0.011 0.000 2.236 130 R HA 0.093 4.436 4.340 0.005 0.000 0.208 130 R C 0.537 176.837 176.300 0.001 0.000 1.036 130 R CA 0.233 56.342 56.100 0.014 0.000 1.001 130 R CB -0.147 30.166 30.300 0.022 0.000 0.896 130 R HN 0.100 nan 8.270 nan 0.000 0.464 131 V N 1.020 120.926 119.914 -0.014 0.000 2.406 131 V HA 0.411 4.533 4.120 0.005 0.000 0.272 131 V C 0.671 176.761 176.094 -0.007 0.000 1.043 131 V CA -0.304 61.989 62.300 -0.013 0.000 0.915 131 V CB 1.215 33.023 31.823 -0.025 0.000 0.988 131 V HN 0.324 nan 8.190 nan 0.000 0.466 132 G N 3.729 112.528 108.800 -0.003 0.000 3.176 132 G HA2 0.564 4.526 3.960 0.005 0.000 0.272 132 G HA3 0.564 4.526 3.960 0.005 0.000 0.272 132 G C -1.139 173.759 174.900 -0.003 0.000 1.349 132 G CA -0.713 44.385 45.100 -0.002 0.000 0.953 132 G HN 0.537 nan 8.290 nan 0.000 0.559 133 Q N -1.038 118.761 119.800 -0.002 0.000 2.260 133 Q HA 0.462 4.805 4.340 0.005 0.000 0.238 133 Q C 0.857 176.857 176.000 -0.001 0.000 0.948 133 Q CA 0.327 56.128 55.803 -0.002 0.000 0.895 133 Q CB 1.493 30.229 28.738 -0.003 0.000 1.218 133 Q HN 1.402 nan 8.270 nan 0.000 0.470 134 G N 0.807 109.607 108.800 -0.001 0.000 2.160 134 G HA2 -0.278 3.685 3.960 0.005 0.000 0.251 134 G HA3 -0.278 3.685 3.960 0.005 0.000 0.251 134 G C -0.214 174.687 174.900 0.001 0.000 1.008 134 G CA 0.298 45.398 45.100 -0.000 0.000 0.724 134 G HN 0.427 nan 8.290 nan 0.000 0.514 135 M N -0.790 118.812 119.600 0.003 0.000 2.690 135 M HA 0.626 5.109 4.480 0.005 0.000 0.302 135 M C -0.351 175.955 176.300 0.011 0.000 1.234 135 M CA -0.796 54.508 55.300 0.007 0.000 0.853 135 M CB 2.403 35.007 32.600 0.006 0.000 1.748 135 M HN 0.235 nan 8.290 nan 0.000 0.469 136 E N 0.978 121.189 120.200 0.019 0.000 2.248 136 E HA 0.570 4.923 4.350 0.005 0.000 0.267 136 E C -1.947 174.671 176.600 0.030 0.000 0.877 136 E CA -0.693 55.721 56.400 0.024 0.000 0.759 136 E CB 2.066 31.785 29.700 0.033 0.000 1.182 136 E HN 0.454 nan 8.360 nan 0.000 0.418 137 V N 6.254 126.181 119.914 0.022 0.000 2.313 137 V HA 0.321 4.444 4.120 0.005 0.000 0.278 137 V C -0.021 176.087 176.094 0.023 0.000 1.017 137 V CA -0.539 61.776 62.300 0.024 0.000 0.823 137 V CB 0.841 32.671 31.823 0.011 0.000 1.010 137 V HN 0.671 nan 8.190 nan 0.000 0.443 138 I N 5.880 126.462 120.570 0.020 0.000 2.352 138 I HA 0.283 4.455 4.170 0.005 0.000 0.290 138 I C -0.138 175.986 176.117 0.012 0.000 1.036 138 I CA -0.176 61.125 61.300 0.003 0.000 1.336 138 I CB 0.990 38.962 38.000 -0.047 0.000 1.407 138 I HN 0.365 nan 8.210 nan 0.000 0.497 139 L N 7.035 128.274 121.223 0.027 0.000 2.268 139 L HA 0.423 4.766 4.340 0.005 0.000 0.289 139 L C 0.703 177.597 176.870 0.041 0.000 1.064 139 L CA -0.182 54.685 54.840 0.045 0.000 0.824 139 L CB 0.960 43.054 42.059 0.058 0.000 1.202 139 L HN 0.719 nan 8.230 nan 0.000 0.433 140 A N 1.932 124.770 122.820 0.031 0.000 2.827 140 A HA 0.310 4.633 4.320 0.005 0.000 0.300 140 A C 0.757 178.349 177.584 0.013 0.000 1.237 140 A CA -0.398 51.645 52.037 0.010 0.000 0.964 140 A CB -0.232 18.758 19.000 -0.016 0.000 1.143 140 A HN 0.661 nan 8.150 nan 0.000 0.554 141 T N -2.819 111.754 114.554 0.032 0.000 2.788 141 T HA 0.529 4.882 4.350 0.005 0.000 0.287 141 T C 1.094 175.791 174.700 -0.006 0.000 1.007 141 T CA 0.065 62.179 62.100 0.024 0.000 1.005 141 T CB 0.917 69.814 68.868 0.048 0.000 1.012 141 T HN 0.641 nan 8.240 nan 0.000 0.530 142 G N 0.051 108.840 108.800 -0.019 0.000 2.504 142 G HA2 0.320 4.283 3.960 0.005 0.000 0.291 142 G HA3 0.320 4.283 3.960 0.005 0.000 0.291 142 G C 0.797 175.650 174.900 -0.078 0.000 1.345 142 G CA 0.365 45.434 45.100 -0.051 0.000 1.090 142 G HN 1.343 nan 8.290 nan 0.000 0.591 143 T N -3.555 110.932 114.554 -0.111 0.000 3.209 143 T HA 0.299 4.652 4.350 0.005 0.000 0.295 143 T C 0.900 175.577 174.700 -0.038 0.000 0.977 143 T CA 0.563 62.566 62.100 -0.162 0.000 0.922 143 T CB -0.351 68.275 68.868 -0.404 0.000 1.152 143 T HN 0.847 nan 8.240 nan 0.000 0.527 144 T N 0.301 114.845 114.554 -0.016 0.000 2.732 144 T HA 0.394 4.746 4.350 0.005 0.000 0.287 144 T C 1.857 176.578 174.700 0.035 0.000 0.993 144 T CA -0.036 62.068 62.100 0.006 0.000 0.966 144 T CB 0.902 69.768 68.868 -0.004 0.000 1.047 144 T HN 0.362 nan 8.240 nan 0.000 0.527 145 V N -0.975 118.960 119.914 0.034 0.000 2.720 145 V HA -0.081 4.042 4.120 0.005 0.000 0.256 145 V C 2.253 178.368 176.094 0.036 0.000 1.082 145 V CA 1.353 63.678 62.300 0.041 0.000 1.101 145 V CB -1.121 30.719 31.823 0.029 0.000 0.693 145 V HN 0.744 nan 8.190 nan 0.000 0.479 146 E N 2.126 122.340 120.200 0.023 0.000 2.015 146 E HA -0.043 4.309 4.350 0.005 0.000 0.191 146 E C 2.401 179.018 176.600 0.028 0.000 0.991 146 E CA 1.701 58.111 56.400 0.016 0.000 0.802 146 E CB -1.104 28.598 29.700 0.002 0.000 0.759 146 E HN 0.634 nan 8.360 nan 0.000 0.447 147 G N 1.490 110.307 108.800 0.029 0.000 2.422 147 G HA2 -0.281 3.682 3.960 0.005 0.000 0.218 147 G HA3 -0.281 3.682 3.960 0.005 0.000 0.218 147 G C 1.420 176.367 174.900 0.079 0.000 1.146 147 G CA 1.001 46.125 45.100 0.040 0.000 0.769 147 G HN 0.185 nan 8.290 nan 0.000 0.547 148 D N 0.787 121.248 120.400 0.101 0.000 2.117 148 D HA 0.009 4.651 4.640 0.005 0.000 0.197 148 D C 2.779 179.139 176.300 0.100 0.000 0.987 148 D CA 1.240 55.326 54.000 0.143 0.000 0.829 148 D CB -0.326 40.567 40.800 0.155 0.000 0.961 148 D HN 0.234 nan 8.370 nan 0.000 0.460 149 A N -0.433 122.433 122.820 0.077 0.000 1.873 149 A HA -0.120 4.203 4.320 0.005 0.000 0.215 149 A C 2.352 179.995 177.584 0.099 0.000 1.186 149 A CA 2.217 54.297 52.037 0.072 0.000 0.616 149 A CB -0.965 18.061 19.000 0.045 0.000 0.823 149 A HN 0.294 nan 8.150 nan 0.000 0.442 150 T N 0.742 115.346 114.554 0.084 0.000 2.684 150 T HA -0.113 4.239 4.350 0.005 0.000 0.267 150 T C 2.222 177.018 174.700 0.160 0.000 1.036 150 T CA 1.856 64.022 62.100 0.109 0.000 1.148 150 T CB -0.620 68.292 68.868 0.074 0.000 0.863 150 T HN 0.608 nan 8.240 nan 0.000 0.436 151 A N 1.548 124.441 122.820 0.121 0.000 1.865 151 A HA -0.042 4.281 4.320 0.005 0.000 0.217 151 A C 2.370 180.009 177.584 0.092 0.000 1.191 151 A CA 1.398 53.499 52.037 0.106 0.000 0.623 151 A CB -0.991 18.071 19.000 0.104 0.000 0.826 151 A HN 0.487 nan 8.150 nan 0.000 0.444 152 L N -2.118 119.159 121.223 0.091 0.000 2.131 152 L HA -0.198 4.145 4.340 0.005 0.000 0.210 152 L C 2.614 179.525 176.870 0.069 0.000 1.092 152 L CA 1.808 56.685 54.840 0.063 0.000 0.759 152 L CB -0.680 41.413 42.059 0.057 0.000 0.903 152 L HN 0.641 nan 8.230 nan 0.000 0.435 153 Y N 0.885 121.194 120.300 0.015 0.000 2.163 153 Y HA -0.212 4.341 4.550 0.004 0.000 0.288 153 Y C 2.374 178.281 175.900 0.012 0.000 1.136 153 Y CA 1.423 59.530 58.100 0.012 0.000 1.147 153 Y CB -0.183 38.284 38.460 0.012 0.000 0.987 153 Y HN -0.025 nan 8.280 nan 0.000 0.509 154 L N 0.225 121.474 121.223 0.042 0.000 2.046 154 L HA -0.267 4.075 4.340 0.005 0.000 0.208 154 L C 2.702 179.514 176.870 -0.097 0.000 1.077 154 L CA 1.898 56.720 54.840 -0.029 0.000 0.747 154 L CB -0.763 41.344 42.059 0.079 0.000 0.896 154 L HN 0.342 nan 8.230 nan 0.000 0.432 155 Q N 0.060 119.827 119.800 -0.055 0.000 2.030 155 Q HA -0.244 4.098 4.340 0.005 0.000 0.204 155 Q C 2.467 178.408 176.000 -0.099 0.000 0.986 155 Q CA 1.587 57.357 55.803 -0.055 0.000 0.843 155 Q CB 0.044 28.766 28.738 -0.027 0.000 0.904 155 Q HN 0.324 nan 8.270 nan 0.000 0.420 156 R N 0.327 120.742 120.500 -0.140 0.000 2.097 156 R HA -0.172 4.170 4.340 0.005 0.000 0.236 156 R C 2.451 178.630 176.300 -0.201 0.000 1.135 156 R CA 1.367 57.368 56.100 -0.164 0.000 0.934 156 R CB -1.196 28.984 30.300 -0.200 0.000 0.846 156 R HN 0.413 nan 8.270 nan 0.000 0.431 157 L N 0.738 121.764 121.223 -0.328 0.000 1.989 157 L HA -0.191 4.152 4.340 0.005 0.000 0.211 157 L C 2.484 179.267 176.870 -0.145 0.000 1.071 157 L CA 1.362 56.036 54.840 -0.276 0.000 0.749 157 L CB -0.338 41.497 42.059 -0.373 0.000 0.890 157 L HN 0.185 nan 8.230 nan 0.000 0.431 158 L N -0.895 120.257 121.223 -0.118 0.000 2.275 158 L HA -0.187 4.156 4.340 0.005 0.000 0.215 158 L C 2.376 179.212 176.870 -0.056 0.000 1.119 158 L CA 0.441 55.239 54.840 -0.070 0.000 0.790 158 L CB -0.535 41.493 42.059 -0.052 0.000 0.919 158 L HN 0.295 nan 8.230 nan 0.000 0.443 159 E N 1.474 121.636 120.200 -0.063 0.000 2.095 159 E HA -0.238 4.115 4.350 0.005 0.000 0.212 159 E C -0.482 176.096 176.600 -0.037 0.000 1.044 159 E CA 2.367 58.739 56.400 -0.047 0.000 0.857 159 E CB -1.317 28.352 29.700 -0.052 0.000 0.764 159 E HN 0.293 nan 8.360 nan 0.000 0.462 160 P HA -0.148 nan 4.420 nan 0.000 0.218 160 P C 0.040 177.326 177.300 -0.023 0.000 1.146 160 P CA 0.888 63.971 63.100 -0.029 0.000 0.813 160 P CB -0.061 31.621 31.700 -0.031 0.000 0.778 161 L N -0.448 120.760 121.223 -0.025 0.000 2.436 161 L HA 0.338 4.681 4.340 0.005 0.000 0.265 161 L C 1.949 178.809 176.870 -0.016 0.000 1.168 161 L CA 0.373 55.202 54.840 -0.019 0.000 0.815 161 L CB -0.285 41.762 42.059 -0.020 0.000 1.109 161 L HN -0.142 nan 8.230 nan 0.000 0.462 162 G N 0.840 109.633 108.800 -0.011 0.000 3.414 162 G HA2 0.412 4.374 3.960 0.005 0.000 0.258 162 G HA3 0.412 4.374 3.960 0.005 0.000 0.258 162 G C 0.268 175.164 174.900 -0.007 0.000 1.348 162 G CA 0.340 45.434 45.100 -0.009 0.000 1.319 162 G HN 0.728 nan 8.290 nan 0.000 0.555 163 A N -0.175 122.640 122.820 -0.009 0.000 2.294 163 A HA 0.853 5.175 4.320 0.005 0.000 0.330 163 A C 0.455 178.036 177.584 -0.004 0.000 1.133 163 A CA -0.147 51.887 52.037 -0.005 0.000 0.836 163 A CB 1.088 20.086 19.000 -0.004 0.000 1.190 163 A HN 0.878 nan 8.150 nan 0.000 0.492 164 A N 1.136 123.956 122.820 0.001 0.000 2.362 164 A HA 0.579 4.901 4.320 0.005 0.000 0.276 164 A C -0.205 177.382 177.584 0.004 0.000 1.153 164 A CA -0.115 51.923 52.037 0.002 0.000 0.813 164 A CB -0.325 18.679 19.000 0.006 0.000 1.081 164 A HN 0.662 nan 8.150 nan 0.000 0.507 165 I N 2.634 123.205 120.570 0.001 0.000 2.377 165 I HA 0.430 4.603 4.170 0.005 0.000 0.293 165 I C 0.404 176.525 176.117 0.007 0.000 0.987 165 I CA -0.105 61.197 61.300 0.003 0.000 1.185 165 I CB 1.997 39.994 38.000 -0.005 0.000 1.341 165 I HN 0.778 nan 8.210 nan 0.000 0.455 166 S N 5.488 121.197 115.700 0.014 0.000 2.595 166 S HA 0.814 5.287 4.470 0.005 0.000 0.281 166 S C -0.829 173.788 174.600 0.028 0.000 1.117 166 S CA -0.998 57.213 58.200 0.019 0.000 0.873 166 S CB 2.669 65.882 63.200 0.020 0.000 1.108 166 S HN 0.600 nan 8.310 nan 0.000 0.477 167 R N 0.979 121.502 120.500 0.040 0.000 2.740 167 R HA 0.659 5.001 4.340 0.005 0.000 0.282 167 R C -0.203 176.148 176.300 0.084 0.000 0.969 167 R CA -1.124 55.018 56.100 0.071 0.000 0.918 167 R CB 0.836 31.189 30.300 0.088 0.000 1.175 167 R HN 0.916 nan 8.270 nan 0.000 0.464 168 I N 1.083 121.707 120.570 0.090 0.000 2.938 168 I HA 0.393 4.566 4.170 0.005 0.000 0.285 168 I C 0.113 176.316 176.117 0.143 0.000 1.182 168 I CA -0.625 60.719 61.300 0.072 0.000 1.388 168 I CB 0.927 38.941 38.000 0.022 0.000 1.390 168 I HN 0.687 nan 8.210 nan 0.000 0.600 169 A N 4.852 127.737 122.820 0.108 0.000 2.444 169 A HA 0.284 4.607 4.320 0.005 0.000 0.273 169 A C -0.627 177.071 177.584 0.191 0.000 1.136 169 A CA -0.136 51.990 52.037 0.149 0.000 0.799 169 A CB -0.520 18.531 19.000 0.085 0.000 1.081 169 A HN 0.556 nan 8.150 nan 0.000 0.509 170 Y N 1.623 121.925 120.300 0.004 0.000 2.425 170 Y HA 0.446 4.999 4.550 0.004 0.000 0.331 170 Y C 1.180 177.083 175.900 0.006 0.000 1.157 170 Y CA 0.940 59.044 58.100 0.005 0.000 1.372 170 Y CB 0.964 39.427 38.460 0.005 0.000 1.253 170 Y HN 0.990 nan 8.280 nan 0.000 0.536 171 G N 0.334 109.198 108.800 0.106 0.000 2.349 171 G HA2 0.403 4.365 3.960 0.005 0.000 0.294 171 G HA3 0.403 4.365 3.960 0.005 0.000 0.294 171 G C -1.461 173.462 174.900 0.038 0.000 1.380 171 G CA -0.544 44.599 45.100 0.073 0.000 0.811 171 G HN 0.722 nan 8.290 nan 0.000 0.519 172 V N -0.228 119.707 119.914 0.035 0.000 2.740 172 V HA 0.627 4.749 4.120 0.005 0.000 0.303 172 V C -1.436 174.669 176.094 0.019 0.000 1.054 172 V CA -1.088 61.229 62.300 0.027 0.000 1.106 172 V CB 0.454 32.294 31.823 0.029 0.000 0.957 172 V HN 0.726 nan 8.190 nan 0.000 0.486 173 P HA 0.354 nan 4.420 nan 0.000 0.276 173 P C -0.439 176.868 177.300 0.013 0.000 1.252 173 P CA -0.461 62.643 63.100 0.008 0.000 0.802 173 P CB 1.062 32.763 31.700 0.002 0.000 1.035 174 V N 0.582 120.502 119.914 0.010 0.000 2.572 174 V HA 0.390 4.513 4.120 0.005 0.000 0.291 174 V C 1.460 177.561 176.094 0.012 0.000 1.039 174 V CA 1.030 63.337 62.300 0.012 0.000 1.055 174 V CB -0.315 31.514 31.823 0.010 0.000 0.969 174 V HN 1.088 nan 8.190 nan 0.000 0.482 175 G N 3.108 111.917 108.800 0.015 0.000 2.203 175 G HA2 0.050 4.013 3.960 0.005 0.000 0.231 175 G HA3 0.050 4.013 3.960 0.005 0.000 0.231 175 G C 0.160 175.074 174.900 0.022 0.000 1.058 175 G CA -0.139 44.970 45.100 0.015 0.000 0.781 175 G HN 1.445 nan 8.290 nan 0.000 0.496 176 G N -1.084 107.736 108.800 0.034 0.000 2.680 176 G HA2 0.956 4.919 3.960 0.005 0.000 0.290 176 G HA3 0.956 4.919 3.960 0.005 0.000 0.290 176 G C -0.310 174.631 174.900 0.068 0.000 1.355 176 G CA 0.395 45.529 45.100 0.056 0.000 0.903 176 G HN 1.599 nan 8.290 nan 0.000 0.474 177 S N -0.279 115.485 115.700 0.107 0.000 2.536 177 S HA 0.450 4.922 4.470 0.005 0.000 0.298 177 S C 1.262 175.899 174.600 0.062 0.000 1.083 177 S CA -0.852 57.398 58.200 0.085 0.000 0.995 177 S CB 1.767 65.032 63.200 0.109 0.000 1.058 177 S HN 0.490 nan 8.310 nan 0.000 0.488 178 L N 0.420 121.653 121.223 0.016 0.000 2.089 178 L HA -0.184 4.159 4.340 0.005 0.000 0.213 178 L C 2.738 179.569 176.870 -0.064 0.000 1.079 178 L CA 1.954 56.787 54.840 -0.011 0.000 0.758 178 L CB -0.847 41.200 42.059 -0.019 0.000 0.891 178 L HN 0.789 nan 8.230 nan 0.000 0.433 179 E N 0.313 120.428 120.200 -0.143 0.000 2.130 179 E HA -0.222 4.131 4.350 0.005 0.000 0.196 179 E C 1.433 177.743 176.600 -0.482 0.000 0.998 179 E CA 1.698 57.885 56.400 -0.356 0.000 0.806 179 E CB -0.201 29.167 29.700 -0.554 0.000 0.738 179 E HN 0.600 nan 8.360 nan 0.000 0.459 180 Y N -0.719 119.583 120.300 0.002 0.000 2.524 180 Y HA 0.275 4.825 4.550 0.000 0.000 0.266 180 Y C 0.053 175.954 175.900 0.002 0.000 1.180 180 Y CA -0.101 58.000 58.100 0.001 0.000 1.244 180 Y CB 0.599 39.059 38.460 0.000 0.000 1.125 180 Y HN -0.217 nan 8.280 nan 0.000 0.524 181 T N 1.246 115.842 114.554 0.069 0.000 2.806 181 T HA 0.009 4.362 4.350 0.005 0.000 0.290 181 T C -0.165 174.554 174.700 0.031 0.000 0.966 181 T CA -0.791 61.341 62.100 0.053 0.000 1.060 181 T CB 0.890 69.780 68.868 0.038 0.000 0.927 181 T HN 0.197 nan 8.240 nan 0.000 0.485 182 D N 2.127 122.548 120.400 0.035 0.000 2.478 182 D HA -0.058 4.584 4.640 0.005 0.000 0.234 182 D C 0.836 177.149 176.300 0.022 0.000 1.154 182 D CA 0.009 54.026 54.000 0.027 0.000 0.874 182 D CB 0.944 41.761 40.800 0.028 0.000 1.198 182 D HN 0.449 nan 8.370 nan 0.000 0.455 183 E N 2.126 122.336 120.200 0.016 0.000 2.038 183 E HA -0.155 4.198 4.350 0.005 0.000 0.195 183 E C 1.956 178.569 176.600 0.022 0.000 1.000 183 E CA 1.059 57.467 56.400 0.013 0.000 0.803 183 E CB -0.358 29.348 29.700 0.009 0.000 0.750 183 E HN 0.390 nan 8.360 nan 0.000 0.448 184 V N 0.901 120.833 119.914 0.030 0.000 2.594 184 V HA -0.243 3.879 4.120 0.005 0.000 0.253 184 V C 2.112 178.243 176.094 0.061 0.000 1.069 184 V CA 2.039 64.365 62.300 0.043 0.000 1.082 184 V CB -0.825 31.028 31.823 0.050 0.000 0.680 184 V HN 0.321 nan 8.190 nan 0.000 0.469 185 T N 0.271 114.859 114.554 0.057 0.000 2.701 185 T HA -0.090 4.263 4.350 0.005 0.000 0.263 185 T C 1.936 176.670 174.700 0.056 0.000 1.040 185 T CA 1.453 63.593 62.100 0.067 0.000 1.147 185 T CB -0.281 68.615 68.868 0.046 0.000 0.865 185 T HN 0.267 nan 8.240 nan 0.000 0.426 186 L N 0.615 121.861 121.223 0.037 0.000 2.021 186 L HA -0.150 4.193 4.340 0.005 0.000 0.215 186 L C 2.927 179.813 176.870 0.026 0.000 1.074 186 L CA 1.642 56.498 54.840 0.027 0.000 0.760 186 L CB -1.000 41.067 42.059 0.014 0.000 0.889 186 L HN 0.406 nan 8.230 nan 0.000 0.433 187 G N -0.898 107.916 108.800 0.025 0.000 2.462 187 G HA2 -0.220 3.742 3.960 0.005 0.000 0.220 187 G HA3 -0.220 3.742 3.960 0.005 0.000 0.220 187 G C 1.739 176.652 174.900 0.021 0.000 1.121 187 G CA 0.300 45.411 45.100 0.018 0.000 0.758 187 G HN 0.259 nan 8.290 nan 0.000 0.559 188 R N 0.190 120.715 120.500 0.041 0.000 2.112 188 R HA 0.184 4.526 4.340 0.005 0.000 0.216 188 R C 2.923 179.253 176.300 0.051 0.000 1.080 188 R CA 0.902 57.030 56.100 0.047 0.000 0.996 188 R CB -0.510 29.858 30.300 0.113 0.000 0.902 188 R HN 0.315 nan 8.270 nan 0.000 0.449 189 A N 1.314 124.168 122.820 0.056 0.000 2.070 189 A HA -0.079 4.244 4.320 0.005 0.000 0.220 189 A C 2.113 179.715 177.584 0.029 0.000 1.159 189 A CA 0.879 52.944 52.037 0.046 0.000 0.656 189 A CB -0.319 18.705 19.000 0.041 0.000 0.800 189 A HN 0.191 nan 8.150 nan 0.000 0.453 190 L N -0.473 120.763 121.223 0.022 0.000 2.071 190 L HA -0.089 4.253 4.340 0.005 0.000 0.201 190 L C 2.997 179.871 176.870 0.008 0.000 1.076 190 L CA 1.873 56.721 54.840 0.013 0.000 0.755 190 L CB -0.484 41.581 42.059 0.009 0.000 0.915 190 L HN 0.599 nan 8.230 nan 0.000 0.445 191 T N -3.530 111.026 114.554 0.004 0.000 2.881 191 T HA -0.093 4.260 4.350 0.005 0.000 0.270 191 T C 1.435 176.133 174.700 -0.004 0.000 1.068 191 T CA 0.988 63.086 62.100 -0.004 0.000 1.131 191 T CB -0.629 68.231 68.868 -0.014 0.000 0.871 191 T HN 0.407 nan 8.240 nan 0.000 0.479 192 G N 2.039 110.841 108.800 0.004 0.000 3.371 192 G HA2 0.235 4.198 3.960 0.005 0.000 0.248 192 G HA3 0.235 4.198 3.960 0.005 0.000 0.248 192 G C 0.449 175.358 174.900 0.015 0.000 1.161 192 G CA -0.935 44.169 45.100 0.008 0.000 0.796 192 G HN 0.786 nan 8.290 nan 0.000 0.539 193 R N 0.229 120.737 120.500 0.012 0.000 2.640 193 R HA 0.195 4.538 4.340 0.005 0.000 0.270 193 R C -0.673 175.633 176.300 0.011 0.000 1.024 193 R CA 0.100 56.207 56.100 0.013 0.000 1.085 193 R CB 0.210 30.516 30.300 0.010 0.000 0.963 193 R HN 0.236 nan 8.270 nan 0.000 0.426 194 Q N 1.388 121.196 119.800 0.013 0.000 2.230 194 Q HA 0.232 4.575 4.340 0.005 0.000 0.253 194 Q C -0.489 175.517 176.000 0.010 0.000 0.919 194 Q CA -0.852 54.959 55.803 0.012 0.000 0.908 194 Q CB 1.840 30.587 28.738 0.015 0.000 1.245 194 Q HN 0.752 nan 8.270 nan 0.000 0.437 195 T N -1.734 112.825 114.554 0.008 0.000 2.761 195 T HA 0.233 4.586 4.350 0.005 0.000 0.296 195 T C 0.969 175.674 174.700 0.008 0.000 0.934 195 T CA -0.742 61.362 62.100 0.007 0.000 1.091 195 T CB 0.694 69.565 68.868 0.005 0.000 0.896 195 T HN 0.525 nan 8.240 nan 0.000 0.515 196 V N 0.288 120.207 119.914 0.007 0.000 3.506 196 V HA 0.332 4.455 4.120 0.005 0.000 0.263 196 V C 0.764 176.862 176.094 0.006 0.000 1.203 196 V CA 0.324 62.629 62.300 0.008 0.000 1.133 196 V CB -1.202 30.625 31.823 0.008 0.000 0.802 196 V HN 1.123 nan 8.190 nan 0.000 0.459 197 S N -0.406 115.298 115.700 0.006 0.000 2.548 197 S HA 0.572 5.045 4.470 0.005 0.000 0.278 197 S C -1.312 173.290 174.600 0.004 0.000 1.150 197 S CA -0.819 57.383 58.200 0.005 0.000 0.907 197 S CB 2.292 65.495 63.200 0.004 0.000 1.108 197 S HN 0.151 nan 8.310 nan 0.000 0.459 198 K N 3.450 123.852 120.400 0.003 0.000 2.307 198 K HA 0.533 4.856 4.320 0.005 0.000 0.263 198 K C -1.911 174.691 176.600 0.002 0.000 0.973 198 K CA -1.571 54.718 56.287 0.003 0.000 0.846 198 K CB 1.266 33.768 32.500 0.003 0.000 1.100 198 K HN 0.778 nan 8.250 nan 0.000 0.438 199 P HA 0.131 nan 4.420 nan 0.000 0.271 199 P C -0.289 177.012 177.300 0.002 0.000 1.228 199 P CA 0.082 63.183 63.100 0.002 0.000 0.797 199 P CB 0.521 32.222 31.700 0.001 0.000 0.914 200 Q N 0.000 119.801 119.800 0.001 0.000 2.315 200 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 200 Q CA 0.000 nan 55.803 nan 0.000 1.022 200 Q CB 0.000 nan 28.738 nan 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481