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 1vdd_1_D 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 GRQTVSKP 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 0.000 176.358 176.600 -0.404 0.000 0.988 2 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 2 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 3 Y N 0.881 121.181 120.300 -0.000 0.000 2.539 3 Y HA 0.194 4.747 4.550 0.005 0.000 0.284 3 Y C -1.368 174.524 175.900 -0.013 0.000 1.134 3 Y CA -0.307 57.790 58.100 -0.006 0.000 1.251 3 Y CB -0.509 37.950 38.460 -0.002 0.000 1.260 3 Y HN 0.414 nan 8.280 nan 0.000 0.528 4 P HA -0.037 nan 4.420 nan 0.000 0.257 4 P C -2.207 175.107 177.300 0.022 0.000 1.189 4 P CA -0.476 62.662 63.100 0.063 0.000 0.780 4 P CB 0.962 32.683 31.700 0.034 0.000 0.772 5 P HA -0.239 nan 4.420 nan 0.000 0.217 5 P C 1.475 178.769 177.300 -0.012 0.000 1.148 5 P CA 1.692 64.796 63.100 0.005 0.000 0.834 5 P CB -0.171 31.537 31.700 0.013 0.000 0.783 6 S N 0.221 115.916 115.700 -0.009 0.000 2.355 6 S HA -0.130 4.344 4.470 0.006 0.000 0.222 6 S C 2.211 176.785 174.600 -0.042 0.000 1.031 6 S CA 0.717 58.907 58.200 -0.017 0.000 0.993 6 S CB -1.776 61.422 63.200 -0.004 0.000 0.859 6 S HN 0.085 nan 8.310 nan 0.000 0.453 7 L N 1.780 122.967 121.223 -0.060 0.000 2.012 7 L HA -0.113 4.230 4.340 0.006 0.000 0.210 7 L C 2.478 179.275 176.870 -0.122 0.000 1.073 7 L CA 1.693 56.459 54.840 -0.123 0.000 0.748 7 L CB -0.586 41.381 42.059 -0.152 0.000 0.891 7 L HN 0.268 nan 8.230 nan 0.000 0.431 8 V N -0.470 119.392 119.914 -0.085 0.000 2.287 8 V HA -0.312 3.812 4.120 0.006 0.000 0.248 8 V C 2.600 178.656 176.094 -0.063 0.000 1.053 8 V CA 2.114 64.368 62.300 -0.076 0.000 1.027 8 V CB -0.924 30.867 31.823 -0.054 0.000 0.646 8 V HN 0.461 nan 8.190 nan 0.000 0.447 9 S N -0.071 115.600 115.700 -0.047 0.000 2.359 9 S HA -0.180 4.294 4.470 0.006 0.000 0.224 9 S C 1.968 176.543 174.600 -0.042 0.000 1.035 9 S CA 1.729 59.907 58.200 -0.036 0.000 1.018 9 S CB -0.500 62.685 63.200 -0.024 0.000 0.876 9 S HN 0.460 nan 8.310 nan 0.000 0.448 10 L N 1.231 122.423 121.223 -0.053 0.000 2.013 10 L HA -0.178 4.166 4.340 0.006 0.000 0.212 10 L C 2.184 179.018 176.870 -0.060 0.000 1.073 10 L CA 1.254 56.062 54.840 -0.054 0.000 0.753 10 L CB -0.513 41.503 42.059 -0.072 0.000 0.890 10 L HN 0.300 nan 8.230 nan 0.000 0.432 11 I N -0.179 120.341 120.570 -0.084 0.000 2.069 11 I HA -0.372 3.801 4.170 0.006 0.000 0.237 11 I C 2.676 178.764 176.117 -0.048 0.000 1.053 11 I CA 1.743 62.997 61.300 -0.078 0.000 1.311 11 I CB -1.457 36.488 38.000 -0.091 0.000 1.030 11 I HN 0.410 nan 8.210 nan 0.000 0.398 12 R N 0.811 121.285 120.500 -0.043 0.000 2.091 12 R HA -0.193 4.151 4.340 0.006 0.000 0.238 12 R C 2.067 178.353 176.300 -0.023 0.000 1.136 12 R CA 1.532 57.614 56.100 -0.030 0.000 0.959 12 R CB -0.026 30.257 30.300 -0.028 0.000 0.856 12 R HN 0.339 nan 8.270 nan 0.000 0.437 13 E N 0.792 120.978 120.200 -0.023 0.000 2.106 13 E HA -0.157 4.197 4.350 0.006 0.000 0.192 13 E C 2.135 178.727 176.600 -0.013 0.000 0.984 13 E CA 1.003 57.394 56.400 -0.016 0.000 0.806 13 E CB -0.188 29.503 29.700 -0.015 0.000 0.750 13 E HN 0.439 nan 8.360 nan 0.000 0.458 14 L N 0.822 122.035 121.223 -0.018 0.000 2.109 14 L HA -0.090 4.254 4.340 0.006 0.000 0.207 14 L C 2.220 179.083 176.870 -0.011 0.000 1.086 14 L CA 0.797 55.629 54.840 -0.013 0.000 0.760 14 L CB -0.255 41.795 42.059 -0.016 0.000 0.910 14 L HN -0.029 nan 8.230 nan 0.000 0.437 15 S N -0.336 115.355 115.700 -0.015 0.000 2.537 15 S HA -0.104 4.370 4.470 0.006 0.000 0.240 15 S C 1.862 176.457 174.600 -0.009 0.000 0.981 15 S CA 0.841 59.034 58.200 -0.012 0.000 0.948 15 S CB -0.251 62.940 63.200 -0.015 0.000 0.759 15 S HN 0.400 nan 8.310 nan 0.000 0.531 16 R N 0.311 120.806 120.500 -0.008 0.000 2.173 16 R HA 0.203 4.547 4.340 0.006 0.000 0.208 16 R C 0.150 176.449 176.300 -0.003 0.000 1.035 16 R CA 0.273 56.370 56.100 -0.005 0.000 1.004 16 R CB -0.157 30.140 30.300 -0.005 0.000 0.917 16 R HN 0.327 nan 8.270 nan 0.000 0.462 17 L N 3.802 125.023 121.223 -0.003 0.000 2.416 17 L HA 0.193 4.537 4.340 0.006 0.000 0.272 17 L C -1.863 175.006 176.870 -0.001 0.000 1.161 17 L CA -1.989 52.850 54.840 -0.001 0.000 0.845 17 L CB 0.172 42.230 42.059 -0.001 0.000 1.119 17 L HN -0.094 nan 8.230 nan 0.000 0.464 18 P HA 0.085 nan 4.420 nan 0.000 0.274 18 P C 0.697 177.996 177.300 -0.002 0.000 1.246 18 P CA 0.250 63.350 63.100 -0.001 0.000 0.795 18 P CB 1.053 32.753 31.700 0.001 0.000 1.006 19 G N 0.259 109.057 108.800 -0.002 0.000 2.245 19 G HA2 -0.236 3.728 3.960 0.006 0.000 0.264 19 G HA3 -0.236 3.728 3.960 0.006 0.000 0.264 19 G C 0.077 174.975 174.900 -0.003 0.000 0.985 19 G CA 0.222 45.320 45.100 -0.003 0.000 0.625 19 G HN 0.534 nan 8.290 nan 0.000 0.536 20 I N 0.781 121.350 120.570 -0.003 0.000 2.466 20 I HA 0.649 4.822 4.170 0.006 0.000 0.289 20 I C 0.666 176.782 176.117 -0.003 0.000 1.026 20 I CA -0.430 60.868 61.300 -0.003 0.000 1.078 20 I CB 2.008 40.006 38.000 -0.003 0.000 1.249 20 I HN 0.194 nan 8.210 nan 0.000 0.429 21 G N 4.923 113.722 108.800 -0.002 0.000 2.816 21 G HA2 0.540 4.504 3.960 0.006 0.000 0.288 21 G HA3 0.540 4.504 3.960 0.006 0.000 0.288 21 G C -2.499 172.399 174.900 -0.002 0.000 1.334 21 G CA -1.437 43.662 45.100 -0.002 0.000 0.978 21 G HN 0.283 nan 8.290 nan 0.000 0.493 22 P HA -0.235 nan 4.420 nan 0.000 0.214 22 P C 1.793 179.094 177.300 0.002 0.000 1.164 22 P CA 1.952 65.048 63.100 -0.006 0.000 0.942 22 P CB 0.220 31.916 31.700 -0.007 0.000 0.791 23 K N -0.919 119.486 120.400 0.009 0.000 2.147 23 K HA -0.119 4.204 4.320 0.006 0.000 0.205 23 K C 2.355 178.973 176.600 0.030 0.000 1.049 23 K CA 1.541 57.842 56.287 0.022 0.000 0.936 23 K CB -0.530 31.983 32.500 0.020 0.000 0.722 23 K HN -0.010 nan 8.250 nan 0.000 0.446 24 S N -0.220 115.491 115.700 0.018 0.000 2.387 24 S HA -0.065 4.409 4.470 0.006 0.000 0.226 24 S C 1.840 176.451 174.600 0.018 0.000 1.026 24 S CA 1.032 59.244 58.200 0.019 0.000 0.972 24 S CB -0.139 63.066 63.200 0.008 0.000 0.814 24 S HN 0.449 nan 8.310 nan 0.000 0.477 25 A N 1.036 123.858 122.820 0.004 0.000 1.877 25 A HA -0.172 4.152 4.320 0.006 0.000 0.216 25 A C 2.120 179.690 177.584 -0.023 0.000 1.186 25 A CA 1.861 53.891 52.037 -0.011 0.000 0.620 25 A CB -1.025 17.961 19.000 -0.024 0.000 0.822 25 A HN 0.690 nan 8.150 nan 0.000 0.443 26 Q N -0.528 119.264 119.800 -0.014 0.000 2.014 26 Q HA -0.265 4.078 4.340 0.006 0.000 0.207 26 Q C 2.355 178.391 176.000 0.059 0.000 0.993 26 Q CA 1.959 57.747 55.803 -0.025 0.000 0.850 26 Q CB -0.192 28.593 28.738 0.079 0.000 0.916 26 Q HN 0.607 nan 8.270 nan 0.000 0.417 27 R N 0.034 120.620 120.500 0.144 0.000 2.112 27 R HA -0.201 4.143 4.340 0.006 0.000 0.242 27 R C 2.489 178.899 176.300 0.183 0.000 1.137 27 R CA 1.558 57.778 56.100 0.199 0.000 0.944 27 R CB -1.039 29.331 30.300 0.117 0.000 0.857 27 R HN 0.340 nan 8.270 nan 0.000 0.435 28 L N 0.653 121.936 121.223 0.100 0.000 1.990 28 L HA -0.228 4.115 4.340 0.006 0.000 0.213 28 L C 2.827 179.772 176.870 0.124 0.000 1.072 28 L CA 1.792 56.698 54.840 0.110 0.000 0.755 28 L CB -0.687 41.402 42.059 0.049 0.000 0.889 28 L HN 0.242 nan 8.230 nan 0.000 0.432 29 A N -0.538 122.278 122.820 -0.006 0.000 1.892 29 A HA -0.254 4.070 4.320 0.006 0.000 0.218 29 A C 2.122 179.646 177.584 -0.099 0.000 1.188 29 A CA 1.885 53.849 52.037 -0.123 0.000 0.631 29 A CB -1.066 17.740 19.000 -0.323 0.000 0.822 29 A HN 0.405 nan 8.150 nan 0.000 0.447 30 F N -1.574 118.433 119.950 0.096 0.000 2.407 30 F HA -0.082 4.448 4.527 0.006 0.000 0.299 30 F C 2.234 178.148 175.800 0.189 0.000 1.097 30 F CA 1.276 59.346 58.000 0.117 0.000 1.422 30 F CB -0.211 38.829 39.000 0.067 0.000 1.067 30 F HN 0.515 nan 8.300 nan 0.000 0.539 31 H N 0.201 119.414 119.070 0.239 0.000 2.403 31 H HA -0.037 4.520 4.556 0.001 0.000 0.298 31 H C 1.990 177.400 175.328 0.136 0.000 1.059 31 H CA 1.557 57.705 56.048 0.166 0.000 1.363 31 H CB -0.162 29.662 29.762 0.105 0.000 1.410 31 H HN 0.167 nan 8.280 nan 0.000 0.528 32 L N -0.704 120.547 121.223 0.046 0.000 1.976 32 L HA -0.134 4.209 4.340 0.006 0.000 0.209 32 L C 2.239 179.113 176.870 0.006 0.000 1.071 32 L CA 1.459 56.291 54.840 -0.013 0.000 0.746 32 L CB -0.754 41.342 42.059 0.060 0.000 0.890 32 L HN 0.280 nan 8.230 nan 0.000 0.432 33 F N 1.426 121.352 119.950 -0.041 0.000 2.135 33 F HA -0.328 4.202 4.527 0.005 0.000 0.300 33 F C 2.285 178.070 175.800 -0.025 0.000 1.074 33 F CA 1.997 59.992 58.000 -0.009 0.000 1.262 33 F CB -0.279 38.757 39.000 0.060 0.000 1.013 33 F HN 0.153 nan 8.300 nan 0.000 0.489 34 E N -0.407 119.710 120.200 -0.138 0.000 2.427 34 E HA -0.083 4.271 4.350 0.006 0.000 0.196 34 E C 0.502 176.948 176.600 -0.257 0.000 1.028 34 E CA 0.045 56.287 56.400 -0.262 0.000 0.864 34 E CB -0.048 29.592 29.700 -0.099 0.000 0.813 34 E HN 0.481 nan 8.360 nan 0.000 0.514 35 Q N 1.432 121.087 119.800 -0.242 0.000 2.260 35 Q HA 0.246 4.589 4.340 0.006 0.000 0.242 35 Q C -2.000 173.916 176.000 -0.141 0.000 0.932 35 Q CA -2.062 53.630 55.803 -0.184 0.000 0.891 35 Q CB 0.126 28.762 28.738 -0.170 0.000 1.222 35 Q HN 0.042 nan 8.270 nan 0.000 0.453 36 P HA 0.030 nan 4.420 nan 0.000 0.271 36 P C 0.305 177.567 177.300 -0.063 0.000 1.244 36 P CA -0.112 62.940 63.100 -0.081 0.000 0.793 36 P CB 0.963 32.628 31.700 -0.057 0.000 0.984 37 R N 0.601 121.070 120.500 -0.052 0.000 2.120 37 R HA -0.170 4.174 4.340 0.006 0.000 0.234 37 R C 1.616 177.902 176.300 -0.023 0.000 1.123 37 R CA 1.619 57.699 56.100 -0.035 0.000 0.975 37 R CB -0.215 30.068 30.300 -0.029 0.000 0.866 37 R HN 0.326 nan 8.270 nan 0.000 0.446 38 E N 0.631 120.818 120.200 -0.022 0.000 2.107 38 E HA -0.116 4.238 4.350 0.006 0.000 0.191 38 E C 1.363 177.956 176.600 -0.010 0.000 0.982 38 E CA 1.407 57.799 56.400 -0.014 0.000 0.809 38 E CB -0.160 29.532 29.700 -0.013 0.000 0.756 38 E HN 0.407 nan 8.360 nan 0.000 0.459 39 D N -0.030 120.362 120.400 -0.014 0.000 2.084 39 D HA -0.117 4.526 4.640 0.006 0.000 0.194 39 D C 1.723 178.023 176.300 0.000 0.000 0.990 39 D CA 0.770 54.766 54.000 -0.005 0.000 0.826 39 D CB -0.091 40.702 40.800 -0.012 0.000 0.971 39 D HN 0.091 nan 8.370 nan 0.000 0.453 40 I N 0.995 121.561 120.570 -0.007 0.000 2.226 40 I HA -0.169 4.004 4.170 0.006 0.000 0.245 40 I C 2.023 178.142 176.117 0.003 0.000 1.100 40 I CA 1.253 62.553 61.300 0.000 0.000 1.374 40 I CB -0.937 37.060 38.000 -0.005 0.000 1.057 40 I HN 0.143 nan 8.210 nan 0.000 0.413 41 E N 0.238 120.437 120.200 -0.002 0.000 2.152 41 E HA -0.184 4.170 4.350 0.006 0.000 0.192 41 E C 2.266 178.867 176.600 0.002 0.000 0.983 41 E CA 0.494 56.894 56.400 -0.000 0.000 0.818 41 E CB -0.061 29.637 29.700 -0.003 0.000 0.758 41 E HN 0.338 nan 8.360 nan 0.000 0.467 42 R N 0.644 121.145 120.500 0.002 0.000 2.236 42 R HA 0.027 4.371 4.340 0.006 0.000 0.208 42 R C 2.103 178.407 176.300 0.007 0.000 1.036 42 R CA 0.243 56.346 56.100 0.004 0.000 1.001 42 R CB 0.143 30.445 30.300 0.003 0.000 0.896 42 R HN 0.201 nan 8.270 nan 0.000 0.464 43 L N -0.235 120.994 121.223 0.010 0.000 2.168 43 L HA 0.120 4.464 4.340 0.006 0.000 0.203 43 L C 2.139 179.015 176.870 0.010 0.000 1.078 43 L CA 1.184 56.032 54.840 0.013 0.000 0.780 43 L CB -0.389 41.682 42.059 0.021 0.000 0.939 43 L HN 0.263 nan 8.230 nan 0.000 0.451 44 A N 0.115 122.940 122.820 0.009 0.000 1.858 44 A HA -0.248 4.075 4.320 0.006 0.000 0.216 44 A C 2.459 180.046 177.584 0.006 0.000 1.190 44 A CA 2.125 54.166 52.037 0.007 0.000 0.617 44 A CB -0.924 18.080 19.000 0.006 0.000 0.827 44 A HN 0.617 nan 8.150 nan 0.000 0.443 45 S N -0.023 115.680 115.700 0.005 0.000 2.423 45 S HA 0.101 4.575 4.470 0.006 0.000 0.231 45 S C 1.984 176.586 174.600 0.004 0.000 1.014 45 S CA 1.282 59.484 58.200 0.004 0.000 0.965 45 S CB -0.487 62.715 63.200 0.003 0.000 0.785 45 S HN 0.892 nan 8.310 nan 0.000 0.495 46 A N 1.528 124.351 122.820 0.005 0.000 1.969 46 A HA 0.239 4.563 4.320 0.006 0.000 0.218 46 A C 2.228 179.815 177.584 0.004 0.000 1.169 46 A CA 1.089 53.129 52.037 0.004 0.000 0.635 46 A CB -0.638 18.364 19.000 0.005 0.000 0.810 46 A HN 0.562 nan 8.150 nan 0.000 0.445 47 L N -0.729 120.497 121.223 0.005 0.000 2.023 47 L HA -0.106 4.238 4.340 0.006 0.000 0.205 47 L C 2.442 179.316 176.870 0.006 0.000 1.073 47 L CA 0.991 55.834 54.840 0.006 0.000 0.745 47 L CB -0.531 41.532 42.059 0.006 0.000 0.900 47 L HN 0.328 nan 8.230 nan 0.000 0.435 48 L N -0.391 120.835 121.223 0.006 0.000 2.131 48 L HA -0.204 4.139 4.340 0.006 0.000 0.210 48 L C 2.525 179.399 176.870 0.007 0.000 1.092 48 L CA 1.185 56.028 54.840 0.006 0.000 0.759 48 L CB -0.445 41.617 42.059 0.005 0.000 0.903 48 L HN 0.362 nan 8.230 nan 0.000 0.435 49 E N 0.341 120.544 120.200 0.005 0.000 2.158 49 E HA -0.153 4.201 4.350 0.006 0.000 0.191 49 E C 2.250 178.853 176.600 0.005 0.000 0.982 49 E CA 0.870 57.273 56.400 0.005 0.000 0.823 49 E CB 0.106 29.808 29.700 0.003 0.000 0.766 49 E HN 0.428 nan 8.360 nan 0.000 0.468 50 A N 1.580 124.402 122.820 0.004 0.000 1.873 50 A HA -0.162 4.161 4.320 0.006 0.000 0.215 50 A C 2.156 179.745 177.584 0.008 0.000 1.186 50 A CA 1.237 53.275 52.037 0.002 0.000 0.616 50 A CB -0.397 18.603 19.000 0.001 0.000 0.823 50 A HN 0.026 nan 8.150 nan 0.000 0.442 51 K N -0.068 120.338 120.400 0.011 0.000 2.009 51 K HA -0.183 4.141 4.320 0.006 0.000 0.210 51 K C 2.263 178.877 176.600 0.023 0.000 1.049 51 K CA 1.858 58.155 56.287 0.016 0.000 0.929 51 K CB -0.438 32.070 32.500 0.013 0.000 0.714 51 K HN 0.545 nan 8.250 nan 0.000 0.440 52 R N 0.334 120.846 120.500 0.019 0.000 2.120 52 R HA -0.137 4.207 4.340 0.006 0.000 0.234 52 R C 0.537 176.859 176.300 0.036 0.000 1.123 52 R CA 1.953 58.067 56.100 0.023 0.000 0.975 52 R CB 0.062 30.372 30.300 0.015 0.000 0.866 52 R HN 0.106 nan 8.270 nan 0.000 0.446 53 D N -0.546 119.874 120.400 0.033 0.000 2.417 53 D HA 0.102 4.745 4.640 0.006 0.000 0.207 53 D C -0.397 175.925 176.300 0.036 0.000 1.075 53 D CA 0.010 54.036 54.000 0.042 0.000 0.851 53 D CB 0.407 41.217 40.800 0.018 0.000 0.976 53 D HN 0.033 nan 8.370 nan 0.000 0.505 54 L N 1.432 122.665 121.223 0.016 0.000 2.357 54 L HA 0.399 4.742 4.340 0.006 0.000 0.273 54 L C -0.206 176.678 176.870 0.024 0.000 1.080 54 L CA -0.406 54.407 54.840 -0.045 0.000 0.803 54 L CB 0.815 42.853 42.059 -0.035 0.000 1.174 54 L HN 0.179 nan 8.230 nan 0.000 0.443 55 H N -0.489 118.561 119.070 -0.032 0.000 3.043 55 H HA 0.479 5.039 4.556 0.006 0.000 0.317 55 H C -0.931 174.350 175.328 -0.078 0.000 1.321 55 H CA -1.238 54.780 56.048 -0.050 0.000 1.243 55 H CB 0.226 29.955 29.762 -0.055 0.000 1.924 55 H HN 0.395 nan 8.280 nan 0.000 0.527 56 V N -0.032 119.911 119.914 0.049 0.000 2.655 56 V HA 0.173 4.297 4.120 0.006 0.000 0.300 56 V C 1.002 177.019 176.094 -0.127 0.000 1.044 56 V CA -0.435 61.814 62.300 -0.084 0.000 1.095 56 V CB 0.413 32.138 31.823 -0.163 0.000 0.952 56 V HN 1.076 nan 8.190 nan 0.000 0.485 57 C N 9.212 128.374 119.300 -0.230 0.000 2.638 57 C HA 0.318 4.782 4.460 0.006 0.000 0.410 57 C C 0.145 174.835 174.990 -0.499 0.000 1.404 57 C CA -0.562 58.325 59.018 -0.218 0.000 1.651 57 C CB 0.075 27.729 27.740 -0.143 0.000 2.495 57 C HN 0.975 nan 8.230 nan 0.000 0.606 58 P HA -0.136 nan 4.420 nan 0.000 0.223 58 P C 1.207 178.297 177.300 -0.350 0.000 1.144 58 P CA 1.700 64.544 63.100 -0.427 0.000 0.783 58 P CB 0.113 31.710 31.700 -0.171 0.000 0.771 59 I N -0.509 119.938 120.570 -0.205 0.000 2.810 59 I HA -0.043 4.131 4.170 0.006 0.000 0.262 59 I C 2.334 178.576 176.117 0.208 0.000 1.131 59 I CA 1.041 62.359 61.300 0.030 0.000 1.453 59 I CB -0.090 37.943 38.000 0.055 0.000 1.161 59 I HN 0.085 nan 8.210 nan 0.000 0.444 60 C N -1.863 117.503 119.300 0.111 0.000 3.491 60 C HA 0.394 4.858 4.460 0.006 0.000 0.298 60 C C 0.881 176.044 174.990 0.289 0.000 1.424 60 C CA -0.837 58.385 59.018 0.341 0.000 1.772 60 C CB -0.794 27.105 27.740 0.265 0.000 2.447 60 C HN 0.490 nan 8.230 nan 0.000 0.670 61 F N 0.847 120.759 119.950 -0.063 0.000 3.034 61 F HA -0.153 4.378 4.527 0.006 0.000 0.286 61 F C 0.515 176.330 175.800 0.026 0.000 0.804 61 F CA 1.034 58.975 58.000 -0.097 0.000 1.161 61 F CB -2.696 36.151 39.000 -0.255 0.000 1.317 61 F HN 0.560 nan 8.300 nan 0.000 0.453 62 N N 1.126 119.845 118.700 0.032 0.000 2.445 62 N HA 0.317 5.060 4.740 0.006 0.000 0.264 62 N C 0.217 175.716 175.510 -0.018 0.000 1.227 62 N CA -0.312 52.737 53.050 -0.001 0.000 0.963 62 N CB 0.649 39.114 38.487 -0.037 0.000 1.188 62 N HN 0.068 nan 8.380 nan 0.000 0.491 63 I N 0.773 121.328 120.570 -0.025 0.000 2.696 63 I HA 0.129 4.303 4.170 0.006 0.000 0.284 63 I C 1.090 177.125 176.117 -0.136 0.000 1.129 63 I CA 0.501 61.765 61.300 -0.061 0.000 1.410 63 I CB 0.459 38.436 38.000 -0.038 0.000 1.399 63 I HN 0.512 nan 8.210 nan 0.000 0.579 64 T N 2.889 117.294 114.554 -0.247 0.000 2.775 64 T HA 0.240 4.594 4.350 0.006 0.000 0.320 64 T C -0.903 173.538 174.700 -0.430 0.000 1.597 64 T CA -0.615 61.310 62.100 -0.291 0.000 1.022 64 T CB 1.389 70.093 68.868 -0.272 0.000 1.485 64 T HN 0.719 nan 8.240 nan 0.000 0.494 65 D N 0.587 120.833 120.400 -0.257 0.000 2.538 65 D HA 0.603 5.247 4.640 0.006 0.000 0.231 65 D C 0.153 176.428 176.300 -0.041 0.000 1.229 65 D CA -0.093 53.809 54.000 -0.162 0.000 0.828 65 D CB 0.460 41.218 40.800 -0.070 0.000 1.035 65 D HN 0.694 nan 8.370 nan 0.000 0.495 66 A N -0.409 122.391 122.820 -0.033 0.000 2.552 66 A HA 0.503 4.827 4.320 0.006 0.000 0.288 66 A C 0.748 178.438 177.584 0.177 0.000 1.193 66 A CA -0.491 51.595 52.037 0.081 0.000 0.713 66 A CB 1.090 20.102 19.000 0.021 0.000 1.305 66 A HN -0.030 nan 8.150 nan 0.000 0.424 67 E N -0.350 119.917 120.200 0.112 0.000 2.058 67 E HA -0.157 4.197 4.350 0.006 0.000 0.194 67 E C -0.163 176.479 176.600 0.070 0.000 0.997 67 E CA 1.401 57.849 56.400 0.080 0.000 0.801 67 E CB -0.015 29.699 29.700 0.023 0.000 0.746 67 E HN 0.397 nan 8.360 nan 0.000 0.450 68 K N -0.300 120.122 120.400 0.037 0.000 2.328 68 K HA 0.230 4.553 4.320 0.006 0.000 0.246 68 K C -0.574 176.027 176.600 0.001 0.000 0.955 68 K CA -0.622 55.673 56.287 0.014 0.000 0.817 68 K CB 1.691 34.197 32.500 0.011 0.000 1.208 68 K HN 0.260 nan 8.250 nan 0.000 0.432 69 C N -0.476 118.817 119.300 -0.011 0.000 2.639 69 C HA 0.289 4.753 4.460 0.006 0.000 0.360 69 C C 1.701 176.692 174.990 0.002 0.000 1.351 69 C CA -0.355 58.651 59.018 -0.020 0.000 2.408 69 C CB 0.563 28.291 27.740 -0.020 0.000 2.517 69 C HN 0.967 nan 8.230 nan 0.000 0.696 70 D N 0.286 120.685 120.400 -0.002 0.000 2.126 70 D HA -0.162 4.482 4.640 0.006 0.000 0.190 70 D C 1.964 178.282 176.300 0.031 0.000 1.001 70 D CA 2.305 56.311 54.000 0.010 0.000 0.841 70 D CB -0.045 40.759 40.800 0.008 0.000 0.949 70 D HN 0.512 nan 8.370 nan 0.000 0.446 71 V N -0.119 119.831 119.914 0.061 0.000 2.233 71 V HA -0.329 3.795 4.120 0.006 0.000 0.247 71 V C 2.759 178.888 176.094 0.058 0.000 1.050 71 V CA 1.778 64.131 62.300 0.089 0.000 1.010 71 V CB -0.730 31.215 31.823 0.204 0.000 0.637 71 V HN 0.434 nan 8.190 nan 0.000 0.444 72 C N 0.460 119.798 119.300 0.064 0.000 2.411 72 C HA -0.076 4.388 4.460 0.006 0.000 0.279 72 C C 2.913 177.918 174.990 0.025 0.000 1.288 72 C CA 0.871 59.917 59.018 0.047 0.000 1.764 72 C CB -1.489 26.280 27.740 0.048 0.000 1.974 72 C HN 0.651 nan 8.230 nan 0.000 0.498 73 A N -0.551 122.281 122.820 0.019 0.000 2.178 73 A HA 0.041 4.365 4.320 0.006 0.000 0.211 73 A C 0.804 178.391 177.584 0.005 0.000 1.157 73 A CA 0.399 52.443 52.037 0.011 0.000 0.780 73 A CB -0.267 18.738 19.000 0.008 0.000 0.828 73 A HN 0.522 nan 8.150 nan 0.000 0.476 74 D N 1.140 121.543 120.400 0.005 0.000 2.342 74 D HA 0.097 4.740 4.640 0.006 0.000 0.260 74 D C -1.006 175.287 176.300 -0.011 0.000 1.278 74 D CA -1.827 52.172 54.000 -0.003 0.000 0.910 74 D CB 1.070 41.868 40.800 -0.003 0.000 1.079 74 D HN 0.163 nan 8.370 nan 0.000 0.496 75 P HA -0.176 nan 4.420 nan 0.000 0.216 75 P C 0.597 177.883 177.300 -0.022 0.000 1.153 75 P CA 0.894 63.986 63.100 -0.013 0.000 0.858 75 P CB -0.049 31.645 31.700 -0.010 0.000 0.789 76 S N -0.437 115.248 115.700 -0.025 0.000 3.122 76 S HA 0.196 4.669 4.470 0.006 0.000 0.249 76 S C 0.553 175.121 174.600 -0.054 0.000 1.334 76 S CA -0.554 57.625 58.200 -0.034 0.000 1.251 76 S CB -0.647 62.535 63.200 -0.029 0.000 1.034 76 S HN -0.039 nan 8.310 nan 0.000 0.478 77 R N 1.014 121.478 120.500 -0.061 0.000 2.740 77 R HA 0.305 4.648 4.340 0.006 0.000 0.282 77 R C -1.131 175.107 176.300 -0.102 0.000 0.969 77 R CA -0.654 55.387 56.100 -0.099 0.000 0.918 77 R CB 1.182 31.427 30.300 -0.091 0.000 1.175 77 R HN 0.293 nan 8.270 nan 0.000 0.464 78 D N 2.160 122.469 120.400 -0.151 0.000 2.489 78 D HA -0.019 4.625 4.640 0.006 0.000 0.237 78 D C 0.587 176.831 176.300 -0.094 0.000 1.212 78 D CA 0.227 54.154 54.000 -0.122 0.000 1.058 78 D CB 0.626 41.332 40.800 -0.156 0.000 1.098 78 D HN 0.233 nan 8.370 nan 0.000 0.509 79 Q N 1.805 121.571 119.800 -0.057 0.000 2.561 79 Q HA -0.039 4.305 4.340 0.006 0.000 0.217 79 Q C 1.676 177.665 176.000 -0.018 0.000 0.980 79 Q CA 0.563 56.348 55.803 -0.030 0.000 0.927 79 Q CB -0.017 28.710 28.738 -0.017 0.000 0.980 79 Q HN 0.402 nan 8.270 nan 0.000 0.525 80 R N -0.781 119.705 120.500 -0.024 0.000 2.140 80 R HA 0.025 4.368 4.340 0.006 0.000 0.213 80 R C 0.230 176.532 176.300 0.003 0.000 1.059 80 R CA 1.148 57.242 56.100 -0.010 0.000 1.000 80 R CB 0.395 30.688 30.300 -0.012 0.000 0.910 80 R HN 0.242 nan 8.270 nan 0.000 0.455 81 T N -1.384 113.173 114.554 0.006 0.000 2.855 81 T HA 0.535 4.889 4.350 0.006 0.000 0.281 81 T C -0.230 174.517 174.700 0.079 0.000 1.007 81 T CA -0.763 61.366 62.100 0.049 0.000 1.009 81 T CB 1.578 70.502 68.868 0.093 0.000 0.983 81 T HN -0.001 nan 8.240 nan 0.000 0.455 82 I N 2.991 123.609 120.570 0.079 0.000 2.439 82 I HA 0.350 4.523 4.170 0.006 0.000 0.285 82 I C -0.113 176.041 176.117 0.063 0.000 1.021 82 I CA -0.975 60.378 61.300 0.089 0.000 1.091 82 I CB 1.668 39.715 38.000 0.078 0.000 1.242 82 I HN 0.793 nan 8.210 nan 0.000 0.439 83 C N 8.164 127.471 119.300 0.011 0.000 2.246 83 C HA 0.557 5.020 4.460 0.006 0.000 0.329 83 C C 0.291 175.353 174.990 0.121 0.000 1.221 83 C CA -0.291 58.679 59.018 -0.081 0.000 1.697 83 C CB -0.134 27.302 27.740 -0.507 0.000 2.312 83 C HN 0.550 nan 8.230 nan 0.000 0.509 84 V N 7.902 127.881 119.914 0.107 0.000 2.498 84 V HA 0.521 4.644 4.120 0.006 0.000 0.279 84 V C 0.497 176.650 176.094 0.099 0.000 1.048 84 V CA 0.171 62.566 62.300 0.159 0.000 0.967 84 V CB 1.104 33.016 31.823 0.149 0.000 0.988 84 V HN 0.871 nan 8.190 nan 0.000 0.473 85 V N 1.881 121.845 119.914 0.083 0.000 3.158 85 V HA 0.623 4.747 4.120 0.006 0.000 0.311 85 V C 0.411 176.491 176.094 -0.022 0.000 1.181 85 V CA -0.555 61.751 62.300 0.011 0.000 1.054 85 V CB 2.019 33.826 31.823 -0.027 0.000 1.085 85 V HN 0.672 nan 8.190 nan 0.000 0.446 86 E N -0.049 120.122 120.200 -0.048 0.000 2.035 86 E HA 0.129 4.482 4.350 0.006 0.000 0.191 86 E C 0.048 176.570 176.600 -0.130 0.000 0.966 86 E CA 0.569 56.934 56.400 -0.059 0.000 0.823 86 E CB 0.094 29.770 29.700 -0.040 0.000 0.791 86 E HN 0.782 nan 8.360 nan 0.000 0.459 87 E N 0.388 120.506 120.200 -0.137 0.000 2.250 87 E HA 0.093 4.447 4.350 0.006 0.000 0.265 87 E C -1.799 174.657 176.600 -0.240 0.000 1.033 87 E CA -2.118 54.165 56.400 -0.194 0.000 0.888 87 E CB 0.365 29.999 29.700 -0.110 0.000 1.151 87 E HN -0.007 nan 8.360 nan 0.000 0.412 88 P HA -0.108 nan 4.420 nan 0.000 0.219 88 P C 1.217 178.414 177.300 -0.173 0.000 1.150 88 P CA 1.157 64.117 63.100 -0.233 0.000 0.814 88 P CB 0.148 31.750 31.700 -0.164 0.000 0.787 89 G N 0.602 109.326 108.800 -0.127 0.000 2.499 89 G HA2 -0.239 3.725 3.960 0.006 0.000 0.221 89 G HA3 -0.239 3.725 3.960 0.006 0.000 0.221 89 G C 1.112 175.943 174.900 -0.115 0.000 1.109 89 G CA 0.726 45.766 45.100 -0.100 0.000 0.749 89 G HN 0.188 nan 8.290 nan 0.000 0.568 90 D N 0.414 120.731 120.400 -0.139 0.000 2.117 90 D HA -0.092 4.552 4.640 0.006 0.000 0.198 90 D C 2.737 178.919 176.300 -0.195 0.000 0.982 90 D CA 0.752 54.670 54.000 -0.137 0.000 0.828 90 D CB -0.540 40.185 40.800 -0.126 0.000 0.967 90 D HN 0.223 nan 8.370 nan 0.000 0.464 91 V N 1.760 121.477 119.914 -0.328 0.000 2.568 91 V HA -0.209 3.914 4.120 0.006 0.000 0.253 91 V C 2.371 178.288 176.094 -0.295 0.000 1.072 91 V CA 0.886 62.834 62.300 -0.586 0.000 1.084 91 V CB -0.333 31.057 31.823 -0.722 0.000 0.676 91 V HN 0.190 nan 8.190 nan 0.000 0.469 92 I N 0.648 121.111 120.570 -0.177 0.000 2.252 92 I HA -0.169 4.004 4.170 0.006 0.000 0.245 92 I C 2.652 178.738 176.117 -0.053 0.000 1.102 92 I CA 1.881 63.125 61.300 -0.093 0.000 1.385 92 I CB -1.626 36.329 38.000 -0.074 0.000 1.064 92 I HN 0.327 nan 8.210 nan 0.000 0.414 93 A N 1.271 124.057 122.820 -0.056 0.000 1.854 93 A HA -0.097 4.227 4.320 0.006 0.000 0.214 93 A C 2.360 179.948 177.584 0.007 0.000 1.192 93 A CA 1.081 53.103 52.037 -0.026 0.000 0.611 93 A CB -0.922 18.056 19.000 -0.035 0.000 0.832 93 A HN 0.374 nan 8.150 nan 0.000 0.442 94 L N -0.612 120.623 121.223 0.020 0.000 2.191 94 L HA -0.147 4.197 4.340 0.006 0.000 0.212 94 L C 2.544 179.519 176.870 0.175 0.000 1.103 94 L CA 1.012 55.911 54.840 0.099 0.000 0.769 94 L CB -0.450 41.704 42.059 0.159 0.000 0.908 94 L HN 0.317 nan 8.230 nan 0.000 0.438 95 E N 0.242 120.530 120.200 0.146 0.000 2.076 95 E HA -0.152 4.201 4.350 0.006 0.000 0.190 95 E C 2.106 178.761 176.600 0.092 0.000 0.979 95 E CA 0.696 57.194 56.400 0.163 0.000 0.807 95 E CB -0.084 29.685 29.700 0.116 0.000 0.761 95 E HN 0.302 nan 8.360 nan 0.000 0.454 96 R N 0.723 121.252 120.500 0.050 0.000 2.357 96 R HA -0.016 4.327 4.340 0.006 0.000 0.202 96 R C 1.916 178.239 176.300 0.037 0.000 1.047 96 R CA 0.922 57.041 56.100 0.031 0.000 1.034 96 R CB -0.043 30.264 30.300 0.011 0.000 0.875 96 R HN -0.037 nan 8.270 nan 0.000 0.473 97 S N -1.339 114.396 115.700 0.058 0.000 2.486 97 S HA 0.090 4.564 4.470 0.006 0.000 0.220 97 S C 1.415 176.053 174.600 0.063 0.000 1.011 97 S CA 0.708 58.942 58.200 0.057 0.000 0.921 97 S CB 0.167 63.407 63.200 0.066 0.000 0.785 97 S HN 0.586 nan 8.310 nan 0.000 0.517 98 G N 1.331 110.179 108.800 0.079 0.000 2.205 98 G HA2 -0.269 3.695 3.960 0.006 0.000 0.269 98 G HA3 -0.269 3.695 3.960 0.006 0.000 0.269 98 G C 0.694 175.636 174.900 0.070 0.000 0.977 98 G CA 0.898 46.038 45.100 0.066 0.000 0.652 98 G HN 0.556 nan 8.290 nan 0.000 0.539 99 E N -1.471 118.787 120.200 0.097 0.000 2.400 99 E HA 0.146 4.500 4.350 0.006 0.000 0.195 99 E C 0.285 176.981 176.600 0.159 0.000 1.012 99 E CA 0.004 56.463 56.400 0.099 0.000 0.875 99 E CB 0.255 30.006 29.700 0.085 0.000 0.859 99 E HN 0.575 nan 8.360 nan 0.000 0.498 100 Y N 1.599 121.907 120.300 0.015 0.000 2.341 100 Y HA 0.236 4.790 4.550 0.006 0.000 0.337 100 Y C 0.852 176.741 175.900 -0.019 0.000 1.014 100 Y CA -0.987 57.106 58.100 -0.012 0.000 1.111 100 Y CB 0.814 39.270 38.460 -0.008 0.000 1.194 100 Y HN -0.160 nan 8.280 nan 0.000 0.462 101 R N 2.739 122.872 120.500 -0.612 0.000 2.616 101 R HA 0.481 4.825 4.340 0.006 0.000 0.427 101 R C -0.037 175.850 176.300 -0.689 0.000 1.030 101 R CA -0.070 55.744 56.100 -0.477 0.000 1.133 101 R CB 0.057 30.218 30.300 -0.231 0.000 1.444 101 R HN 0.750 nan 8.270 nan 0.000 0.578 102 G N 0.916 108.822 108.800 -1.490 0.000 2.702 102 G HA2 0.535 4.499 3.960 0.006 0.000 0.254 102 G HA3 0.535 4.499 3.960 0.006 0.000 0.254 102 G C -0.493 174.033 174.900 -0.624 0.000 1.380 102 G CA -0.951 43.559 45.100 -0.983 0.000 1.042 102 G HN 0.037 nan 8.290 nan 0.000 0.557 103 L N -1.517 119.571 121.223 -0.226 0.000 2.397 103 L HA 0.597 4.941 4.340 0.006 0.000 0.266 103 L C -0.754 176.065 176.870 -0.085 0.000 1.040 103 L CA -0.866 53.932 54.840 -0.070 0.000 0.800 103 L CB 1.252 43.329 42.059 0.031 0.000 1.324 103 L HN 0.472 nan 8.230 nan 0.000 0.469 104 Y N -2.155 118.276 120.300 0.219 0.000 2.665 104 Y HA 0.514 5.068 4.550 0.007 0.000 0.336 104 Y C -0.844 175.196 175.900 0.233 0.000 1.085 104 Y CA -0.781 57.438 58.100 0.199 0.000 1.096 104 Y CB 1.918 40.464 38.460 0.142 0.000 1.301 104 Y HN 0.416 nan 8.280 nan 0.000 0.493 105 H N -0.325 118.936 119.070 0.317 0.000 3.179 105 H HA 0.542 5.102 4.556 0.007 0.000 0.331 105 H C -2.105 173.333 175.328 0.185 0.000 1.013 105 H CA -0.620 55.570 56.048 0.237 0.000 1.430 105 H CB 1.034 30.904 29.762 0.179 0.000 1.895 105 H HN 0.381 nan 8.280 nan 0.000 0.468 106 V N 7.809 127.601 119.914 -0.205 0.000 2.348 106 V HA 0.087 4.211 4.120 0.006 0.000 0.270 106 V C 1.454 177.459 176.094 -0.147 0.000 1.037 106 V CA -0.306 61.898 62.300 -0.160 0.000 0.872 106 V CB 0.875 32.588 31.823 -0.183 0.000 1.002 106 V HN 0.837 nan 8.190 nan 0.000 0.464 107 L N 3.135 124.323 121.223 -0.058 0.000 2.141 107 L HA 0.012 4.355 4.340 0.006 0.000 0.209 107 L C 0.945 177.905 176.870 0.151 0.000 1.094 107 L CA 0.818 55.686 54.840 0.047 0.000 0.763 107 L CB -0.484 41.612 42.059 0.062 0.000 0.908 107 L HN 0.887 nan 8.230 nan 0.000 0.437 108 H N -0.719 118.375 119.070 0.041 0.000 2.889 108 H HA 0.040 4.600 4.556 0.006 0.000 0.324 108 H C 0.345 175.679 175.328 0.010 0.000 1.274 108 H CA 0.492 56.572 56.048 0.053 0.000 1.176 108 H CB -1.299 28.548 29.762 0.142 0.000 1.479 108 H HN 0.576 nan 8.280 nan 0.000 0.438 109 G N -2.303 106.519 108.800 0.037 0.000 2.353 109 G HA2 0.371 4.335 3.960 0.006 0.000 0.424 109 G HA3 0.371 4.335 3.960 0.006 0.000 0.424 109 G C -0.846 174.055 174.900 0.002 0.000 1.320 109 G CA -0.409 44.702 45.100 0.018 0.000 0.995 109 G HN 0.965 nan 8.290 nan 0.000 0.580 110 V N -1.955 117.954 119.914 -0.009 0.000 3.074 110 V HA 0.856 4.980 4.120 0.006 0.000 0.314 110 V C 0.706 176.779 176.094 -0.036 0.000 1.117 110 V CA -1.398 60.893 62.300 -0.014 0.000 1.014 110 V CB 1.668 33.487 31.823 -0.007 0.000 1.057 110 V HN 0.955 nan 8.190 nan 0.000 0.438 111 L N 1.893 123.084 121.223 -0.053 0.000 2.416 111 L HA 0.469 4.813 4.340 0.006 0.000 0.272 111 L C 0.522 177.355 176.870 -0.061 0.000 1.161 111 L CA 0.499 55.284 54.840 -0.092 0.000 0.845 111 L CB 1.255 43.227 42.059 -0.145 0.000 1.119 111 L HN 0.893 nan 8.230 nan 0.000 0.464 112 S N 4.186 119.849 115.700 -0.062 0.000 2.383 112 S HA 0.329 4.803 4.470 0.006 0.000 0.196 112 S C -1.484 173.090 174.600 -0.043 0.000 1.364 112 S CA -1.194 56.981 58.200 -0.042 0.000 1.212 112 S CB 0.866 64.048 63.200 -0.031 0.000 1.171 112 S HN 0.407 nan 8.310 nan 0.000 0.456 113 P HA -0.199 nan 4.420 nan 0.000 0.215 113 P C 1.501 178.784 177.300 -0.028 0.000 1.157 113 P CA 1.497 64.574 63.100 -0.039 0.000 0.874 113 P CB -0.044 31.636 31.700 -0.033 0.000 0.790 114 M N -1.303 118.284 119.600 -0.022 0.000 2.435 114 M HA -0.091 4.392 4.480 0.006 0.000 0.262 114 M C 0.910 177.200 176.300 -0.017 0.000 1.065 114 M CA 1.285 56.575 55.300 -0.017 0.000 1.076 114 M CB -0.588 32.005 32.600 -0.012 0.000 1.403 114 M HN -0.034 nan 8.290 nan 0.000 0.454 115 N N -0.280 118.407 118.700 -0.021 0.000 2.235 115 N HA 0.160 4.904 4.740 0.006 0.000 0.231 115 N C 0.474 175.970 175.510 -0.025 0.000 1.177 115 N CA 0.456 53.494 53.050 -0.020 0.000 0.874 115 N CB 1.001 39.477 38.487 -0.018 0.000 1.097 115 N HN 0.391 nan 8.380 nan 0.000 0.518 116 G N 0.976 109.759 108.800 -0.028 0.000 2.338 116 G HA2 -0.241 3.722 3.960 0.006 0.000 0.296 116 G HA3 -0.241 3.722 3.960 0.006 0.000 0.296 116 G C -0.276 174.600 174.900 -0.040 0.000 1.040 116 G CA 0.229 45.309 45.100 -0.032 0.000 1.004 116 G HN 0.155 nan 8.290 nan 0.000 0.509 117 V N 0.275 120.159 119.914 -0.049 0.000 2.304 117 V HA 0.770 4.894 4.120 0.006 0.000 0.278 117 V C 0.987 177.029 176.094 -0.086 0.000 1.018 117 V CA -0.172 62.092 62.300 -0.060 0.000 0.814 117 V CB 1.086 32.878 31.823 -0.052 0.000 1.021 117 V HN 0.746 nan 8.190 nan 0.000 0.440 118 G N 4.435 113.178 108.800 -0.095 0.000 2.613 118 G HA2 0.581 4.544 3.960 0.006 0.000 0.303 118 G HA3 0.581 4.544 3.960 0.006 0.000 0.303 118 G C -1.276 173.533 174.900 -0.153 0.000 1.312 118 G CA -1.283 43.735 45.100 -0.136 0.000 1.036 118 G HN 0.464 nan 8.290 nan 0.000 0.513 119 P HA -0.112 nan 4.420 nan 0.000 0.221 119 P C 0.910 178.163 177.300 -0.080 0.000 1.145 119 P CA 1.436 64.445 63.100 -0.152 0.000 0.795 119 P CB 0.083 31.692 31.700 -0.152 0.000 0.775 120 D N 0.437 120.793 120.400 -0.073 0.000 2.312 120 D HA -0.140 4.504 4.640 0.006 0.000 0.211 120 D C 1.190 177.430 176.300 -0.100 0.000 0.964 120 D CA 0.788 54.749 54.000 -0.066 0.000 0.877 120 D CB -0.386 40.387 40.800 -0.046 0.000 0.924 120 D HN 0.218 nan 8.370 nan 0.000 0.515 121 K N -0.191 120.144 120.400 -0.108 0.000 2.397 121 K HA 0.313 4.637 4.320 0.006 0.000 0.202 121 K C -0.100 176.400 176.600 -0.167 0.000 1.022 121 K CA -0.036 56.175 56.287 -0.126 0.000 1.141 121 K CB 0.530 32.977 32.500 -0.087 0.000 0.857 121 K HN 0.160 nan 8.250 nan 0.000 0.514 122 L N -0.531 120.584 121.223 -0.180 0.000 2.388 122 L HA 0.394 4.738 4.340 0.006 0.000 0.264 122 L C -0.445 176.274 176.870 -0.252 0.000 0.998 122 L CA -1.133 53.602 54.840 -0.175 0.000 0.817 122 L CB 1.571 43.594 42.059 -0.061 0.000 1.338 122 L HN 0.044 nan 8.230 nan 0.000 0.414 123 H N 1.953 120.956 119.070 -0.111 0.000 3.563 123 H HA 0.184 4.743 4.556 0.006 0.000 0.219 123 H C 0.836 176.134 175.328 -0.050 0.000 1.771 123 H CA 0.168 56.052 56.048 -0.272 0.000 1.458 123 H CB -0.084 29.228 29.762 -0.751 0.000 1.796 123 H HN 0.482 nan 8.280 nan 0.000 0.652 124 I N 0.363 120.965 120.570 0.054 0.000 2.429 124 I HA -0.149 4.024 4.170 0.006 0.000 0.247 124 I C 2.466 178.624 176.117 0.068 0.000 1.099 124 I CA 0.485 61.855 61.300 0.118 0.000 1.422 124 I CB -0.030 38.045 38.000 0.125 0.000 1.112 124 I HN 0.376 nan 8.210 nan 0.000 0.430 125 K N 1.955 122.378 120.400 0.038 0.000 2.059 125 K HA -0.177 4.147 4.320 0.006 0.000 0.212 125 K C -0.831 175.788 176.600 0.033 0.000 1.050 125 K CA 1.880 58.186 56.287 0.031 0.000 0.927 125 K CB -0.925 31.593 32.500 0.030 0.000 0.714 125 K HN 0.188 nan 8.250 nan 0.000 0.447 126 P HA -0.120 nan 4.420 nan 0.000 0.247 126 P C 0.959 178.304 177.300 0.075 0.000 1.225 126 P CA 0.694 63.870 63.100 0.127 0.000 0.768 126 P CB 0.092 31.926 31.700 0.222 0.000 1.020 127 L N -0.954 120.195 121.223 -0.123 0.000 2.463 127 L HA 0.115 4.459 4.340 0.006 0.000 0.219 127 L C 1.986 178.735 176.870 -0.203 0.000 1.088 127 L CA 0.575 55.136 54.840 -0.465 0.000 0.849 127 L CB -0.669 40.875 42.059 -0.858 0.000 1.012 127 L HN -0.089 nan 8.230 nan 0.000 0.468 128 L N 1.499 122.667 121.223 -0.092 0.000 2.056 128 L HA -0.055 4.289 4.340 0.006 0.000 0.207 128 L C -0.216 176.635 176.870 -0.032 0.000 1.078 128 L CA 1.009 55.817 54.840 -0.053 0.000 0.749 128 L CB -2.051 39.992 42.059 -0.027 0.000 0.901 128 L HN 0.213 nan 8.230 nan 0.000 0.433 129 P HA -0.111 nan 4.420 nan 0.000 0.234 129 P C 1.081 178.385 177.300 0.007 0.000 1.167 129 P CA 1.123 64.227 63.100 0.007 0.000 0.763 129 P CB 0.024 31.742 31.700 0.030 0.000 0.835 130 R N -0.607 119.888 120.500 -0.008 0.000 2.223 130 R HA 0.156 4.500 4.340 0.006 0.000 0.198 130 R C 0.597 176.892 176.300 -0.009 0.000 0.984 130 R CA 0.160 56.260 56.100 0.000 0.000 1.018 130 R CB 0.031 30.329 30.300 -0.002 0.000 0.945 130 R HN 0.044 nan 8.270 nan 0.000 0.479 131 V N 1.128 121.027 119.914 -0.025 0.000 2.498 131 V HA 0.548 4.672 4.120 0.006 0.000 0.279 131 V C 0.517 176.603 176.094 -0.014 0.000 1.048 131 V CA -0.383 61.904 62.300 -0.022 0.000 0.967 131 V CB 1.271 33.072 31.823 -0.035 0.000 0.988 131 V HN 0.379 nan 8.190 nan 0.000 0.473 132 G N 3.135 111.929 108.800 -0.009 0.000 2.682 132 G HA2 0.505 4.468 3.960 0.006 0.000 0.290 132 G HA3 0.505 4.468 3.960 0.006 0.000 0.290 132 G C -1.351 173.545 174.900 -0.006 0.000 1.425 132 G CA -0.843 44.253 45.100 -0.007 0.000 0.807 132 G HN 0.534 nan 8.290 nan 0.000 0.482 133 Q N -0.653 119.144 119.800 -0.006 0.000 2.361 133 Q HA 0.406 4.750 4.340 0.006 0.000 0.276 133 Q C 1.097 177.095 176.000 -0.003 0.000 1.022 133 Q CA 1.320 57.120 55.803 -0.005 0.000 0.898 133 Q CB 1.004 29.739 28.738 -0.005 0.000 1.246 133 Q HN 1.702 nan 8.270 nan 0.000 0.410 134 G N 1.513 110.312 108.800 -0.002 0.000 2.130 134 G HA2 -0.235 3.729 3.960 0.006 0.000 0.216 134 G HA3 -0.235 3.729 3.960 0.006 0.000 0.216 134 G C -0.178 174.722 174.900 -0.000 0.000 0.999 134 G CA -0.092 45.007 45.100 -0.001 0.000 0.686 134 G HN 0.453 nan 8.290 nan 0.000 0.515 135 M N -0.793 118.807 119.600 0.001 0.000 2.719 135 M HA 0.647 5.131 4.480 0.006 0.000 0.291 135 M C -0.517 175.787 176.300 0.007 0.000 1.264 135 M CA -0.830 54.472 55.300 0.004 0.000 0.811 135 M CB 2.497 35.099 32.600 0.003 0.000 1.756 135 M HN 0.181 nan 8.290 nan 0.000 0.464 136 E N 1.027 121.235 120.200 0.014 0.000 2.246 136 E HA 0.515 4.869 4.350 0.006 0.000 0.266 136 E C -1.987 174.626 176.600 0.022 0.000 0.880 136 E CA -0.582 55.828 56.400 0.017 0.000 0.762 136 E CB 2.006 31.720 29.700 0.023 0.000 1.180 136 E HN 0.463 nan 8.360 nan 0.000 0.416 137 V N 6.663 126.585 119.914 0.013 0.000 2.333 137 V HA 0.292 4.416 4.120 0.006 0.000 0.274 137 V C 0.172 176.270 176.094 0.007 0.000 1.028 137 V CA -0.473 61.835 62.300 0.013 0.000 0.851 137 V CB 0.881 32.708 31.823 0.006 0.000 1.000 137 V HN 0.682 nan 8.190 nan 0.000 0.456 138 I N 6.344 126.910 120.570 -0.005 0.000 2.269 138 I HA 0.219 4.393 4.170 0.006 0.000 0.293 138 I C 0.123 176.224 176.117 -0.026 0.000 1.106 138 I CA -0.178 61.102 61.300 -0.032 0.000 1.248 138 I CB 0.573 38.515 38.000 -0.096 0.000 1.444 138 I HN 0.425 nan 8.210 nan 0.000 0.497 139 L N 6.835 128.055 121.223 -0.005 0.000 2.536 139 L HA 0.151 4.495 4.340 0.006 0.000 0.282 139 L C 1.104 177.965 176.870 -0.015 0.000 1.174 139 L CA 0.044 54.889 54.840 0.009 0.000 0.989 139 L CB 0.121 42.196 42.059 0.026 0.000 1.311 139 L HN 0.695 nan 8.230 nan 0.000 0.455 140 A N 2.153 124.958 122.820 -0.024 0.000 3.003 140 A HA 0.220 4.543 4.320 0.006 0.000 0.301 140 A C 0.675 178.237 177.584 -0.037 0.000 1.280 140 A CA -0.312 51.694 52.037 -0.052 0.000 0.973 140 A CB -0.100 18.857 19.000 -0.071 0.000 1.110 140 A HN 0.558 nan 8.150 nan 0.000 0.590 141 T N -0.491 114.052 114.554 -0.018 0.000 2.766 141 T HA 0.456 4.810 4.350 0.006 0.000 0.295 141 T C 1.107 175.782 174.700 -0.041 0.000 1.024 141 T CA 0.409 62.502 62.100 -0.012 0.000 1.018 141 T CB 0.557 69.436 68.868 0.018 0.000 1.002 141 T HN 0.635 nan 8.240 nan 0.000 0.532 142 G N 0.539 109.319 108.800 -0.034 0.000 2.744 142 G HA2 0.305 4.269 3.960 0.006 0.000 0.257 142 G HA3 0.305 4.269 3.960 0.006 0.000 0.257 142 G C 0.803 175.676 174.900 -0.045 0.000 1.244 142 G CA 0.161 45.233 45.100 -0.048 0.000 0.916 142 G HN 0.978 nan 8.290 nan 0.000 0.564 143 T N -2.795 111.732 114.554 -0.046 0.000 3.269 143 T HA 0.352 4.706 4.350 0.006 0.000 0.269 143 T C 0.901 175.668 174.700 0.111 0.000 0.993 143 T CA 0.266 62.379 62.100 0.023 0.000 0.909 143 T CB -0.418 68.400 68.868 -0.084 0.000 1.115 143 T HN 0.785 nan 8.240 nan 0.000 0.543 144 T N -1.686 112.906 114.554 0.064 0.000 2.824 144 T HA 0.441 4.795 4.350 0.006 0.000 0.277 144 T C 1.522 176.260 174.700 0.063 0.000 0.975 144 T CA -0.158 61.975 62.100 0.056 0.000 0.966 144 T CB 1.271 70.157 68.868 0.030 0.000 1.054 144 T HN -0.012 nan 8.240 nan 0.000 0.533 145 V N 1.012 120.953 119.914 0.045 0.000 2.332 145 V HA -0.159 3.964 4.120 0.006 0.000 0.248 145 V C 2.442 178.556 176.094 0.034 0.000 1.055 145 V CA 2.456 64.779 62.300 0.038 0.000 1.038 145 V CB -0.972 30.864 31.823 0.022 0.000 0.651 145 V HN 0.944 nan 8.190 nan 0.000 0.450 146 E N 0.182 120.397 120.200 0.024 0.000 2.046 146 E HA -0.081 4.272 4.350 0.006 0.000 0.190 146 E C 2.277 178.892 176.600 0.025 0.000 0.982 146 E CA 1.100 57.509 56.400 0.015 0.000 0.800 146 E CB -0.736 28.965 29.700 0.003 0.000 0.756 146 E HN 0.675 nan 8.360 nan 0.000 0.449 147 G N 1.713 110.530 108.800 0.029 0.000 2.475 147 G HA2 -0.292 3.672 3.960 0.006 0.000 0.220 147 G HA3 -0.292 3.672 3.960 0.006 0.000 0.220 147 G C 1.050 175.984 174.900 0.057 0.000 1.125 147 G CA 1.290 46.410 45.100 0.033 0.000 0.755 147 G HN 0.119 nan 8.290 nan 0.000 0.565 148 D N 0.580 121.027 120.400 0.078 0.000 2.120 148 D HA 0.108 4.751 4.640 0.006 0.000 0.202 148 D C 2.846 179.196 176.300 0.083 0.000 0.972 148 D CA 1.079 55.142 54.000 0.104 0.000 0.837 148 D CB -0.553 40.318 40.800 0.118 0.000 0.989 148 D HN 0.254 nan 8.370 nan 0.000 0.469 149 A N 0.349 123.207 122.820 0.064 0.000 1.892 149 A HA -0.213 4.111 4.320 0.006 0.000 0.218 149 A C 2.307 179.945 177.584 0.090 0.000 1.188 149 A CA 2.389 54.464 52.037 0.063 0.000 0.631 149 A CB -1.090 17.929 19.000 0.033 0.000 0.822 149 A HN 0.253 nan 8.150 nan 0.000 0.447 150 T N 0.332 114.928 114.554 0.071 0.000 2.746 150 T HA -0.019 4.334 4.350 0.006 0.000 0.267 150 T C 2.227 177.015 174.700 0.147 0.000 1.039 150 T CA 1.641 63.799 62.100 0.097 0.000 1.142 150 T CB -0.533 68.368 68.868 0.056 0.000 0.866 150 T HN 0.631 nan 8.240 nan 0.000 0.444 151 A N 1.514 124.397 122.820 0.105 0.000 1.883 151 A HA -0.056 4.268 4.320 0.006 0.000 0.217 151 A C 2.268 179.909 177.584 0.095 0.000 1.186 151 A CA 1.535 53.628 52.037 0.093 0.000 0.624 151 A CB -0.950 18.099 19.000 0.082 0.000 0.822 151 A HN 0.399 nan 8.150 nan 0.000 0.444 152 L N -1.547 119.737 121.223 0.100 0.000 1.989 152 L HA -0.192 4.152 4.340 0.006 0.000 0.211 152 L C 2.328 179.253 176.870 0.091 0.000 1.071 152 L CA 2.658 57.548 54.840 0.083 0.000 0.749 152 L CB -1.042 41.066 42.059 0.081 0.000 0.890 152 L HN 0.531 nan 8.230 nan 0.000 0.431 153 Y N -0.202 120.107 120.300 0.015 0.000 2.053 153 Y HA -0.297 4.257 4.550 0.006 0.000 0.277 153 Y C 2.348 178.254 175.900 0.010 0.000 1.159 153 Y CA 2.271 60.377 58.100 0.011 0.000 1.125 153 Y CB -0.490 37.976 38.460 0.009 0.000 0.969 153 Y HN 0.192 nan 8.280 nan 0.000 0.492 154 L N 0.294 121.580 121.223 0.106 0.000 2.187 154 L HA -0.284 4.060 4.340 0.006 0.000 0.213 154 L C 2.678 179.508 176.870 -0.067 0.000 1.100 154 L CA 1.819 56.663 54.840 0.007 0.000 0.765 154 L CB -0.566 41.550 42.059 0.094 0.000 0.904 154 L HN 0.446 nan 8.230 nan 0.000 0.437 155 Q N 0.156 119.933 119.800 -0.039 0.000 2.083 155 Q HA -0.186 4.158 4.340 0.006 0.000 0.198 155 Q C 2.327 178.280 176.000 -0.079 0.000 0.969 155 Q CA 1.203 56.982 55.803 -0.039 0.000 0.838 155 Q CB 0.136 28.870 28.738 -0.006 0.000 0.900 155 Q HN 0.428 nan 8.270 nan 0.000 0.436 156 R N 0.040 120.468 120.500 -0.120 0.000 2.092 156 R HA -0.055 4.289 4.340 0.006 0.000 0.231 156 R C 2.424 178.616 176.300 -0.180 0.000 1.119 156 R CA 0.967 56.984 56.100 -0.137 0.000 0.970 156 R CB -0.192 30.021 30.300 -0.145 0.000 0.864 156 R HN 0.309 nan 8.270 nan 0.000 0.440 157 L N 0.626 121.680 121.223 -0.282 0.000 2.005 157 L HA -0.158 4.186 4.340 0.006 0.000 0.207 157 L C 2.191 178.977 176.870 -0.140 0.000 1.072 157 L CA 1.349 56.035 54.840 -0.256 0.000 0.744 157 L CB -0.149 41.696 42.059 -0.356 0.000 0.895 157 L HN 0.232 nan 8.230 nan 0.000 0.433 158 L N -0.683 120.472 121.223 -0.114 0.000 2.141 158 L HA -0.226 4.118 4.340 0.006 0.000 0.209 158 L C 2.401 179.239 176.870 -0.053 0.000 1.094 158 L CA 0.926 55.724 54.840 -0.070 0.000 0.763 158 L CB -0.524 41.504 42.059 -0.053 0.000 0.908 158 L HN 0.369 nan 8.230 nan 0.000 0.437 159 E N 0.751 120.918 120.200 -0.054 0.000 2.055 159 E HA -0.260 4.094 4.350 0.006 0.000 0.209 159 E C -0.583 175.997 176.600 -0.033 0.000 1.036 159 E CA 2.314 58.690 56.400 -0.039 0.000 0.849 159 E CB -0.772 28.904 29.700 -0.039 0.000 0.767 159 E HN 0.341 nan 8.360 nan 0.000 0.461 160 P HA -0.169 nan 4.420 nan 0.000 0.221 160 P C 1.197 178.482 177.300 -0.026 0.000 1.145 160 P CA 1.160 64.242 63.100 -0.030 0.000 0.795 160 P CB -0.141 31.538 31.700 -0.035 0.000 0.775 161 L N -1.746 119.460 121.223 -0.028 0.000 2.465 161 L HA 0.078 4.422 4.340 0.006 0.000 0.224 161 L C 2.003 178.863 176.870 -0.017 0.000 1.145 161 L CA 1.090 55.917 54.840 -0.023 0.000 0.834 161 L CB -1.075 40.968 42.059 -0.027 0.000 0.944 161 L HN 0.151 nan 8.230 nan 0.000 0.451 162 G N -0.593 108.197 108.800 -0.016 0.000 2.213 162 G HA2 -0.235 3.729 3.960 0.006 0.000 0.226 162 G HA3 -0.235 3.729 3.960 0.006 0.000 0.226 162 G C 0.404 175.299 174.900 -0.009 0.000 0.992 162 G CA -0.065 45.029 45.100 -0.011 0.000 0.632 162 G HN 0.509 nan 8.290 nan 0.000 0.511 163 A N 0.263 123.077 122.820 -0.010 0.000 2.287 163 A HA 0.901 5.225 4.320 0.006 0.000 0.273 163 A C 0.824 178.405 177.584 -0.005 0.000 1.091 163 A CA 0.939 52.972 52.037 -0.006 0.000 0.817 163 A CB 0.652 19.648 19.000 -0.006 0.000 1.069 163 A HN 2.045 nan 8.150 nan 0.000 0.492 164 A N 0.354 123.173 122.820 -0.000 0.000 2.316 164 A HA 0.664 4.988 4.320 0.006 0.000 0.284 164 A C -0.284 177.302 177.584 0.003 0.000 1.115 164 A CA -0.335 51.703 52.037 0.002 0.000 0.812 164 A CB 0.033 19.036 19.000 0.005 0.000 1.064 164 A HN 0.715 nan 8.150 nan 0.000 0.489 165 I N 1.629 122.201 120.570 0.003 0.000 2.498 165 I HA 0.422 4.596 4.170 0.006 0.000 0.290 165 I C 0.168 176.291 176.117 0.010 0.000 1.032 165 I CA -0.402 60.901 61.300 0.005 0.000 1.073 165 I CB 2.266 40.267 38.000 0.001 0.000 1.251 165 I HN 0.718 nan 8.210 nan 0.000 0.426 166 S N 4.973 120.679 115.700 0.010 0.000 2.677 166 S HA 0.836 5.309 4.470 0.006 0.000 0.304 166 S C -0.667 173.940 174.600 0.011 0.000 1.108 166 S CA -0.941 57.266 58.200 0.012 0.000 0.944 166 S CB 2.623 65.828 63.200 0.008 0.000 1.127 166 S HN 0.659 nan 8.310 nan 0.000 0.511 167 R N 0.686 121.198 120.500 0.020 0.000 2.621 167 R HA 0.590 4.933 4.340 0.006 0.000 0.292 167 R C -0.177 176.117 176.300 -0.011 0.000 0.969 167 R CA -1.021 55.090 56.100 0.019 0.000 0.887 167 R CB 0.750 31.096 30.300 0.075 0.000 1.180 167 R HN 0.872 nan 8.270 nan 0.000 0.450 168 I N 1.554 122.086 120.570 -0.064 0.000 3.003 168 I HA 0.171 4.345 4.170 0.006 0.000 0.294 168 I C 0.264 176.325 176.117 -0.093 0.000 1.237 168 I CA -0.241 61.002 61.300 -0.095 0.000 1.417 168 I CB 0.469 38.383 38.000 -0.143 0.000 1.340 168 I HN 0.664 nan 8.210 nan 0.000 0.594 169 A N 5.286 128.072 122.820 -0.056 0.000 2.451 169 A HA 0.321 4.645 4.320 0.006 0.000 0.266 169 A C -0.476 177.092 177.584 -0.027 0.000 1.119 169 A CA -0.169 51.869 52.037 0.002 0.000 0.786 169 A CB -0.313 18.698 19.000 0.019 0.000 1.061 169 A HN 0.606 nan 8.150 nan 0.000 0.503 170 Y N 1.457 121.759 120.300 0.003 0.000 2.357 170 Y HA 0.441 4.995 4.550 0.006 0.000 0.340 170 Y C 1.306 177.209 175.900 0.005 0.000 1.260 170 Y CA 1.738 59.840 58.100 0.004 0.000 1.425 170 Y CB 1.123 39.586 38.460 0.005 0.000 1.326 170 Y HN 1.076 nan 8.280 nan 0.000 0.580 171 G N -0.369 108.528 108.800 0.162 0.000 2.324 171 G HA2 0.291 4.254 3.960 0.006 0.000 0.293 171 G HA3 0.291 4.254 3.960 0.006 0.000 0.293 171 G C -2.143 172.798 174.900 0.067 0.000 1.297 171 G CA -1.066 44.093 45.100 0.097 0.000 0.853 171 G HN 0.450 nan 8.290 nan 0.000 0.535 172 V N 2.600 122.544 119.914 0.051 0.000 2.555 172 V HA 0.473 4.597 4.120 0.006 0.000 0.286 172 V C -1.025 175.086 176.094 0.029 0.000 1.044 172 V CA -0.704 61.620 62.300 0.041 0.000 1.026 172 V CB 0.832 32.677 31.823 0.037 0.000 0.981 172 V HN 0.730 nan 8.190 nan 0.000 0.480 173 P HA 0.332 nan 4.420 nan 0.000 0.277 173 P C -0.523 176.785 177.300 0.012 0.000 1.240 173 P CA -0.364 62.744 63.100 0.014 0.000 0.798 173 P CB 1.123 32.831 31.700 0.013 0.000 0.979 174 V N 1.018 120.936 119.914 0.007 0.000 2.763 174 V HA 0.284 4.407 4.120 0.006 0.000 0.306 174 V C 1.600 177.695 176.094 0.002 0.000 1.059 174 V CA 1.424 63.727 62.300 0.005 0.000 1.138 174 V CB -0.240 31.585 31.823 0.003 0.000 0.940 174 V HN 1.116 nan 8.190 nan 0.000 0.489 175 G N 2.928 111.728 108.800 -0.000 0.000 2.171 175 G HA2 -0.003 3.961 3.960 0.006 0.000 0.238 175 G HA3 -0.003 3.961 3.960 0.006 0.000 0.238 175 G C 0.238 175.131 174.900 -0.011 0.000 1.039 175 G CA 0.097 45.192 45.100 -0.007 0.000 0.759 175 G HN 1.469 nan 8.290 nan 0.000 0.501 176 G N -1.272 107.529 108.800 0.001 0.000 2.949 176 G HA2 0.986 4.949 3.960 0.006 0.000 0.285 176 G HA3 0.986 4.949 3.960 0.006 0.000 0.285 176 G C -0.330 174.583 174.900 0.023 0.000 1.395 176 G CA 0.432 45.536 45.100 0.007 0.000 0.901 176 G HN 1.724 nan 8.290 nan 0.000 0.519 177 S N -1.020 114.709 115.700 0.049 0.000 2.549 177 S HA 0.406 4.880 4.470 0.006 0.000 0.280 177 S C 0.916 175.574 174.600 0.097 0.000 1.109 177 S CA -0.784 57.457 58.200 0.068 0.000 0.905 177 S CB 1.630 64.876 63.200 0.078 0.000 1.081 177 S HN 0.564 nan 8.310 nan 0.000 0.477 178 L N 0.789 122.055 121.223 0.072 0.000 2.447 178 L HA -0.077 4.267 4.340 0.006 0.000 0.225 178 L C 2.563 179.472 176.870 0.065 0.000 1.148 178 L CA 0.937 55.813 54.840 0.061 0.000 0.808 178 L CB -0.708 41.375 42.059 0.039 0.000 0.928 178 L HN 0.730 nan 8.230 nan 0.000 0.448 179 E N 0.854 121.117 120.200 0.105 0.000 2.001 179 E HA -0.175 4.179 4.350 0.006 0.000 0.195 179 E C 1.138 177.743 176.600 0.009 0.000 1.002 179 E CA 1.546 57.985 56.400 0.064 0.000 0.819 179 E CB -0.210 29.591 29.700 0.170 0.000 0.769 179 E HN 0.459 nan 8.360 nan 0.000 0.454 180 Y N 0.640 120.944 120.300 0.006 0.000 2.706 180 Y HA 0.152 4.706 4.550 0.007 0.000 0.362 180 Y C -0.023 175.882 175.900 0.008 0.000 1.107 180 Y CA 0.323 58.427 58.100 0.006 0.000 1.477 180 Y CB -0.134 38.329 38.460 0.005 0.000 1.326 180 Y HN -0.237 nan 8.280 nan 0.000 0.499 181 T N 0.286 114.902 114.554 0.103 0.000 2.879 181 T HA 0.220 4.573 4.350 0.006 0.000 0.290 181 T C -0.623 174.097 174.700 0.035 0.000 0.993 181 T CA -1.172 60.971 62.100 0.071 0.000 0.975 181 T CB 0.958 69.866 68.868 0.067 0.000 0.981 181 T HN 0.288 nan 8.240 nan 0.000 0.439 182 D N 1.815 122.233 120.400 0.031 0.000 2.400 182 D HA 0.114 4.758 4.640 0.006 0.000 0.238 182 D C 0.992 177.300 176.300 0.014 0.000 1.157 182 D CA -0.251 53.758 54.000 0.015 0.000 0.889 182 D CB 0.954 41.765 40.800 0.019 0.000 1.199 182 D HN 0.315 nan 8.370 nan 0.000 0.436 183 E N 1.284 121.485 120.200 0.003 0.000 2.023 183 E HA -0.183 4.171 4.350 0.006 0.000 0.196 183 E C 2.139 178.739 176.600 0.000 0.000 1.003 183 E CA 1.624 58.023 56.400 -0.001 0.000 0.809 183 E CB -0.816 28.880 29.700 -0.008 0.000 0.755 183 E HN 0.453 nan 8.360 nan 0.000 0.449 184 V N 1.149 121.061 119.914 -0.002 0.000 2.233 184 V HA -0.394 3.730 4.120 0.006 0.000 0.252 184 V C 2.200 178.291 176.094 -0.005 0.000 1.063 184 V CA 2.568 64.862 62.300 -0.011 0.000 1.032 184 V CB -1.594 30.225 31.823 -0.006 0.000 0.645 184 V HN 0.313 nan 8.190 nan 0.000 0.446 185 T N 0.732 115.301 114.554 0.025 0.000 2.580 185 T HA -0.212 4.142 4.350 0.006 0.000 0.265 185 T C 1.918 176.642 174.700 0.039 0.000 1.063 185 T CA 2.145 64.278 62.100 0.055 0.000 1.170 185 T CB -0.547 68.364 68.868 0.072 0.000 0.863 185 T HN 0.327 nan 8.240 nan 0.000 0.418 186 L N 0.762 122.003 121.223 0.030 0.000 2.151 186 L HA -0.185 4.159 4.340 0.006 0.000 0.215 186 L C 2.913 179.791 176.870 0.013 0.000 1.084 186 L CA 1.476 56.330 54.840 0.024 0.000 0.764 186 L CB -1.174 40.895 42.059 0.018 0.000 0.891 186 L HN 0.434 nan 8.230 nan 0.000 0.435 187 G N -0.162 108.638 108.800 0.000 0.000 2.453 187 G HA2 -0.245 3.719 3.960 0.006 0.000 0.215 187 G HA3 -0.245 3.719 3.960 0.006 0.000 0.215 187 G C 1.704 176.594 174.900 -0.016 0.000 1.201 187 G CA 0.608 45.700 45.100 -0.013 0.000 0.784 187 G HN 0.316 nan 8.290 nan 0.000 0.545 188 R N 0.540 121.024 120.500 -0.027 0.000 2.092 188 R HA 0.107 4.451 4.340 0.006 0.000 0.231 188 R C 2.967 179.282 176.300 0.026 0.000 1.119 188 R CA 0.931 57.015 56.100 -0.028 0.000 0.970 188 R CB -0.365 29.881 30.300 -0.091 0.000 0.864 188 R HN 0.344 nan 8.270 nan 0.000 0.440 189 A N 1.255 124.102 122.820 0.043 0.000 2.019 189 A HA -0.134 4.190 4.320 0.006 0.000 0.219 189 A C 2.070 179.674 177.584 0.033 0.000 1.164 189 A CA 1.022 53.089 52.037 0.051 0.000 0.644 189 A CB -0.344 18.687 19.000 0.051 0.000 0.805 189 A HN 0.323 nan 8.150 nan 0.000 0.449 190 L N -1.177 120.059 121.223 0.021 0.000 2.202 190 L HA -0.043 4.300 4.340 0.006 0.000 0.205 190 L C 2.417 179.294 176.870 0.012 0.000 1.083 190 L CA 1.646 56.495 54.840 0.015 0.000 0.790 190 L CB -0.211 41.853 42.059 0.009 0.000 0.942 190 L HN 0.374 nan 8.230 nan 0.000 0.452 191 T N -0.758 113.801 114.554 0.008 0.000 2.821 191 T HA -0.065 4.288 4.350 0.006 0.000 0.267 191 T C 1.386 176.094 174.700 0.013 0.000 1.046 191 T CA 1.136 63.238 62.100 0.004 0.000 1.139 191 T CB -0.442 68.421 68.868 -0.008 0.000 0.871 191 T HN 0.518 nan 8.240 nan 0.000 0.454 192 G N 2.515 111.330 108.800 0.025 0.000 3.383 192 G HA2 0.129 4.093 3.960 0.006 0.000 0.251 192 G HA3 0.129 4.093 3.960 0.006 0.000 0.251 192 G C 0.384 175.302 174.900 0.031 0.000 1.203 192 G CA -0.762 44.359 45.100 0.034 0.000 0.852 192 G HN 0.573 nan 8.290 nan 0.000 0.531 193 R N -0.047 120.467 120.500 0.024 0.000 2.638 193 R HA 0.171 4.515 4.340 0.006 0.000 0.268 193 R C -0.669 175.642 176.300 0.019 0.000 1.006 193 R CA 0.154 56.267 56.100 0.021 0.000 1.088 193 R CB 0.364 30.674 30.300 0.016 0.000 0.950 193 R HN 0.188 nan 8.270 nan 0.000 0.419 194 Q N 1.776 121.587 119.800 0.018 0.000 2.271 194 Q HA 0.191 4.535 4.340 0.006 0.000 0.258 194 Q C -0.625 175.383 176.000 0.013 0.000 0.936 194 Q CA -0.652 55.160 55.803 0.016 0.000 0.909 194 Q CB 2.157 30.905 28.738 0.017 0.000 1.253 194 Q HN 0.585 nan 8.270 nan 0.000 0.440 195 T N 1.408 115.969 114.554 0.012 0.000 2.870 195 T HA 0.095 4.449 4.350 0.006 0.000 0.300 195 T C 1.046 175.751 174.700 0.010 0.000 0.989 195 T CA -0.233 61.873 62.100 0.010 0.000 1.139 195 T CB 0.607 69.480 68.868 0.009 0.000 0.920 195 T HN 0.563 nan 8.240 nan 0.000 0.537 196 V N 0.144 120.063 119.914 0.009 0.000 3.483 196 V HA 0.482 4.606 4.120 0.006 0.000 0.301 196 V C 0.303 176.402 176.094 0.007 0.000 1.389 196 V CA -0.129 62.176 62.300 0.008 0.000 1.101 196 V CB -0.688 31.140 31.823 0.009 0.000 0.971 196 V HN 0.892 nan 8.190 nan 0.000 0.434 197 S N -1.127 114.577 115.700 0.007 0.000 2.596 197 S HA 0.377 4.851 4.470 0.006 0.000 0.305 197 S C -0.737 173.866 174.600 0.005 0.000 1.086 197 S CA -0.906 57.298 58.200 0.006 0.000 0.909 197 S CB 1.340 64.543 63.200 0.005 0.000 1.106 197 S HN 0.162 nan 8.310 nan 0.000 0.450 198 K N 2.034 122.437 120.400 0.005 0.000 2.274 198 K HA 0.251 4.575 4.320 0.006 0.000 0.255 198 K C -1.473 175.129 176.600 0.004 0.000 1.005 198 K CA -0.605 55.685 56.287 0.004 0.000 0.864 198 K CB -0.254 32.248 32.500 0.004 0.000 1.013 198 K HN 0.677 nan 8.250 nan 0.000 0.519 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.102 63.100 0.003 0.000 0.800 199 P CB 0.000 31.702 31.700 0.003 0.000 0.726