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 2xzm_1_G DATA FIRST_RESID 9 DATA SEQUENCE TQPKLFGKWN YDEVKIQDPC FQNYIACTTT KSQVFVPHTA GRYQVKKFRK DATA SEQUENCE TQCPIVERLI GTLMFHGRNA GKKALCIKVV KNAFEIIHLV TGRNPLEVFV DATA SEQUENCE GAVQNAGPRE DSTRIGTAGV VRKQAVDVAP MRRVNLAIYF IIKGCRESAF DATA SEQUENCE KSMRSIAETL ADEIINAEKN NTQSSWAIRK KDEIEKVAKG NR 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.704 174.700 0.007 0.000 1.109 9 T CA 0.000 62.105 62.100 0.008 0.000 1.349 9 T CB 0.000 68.875 68.868 0.011 0.000 0.612 10 Q N 2.798 122.604 119.800 0.011 0.000 2.281 10 Q HA 0.382 4.722 4.340 0.000 0.000 0.267 10 Q C -2.071 173.938 176.000 0.016 0.000 1.053 10 Q CA -1.301 54.505 55.803 0.006 0.000 0.905 10 Q CB 0.395 29.144 28.738 0.019 0.000 1.195 10 Q HN 0.527 nan 8.270 nan 0.000 0.398 11 P HA 0.102 nan 4.420 nan 0.000 0.273 11 P C -0.965 176.353 177.300 0.030 0.000 1.428 11 P CA -0.083 63.040 63.100 0.038 0.000 0.995 11 P CB 0.357 32.066 31.700 0.014 0.000 1.286 12 K N 1.962 122.418 120.400 0.093 0.000 2.276 12 K HA 0.153 4.473 4.320 0.000 0.000 0.259 12 K C 0.440 177.085 176.600 0.074 0.000 1.001 12 K CA -0.711 55.643 56.287 0.111 0.000 0.927 12 K CB 0.295 32.818 32.500 0.037 0.000 0.969 12 K HN 0.304 nan 8.250 nan 0.000 0.490 13 L N 3.143 124.477 121.223 0.185 0.000 2.380 13 L HA 0.072 4.412 4.340 0.000 0.000 0.273 13 L C -0.163 176.615 176.870 -0.154 0.000 1.138 13 L CA 0.442 55.286 54.840 0.007 0.000 0.832 13 L CB -0.435 41.536 42.059 -0.146 0.000 1.124 13 L HN 0.660 nan 8.230 nan 0.000 0.454 14 F N 3.980 123.653 119.950 -0.462 0.000 3.059 14 F HA -0.217 4.310 4.527 0.000 0.000 0.290 14 F C 1.615 176.919 175.800 -0.827 0.000 0.786 14 F CA 1.352 59.011 58.000 -0.569 0.000 1.060 14 F CB -2.146 36.851 39.000 -0.005 0.000 1.327 14 F HN 0.887 nan 8.300 nan 0.000 0.409 15 G N -0.151 108.125 108.800 -0.874 0.000 2.199 15 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 15 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 15 G C 0.513 175.288 174.900 -0.207 0.000 0.982 15 G CA 0.425 45.341 45.100 -0.307 0.000 0.632 15 G HN 0.893 nan 8.290 nan 0.000 0.529 16 K N -1.994 118.173 120.400 -0.389 0.000 3.262 16 K HA 0.519 4.839 4.320 0.000 0.000 0.166 16 K C -1.160 174.897 176.600 -0.904 0.000 1.091 16 K CA -1.037 54.894 56.287 -0.593 0.000 0.798 16 K CB 0.593 32.638 32.500 -0.757 0.000 0.953 16 K HN 0.231 nan 8.250 nan 0.000 0.588 17 W N 2.085 123.320 121.300 -0.109 0.000 2.605 17 W HA 0.180 4.840 4.660 0.000 0.000 0.290 17 W C -0.911 175.574 176.519 -0.057 0.000 1.069 17 W CA -1.140 56.118 57.345 -0.144 0.000 1.066 17 W CB 0.515 29.795 29.460 -0.299 0.000 0.859 17 W HN 0.325 nan 8.180 nan 0.000 0.280 18 N N 1.872 120.683 118.700 0.186 0.000 2.412 18 N HA -0.079 4.661 4.740 0.000 0.000 0.258 18 N C 0.670 176.305 175.510 0.209 0.000 1.236 18 N CA 0.897 54.058 53.050 0.186 0.000 0.882 18 N CB 0.792 39.350 38.487 0.118 0.000 1.066 18 N HN 0.253 nan 8.380 nan 0.000 0.465 19 Y N 1.430 121.738 120.300 0.014 0.000 2.286 19 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 19 Y C 1.590 177.496 175.900 0.010 0.000 1.124 19 Y CA 0.789 58.889 58.100 0.001 0.000 1.178 19 Y CB 0.096 38.556 38.460 -0.000 0.000 1.010 19 Y HN 0.564 nan 8.280 nan 0.000 0.536 20 D N 0.073 120.584 120.400 0.184 0.000 2.392 20 D HA -0.126 4.514 4.640 0.000 0.000 0.228 20 D C 1.283 177.627 176.300 0.074 0.000 1.003 20 D CA 0.574 54.638 54.000 0.107 0.000 0.917 20 D CB 0.006 40.856 40.800 0.083 0.000 0.890 20 D HN 0.413 nan 8.370 nan 0.000 0.532 21 E N 0.159 120.402 120.200 0.071 0.000 2.511 21 E HA -0.007 4.343 4.350 0.000 0.000 0.196 21 E C -0.050 176.565 176.600 0.025 0.000 1.066 21 E CA 0.162 56.592 56.400 0.050 0.000 0.871 21 E CB 0.434 30.169 29.700 0.058 0.000 0.863 21 E HN -0.041 nan 8.360 nan 0.000 0.520 22 V N 0.151 120.077 119.914 0.020 0.000 3.102 22 V HA 0.513 4.633 4.120 0.000 0.000 0.312 22 V C -0.754 175.350 176.094 0.015 0.000 1.135 22 V CA -1.128 61.173 62.300 0.002 0.000 1.022 22 V CB 2.228 34.035 31.823 -0.026 0.000 1.056 22 V HN 0.131 nan 8.190 nan 0.000 0.436 23 K N 1.003 121.405 120.400 0.004 0.000 2.546 23 K HA 0.687 5.007 4.320 0.000 0.000 0.264 23 K C -1.695 174.903 176.600 -0.003 0.000 0.937 23 K CA -0.860 55.434 56.287 0.012 0.000 0.833 23 K CB 2.326 34.835 32.500 0.014 0.000 1.378 23 K HN 0.529 nan 8.250 nan 0.000 0.432 24 I N 2.700 123.277 120.570 0.011 0.000 2.287 24 I HA 0.111 4.281 4.170 0.000 0.000 0.290 24 I C 0.971 177.090 176.117 0.004 0.000 1.069 24 I CA -0.626 60.674 61.300 0.001 0.000 1.237 24 I CB 0.946 38.975 38.000 0.048 0.000 1.418 24 I HN 0.664 nan 8.210 nan 0.000 0.481 25 Q N 2.736 122.522 119.800 -0.023 0.000 2.046 25 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 25 Q C 0.900 176.898 176.000 -0.004 0.000 0.975 25 Q CA 1.107 56.901 55.803 -0.015 0.000 0.836 25 Q CB 0.052 28.771 28.738 -0.031 0.000 0.896 25 Q HN 0.708 nan 8.270 nan 0.000 0.428 26 D N 0.602 120.992 120.400 -0.017 0.000 2.382 26 D HA -0.025 4.615 4.640 0.000 0.000 0.245 26 D C -1.677 174.669 176.300 0.076 0.000 1.120 26 D CA -1.494 52.518 54.000 0.019 0.000 0.890 26 D CB 1.410 42.209 40.800 -0.002 0.000 1.201 26 D HN -0.032 nan 8.370 nan 0.000 0.433 27 P HA -0.060 nan 4.420 nan 0.000 0.224 27 P C 1.810 179.176 177.300 0.110 0.000 1.157 27 P CA 0.114 63.265 63.100 0.084 0.000 0.799 27 P CB 0.040 31.773 31.700 0.054 0.000 0.809 28 C N 0.014 119.388 119.300 0.124 0.000 2.359 28 C HA -0.194 4.266 4.460 0.000 0.000 0.279 28 C C 2.490 177.510 174.990 0.051 0.000 1.191 28 C CA 1.135 60.190 59.018 0.062 0.000 1.764 28 C CB -2.095 25.729 27.740 0.140 0.000 2.026 28 C HN 0.104 nan 8.230 nan 0.000 0.442 29 F N 0.919 120.848 119.950 -0.034 0.000 2.546 29 F HA -0.045 4.482 4.527 0.000 0.000 0.298 29 F C 2.393 178.259 175.800 0.110 0.000 1.120 29 F CA 1.304 59.321 58.000 0.028 0.000 1.456 29 F CB -1.050 37.946 39.000 -0.007 0.000 1.088 29 F HN 0.448 nan 8.300 nan 0.000 0.572 30 Q N 0.443 120.399 119.800 0.260 0.000 2.156 30 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 30 Q C 1.509 177.618 176.000 0.182 0.000 0.995 30 Q CA 1.954 57.869 55.803 0.187 0.000 0.877 30 Q CB -0.117 28.702 28.738 0.134 0.000 0.920 30 Q HN 0.477 nan 8.270 nan 0.000 0.416 31 N N -1.486 117.356 118.700 0.237 0.000 2.282 31 N HA -0.029 4.711 4.740 0.000 0.000 0.185 31 N C -0.128 175.435 175.510 0.087 0.000 1.099 31 N CA 0.342 53.480 53.050 0.147 0.000 0.878 31 N CB 0.480 39.029 38.487 0.103 0.000 0.993 31 N HN 0.244 nan 8.380 nan 0.000 0.481 32 Y N 0.854 121.178 120.300 0.040 0.000 2.811 32 Y HA 0.437 4.987 4.550 0.000 0.000 0.330 32 Y C 0.050 175.967 175.900 0.029 0.000 1.081 32 Y CA -0.409 57.691 58.100 0.001 0.000 1.408 32 Y CB 0.021 38.408 38.460 -0.123 0.000 1.235 32 Y HN -0.090 nan 8.280 nan 0.000 0.529 33 I N -2.094 118.577 120.570 0.169 0.000 3.229 33 I HA 0.542 4.712 4.170 0.000 0.000 0.313 33 I C 0.379 176.564 176.117 0.113 0.000 1.317 33 I CA -0.581 60.807 61.300 0.146 0.000 0.940 33 I CB 1.594 39.704 38.000 0.184 0.000 1.315 33 I HN -0.118 nan 8.210 nan 0.000 0.484 34 A N 0.627 123.513 122.820 0.111 0.000 2.127 34 A HA 0.082 4.402 4.320 0.000 0.000 0.204 34 A C 1.975 179.647 177.584 0.145 0.000 1.243 34 A CA 0.871 52.980 52.037 0.121 0.000 0.887 34 A CB -0.885 18.190 19.000 0.125 0.000 0.933 34 A HN 0.847 nan 8.150 nan 0.000 0.479 35 C N 0.636 120.013 119.300 0.128 0.000 2.369 35 C HA -0.230 4.230 4.460 0.000 0.000 0.273 35 C C 2.848 177.946 174.990 0.179 0.000 1.172 35 C CA 2.516 61.622 59.018 0.147 0.000 1.791 35 C CB -1.465 26.308 27.740 0.055 0.000 2.086 35 C HN 0.639 nan 8.230 nan 0.000 0.459 36 T N -0.344 114.284 114.554 0.124 0.000 2.849 36 T HA -0.087 4.264 4.350 0.000 0.000 0.270 36 T C 0.955 175.709 174.700 0.090 0.000 1.066 36 T CA 1.480 63.641 62.100 0.101 0.000 1.130 36 T CB -0.512 68.406 68.868 0.085 0.000 0.864 36 T HN 0.687 nan 8.240 nan 0.000 0.481 37 T N 1.811 116.421 114.554 0.093 0.000 2.899 37 T HA 0.221 4.571 4.350 0.000 0.000 0.284 37 T C 1.481 176.203 174.700 0.038 0.000 1.004 37 T CA -0.387 61.751 62.100 0.063 0.000 1.043 37 T CB 1.413 70.319 68.868 0.064 0.000 1.013 37 T HN 0.104 nan 8.240 nan 0.000 0.518 38 T N 1.888 116.452 114.554 0.017 0.000 2.857 38 T HA -0.054 4.296 4.350 0.000 0.000 0.266 38 T C 1.877 176.563 174.700 -0.024 0.000 1.048 38 T CA 0.982 63.075 62.100 -0.011 0.000 1.139 38 T CB -0.026 68.840 68.868 -0.005 0.000 0.874 38 T HN 0.504 nan 8.240 nan 0.000 0.455 39 K N 1.261 121.663 120.400 0.002 0.000 2.217 39 K HA 0.065 4.385 4.320 0.000 0.000 0.202 39 K C 2.621 179.233 176.600 0.021 0.000 1.051 39 K CA 0.901 57.194 56.287 0.010 0.000 0.952 39 K CB -0.172 32.343 32.500 0.025 0.000 0.736 39 K HN 0.187 nan 8.250 nan 0.000 0.453 40 S N 1.452 117.174 115.700 0.037 0.000 2.406 40 S HA -0.086 4.384 4.470 0.000 0.000 0.228 40 S C 0.775 175.371 174.600 -0.007 0.000 1.020 40 S CA 0.548 58.800 58.200 0.088 0.000 0.965 40 S CB -0.036 63.256 63.200 0.153 0.000 0.798 40 S HN 0.200 nan 8.310 nan 0.000 0.488 41 Q N 2.677 122.315 119.800 -0.270 0.000 2.546 41 Q HA 0.113 4.453 4.340 0.000 0.000 0.237 41 Q C -0.479 175.201 176.000 -0.533 0.000 1.333 41 Q CA 0.153 55.408 55.803 -0.913 0.000 0.877 41 Q CB -0.657 27.711 28.738 -0.617 0.000 1.629 41 Q HN 0.287 nan 8.270 nan 0.000 0.549 42 V N 1.554 121.283 119.914 -0.308 0.000 2.732 42 V HA 0.231 4.351 4.120 0.000 0.000 0.310 42 V C 0.782 176.956 176.094 0.133 0.000 1.053 42 V CA -0.752 61.556 62.300 0.014 0.000 0.957 42 V CB 1.234 33.138 31.823 0.135 0.000 1.018 42 V HN 0.572 nan 8.190 nan 0.000 0.452 43 F N 2.605 122.594 119.950 0.065 0.000 2.149 43 F HA 0.131 4.658 4.527 0.000 0.000 0.294 43 F C 0.771 176.701 175.800 0.216 0.000 1.095 43 F CA 1.103 59.181 58.000 0.130 0.000 1.276 43 F CB 0.512 39.575 39.000 0.104 0.000 1.023 43 F HN 0.285 nan 8.300 nan 0.000 0.480 44 V N 1.523 121.722 119.914 0.475 0.000 2.581 44 V HA 0.296 4.417 4.120 0.000 0.000 0.303 44 V C -1.738 174.548 176.094 0.320 0.000 1.041 44 V CA -1.467 61.096 62.300 0.439 0.000 0.907 44 V CB 1.134 33.215 31.823 0.429 0.000 0.994 44 V HN 0.033 nan 8.190 nan 0.000 0.442 45 P HA -0.007 nan 4.420 nan 0.000 0.253 45 P C 0.091 177.536 177.300 0.241 0.000 1.281 45 P CA 0.490 63.730 63.100 0.234 0.000 0.792 45 P CB 0.045 31.883 31.700 0.230 0.000 1.193 46 H N 0.502 119.687 119.070 0.191 0.000 2.541 46 H HA 0.330 4.886 4.556 0.000 0.000 0.316 46 H C -0.070 175.354 175.328 0.160 0.000 1.043 46 H CA 0.162 56.309 56.048 0.164 0.000 1.232 46 H CB 1.102 30.953 29.762 0.149 0.000 1.406 46 H HN -0.193 nan 8.280 nan 0.000 0.469 47 T N 2.859 117.393 114.554 -0.033 0.000 2.986 47 T HA 0.154 4.504 4.350 0.000 0.000 0.264 47 T C 1.118 175.823 174.700 0.008 0.000 0.964 47 T CA 0.351 62.502 62.100 0.084 0.000 0.895 47 T CB 0.291 69.261 68.868 0.170 0.000 1.163 47 T HN 0.714 nan 8.240 nan 0.000 0.517 48 A N 1.448 124.163 122.820 -0.175 0.000 2.744 48 A HA -0.054 4.266 4.320 0.000 0.000 0.300 48 A C 1.163 178.742 177.584 -0.009 0.000 1.512 48 A CA 0.864 52.857 52.037 -0.073 0.000 0.851 48 A CB -2.180 16.851 19.000 0.052 0.000 0.987 48 A HN 0.760 nan 8.150 nan 0.000 0.507 49 G N -1.384 107.422 108.800 0.010 0.000 2.680 49 G HA2 0.265 4.225 3.960 0.000 0.000 0.274 49 G HA3 0.265 4.225 3.960 0.000 0.000 0.274 49 G C 0.552 175.312 174.900 -0.233 0.000 1.292 49 G CA 0.195 45.133 45.100 -0.270 0.000 1.007 49 G HN 0.811 nan 8.290 nan 0.000 0.578 50 R N -0.646 119.608 120.500 -0.411 0.000 2.700 50 R HA 0.260 4.600 4.340 0.000 0.000 0.399 50 R C -0.376 175.842 176.300 -0.137 0.000 1.115 50 R CA -0.435 55.557 56.100 -0.180 0.000 1.058 50 R CB -0.131 30.088 30.300 -0.135 0.000 1.389 50 R HN 0.532 nan 8.270 nan 0.000 0.582 51 Y N 0.099 120.397 120.300 -0.003 0.000 2.142 51 Y HA -0.067 4.483 4.550 0.000 0.000 0.367 51 Y C 1.340 177.235 175.900 -0.008 0.000 1.278 51 Y CA 0.003 58.100 58.100 -0.006 0.000 1.724 51 Y CB 0.170 38.624 38.460 -0.010 0.000 1.476 51 Y HN 0.175 nan 8.280 nan 0.000 0.685 52 Q N -1.696 118.205 119.800 0.168 0.000 2.481 52 Q HA -0.194 4.146 4.340 0.000 0.000 0.258 52 Q C -0.348 175.684 176.000 0.053 0.000 0.961 52 Q CA 1.014 56.863 55.803 0.077 0.000 1.121 52 Q CB -1.543 27.238 28.738 0.072 0.000 1.503 52 Q HN 0.601 nan 8.270 nan 0.000 0.544 53 V N -0.954 118.990 119.914 0.051 0.000 2.602 53 V HA 0.121 4.241 4.120 0.000 0.000 0.235 53 V C 1.474 177.588 176.094 0.032 0.000 1.087 53 V CA 1.298 63.616 62.300 0.031 0.000 1.117 53 V CB -0.109 31.723 31.823 0.015 0.000 0.820 53 V HN 0.376 nan 8.190 nan 0.000 0.490 54 K N 1.765 122.190 120.400 0.041 0.000 2.525 54 K HA 0.089 4.409 4.320 0.000 0.000 0.262 54 K C 0.276 176.918 176.600 0.071 0.000 1.049 54 K CA -0.307 56.010 56.287 0.050 0.000 0.961 54 K CB 0.284 32.816 32.500 0.055 0.000 1.258 54 K HN 0.360 nan 8.250 nan 0.000 0.501 55 K N 0.809 121.273 120.400 0.107 0.000 3.016 55 K HA 0.231 4.551 4.320 0.000 0.000 0.226 55 K C -0.675 176.112 176.600 0.312 0.000 1.245 55 K CA -0.244 56.129 56.287 0.143 0.000 1.174 55 K CB -0.008 32.575 32.500 0.139 0.000 1.572 55 K HN 0.494 nan 8.250 nan 0.000 0.462 56 F N -0.661 119.277 119.950 -0.020 0.000 3.531 56 F HA 0.045 4.572 4.527 0.000 0.000 0.352 56 F C 1.184 176.964 175.800 -0.034 0.000 1.126 56 F CA -0.342 57.632 58.000 -0.044 0.000 0.648 56 F CB 0.134 39.094 39.000 -0.068 0.000 1.997 56 F HN 0.083 nan 8.300 nan 0.000 0.421 57 R N 1.154 121.729 120.500 0.124 0.000 2.083 57 R HA -0.092 4.248 4.340 0.000 0.000 0.237 57 R C 1.811 178.194 176.300 0.138 0.000 1.137 57 R CA 1.681 57.854 56.100 0.122 0.000 0.951 57 R CB -0.388 29.977 30.300 0.109 0.000 0.851 57 R HN 0.353 nan 8.270 nan 0.000 0.434 58 K N -0.256 120.185 120.400 0.068 0.000 2.248 58 K HA -0.237 4.083 4.320 0.000 0.000 0.208 58 K C 1.952 178.539 176.600 -0.021 0.000 1.044 58 K CA 2.310 58.595 56.287 -0.004 0.000 0.933 58 K CB -0.342 32.093 32.500 -0.108 0.000 0.723 58 K HN 0.287 nan 8.250 nan 0.000 0.475 59 T N 1.810 116.355 114.554 -0.015 0.000 2.544 59 T HA -0.200 4.150 4.350 0.000 0.000 0.264 59 T C 1.396 176.123 174.700 0.045 0.000 1.096 59 T CA 1.493 63.581 62.100 -0.020 0.000 1.181 59 T CB -0.327 68.528 68.868 -0.022 0.000 0.864 59 T HN 0.297 nan 8.240 nan 0.000 0.415 60 Q N 0.406 120.276 119.800 0.116 0.000 2.656 60 Q HA 0.015 4.355 4.340 0.000 0.000 0.221 60 Q C 0.825 176.997 176.000 0.287 0.000 0.974 60 Q CA 0.152 56.061 55.803 0.176 0.000 0.959 60 Q CB -1.716 27.124 28.738 0.170 0.000 0.989 60 Q HN 0.517 nan 8.270 nan 0.000 0.579 61 C N 3.648 123.018 119.300 0.117 0.000 2.325 61 C HA 0.302 4.762 4.460 0.000 0.000 0.347 61 C C -2.024 172.949 174.990 -0.028 0.000 1.263 61 C CA -2.108 56.821 59.018 -0.148 0.000 1.806 61 C CB 0.311 27.610 27.740 -0.735 0.000 2.405 61 C HN 0.209 nan 8.230 nan 0.000 0.537 62 P HA -0.003 nan 4.420 nan 0.000 0.254 62 P C 1.242 178.585 177.300 0.073 0.000 1.186 62 P CA 0.823 63.988 63.100 0.108 0.000 0.868 62 P CB -0.089 31.704 31.700 0.154 0.000 0.856 63 I N 2.816 123.448 120.570 0.104 0.000 2.317 63 I HA -0.395 3.775 4.170 0.000 0.000 0.244 63 I C 2.138 178.378 176.117 0.205 0.000 0.986 63 I CA 1.754 63.157 61.300 0.171 0.000 1.286 63 I CB -1.132 37.017 38.000 0.247 0.000 0.983 63 I HN 0.131 nan 8.210 nan 0.000 0.422 64 V N 0.282 120.270 119.914 0.123 0.000 2.548 64 V HA -0.228 3.892 4.120 0.000 0.000 0.249 64 V C 2.496 178.597 176.094 0.011 0.000 1.055 64 V CA 2.047 64.350 62.300 0.005 0.000 1.065 64 V CB -0.650 31.146 31.823 -0.045 0.000 0.681 64 V HN 0.478 nan 8.190 nan 0.000 0.462 65 E N 0.725 120.936 120.200 0.019 0.000 2.085 65 E HA -0.237 4.113 4.350 0.000 0.000 0.194 65 E C 2.371 178.947 176.600 -0.040 0.000 0.994 65 E CA 1.419 57.816 56.400 -0.005 0.000 0.801 65 E CB -0.143 29.526 29.700 -0.052 0.000 0.743 65 E HN 0.345 nan 8.360 nan 0.000 0.453 66 R N -0.094 120.375 120.500 -0.053 0.000 2.081 66 R HA -0.121 4.219 4.340 0.000 0.000 0.235 66 R C 2.410 178.715 176.300 0.010 0.000 1.131 66 R CA 1.152 57.224 56.100 -0.047 0.000 0.960 66 R CB -0.859 29.428 30.300 -0.022 0.000 0.856 66 R HN 0.309 nan 8.270 nan 0.000 0.436 67 L N 1.193 122.441 121.223 0.041 0.000 2.027 67 L HA -0.086 4.254 4.340 0.000 0.000 0.206 67 L C 2.167 179.040 176.870 0.006 0.000 1.074 67 L CA 1.528 56.381 54.840 0.023 0.000 0.745 67 L CB -0.416 41.550 42.059 -0.156 0.000 0.898 67 L HN 0.056 nan 8.230 nan 0.000 0.433 68 I N -0.748 119.828 120.570 0.010 0.000 2.179 68 I HA -0.227 3.943 4.170 0.000 0.000 0.242 68 I C 2.512 178.671 176.117 0.070 0.000 1.088 68 I CA 1.280 62.608 61.300 0.047 0.000 1.357 68 I CB -1.404 36.644 38.000 0.080 0.000 1.051 68 I HN 0.410 nan 8.210 nan 0.000 0.409 69 G N 0.942 109.774 108.800 0.054 0.000 2.514 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 69 G C 1.596 176.580 174.900 0.140 0.000 1.198 69 G CA 1.620 46.772 45.100 0.087 0.000 0.780 69 G HN 0.331 nan 8.290 nan 0.000 0.565 70 T N 1.076 115.652 114.554 0.037 0.000 2.897 70 T HA -0.121 4.229 4.350 0.000 0.000 0.271 70 T C 2.102 176.864 174.700 0.104 0.000 1.084 70 T CA 1.138 63.218 62.100 -0.033 0.000 1.123 70 T CB -0.110 68.723 68.868 -0.059 0.000 0.865 70 T HN 0.148 nan 8.240 nan 0.000 0.496 71 L N 1.522 122.821 121.223 0.128 0.000 2.179 71 L HA 0.293 4.633 4.340 0.000 0.000 0.208 71 L C 1.715 178.688 176.870 0.171 0.000 1.096 71 L CA 1.323 56.246 54.840 0.137 0.000 0.779 71 L CB -0.661 41.447 42.059 0.081 0.000 0.922 71 L HN 0.393 nan 8.230 nan 0.000 0.443 72 M N -3.065 116.644 119.600 0.181 0.000 2.866 72 M HA 0.150 4.630 4.480 0.000 0.000 0.231 72 M C 0.252 176.618 176.300 0.110 0.000 1.302 72 M CA 0.401 55.778 55.300 0.128 0.000 1.083 72 M CB -0.538 32.114 32.600 0.087 0.000 1.499 72 M HN 0.024 nan 8.290 nan 0.000 0.451 73 F N 0.018 119.982 119.950 0.023 0.000 2.765 73 F HA 0.266 4.793 4.527 0.000 0.000 0.302 73 F C 0.792 176.570 175.800 -0.036 0.000 1.111 73 F CA -0.037 57.950 58.000 -0.022 0.000 1.359 73 F CB 0.113 39.065 39.000 -0.079 0.000 1.097 73 F HN 0.362 nan 8.300 nan 0.000 0.577 74 H N -0.076 119.035 119.070 0.069 0.000 2.604 74 H HA 0.284 4.840 4.556 0.000 0.000 0.306 74 H C 1.201 176.514 175.328 -0.026 0.000 1.075 74 H CA 0.205 56.285 56.048 0.053 0.000 1.357 74 H CB 0.790 30.618 29.762 0.109 0.000 1.426 74 H HN 0.363 nan 8.280 nan 0.000 0.470 75 G N 5.161 114.053 108.800 0.153 0.000 3.754 75 G HA2 -0.394 3.566 3.960 0.000 0.000 0.594 75 G HA3 -0.394 3.566 3.960 0.000 0.000 0.594 75 G C 1.585 176.499 174.900 0.024 0.000 0.877 75 G CA 0.959 46.092 45.100 0.054 0.000 0.725 75 G HN 0.673 nan 8.290 nan 0.000 1.358 76 R N 0.433 120.953 120.500 0.034 0.000 2.168 76 R HA -0.189 4.152 4.340 0.000 0.000 0.242 76 R C 2.270 178.575 176.300 0.009 0.000 1.123 76 R CA 1.913 58.021 56.100 0.013 0.000 0.928 76 R CB -1.643 28.665 30.300 0.014 0.000 0.873 76 R HN 0.641 nan 8.270 nan 0.000 0.434 77 N N 1.032 119.744 118.700 0.020 0.000 2.091 77 N HA -0.145 4.595 4.740 0.000 0.000 0.193 77 N C 1.122 176.643 175.510 0.017 0.000 1.021 77 N CA 1.549 54.608 53.050 0.014 0.000 0.862 77 N CB -0.219 38.282 38.487 0.022 0.000 1.018 77 N HN 0.333 nan 8.380 nan 0.000 0.429 78 A N -1.178 121.653 122.820 0.020 0.000 2.298 78 A HA 0.629 4.949 4.320 0.000 0.000 0.302 78 A C 1.162 178.720 177.584 -0.044 0.000 1.177 78 A CA 0.233 52.268 52.037 -0.004 0.000 0.912 78 A CB 0.759 19.760 19.000 0.002 0.000 1.331 78 A HN 0.376 nan 8.150 nan 0.000 0.504 79 G N -1.136 107.632 108.800 -0.053 0.000 2.175 79 G HA2 -0.104 3.856 3.960 0.000 0.000 0.182 79 G HA3 -0.104 3.856 3.960 0.000 0.000 0.182 79 G C -0.145 174.750 174.900 -0.007 0.000 1.003 79 G CA 0.194 45.258 45.100 -0.059 0.000 0.666 79 G HN 1.180 nan 8.290 nan 0.000 0.506 80 K N 0.515 120.924 120.400 0.015 0.000 2.626 80 K HA 0.539 4.859 4.320 0.000 0.000 0.223 80 K C 0.798 177.436 176.600 0.064 0.000 0.992 80 K CA -0.535 55.775 56.287 0.039 0.000 1.024 80 K CB 1.985 34.502 32.500 0.027 0.000 1.225 80 K HN 0.116 nan 8.250 nan 0.000 0.498 81 K N 2.185 122.641 120.400 0.095 0.000 2.113 81 K HA -0.264 4.056 4.320 0.000 0.000 0.208 81 K C 1.726 178.407 176.600 0.136 0.000 1.047 81 K CA 1.858 58.225 56.287 0.134 0.000 0.928 81 K CB -0.220 32.397 32.500 0.195 0.000 0.716 81 K HN 0.669 nan 8.250 nan 0.000 0.446 82 A N 1.947 124.832 122.820 0.108 0.000 1.873 82 A HA -0.288 4.033 4.320 0.000 0.000 0.219 82 A C 2.161 179.780 177.584 0.060 0.000 1.269 82 A CA 2.229 54.305 52.037 0.066 0.000 0.671 82 A CB -1.141 17.878 19.000 0.032 0.000 0.842 82 A HN 0.541 nan 8.150 nan 0.000 0.460 83 L N -0.854 120.397 121.223 0.047 0.000 1.976 83 L HA -0.226 4.114 4.340 0.000 0.000 0.209 83 L C 2.576 179.474 176.870 0.046 0.000 1.071 83 L CA 2.379 57.240 54.840 0.036 0.000 0.746 83 L CB -0.693 41.383 42.059 0.027 0.000 0.890 83 L HN 0.509 nan 8.230 nan 0.000 0.432 84 C N 0.454 119.791 119.300 0.062 0.000 2.392 84 C HA -0.240 4.220 4.460 0.000 0.000 0.276 84 C C 2.671 177.710 174.990 0.082 0.000 1.212 84 C CA 1.225 60.284 59.018 0.068 0.000 1.791 84 C CB -1.104 26.686 27.740 0.082 0.000 2.063 84 C HN 0.619 nan 8.230 nan 0.000 0.481 85 I N 0.364 121.000 120.570 0.110 0.000 2.335 85 I HA -0.248 3.922 4.170 0.000 0.000 0.251 85 I C 2.422 178.589 176.117 0.083 0.000 1.129 85 I CA 1.558 62.949 61.300 0.152 0.000 1.402 85 I CB -0.500 37.609 38.000 0.181 0.000 1.069 85 I HN 0.492 nan 8.210 nan 0.000 0.424 86 K N 0.677 121.092 120.400 0.025 0.000 1.973 86 K HA -0.099 4.221 4.320 0.000 0.000 0.210 86 K C 2.046 178.637 176.600 -0.016 0.000 1.045 86 K CA 1.341 57.610 56.287 -0.030 0.000 0.937 86 K CB -0.531 31.958 32.500 -0.018 0.000 0.721 86 K HN 0.065 nan 8.250 nan 0.000 0.438 87 V N 1.696 121.612 119.914 0.004 0.000 2.363 87 V HA -0.252 3.868 4.120 0.000 0.000 0.254 87 V C 2.287 178.369 176.094 -0.019 0.000 1.074 87 V CA 1.683 63.981 62.300 -0.003 0.000 1.069 87 V CB -0.621 31.207 31.823 0.007 0.000 0.659 87 V HN 0.138 nan 8.190 nan 0.000 0.455 88 V N -0.568 119.350 119.914 0.006 0.000 2.591 88 V HA -0.169 3.951 4.120 0.000 0.000 0.249 88 V C 2.371 178.548 176.094 0.139 0.000 1.053 88 V CA 2.033 64.322 62.300 -0.018 0.000 1.068 88 V CB -0.448 31.404 31.823 0.048 0.000 0.689 88 V HN 0.578 nan 8.190 nan 0.000 0.462 89 K N 0.538 121.021 120.400 0.137 0.000 2.025 89 K HA -0.167 4.153 4.320 0.000 0.000 0.207 89 K C 2.025 178.725 176.600 0.166 0.000 1.049 89 K CA 1.636 57.952 56.287 0.047 0.000 0.933 89 K CB -0.158 31.882 32.500 -0.767 0.000 0.714 89 K HN 0.450 nan 8.250 nan 0.000 0.438 90 N N 1.198 119.927 118.700 0.049 0.000 2.104 90 N HA -0.193 4.547 4.740 0.000 0.000 0.190 90 N C 1.831 177.398 175.510 0.096 0.000 1.024 90 N CA 1.503 54.597 53.050 0.074 0.000 0.853 90 N CB -0.515 37.987 38.487 0.026 0.000 1.008 90 N HN 0.305 nan 8.380 nan 0.000 0.424 91 A N 0.780 123.610 122.820 0.017 0.000 1.940 91 A HA -0.119 4.201 4.320 0.000 0.000 0.219 91 A C 1.967 179.517 177.584 -0.058 0.000 1.176 91 A CA 1.086 53.083 52.037 -0.067 0.000 0.631 91 A CB -0.772 18.108 19.000 -0.200 0.000 0.814 91 A HN 0.148 nan 8.150 nan 0.000 0.446 92 F N 0.393 120.350 119.950 0.012 0.000 2.206 92 F HA -0.049 4.478 4.527 0.000 0.000 0.298 92 F C 2.468 178.303 175.800 0.059 0.000 1.090 92 F CA 1.219 59.131 58.000 -0.148 0.000 1.323 92 F CB -0.218 38.539 39.000 -0.404 0.000 1.028 92 F HN 0.259 nan 8.300 nan 0.000 0.492 93 E N 0.225 120.730 120.200 0.509 0.000 2.051 93 E HA -0.200 4.150 4.350 0.000 0.000 0.192 93 E C 2.547 179.370 176.600 0.371 0.000 0.991 93 E CA 1.299 58.021 56.400 0.537 0.000 0.799 93 E CB -0.629 29.282 29.700 0.351 0.000 0.748 93 E HN 0.389 nan 8.360 nan 0.000 0.449 94 I N 1.063 121.771 120.570 0.229 0.000 2.286 94 I HA -0.248 3.922 4.170 0.000 0.000 0.248 94 I C 2.602 178.799 176.117 0.133 0.000 1.115 94 I CA 0.806 62.195 61.300 0.147 0.000 1.392 94 I CB -0.126 37.923 38.000 0.083 0.000 1.065 94 I HN 0.065 nan 8.210 nan 0.000 0.418 95 I N 0.006 120.657 120.570 0.135 0.000 2.394 95 I HA -0.349 3.821 4.170 0.000 0.000 0.251 95 I C 2.560 178.762 176.117 0.142 0.000 1.136 95 I CA 1.405 62.767 61.300 0.104 0.000 1.425 95 I CB -0.138 37.910 38.000 0.080 0.000 1.079 95 I HN 0.308 nan 8.210 nan 0.000 0.425 96 H N 0.993 120.160 119.070 0.162 0.000 2.326 96 H HA -0.095 4.461 4.556 0.000 0.000 0.301 96 H C 2.004 177.425 175.328 0.155 0.000 1.081 96 H CA 1.660 57.831 56.048 0.204 0.000 1.334 96 H CB -0.179 29.818 29.762 0.391 0.000 1.385 96 H HN 0.226 nan 8.280 nan 0.000 0.504 97 L N 0.137 121.430 121.223 0.117 0.000 2.551 97 L HA -0.105 4.235 4.340 0.000 0.000 0.230 97 L C 1.632 178.485 176.870 -0.029 0.000 1.163 97 L CA 0.541 55.401 54.840 0.032 0.000 0.826 97 L CB -0.161 41.967 42.059 0.116 0.000 0.943 97 L HN 0.303 nan 8.230 nan 0.000 0.452 98 V N -1.965 117.934 119.914 -0.026 0.000 2.788 98 V HA -0.020 4.100 4.120 0.000 0.000 0.241 98 V C 1.715 177.784 176.094 -0.043 0.000 1.083 98 V CA 1.276 63.563 62.300 -0.021 0.000 1.103 98 V CB 0.609 32.435 31.823 0.006 0.000 0.800 98 V HN 0.280 nan 8.190 nan 0.000 0.476 99 T N -0.256 114.265 114.554 -0.056 0.000 3.091 99 T HA 0.283 4.633 4.350 0.000 0.000 0.277 99 T C 1.418 176.065 174.700 -0.089 0.000 0.996 99 T CA 0.502 62.574 62.100 -0.047 0.000 0.897 99 T CB 0.522 69.384 68.868 -0.010 0.000 1.109 99 T HN 0.582 nan 8.240 nan 0.000 0.534 100 G N 2.855 111.505 108.800 -0.249 0.000 2.393 100 G HA2 -0.331 3.629 3.960 0.000 0.000 0.304 100 G HA3 -0.331 3.629 3.960 0.000 0.000 0.304 100 G C 0.331 175.206 174.900 -0.042 0.000 0.977 100 G CA 0.650 45.457 45.100 -0.489 0.000 0.803 100 G HN 0.445 nan 8.290 nan 0.000 0.511 101 R N -0.552 119.991 120.500 0.071 0.000 2.549 101 R HA 0.221 4.561 4.340 0.000 0.000 0.267 101 R C 0.412 176.847 176.300 0.225 0.000 1.045 101 R CA -0.905 55.279 56.100 0.139 0.000 1.115 101 R CB 0.309 30.648 30.300 0.064 0.000 1.121 101 R HN 0.146 nan 8.270 nan 0.000 0.543 102 N N 3.963 122.756 118.700 0.155 0.000 2.399 102 N HA -0.023 4.717 4.740 0.000 0.000 0.284 102 N C -1.614 173.832 175.510 -0.106 0.000 1.283 102 N CA -0.933 52.168 53.050 0.084 0.000 0.972 102 N CB 0.697 39.221 38.487 0.062 0.000 1.328 102 N HN 0.332 nan 8.380 nan 0.000 0.486 103 P HA -0.187 nan 4.420 nan 0.000 0.224 103 P C 1.194 178.438 177.300 -0.094 0.000 1.138 103 P CA 0.995 63.990 63.100 -0.176 0.000 0.780 103 P CB 0.364 31.904 31.700 -0.265 0.000 0.755 104 L N -0.450 120.580 121.223 -0.322 0.000 2.202 104 L HA 0.046 4.386 4.340 0.000 0.000 0.205 104 L C 2.509 179.358 176.870 -0.036 0.000 1.083 104 L CA 0.823 55.555 54.840 -0.180 0.000 0.790 104 L CB -0.792 41.033 42.059 -0.390 0.000 0.942 104 L HN -0.006 nan 8.230 nan 0.000 0.452 105 E N 0.322 120.481 120.200 -0.068 0.000 2.512 105 E HA -0.066 4.284 4.350 0.000 0.000 0.195 105 E C 1.205 177.795 176.600 -0.017 0.000 1.083 105 E CA 0.173 56.549 56.400 -0.040 0.000 0.873 105 E CB 0.391 30.075 29.700 -0.027 0.000 0.897 105 E HN 0.296 nan 8.360 nan 0.000 0.514 106 V N -0.196 119.733 119.914 0.026 0.000 2.950 106 V HA -0.061 4.059 4.120 0.000 0.000 0.231 106 V C 1.581 177.715 176.094 0.068 0.000 1.205 106 V CA 0.439 62.765 62.300 0.044 0.000 1.239 106 V CB -0.737 31.134 31.823 0.080 0.000 1.050 106 V HN 0.301 nan 8.190 nan 0.000 0.498 107 F N 1.647 121.606 119.950 0.014 0.000 2.120 107 F HA -0.202 4.325 4.527 0.000 0.000 0.300 107 F C 2.123 177.916 175.800 -0.012 0.000 1.095 107 F CA 1.937 59.946 58.000 0.014 0.000 1.249 107 F CB -0.582 38.483 39.000 0.108 0.000 0.995 107 F HN -0.061 nan 8.300 nan 0.000 0.480 108 V N 0.727 120.512 119.914 -0.214 0.000 2.255 108 V HA -0.289 3.831 4.120 0.000 0.000 0.247 108 V C 2.809 178.721 176.094 -0.303 0.000 1.051 108 V CA 2.173 64.285 62.300 -0.313 0.000 1.018 108 V CB -1.663 30.073 31.823 -0.146 0.000 0.641 108 V HN 0.562 nan 8.190 nan 0.000 0.445 109 G N -0.597 108.083 108.800 -0.200 0.000 2.491 109 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 109 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 109 G C 1.809 176.583 174.900 -0.210 0.000 1.180 109 G CA 1.319 46.302 45.100 -0.194 0.000 0.774 109 G HN 0.655 nan 8.290 nan 0.000 0.562 110 A N -0.031 122.685 122.820 -0.173 0.000 1.927 110 A HA -0.061 4.260 4.320 0.000 0.000 0.220 110 A C 2.639 180.112 177.584 -0.185 0.000 1.185 110 A CA 2.182 54.136 52.037 -0.139 0.000 0.639 110 A CB -0.860 18.096 19.000 -0.073 0.000 0.820 110 A HN 0.337 nan 8.150 nan 0.000 0.451 111 V N -0.056 119.661 119.914 -0.329 0.000 2.332 111 V HA -0.339 3.781 4.120 0.000 0.000 0.248 111 V C 2.676 178.689 176.094 -0.134 0.000 1.055 111 V CA 2.393 64.533 62.300 -0.267 0.000 1.038 111 V CB -0.818 30.758 31.823 -0.411 0.000 0.651 111 V HN 0.686 nan 8.190 nan 0.000 0.450 112 Q N -0.556 119.054 119.800 -0.318 0.000 2.167 112 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 112 Q C 2.083 177.947 176.000 -0.228 0.000 0.970 112 Q CA 1.341 56.807 55.803 -0.561 0.000 0.855 112 Q CB -0.205 28.024 28.738 -0.847 0.000 0.911 112 Q HN 0.659 nan 8.270 nan 0.000 0.438 113 N N 0.788 119.395 118.700 -0.155 0.000 2.197 113 N HA -0.033 4.707 4.740 0.000 0.000 0.184 113 N C 1.560 177.058 175.510 -0.020 0.000 1.030 113 N CA 1.126 54.128 53.050 -0.080 0.000 0.851 113 N CB -0.201 38.239 38.487 -0.078 0.000 1.003 113 N HN 0.143 nan 8.380 nan 0.000 0.430 114 A N 0.792 123.606 122.820 -0.009 0.000 2.259 114 A HA 0.115 4.435 4.320 0.000 0.000 0.212 114 A C 1.127 178.770 177.584 0.100 0.000 1.178 114 A CA 0.708 52.772 52.037 0.044 0.000 0.734 114 A CB -0.804 18.229 19.000 0.056 0.000 0.774 114 A HN 0.230 nan 8.150 nan 0.000 0.481 115 G N 0.703 109.549 108.800 0.076 0.000 2.356 115 G HA2 0.496 4.456 3.960 0.000 0.000 0.312 115 G HA3 0.496 4.456 3.960 0.000 0.000 0.312 115 G C -2.961 171.973 174.900 0.056 0.000 1.096 115 G CA -1.334 43.804 45.100 0.064 0.000 0.950 115 G HN 0.070 nan 8.290 nan 0.000 0.428 116 P HA 0.062 nan 4.420 nan 0.000 0.264 116 P C 0.504 177.809 177.300 0.007 0.000 1.183 116 P CA 0.034 63.158 63.100 0.041 0.000 0.763 116 P CB 0.848 32.589 31.700 0.068 0.000 0.807 117 R N 0.926 121.428 120.500 0.003 0.000 2.312 117 R HA 0.216 4.557 4.340 0.000 0.000 0.205 117 R C 0.602 176.891 176.300 -0.017 0.000 0.904 117 R CA 0.356 56.451 56.100 -0.009 0.000 1.052 117 R CB 0.369 30.668 30.300 -0.001 0.000 1.014 117 R HN 0.498 nan 8.270 nan 0.000 0.503 118 E N 0.169 120.362 120.200 -0.012 0.000 2.343 118 E HA 0.209 4.559 4.350 0.000 0.000 0.278 118 E C -1.721 174.873 176.600 -0.010 0.000 0.910 118 E CA -0.573 55.818 56.400 -0.014 0.000 0.757 118 E CB 1.716 31.408 29.700 -0.012 0.000 1.218 118 E HN -0.127 nan 8.360 nan 0.000 0.435 119 D N 0.541 120.934 120.400 -0.012 0.000 2.579 119 D HA 0.422 5.062 4.640 0.000 0.000 0.257 119 D C -1.439 174.856 176.300 -0.008 0.000 1.176 119 D CA -0.414 53.581 54.000 -0.008 0.000 0.914 119 D CB 2.436 43.231 40.800 -0.009 0.000 1.431 119 D HN 0.301 nan 8.370 nan 0.000 0.454 120 S N 0.134 115.831 115.700 -0.005 0.000 2.454 120 S HA 0.479 4.949 4.470 0.000 0.000 0.306 120 S C -0.290 174.308 174.600 -0.002 0.000 1.100 120 S CA -0.577 57.620 58.200 -0.004 0.000 1.087 120 S CB 1.660 64.858 63.200 -0.004 0.000 1.019 120 S HN 0.303 nan 8.310 nan 0.000 0.480 121 T N 3.123 117.675 114.554 -0.003 0.000 2.743 121 T HA 0.259 4.609 4.350 0.000 0.000 0.293 121 T C 0.293 174.994 174.700 0.001 0.000 0.945 121 T CA -0.344 61.755 62.100 -0.001 0.000 1.030 121 T CB 0.264 69.131 68.868 -0.002 0.000 0.912 121 T HN 0.409 nan 8.240 nan 0.000 0.483 122 R N 4.484 124.986 120.500 0.003 0.000 2.288 122 R HA 0.286 4.626 4.340 0.000 0.000 0.330 122 R C -0.619 175.683 176.300 0.003 0.000 1.069 122 R CA 0.085 56.187 56.100 0.004 0.000 0.941 122 R CB -0.059 30.245 30.300 0.006 0.000 0.998 122 R HN 0.610 nan 8.270 nan 0.000 0.452 123 I N 4.555 125.126 120.570 0.003 0.000 2.537 123 I HA 0.245 4.415 4.170 0.000 0.000 0.276 123 I C 0.322 176.440 176.117 0.003 0.000 1.063 123 I CA -0.616 60.686 61.300 0.002 0.000 1.144 123 I CB 1.775 39.775 38.000 0.001 0.000 1.252 123 I HN 0.680 nan 8.210 nan 0.000 0.480 124 G N 3.272 112.074 108.800 0.003 0.000 2.348 124 G HA2 0.564 4.524 3.960 0.000 0.000 0.312 124 G HA3 0.564 4.524 3.960 0.000 0.000 0.312 124 G C -0.434 174.468 174.900 0.003 0.000 1.126 124 G CA -0.143 44.959 45.100 0.003 0.000 0.865 124 G HN 0.392 nan 8.290 nan 0.000 0.474 125 T N 0.940 115.495 114.554 0.003 0.000 2.912 125 T HA 0.504 4.854 4.350 0.000 0.000 0.326 125 T C 0.540 175.242 174.700 0.003 0.000 1.080 125 T CA 0.732 62.833 62.100 0.003 0.000 1.000 125 T CB 1.056 69.926 68.868 0.002 0.000 1.008 125 T HN 1.845 nan 8.240 nan 0.000 0.473 126 A N 2.101 124.923 122.820 0.003 0.000 2.800 126 A HA 0.126 4.446 4.320 0.000 0.000 0.292 126 A C 1.631 179.217 177.584 0.003 0.000 1.474 126 A CA 1.124 53.163 52.037 0.003 0.000 0.744 126 A CB -1.889 17.113 19.000 0.003 0.000 1.044 126 A HN 2.227 nan 8.150 nan 0.000 0.489 127 G N -3.144 105.658 108.800 0.004 0.000 2.399 127 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 127 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 127 G C 0.582 175.484 174.900 0.004 0.000 1.096 127 G CA 0.163 45.265 45.100 0.004 0.000 0.650 127 G HN 1.855 nan 8.290 nan 0.000 0.512 128 V N 2.115 122.031 119.914 0.003 0.000 2.572 128 V HA 0.419 4.539 4.120 0.000 0.000 0.291 128 V C 0.897 176.993 176.094 0.003 0.000 1.039 128 V CA -0.005 62.296 62.300 0.003 0.000 1.055 128 V CB 1.639 33.463 31.823 0.002 0.000 0.969 128 V HN 0.455 nan 8.190 nan 0.000 0.482 129 V N 7.142 127.058 119.914 0.003 0.000 2.270 129 V HA 0.349 4.469 4.120 0.000 0.000 0.263 129 V C 0.511 176.607 176.094 0.003 0.000 1.066 129 V CA -0.493 61.809 62.300 0.004 0.000 0.857 129 V CB 0.008 31.834 31.823 0.005 0.000 1.099 129 V HN 0.845 nan 8.190 nan 0.000 0.476 130 R N 3.360 123.861 120.500 0.002 0.000 2.553 130 R HA 0.795 5.135 4.340 0.000 0.000 0.263 130 R C -0.503 175.798 176.300 0.001 0.000 1.066 130 R CA -0.775 55.326 56.100 0.001 0.000 1.135 130 R CB 1.483 31.784 30.300 0.001 0.000 1.148 130 R HN 0.483 nan 8.270 nan 0.000 0.558 131 K N 0.468 120.867 120.400 -0.000 0.000 2.509 131 K HA 0.314 4.634 4.320 0.000 0.000 0.266 131 K C -1.040 175.559 176.600 -0.002 0.000 0.987 131 K CA -0.834 55.452 56.287 -0.001 0.000 0.868 131 K CB 2.625 35.124 32.500 -0.001 0.000 1.421 131 K HN 0.470 nan 8.250 nan 0.000 0.444 132 Q N -0.121 119.677 119.800 -0.003 0.000 2.587 132 Q HA 0.623 4.963 4.340 0.000 0.000 0.293 132 Q C -1.354 174.643 176.000 -0.005 0.000 1.083 132 Q CA -1.162 54.639 55.803 -0.004 0.000 0.792 132 Q CB 2.104 30.840 28.738 -0.003 0.000 1.484 132 Q HN 0.656 nan 8.270 nan 0.000 0.446 133 A N 0.944 123.760 122.820 -0.006 0.000 2.309 133 A HA 0.572 4.892 4.320 0.000 0.000 0.290 133 A C -0.659 176.920 177.584 -0.008 0.000 1.206 133 A CA -0.272 51.761 52.037 -0.007 0.000 0.850 133 A CB 0.067 19.062 19.000 -0.007 0.000 1.118 133 A HN 0.340 nan 8.150 nan 0.000 0.523 134 V N 3.020 122.928 119.914 -0.010 0.000 2.709 134 V HA 0.345 4.465 4.120 0.000 0.000 0.308 134 V C -0.821 175.263 176.094 -0.017 0.000 1.062 134 V CA -1.029 61.263 62.300 -0.013 0.000 0.901 134 V CB 2.071 33.887 31.823 -0.012 0.000 1.003 134 V HN 0.861 nan 8.190 nan 0.000 0.425 135 D N 2.787 123.175 120.400 -0.020 0.000 2.249 135 D HA 0.365 5.005 4.640 0.000 0.000 0.246 135 D C -0.301 175.977 176.300 -0.036 0.000 1.114 135 D CA -0.183 53.802 54.000 -0.026 0.000 0.854 135 D CB 2.535 43.320 40.800 -0.026 0.000 1.132 135 D HN 0.307 nan 8.370 nan 0.000 0.461 136 V N 2.118 122.006 119.914 -0.044 0.000 2.508 136 V HA 0.263 4.383 4.120 0.000 0.000 0.281 136 V C 1.079 177.117 176.094 -0.093 0.000 1.041 136 V CA -0.676 61.587 62.300 -0.062 0.000 1.016 136 V CB 0.757 32.543 31.823 -0.061 0.000 0.984 136 V HN 0.644 nan 8.190 nan 0.000 0.478 137 A N 8.703 131.463 122.820 -0.100 0.000 2.433 137 A HA 0.343 4.663 4.320 0.000 0.000 0.250 137 A C -0.627 176.808 177.584 -0.248 0.000 1.113 137 A CA -0.386 51.568 52.037 -0.138 0.000 0.794 137 A CB -0.289 18.665 19.000 -0.078 0.000 1.067 137 A HN 0.707 nan 8.150 nan 0.000 0.510 138 P HA -0.136 nan 4.420 nan 0.000 0.213 138 P C 1.729 178.728 177.300 -0.502 0.000 1.169 138 P CA 1.711 64.379 63.100 -0.721 0.000 0.885 138 P CB -0.156 30.741 31.700 -1.337 0.000 0.779 139 M N 0.159 119.642 119.600 -0.194 0.000 2.082 139 M HA -0.193 4.287 4.480 0.000 0.000 0.258 139 M C 2.484 178.720 176.300 -0.107 0.000 1.069 139 M CA 2.162 57.512 55.300 0.083 0.000 1.102 139 M CB -0.569 32.073 32.600 0.069 0.000 1.336 139 M HN -0.291 nan 8.290 nan 0.000 0.404 140 R N -0.029 120.391 120.500 -0.134 0.000 2.120 140 R HA -0.093 4.247 4.340 0.000 0.000 0.234 140 R C 2.280 178.481 176.300 -0.165 0.000 1.123 140 R CA 1.965 57.981 56.100 -0.141 0.000 0.975 140 R CB -0.532 29.698 30.300 -0.118 0.000 0.866 140 R HN 0.535 nan 8.270 nan 0.000 0.446 141 R N -0.431 119.952 120.500 -0.196 0.000 2.066 141 R HA -0.072 4.268 4.340 0.000 0.000 0.232 141 R C 1.903 178.122 176.300 -0.134 0.000 1.131 141 R CA 1.788 57.781 56.100 -0.178 0.000 0.955 141 R CB -0.178 29.978 30.300 -0.240 0.000 0.851 141 R HN 0.168 nan 8.270 nan 0.000 0.432 142 V N 1.453 121.275 119.914 -0.153 0.000 2.307 142 V HA -0.251 3.869 4.120 0.000 0.000 0.245 142 V C 1.759 177.811 176.094 -0.070 0.000 1.045 142 V CA 2.236 64.507 62.300 -0.048 0.000 1.024 142 V CB -0.843 30.961 31.823 -0.032 0.000 0.651 142 V HN 0.479 nan 8.190 nan 0.000 0.449 143 N N 0.345 118.982 118.700 -0.105 0.000 2.061 143 N HA -0.208 4.532 4.740 0.000 0.000 0.193 143 N C 1.901 177.323 175.510 -0.146 0.000 1.030 143 N CA 1.497 54.478 53.050 -0.114 0.000 0.856 143 N CB -0.294 38.111 38.487 -0.137 0.000 1.023 143 N HN 0.355 nan 8.380 nan 0.000 0.424 144 L N 0.861 121.935 121.223 -0.249 0.000 2.046 144 L HA -0.179 4.161 4.340 0.000 0.000 0.208 144 L C 2.636 179.173 176.870 -0.556 0.000 1.077 144 L CA 0.908 55.414 54.840 -0.557 0.000 0.747 144 L CB -0.523 41.179 42.059 -0.594 0.000 0.896 144 L HN 0.228 nan 8.230 nan 0.000 0.432 145 A N 0.557 123.248 122.820 -0.214 0.000 1.873 145 A HA -0.232 4.088 4.320 0.000 0.000 0.218 145 A C 2.151 179.749 177.584 0.023 0.000 1.193 145 A CA 2.028 54.042 52.037 -0.039 0.000 0.629 145 A CB -0.768 18.235 19.000 0.006 0.000 0.826 145 A HN 0.388 nan 8.150 nan 0.000 0.447 146 I N -2.052 118.533 120.570 0.024 0.000 2.163 146 I HA -0.215 3.955 4.170 0.000 0.000 0.240 146 I C 2.509 178.717 176.117 0.151 0.000 1.081 146 I CA 1.589 62.955 61.300 0.110 0.000 1.353 146 I CB -0.711 37.357 38.000 0.113 0.000 1.054 146 I HN 0.489 nan 8.210 nan 0.000 0.407 147 Y N 2.121 122.368 120.300 -0.088 0.000 2.069 147 Y HA -0.337 4.213 4.550 0.000 0.000 0.278 147 Y C 2.378 178.323 175.900 0.074 0.000 1.175 147 Y CA 1.297 59.341 58.100 -0.094 0.000 1.134 147 Y CB -1.023 37.294 38.460 -0.239 0.000 0.965 147 Y HN 0.030 nan 8.280 nan 0.000 0.498 148 F N -0.017 119.841 119.950 -0.154 0.000 2.069 148 F HA -0.246 4.281 4.527 0.000 0.000 0.298 148 F C 2.674 178.419 175.800 -0.093 0.000 1.113 148 F CA 1.231 59.064 58.000 -0.278 0.000 1.214 148 F CB -1.445 37.388 39.000 -0.279 0.000 0.978 148 F HN 0.067 nan 8.300 nan 0.000 0.474 149 I N 0.064 120.756 120.570 0.203 0.000 2.068 149 I HA -0.381 3.789 4.170 0.000 0.000 0.238 149 I C 2.468 178.686 176.117 0.168 0.000 1.046 149 I CA 1.763 63.157 61.300 0.155 0.000 1.306 149 I CB -0.647 37.449 38.000 0.161 0.000 1.023 149 I HN 0.043 nan 8.210 nan 0.000 0.399 150 I N 0.326 121.007 120.570 0.185 0.000 2.163 150 I HA -0.326 3.844 4.170 0.000 0.000 0.243 150 I C 2.605 178.859 176.117 0.228 0.000 1.085 150 I CA 1.298 62.708 61.300 0.184 0.000 1.347 150 I CB -0.500 37.607 38.000 0.178 0.000 1.044 150 I HN 0.210 nan 8.210 nan 0.000 0.408 151 K N 1.732 122.296 120.400 0.274 0.000 2.052 151 K HA -0.222 4.098 4.320 0.000 0.000 0.215 151 K C 1.976 178.776 176.600 0.332 0.000 1.053 151 K CA 2.228 58.700 56.287 0.308 0.000 0.934 151 K CB -1.103 31.525 32.500 0.213 0.000 0.717 151 K HN 0.358 nan 8.250 nan 0.000 0.450 152 G N -0.063 108.954 108.800 0.362 0.000 2.446 152 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 152 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 152 G C 1.777 176.812 174.900 0.226 0.000 1.168 152 G CA 1.187 46.551 45.100 0.441 0.000 0.771 152 G HN 0.491 nan 8.290 nan 0.000 0.551 153 C N 0.356 119.765 119.300 0.182 0.000 2.363 153 C HA -0.162 4.298 4.460 0.000 0.000 0.274 153 C C 2.944 178.012 174.990 0.129 0.000 1.183 153 C CA 1.230 60.325 59.018 0.128 0.000 1.771 153 C CB -1.159 26.648 27.740 0.110 0.000 2.059 153 C HN 0.494 nan 8.230 nan 0.000 0.455 154 R N 0.419 121.021 120.500 0.171 0.000 2.105 154 R HA -0.127 4.213 4.340 0.000 0.000 0.239 154 R C 2.233 178.631 176.300 0.164 0.000 1.135 154 R CA 1.131 57.346 56.100 0.192 0.000 0.967 154 R CB -0.340 30.122 30.300 0.270 0.000 0.861 154 R HN 0.615 nan 8.270 nan 0.000 0.442 155 E N 0.573 120.839 120.200 0.110 0.000 2.055 155 E HA -0.257 4.093 4.350 0.000 0.000 0.209 155 E C 2.107 178.700 176.600 -0.011 0.000 1.036 155 E CA 2.341 58.734 56.400 -0.013 0.000 0.849 155 E CB -0.247 29.353 29.700 -0.167 0.000 0.767 155 E HN 0.417 nan 8.360 nan 0.000 0.461 156 S N 0.633 116.333 115.700 0.000 0.000 2.362 156 S HA 0.058 4.528 4.470 0.000 0.000 0.221 156 S C 2.291 176.936 174.600 0.075 0.000 1.032 156 S CA 1.012 59.220 58.200 0.013 0.000 0.973 156 S CB -0.372 62.828 63.200 -0.001 0.000 0.849 156 S HN 0.323 nan 8.310 nan 0.000 0.465 157 A N 1.406 124.276 122.820 0.084 0.000 2.117 157 A HA -0.069 4.251 4.320 0.000 0.000 0.224 157 A C 1.389 179.033 177.584 0.101 0.000 1.167 157 A CA 1.449 53.535 52.037 0.082 0.000 0.664 157 A CB -1.219 17.829 19.000 0.081 0.000 0.811 157 A HN 0.514 nan 8.150 nan 0.000 0.470 158 F N 0.228 120.170 119.950 -0.014 0.000 2.066 158 F HA -0.128 4.399 4.527 0.000 0.000 0.308 158 F C 1.535 177.322 175.800 -0.022 0.000 1.491 158 F CA 1.933 59.919 58.000 -0.023 0.000 1.217 158 F CB -0.135 38.844 39.000 -0.035 0.000 0.893 158 F HN 0.028 nan 8.300 nan 0.000 0.564 159 K N 0.771 121.343 120.400 0.288 0.000 3.414 159 K HA 0.048 4.368 4.320 0.000 0.000 0.297 159 K C -0.510 176.124 176.600 0.057 0.000 0.885 159 K CA 0.057 56.409 56.287 0.108 0.000 1.051 159 K CB -0.603 32.029 32.500 0.221 0.000 1.158 159 K HN 0.161 nan 8.250 nan 0.000 0.365 160 S N 0.018 115.733 115.700 0.025 0.000 2.526 160 S HA 0.322 4.792 4.470 0.000 0.000 0.293 160 S C 0.794 175.390 174.600 -0.007 0.000 1.092 160 S CA -0.830 57.380 58.200 0.016 0.000 0.980 160 S CB 1.093 64.311 63.200 0.029 0.000 1.048 160 S HN 0.252 nan 8.310 nan 0.000 0.483 161 M N 1.873 121.470 119.600 -0.005 0.000 2.630 161 M HA 0.124 4.605 4.480 0.000 0.000 0.254 161 M C 0.921 177.218 176.300 -0.004 0.000 1.092 161 M CA 0.419 55.713 55.300 -0.009 0.000 1.087 161 M CB -0.217 32.380 32.600 -0.006 0.000 1.453 161 M HN 0.441 nan 8.290 nan 0.000 0.509 162 R N 1.098 121.599 120.500 0.002 0.000 2.491 162 R HA 0.159 4.499 4.340 0.000 0.000 0.283 162 R C -0.196 176.106 176.300 0.004 0.000 1.072 162 R CA 0.192 56.295 56.100 0.006 0.000 1.048 162 R CB 0.645 30.952 30.300 0.012 0.000 0.983 162 R HN -0.011 nan 8.270 nan 0.000 0.450 163 S N 3.176 118.879 115.700 0.004 0.000 2.608 163 S HA 0.308 4.778 4.470 0.000 0.000 0.291 163 S C 1.671 176.276 174.600 0.009 0.000 1.146 163 S CA -0.876 57.325 58.200 0.002 0.000 1.043 163 S CB 0.630 63.830 63.200 0.000 0.000 1.037 163 S HN 0.635 nan 8.310 nan 0.000 0.520 164 I N 2.687 123.263 120.570 0.011 0.000 2.151 164 I HA -0.221 3.949 4.170 0.000 0.000 0.243 164 I C 2.613 178.730 176.117 0.001 0.000 1.080 164 I CA 1.730 63.041 61.300 0.017 0.000 1.339 164 I CB -0.771 37.244 38.000 0.025 0.000 1.039 164 I HN 0.807 nan 8.210 nan 0.000 0.409 165 A N 0.252 123.069 122.820 -0.006 0.000 2.125 165 A HA -0.188 4.132 4.320 0.000 0.000 0.219 165 A C 2.069 179.644 177.584 -0.014 0.000 1.156 165 A CA 1.579 53.605 52.037 -0.019 0.000 0.671 165 A CB -0.433 18.563 19.000 -0.007 0.000 0.794 165 A HN 0.576 nan 8.150 nan 0.000 0.459 166 E N -1.510 118.689 120.200 -0.001 0.000 2.110 166 E HA -0.033 4.317 4.350 0.000 0.000 0.193 166 E C 1.953 178.557 176.600 0.006 0.000 0.950 166 E CA 0.900 57.303 56.400 0.005 0.000 0.840 166 E CB -0.371 29.335 29.700 0.010 0.000 0.809 166 E HN 0.446 nan 8.360 nan 0.000 0.465 167 T N 2.815 117.377 114.554 0.013 0.000 2.635 167 T HA -0.196 4.154 4.350 0.000 0.000 0.267 167 T C 1.962 176.675 174.700 0.021 0.000 1.040 167 T CA 1.398 63.512 62.100 0.023 0.000 1.156 167 T CB -0.378 68.512 68.868 0.037 0.000 0.863 167 T HN 0.013 nan 8.240 nan 0.000 0.430 168 L N 1.560 122.787 121.223 0.008 0.000 2.012 168 L HA -0.024 4.316 4.340 0.000 0.000 0.210 168 L C 2.611 179.459 176.870 -0.038 0.000 1.073 168 L CA 2.116 56.948 54.840 -0.013 0.000 0.748 168 L CB -1.213 40.815 42.059 -0.052 0.000 0.891 168 L HN 0.243 nan 8.230 nan 0.000 0.431 169 A N -0.700 122.090 122.820 -0.050 0.000 1.851 169 A HA -0.277 4.043 4.320 0.000 0.000 0.216 169 A C 2.118 179.695 177.584 -0.012 0.000 1.195 169 A CA 2.082 54.089 52.037 -0.050 0.000 0.622 169 A CB -1.154 17.831 19.000 -0.025 0.000 0.831 169 A HN 0.603 nan 8.150 nan 0.000 0.444 170 D N -0.957 119.445 120.400 0.004 0.000 2.228 170 D HA -0.166 4.474 4.640 0.000 0.000 0.203 170 D C 1.895 178.208 176.300 0.022 0.000 0.988 170 D CA 1.726 55.735 54.000 0.015 0.000 0.864 170 D CB -0.035 40.776 40.800 0.018 0.000 0.928 170 D HN 0.615 nan 8.370 nan 0.000 0.469 171 E N 1.127 121.343 120.200 0.027 0.000 2.021 171 E HA -0.065 4.285 4.350 0.000 0.000 0.189 171 E C 2.230 178.855 176.600 0.042 0.000 0.980 171 E CA 0.565 56.991 56.400 0.043 0.000 0.803 171 E CB -0.463 29.273 29.700 0.062 0.000 0.766 171 E HN 0.208 nan 8.360 nan 0.000 0.449 172 I N 0.941 121.535 120.570 0.041 0.000 2.381 172 I HA -0.313 3.857 4.170 0.000 0.000 0.255 172 I C 2.166 178.310 176.117 0.044 0.000 1.140 172 I CA 1.087 62.426 61.300 0.064 0.000 1.404 172 I CB -0.497 37.543 38.000 0.066 0.000 1.075 172 I HN 0.206 nan 8.210 nan 0.000 0.433 173 I N 0.507 121.094 120.570 0.028 0.000 2.162 173 I HA -0.247 3.923 4.170 0.000 0.000 0.238 173 I C 2.224 178.349 176.117 0.013 0.000 1.076 173 I CA 1.391 62.703 61.300 0.020 0.000 1.353 173 I CB -0.635 37.376 38.000 0.017 0.000 1.063 173 I HN 0.248 nan 8.210 nan 0.000 0.408 174 N N 1.258 119.967 118.700 0.015 0.000 2.244 174 N HA -0.082 4.658 4.740 0.000 0.000 0.183 174 N C 1.896 177.409 175.510 0.005 0.000 1.016 174 N CA 1.414 54.470 53.050 0.011 0.000 0.866 174 N CB -0.176 38.321 38.487 0.018 0.000 0.980 174 N HN 0.354 nan 8.380 nan 0.000 0.430 175 A N 1.202 124.029 122.820 0.011 0.000 2.019 175 A HA -0.159 4.161 4.320 0.000 0.000 0.219 175 A C 2.110 179.682 177.584 -0.020 0.000 1.164 175 A CA 1.243 53.281 52.037 0.001 0.000 0.644 175 A CB -0.336 18.675 19.000 0.018 0.000 0.805 175 A HN 0.383 nan 8.150 nan 0.000 0.449 176 E N -0.299 119.889 120.200 -0.019 0.000 2.122 176 E HA -0.095 4.255 4.350 0.000 0.000 0.190 176 E C 1.881 178.460 176.600 -0.035 0.000 0.977 176 E CA 0.747 57.124 56.400 -0.038 0.000 0.820 176 E CB -0.086 29.596 29.700 -0.029 0.000 0.770 176 E HN 0.552 nan 8.360 nan 0.000 0.462 177 K N 0.080 120.468 120.400 -0.021 0.000 2.211 177 K HA -0.073 4.247 4.320 0.000 0.000 0.203 177 K C 0.643 177.230 176.600 -0.021 0.000 1.050 177 K CA 0.771 57.047 56.287 -0.018 0.000 0.945 177 K CB 0.131 32.625 32.500 -0.010 0.000 0.732 177 K HN 0.132 nan 8.250 nan 0.000 0.451 178 N N 0.683 119.370 118.700 -0.022 0.000 2.967 178 N HA -0.190 4.550 4.740 0.000 0.000 0.241 178 N C -0.668 174.832 175.510 -0.017 0.000 0.983 178 N CA 0.223 53.259 53.050 -0.023 0.000 0.918 178 N CB -1.450 37.020 38.487 -0.027 0.000 1.109 178 N HN 0.248 nan 8.380 nan 0.000 0.567 179 N N 1.758 120.452 118.700 -0.010 0.000 2.380 179 N HA 0.005 4.745 4.740 0.000 0.000 0.292 179 N C 0.542 176.051 175.510 -0.001 0.000 1.302 179 N CA 0.799 53.847 53.050 -0.004 0.000 1.007 179 N CB 0.110 38.598 38.487 0.001 0.000 1.408 179 N HN 0.122 nan 8.380 nan 0.000 0.487 180 T N 2.462 117.013 114.554 -0.005 0.000 3.139 180 T HA -0.108 4.242 4.350 0.000 0.000 0.267 180 T C 1.226 175.933 174.700 0.012 0.000 1.164 180 T CA 1.061 63.158 62.100 -0.004 0.000 1.075 180 T CB 0.112 68.974 68.868 -0.011 0.000 0.904 180 T HN 0.598 nan 8.240 nan 0.000 0.540 181 Q N -0.246 119.563 119.800 0.015 0.000 2.246 181 Q HA 0.240 4.580 4.340 0.000 0.000 0.222 181 Q C 0.340 176.357 176.000 0.028 0.000 0.851 181 Q CA 0.016 55.832 55.803 0.022 0.000 0.945 181 Q CB 0.945 29.690 28.738 0.012 0.000 1.122 181 Q HN 0.185 nan 8.270 nan 0.000 0.508 182 S N 0.942 116.659 115.700 0.029 0.000 2.300 182 S HA 0.233 4.703 4.470 0.000 0.000 0.172 182 S C -0.791 173.837 174.600 0.046 0.000 1.484 182 S CA -0.343 57.878 58.200 0.034 0.000 1.265 182 S CB 0.874 64.087 63.200 0.022 0.000 1.313 182 S HN 0.195 nan 8.310 nan 0.000 0.387 183 S N 0.123 115.867 115.700 0.073 0.000 2.508 183 S HA 0.053 4.524 4.470 0.000 0.000 0.182 183 S C 0.134 174.810 174.600 0.127 0.000 0.683 183 S CA -0.854 57.396 58.200 0.083 0.000 0.912 183 S CB -1.000 62.220 63.200 0.033 0.000 1.441 183 S HN 0.680 nan 8.310 nan 0.000 0.414 184 W N 3.569 124.830 121.300 -0.064 0.000 2.303 184 W HA -0.279 4.381 4.660 0.000 0.000 0.287 184 W C 1.541 177.960 176.519 -0.167 0.000 1.213 184 W CA 1.569 58.853 57.345 -0.101 0.000 1.203 184 W CB -0.283 29.130 29.460 -0.079 0.000 1.136 184 W HN 0.883 nan 8.180 nan 0.000 0.547 185 A N 1.099 123.853 122.820 -0.109 0.000 1.828 185 A HA -0.216 4.104 4.320 0.000 0.000 0.215 185 A C 1.854 179.238 177.584 -0.333 0.000 1.203 185 A CA 1.954 53.827 52.037 -0.274 0.000 0.614 185 A CB -1.300 17.676 19.000 -0.040 0.000 0.844 185 A HN 0.307 nan 8.150 nan 0.000 0.445 186 I N -0.687 119.791 120.570 -0.154 0.000 2.700 186 I HA -0.239 3.931 4.170 0.000 0.000 0.261 186 I C 2.675 178.685 176.117 -0.180 0.000 1.219 186 I CA 0.811 62.032 61.300 -0.133 0.000 1.463 186 I CB -0.397 37.567 38.000 -0.060 0.000 1.092 186 I HN 0.336 nan 8.210 nan 0.000 0.452 187 R N 1.214 121.587 120.500 -0.212 0.000 2.080 187 R HA -0.187 4.153 4.340 0.000 0.000 0.236 187 R C 2.304 178.408 176.300 -0.326 0.000 1.137 187 R CA 1.595 57.577 56.100 -0.196 0.000 0.943 187 R CB -0.245 29.993 30.300 -0.103 0.000 0.846 187 R HN 0.363 nan 8.270 nan 0.000 0.431 188 K N 0.556 120.588 120.400 -0.613 0.000 2.026 188 K HA -0.132 4.188 4.320 0.000 0.000 0.208 188 K C 2.109 178.481 176.600 -0.380 0.000 1.048 188 K CA 0.813 56.720 56.287 -0.633 0.000 0.929 188 K CB -0.142 31.679 32.500 -1.132 0.000 0.713 188 K HN -0.051 nan 8.250 nan 0.000 0.439 189 K N 1.755 121.953 120.400 -0.337 0.000 2.107 189 K HA -0.253 4.067 4.320 0.000 0.000 0.211 189 K C 1.290 177.840 176.600 -0.084 0.000 1.049 189 K CA 1.979 58.202 56.287 -0.106 0.000 0.927 189 K CB -0.275 32.188 32.500 -0.060 0.000 0.714 189 K HN 0.196 nan 8.250 nan 0.000 0.452 190 D N 0.086 120.420 120.400 -0.110 0.000 2.106 190 D HA -0.139 4.501 4.640 0.000 0.000 0.203 190 D C 1.900 178.155 176.300 -0.075 0.000 0.977 190 D CA 0.764 54.719 54.000 -0.074 0.000 0.844 190 D CB -0.218 40.543 40.800 -0.066 0.000 1.002 190 D HN 0.444 nan 8.370 nan 0.000 0.461 191 E N 1.041 121.180 120.200 -0.103 0.000 2.070 191 E HA -0.196 4.154 4.350 0.000 0.000 0.197 191 E C 2.375 178.930 176.600 -0.074 0.000 1.004 191 E CA 0.863 57.211 56.400 -0.088 0.000 0.805 191 E CB -0.211 29.421 29.700 -0.114 0.000 0.744 191 E HN 0.220 nan 8.360 nan 0.000 0.451 192 I N 1.121 121.638 120.570 -0.090 0.000 2.208 192 I HA -0.289 3.881 4.170 0.000 0.000 0.245 192 I C 2.408 178.507 176.117 -0.029 0.000 1.097 192 I CA 1.597 62.866 61.300 -0.050 0.000 1.363 192 I CB -0.222 37.764 38.000 -0.023 0.000 1.051 192 I HN 0.188 nan 8.210 nan 0.000 0.413 193 E N 0.480 120.662 120.200 -0.030 0.000 2.047 193 E HA -0.254 4.096 4.350 0.000 0.000 0.191 193 E C 2.129 178.716 176.600 -0.022 0.000 0.987 193 E CA 0.980 57.367 56.400 -0.021 0.000 0.799 193 E CB -0.121 29.567 29.700 -0.020 0.000 0.752 193 E HN 0.382 nan 8.360 nan 0.000 0.449 194 K N 1.223 121.606 120.400 -0.028 0.000 1.991 194 K HA -0.176 4.144 4.320 0.000 0.000 0.212 194 K C 2.179 178.767 176.600 -0.020 0.000 1.049 194 K CA 1.665 57.938 56.287 -0.023 0.000 0.932 194 K CB -0.144 32.340 32.500 -0.027 0.000 0.717 194 K HN -0.046 nan 8.250 nan 0.000 0.441 195 V N 1.466 121.367 119.914 -0.022 0.000 2.287 195 V HA -0.276 3.844 4.120 0.000 0.000 0.248 195 V C 2.538 178.624 176.094 -0.014 0.000 1.053 195 V CA 2.078 64.367 62.300 -0.017 0.000 1.027 195 V CB -0.975 30.836 31.823 -0.019 0.000 0.646 195 V HN 0.551 nan 8.190 nan 0.000 0.447 196 A N -0.396 122.415 122.820 -0.015 0.000 1.933 196 A HA -0.219 4.101 4.320 0.000 0.000 0.218 196 A C 2.254 179.832 177.584 -0.010 0.000 1.175 196 A CA 1.746 53.776 52.037 -0.011 0.000 0.628 196 A CB -0.433 18.561 19.000 -0.011 0.000 0.814 196 A HN 0.533 nan 8.150 nan 0.000 0.444 197 K N -0.675 119.718 120.400 -0.012 0.000 2.442 197 K HA -0.049 4.271 4.320 0.000 0.000 0.198 197 K C 1.872 178.466 176.600 -0.009 0.000 1.042 197 K CA 0.748 57.029 56.287 -0.011 0.000 0.958 197 K CB -0.156 32.337 32.500 -0.012 0.000 0.766 197 K HN 0.500 nan 8.250 nan 0.000 0.474 198 G N 1.391 110.185 108.800 -0.009 0.000 2.437 198 G HA2 -0.154 3.806 3.960 0.000 0.000 0.212 198 G HA3 -0.154 3.806 3.960 0.000 0.000 0.212 198 G C 1.281 176.178 174.900 -0.006 0.000 1.174 198 G CA -0.020 45.076 45.100 -0.007 0.000 0.811 198 G HN 0.181 nan 8.290 nan 0.000 0.537 199 N N 1.255 119.951 118.700 -0.006 0.000 2.223 199 N HA -0.059 4.681 4.740 0.000 0.000 0.185 199 N C 1.546 177.053 175.510 -0.005 0.000 1.016 199 N CA 0.578 53.625 53.050 -0.005 0.000 0.863 199 N CB -0.204 38.280 38.487 -0.004 0.000 0.983 199 N HN 0.570 nan 8.380 nan 0.000 0.429 200 R N 0.000 120.497 120.500 -0.006 0.000 2.786 200 R HA 0.000 4.340 4.340 0.000 0.000 0.208 200 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 200 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535