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 1xbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEXX DATA SEQUENCE GRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.065 177.584 -0.865 0.000 1.274 1 A CA 0.000 51.270 52.037 -1.278 0.000 0.836 1 A CB 0.000 18.506 19.000 -0.823 0.000 0.831 2 P HA 0.397 nan 4.420 nan 0.000 0.276 2 P C -0.641 176.423 177.300 -0.393 0.000 1.244 2 P CA 0.001 62.776 63.100 -0.543 0.000 0.801 2 P CB 0.595 31.998 31.700 -0.496 0.000 1.006 3 D N 0.271 120.527 120.400 -0.240 0.000 2.399 3 D HA 0.109 4.749 4.640 -0.001 0.000 0.241 3 D C -0.198 175.999 176.300 -0.173 0.000 1.133 3 D CA -0.121 53.775 54.000 -0.173 0.000 0.890 3 D CB 0.226 40.959 40.800 -0.110 0.000 1.201 3 D HN 0.053 nan 8.370 nan 0.000 0.432 4 I N 4.658 125.139 120.570 -0.148 0.000 2.315 4 I HA 0.240 4.410 4.170 -0.001 0.000 0.291 4 I C -2.087 173.982 176.117 -0.079 0.000 1.006 4 I CA -2.744 58.489 61.300 -0.112 0.000 1.265 4 I CB 0.842 38.775 38.000 -0.111 0.000 1.387 4 I HN 0.298 nan 8.210 nan 0.000 0.475 5 P HA 0.065 nan 4.420 nan 0.000 0.270 5 P C 0.880 178.149 177.300 -0.052 0.000 1.242 5 P CA -0.313 62.753 63.100 -0.057 0.000 0.768 5 P CB 0.755 32.422 31.700 -0.056 0.000 0.820 6 L N 5.230 126.428 121.223 -0.042 0.000 2.081 6 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 6 L C 2.058 178.902 176.870 -0.044 0.000 1.080 6 L CA 2.360 57.180 54.840 -0.033 0.000 0.754 6 L CB -1.323 40.723 42.059 -0.021 0.000 0.893 6 L HN 0.370 nan 8.230 nan 0.000 0.433 7 A N -0.587 122.203 122.820 -0.051 0.000 1.972 7 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 7 A C 2.023 179.547 177.584 -0.101 0.000 1.169 7 A CA 1.745 53.745 52.037 -0.062 0.000 0.635 7 A CB -0.748 18.220 19.000 -0.054 0.000 0.810 7 A HN 0.608 nan 8.150 nan 0.000 0.446 8 N N 0.132 118.762 118.700 -0.116 0.000 2.188 8 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 8 N C 1.604 176.928 175.510 -0.310 0.000 1.018 8 N CA 1.491 54.414 53.050 -0.212 0.000 0.858 8 N CB -0.588 37.812 38.487 -0.145 0.000 0.989 8 N HN 0.265 nan 8.380 nan 0.000 0.426 9 V N 1.400 121.242 119.914 -0.119 0.000 2.295 9 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 9 V C 2.078 178.160 176.094 -0.021 0.000 1.049 9 V CA 1.528 63.828 62.300 0.001 0.000 1.024 9 V CB -0.441 31.399 31.823 0.028 0.000 0.648 9 V HN 0.290 nan 8.190 nan 0.000 0.447 10 K N 0.361 120.731 120.400 -0.049 0.000 2.103 10 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 10 K C 2.287 178.848 176.600 -0.064 0.000 1.048 10 K CA 1.498 57.762 56.287 -0.038 0.000 0.930 10 K CB -0.438 32.041 32.500 -0.035 0.000 0.716 10 K HN 0.490 nan 8.250 nan 0.000 0.444 11 A N 1.229 123.968 122.820 -0.135 0.000 1.930 11 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 11 A C 1.748 179.262 177.584 -0.117 0.000 1.175 11 A CA 1.328 53.277 52.037 -0.146 0.000 0.627 11 A CB -0.613 18.272 19.000 -0.191 0.000 0.815 11 A HN 0.265 nan 8.150 nan 0.000 0.443 12 H N 0.062 119.143 119.070 0.017 0.000 2.387 12 H HA -0.041 4.515 4.556 -0.001 0.000 0.299 12 H C 2.063 177.345 175.328 -0.077 0.000 1.090 12 H CA 1.528 57.590 56.048 0.024 0.000 1.332 12 H CB -0.501 29.323 29.762 0.104 0.000 1.386 12 H HN 0.432 nan 8.280 nan 0.000 0.516 13 L N 0.092 121.357 121.223 0.070 0.000 2.046 13 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 13 L C 2.534 179.381 176.870 -0.037 0.000 1.077 13 L CA 1.441 56.292 54.840 0.017 0.000 0.747 13 L CB -0.717 41.356 42.059 0.025 0.000 0.896 13 L HN 0.215 nan 8.230 nan 0.000 0.432 14 T N -1.013 113.509 114.554 -0.053 0.000 2.720 14 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 14 T C 1.955 176.583 174.700 -0.120 0.000 1.037 14 T CA 1.138 63.196 62.100 -0.070 0.000 1.144 14 T CB -0.127 68.704 68.868 -0.062 0.000 0.864 14 T HN 0.303 nan 8.240 nan 0.000 0.444 15 Q N 0.675 120.356 119.800 -0.199 0.000 2.084 15 Q HA 0.037 4.376 4.340 -0.001 0.000 0.202 15 Q C 2.528 178.321 176.000 -0.344 0.000 0.978 15 Q CA 1.076 56.661 55.803 -0.364 0.000 0.844 15 Q CB -0.627 27.633 28.738 -0.796 0.000 0.898 15 Q HN 0.508 nan 8.270 nan 0.000 0.426 16 L N 0.267 121.324 121.223 -0.277 0.000 2.083 16 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 16 L C 2.650 179.467 176.870 -0.089 0.000 1.083 16 L CA 1.152 55.895 54.840 -0.162 0.000 0.752 16 L CB -0.549 41.465 42.059 -0.074 0.000 0.899 16 L HN 0.188 nan 8.230 nan 0.000 0.433 17 S N -0.678 114.980 115.700 -0.071 0.000 2.368 17 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 17 S C 1.999 176.571 174.600 -0.047 0.000 1.030 17 S CA 2.060 60.236 58.200 -0.040 0.000 0.999 17 S CB -0.183 62.998 63.200 -0.030 0.000 0.844 17 S HN 0.416 nan 8.310 nan 0.000 0.459 18 T N 2.233 116.743 114.554 -0.073 0.000 2.821 18 T HA 0.060 4.409 4.350 -0.001 0.000 0.267 18 T C 1.702 176.364 174.700 -0.064 0.000 1.046 18 T CA 1.396 63.457 62.100 -0.065 0.000 1.139 18 T CB -0.351 68.469 68.868 -0.080 0.000 0.871 18 T HN 0.391 nan 8.240 nan 0.000 0.454 19 I N 1.275 121.791 120.570 -0.089 0.000 2.208 19 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 19 I C 2.856 178.952 176.117 -0.036 0.000 1.097 19 I CA 1.176 62.433 61.300 -0.072 0.000 1.363 19 I CB -0.419 37.521 38.000 -0.100 0.000 1.051 19 I HN 0.200 nan 8.210 nan 0.000 0.413 20 A N 0.621 123.427 122.820 -0.024 0.000 1.877 20 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 20 A C 2.540 180.124 177.584 -0.002 0.000 1.186 20 A CA 1.896 53.934 52.037 0.001 0.000 0.620 20 A CB -0.961 18.047 19.000 0.014 0.000 0.822 20 A HN 0.434 nan 8.150 nan 0.000 0.443 21 A N 0.178 122.992 122.820 -0.010 0.000 1.940 21 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 21 A C 1.797 179.375 177.584 -0.009 0.000 1.176 21 A CA 1.723 53.755 52.037 -0.008 0.000 0.631 21 A CB -0.882 18.110 19.000 -0.012 0.000 0.814 21 A HN 0.744 nan 8.150 nan 0.000 0.446 22 N N -0.226 118.464 118.700 -0.016 0.000 2.515 22 N HA -0.015 4.724 4.740 -0.001 0.000 0.185 22 N C -0.252 175.252 175.510 -0.010 0.000 1.109 22 N CA 0.279 53.320 53.050 -0.015 0.000 0.903 22 N CB 0.075 38.548 38.487 -0.023 0.000 0.969 22 N HN 0.386 nan 8.380 nan 0.000 0.450 23 N N -0.092 118.605 118.700 -0.005 0.000 2.642 23 N HA 0.116 4.856 4.740 -0.001 0.000 0.308 23 N C 0.116 175.632 175.510 0.010 0.000 1.914 23 N CA 0.086 53.138 53.050 0.002 0.000 0.893 23 N CB 1.403 39.892 38.487 0.004 0.000 1.322 23 N HN 0.167 nan 8.380 nan 0.000 0.490 24 G N 0.281 109.085 108.800 0.007 0.000 2.162 24 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 24 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 24 G C 0.861 175.769 174.900 0.013 0.000 0.976 24 G CA 0.431 45.537 45.100 0.010 0.000 0.655 24 G HN 0.868 nan 8.290 nan 0.000 0.533 25 G N -1.350 107.458 108.800 0.014 0.000 2.157 25 G HA2 0.071 4.031 3.960 -0.001 0.000 0.239 25 G HA3 0.071 4.031 3.960 -0.001 0.000 0.239 25 G C 0.023 174.939 174.900 0.027 0.000 0.982 25 G CA 0.979 46.090 45.100 0.017 0.000 0.650 25 G HN 2.404 nan 8.290 nan 0.000 0.527 26 N N -2.177 116.543 118.700 0.034 0.000 2.934 26 N HA 0.704 5.444 4.740 -0.001 0.000 0.253 26 N C -0.153 175.400 175.510 0.072 0.000 1.466 26 N CA -1.270 51.811 53.050 0.052 0.000 0.858 26 N CB 0.528 39.044 38.487 0.048 0.000 1.459 26 N HN 0.062 nan 8.380 nan 0.000 0.532 27 R N -0.511 120.055 120.500 0.110 0.000 2.834 27 R HA 0.594 4.934 4.340 -0.001 0.000 0.362 27 R C -0.773 175.674 176.300 0.245 0.000 1.147 27 R CA -0.576 55.629 56.100 0.175 0.000 1.125 27 R CB 0.919 31.325 30.300 0.178 0.000 1.361 27 R HN 0.627 nan 8.270 nan 0.000 0.598 28 A N 0.500 123.421 122.820 0.167 0.000 2.293 28 A HA 0.213 4.533 4.320 -0.001 0.000 0.302 28 A C -0.365 177.296 177.584 0.128 0.000 1.119 28 A CA -0.486 51.632 52.037 0.134 0.000 0.823 28 A CB 0.218 19.265 19.000 0.079 0.000 1.097 28 A HN 0.556 nan 8.150 nan 0.000 0.491 29 H N 0.048 119.093 119.070 -0.042 0.000 3.140 29 H HA 0.265 4.820 4.556 -0.001 0.000 0.316 29 H C 1.443 176.773 175.328 0.004 0.000 0.986 29 H CA 1.902 57.898 56.048 -0.088 0.000 1.397 29 H CB 0.213 29.919 29.762 -0.094 0.000 1.377 29 H HN 1.592 nan 8.280 nan 0.000 0.585 30 G N 3.927 112.350 108.800 -0.629 0.000 2.179 30 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 30 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 30 G C 0.234 175.057 174.900 -0.128 0.000 0.977 30 G CA 0.316 45.155 45.100 -0.435 0.000 0.641 30 G HN 0.782 nan 8.290 nan 0.000 0.533 31 R N 0.018 120.501 120.500 -0.028 0.000 2.778 31 R HA 0.478 4.818 4.340 -0.001 0.000 0.277 31 R C -1.590 174.749 176.300 0.064 0.000 0.977 31 R CA -1.667 54.448 56.100 0.024 0.000 0.950 31 R CB 1.917 32.239 30.300 0.036 0.000 1.165 31 R HN -0.022 nan 8.270 nan 0.000 0.474 32 P HA -0.126 nan 4.420 nan 0.000 0.222 32 P C 1.103 178.421 177.300 0.030 0.000 1.147 32 P CA 1.161 64.279 63.100 0.030 0.000 0.790 32 P CB 0.138 31.844 31.700 0.009 0.000 0.780 33 G N -1.135 107.696 108.800 0.051 0.000 2.470 33 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 33 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 33 G C 1.532 176.474 174.900 0.070 0.000 1.121 33 G CA 0.321 45.449 45.100 0.046 0.000 0.766 33 G HN 0.228 nan 8.290 nan 0.000 0.553 34 Y N 1.442 121.762 120.300 0.034 0.000 2.130 34 Y HA 0.023 4.573 4.550 -0.000 0.000 0.287 34 Y C 2.696 178.614 175.900 0.030 0.000 1.124 34 Y CA 1.915 60.056 58.100 0.068 0.000 1.118 34 Y CB -0.201 38.331 38.460 0.121 0.000 0.994 34 Y HN 0.116 nan 8.280 nan 0.000 0.497 35 K N 1.001 121.308 120.400 -0.155 0.000 2.103 35 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 35 K C 2.062 178.473 176.600 -0.315 0.000 1.048 35 K CA 1.548 57.629 56.287 -0.343 0.000 0.930 35 K CB -0.844 31.528 32.500 -0.213 0.000 0.716 35 K HN 0.406 nan 8.250 nan 0.000 0.444 36 A N -0.374 122.335 122.820 -0.185 0.000 1.969 36 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 36 A C 2.312 179.807 177.584 -0.148 0.000 1.169 36 A CA 1.996 53.949 52.037 -0.139 0.000 0.635 36 A CB -0.964 17.987 19.000 -0.081 0.000 0.810 36 A HN 0.425 nan 8.150 nan 0.000 0.445 37 S N -0.515 115.071 115.700 -0.191 0.000 2.356 37 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 37 S C 1.927 176.387 174.600 -0.234 0.000 1.032 37 S CA 1.651 59.749 58.200 -0.170 0.000 1.005 37 S CB -0.504 62.607 63.200 -0.149 0.000 0.867 37 S HN 0.307 nan 8.310 nan 0.000 0.449 38 V N 2.365 122.023 119.914 -0.427 0.000 2.287 38 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 38 V C 2.246 178.155 176.094 -0.308 0.000 1.053 38 V CA 2.292 64.350 62.300 -0.403 0.000 1.027 38 V CB -0.799 30.722 31.823 -0.503 0.000 0.646 38 V HN 0.488 nan 8.190 nan 0.000 0.447 39 D N -1.307 118.938 120.400 -0.258 0.000 2.144 39 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 39 D C 1.886 178.093 176.300 -0.156 0.000 0.984 39 D CA 1.470 55.354 54.000 -0.194 0.000 0.834 39 D CB -0.308 40.402 40.800 -0.151 0.000 0.955 39 D HN 0.618 nan 8.370 nan 0.000 0.465 40 Y N 1.702 121.865 120.300 -0.229 0.000 2.114 40 Y HA -0.226 4.324 4.550 -0.001 0.000 0.284 40 Y C 2.187 177.922 175.900 -0.275 0.000 1.143 40 Y CA 1.260 59.237 58.100 -0.206 0.000 1.135 40 Y CB -0.449 37.907 38.460 -0.173 0.000 0.980 40 Y HN -0.204 nan 8.280 nan 0.000 0.499 41 V N 1.237 120.875 119.914 -0.461 0.000 2.295 41 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 41 V C 2.463 178.147 176.094 -0.683 0.000 1.049 41 V CA 2.391 64.247 62.300 -0.740 0.000 1.024 41 V CB -0.798 30.497 31.823 -0.880 0.000 0.648 41 V HN 0.383 nan 8.190 nan 0.000 0.447 42 K N 0.250 120.355 120.400 -0.491 0.000 2.057 42 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 42 K C 2.191 178.622 176.600 -0.282 0.000 1.049 42 K CA 1.572 57.652 56.287 -0.344 0.000 0.931 42 K CB -0.334 32.028 32.500 -0.230 0.000 0.714 42 K HN 0.430 nan 8.250 nan 0.000 0.440 43 A N 1.521 124.167 122.820 -0.290 0.000 1.933 43 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 43 A C 1.877 179.317 177.584 -0.239 0.000 1.175 43 A CA 1.392 53.297 52.037 -0.219 0.000 0.628 43 A CB -0.304 18.580 19.000 -0.194 0.000 0.814 43 A HN 0.182 nan 8.150 nan 0.000 0.444 44 K N -0.041 120.130 120.400 -0.383 0.000 2.057 44 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 44 K C 1.881 178.355 176.600 -0.210 0.000 1.049 44 K CA 1.169 57.263 56.287 -0.323 0.000 0.931 44 K CB -0.751 31.466 32.500 -0.472 0.000 0.714 44 K HN 0.555 nan 8.250 nan 0.000 0.440 45 L N 1.144 122.204 121.223 -0.272 0.000 2.056 45 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 45 L C 2.011 178.939 176.870 0.097 0.000 1.078 45 L CA 1.135 55.892 54.840 -0.139 0.000 0.749 45 L CB -0.440 41.430 42.059 -0.315 0.000 0.901 45 L HN 0.088 nan 8.230 nan 0.000 0.433 46 D N 0.325 120.733 120.400 0.013 0.000 2.117 46 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 46 D C 2.229 178.573 176.300 0.073 0.000 0.987 46 D CA 1.575 55.613 54.000 0.063 0.000 0.829 46 D CB -0.012 40.790 40.800 0.004 0.000 0.961 46 D HN 0.316 nan 8.370 nan 0.000 0.460 47 A N 0.687 123.525 122.820 0.029 0.000 2.015 47 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 47 A C 2.174 179.809 177.584 0.084 0.000 1.163 47 A CA 1.720 53.778 52.037 0.034 0.000 0.646 47 A CB -0.342 18.654 19.000 -0.005 0.000 0.806 47 A HN 0.222 nan 8.150 nan 0.000 0.448 48 A N -2.106 120.800 122.820 0.142 0.000 2.208 48 A HA 0.413 4.733 4.320 -0.001 0.000 0.209 48 A C 1.729 179.507 177.584 0.323 0.000 1.161 48 A CA 1.320 53.491 52.037 0.223 0.000 0.782 48 A CB -0.570 18.584 19.000 0.257 0.000 0.816 48 A HN 1.760 nan 8.150 nan 0.000 0.477 49 G N -2.836 106.128 108.800 0.272 0.000 2.192 49 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.193 49 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.193 49 G C -0.015 174.963 174.900 0.129 0.000 0.999 49 G CA -0.095 45.102 45.100 0.163 0.000 0.659 49 G HN 0.324 nan 8.290 nan 0.000 0.503 50 Y N 2.078 122.556 120.300 0.296 0.000 2.457 50 Y HA 0.411 4.961 4.550 -0.001 0.000 0.341 50 Y C 1.609 177.602 175.900 0.155 0.000 1.240 50 Y CA 1.031 59.307 58.100 0.292 0.000 1.437 50 Y CB 0.789 39.413 38.460 0.274 0.000 1.328 50 Y HN 0.211 nan 8.280 nan 0.000 0.588 51 T N -0.424 114.301 114.554 0.286 0.000 2.727 51 T HA 0.397 4.747 4.350 -0.001 0.000 0.298 51 T C -0.091 174.759 174.700 0.250 0.000 0.942 51 T CA -0.950 61.273 62.100 0.205 0.000 0.997 51 T CB -0.091 68.864 68.868 0.145 0.000 0.917 51 T HN 0.654 nan 8.240 nan 0.000 0.487 52 T N 0.818 115.488 114.554 0.193 0.000 2.902 52 T HA 0.660 5.009 4.350 -0.001 0.000 0.283 52 T C -0.271 174.522 174.700 0.154 0.000 1.009 52 T CA -0.786 61.419 62.100 0.175 0.000 1.051 52 T CB 1.507 70.437 68.868 0.103 0.000 0.999 52 T HN 0.564 nan 8.240 nan 0.000 0.474 53 T N 2.855 117.515 114.554 0.176 0.000 2.848 53 T HA 0.484 4.834 4.350 -0.001 0.000 0.285 53 T C -0.920 173.899 174.700 0.197 0.000 0.995 53 T CA -0.655 61.556 62.100 0.185 0.000 0.970 53 T CB 1.335 70.338 68.868 0.225 0.000 0.976 53 T HN 0.639 nan 8.240 nan 0.000 0.441 54 L N 3.739 125.072 121.223 0.183 0.000 2.260 54 L HA 0.434 4.774 4.340 -0.001 0.000 0.289 54 L C 0.130 177.171 176.870 0.284 0.000 1.057 54 L CA -0.113 54.861 54.840 0.225 0.000 0.811 54 L CB 0.994 43.152 42.059 0.165 0.000 1.184 54 L HN 0.646 nan 8.230 nan 0.000 0.429 55 Q N 4.490 124.502 119.800 0.354 0.000 2.368 55 Q HA 0.333 4.673 4.340 -0.001 0.000 0.256 55 Q C -1.071 175.110 176.000 0.301 0.000 0.980 55 Q CA -0.497 55.535 55.803 0.383 0.000 0.887 55 Q CB 0.827 29.882 28.738 0.529 0.000 1.221 55 Q HN 0.651 nan 8.270 nan 0.000 0.458 56 Q N 3.413 123.298 119.800 0.142 0.000 2.230 56 Q HA 0.499 4.839 4.340 -0.001 0.000 0.248 56 Q C -0.852 174.976 176.000 -0.288 0.000 0.915 56 Q CA -0.417 55.289 55.803 -0.162 0.000 0.900 56 Q CB 1.124 29.768 28.738 -0.158 0.000 1.229 56 Q HN 0.580 nan 8.270 nan 0.000 0.439 57 F N -2.433 117.204 119.950 -0.520 0.000 2.685 57 F HA 0.677 5.204 4.527 -0.001 0.000 0.315 57 F C -0.931 174.669 175.800 -0.333 0.000 1.126 57 F CA -1.062 56.534 58.000 -0.673 0.000 0.950 57 F CB 1.439 39.670 39.000 -1.282 0.000 1.360 57 F HN 0.173 nan 8.300 nan 0.000 0.469 58 T N 1.255 115.813 114.554 0.006 0.000 2.812 58 T HA 0.611 4.960 4.350 -0.001 0.000 0.282 58 T C -1.181 173.617 174.700 0.163 0.000 0.990 58 T CA -0.641 61.474 62.100 0.025 0.000 0.960 58 T CB 1.295 70.167 68.868 0.008 0.000 0.948 58 T HN 0.790 nan 8.240 nan 0.000 0.438 59 S N 1.499 117.315 115.700 0.193 0.000 2.575 59 S HA 0.591 5.061 4.470 -0.001 0.000 0.278 59 S C 0.797 175.501 174.600 0.173 0.000 1.139 59 S CA 0.329 58.617 58.200 0.147 0.000 0.954 59 S CB 0.917 64.158 63.200 0.068 0.000 1.054 59 S HN 1.317 nan 8.310 nan 0.000 0.483 60 G N 2.442 111.298 108.800 0.093 0.000 2.198 60 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.260 60 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.260 60 G C 1.286 176.234 174.900 0.081 0.000 1.025 60 G CA 0.846 46.000 45.100 0.089 0.000 0.769 60 G HN 2.209 nan 8.290 nan 0.000 0.507 61 G N -2.299 106.538 108.800 0.062 0.000 2.168 61 G HA2 0.214 4.174 3.960 -0.001 0.000 0.263 61 G HA3 0.214 4.174 3.960 -0.001 0.000 0.263 61 G C 0.578 175.487 174.900 0.014 0.000 0.977 61 G CA 1.326 46.445 45.100 0.032 0.000 0.659 61 G HN 2.413 nan 8.290 nan 0.000 0.533 62 A N -0.494 122.345 122.820 0.032 0.000 2.386 62 A HA 0.837 5.157 4.320 -0.001 0.000 0.311 62 A C 0.191 177.700 177.584 -0.125 0.000 1.068 62 A CA 0.379 52.377 52.037 -0.066 0.000 0.743 62 A CB 1.225 20.127 19.000 -0.163 0.000 1.258 62 A HN 0.686 nan 8.150 nan 0.000 0.429 63 T N 1.638 116.056 114.554 -0.226 0.000 2.870 63 T HA 0.501 4.851 4.350 -0.001 0.000 0.300 63 T C 0.666 175.009 174.700 -0.594 0.000 0.989 63 T CA 0.735 62.595 62.100 -0.399 0.000 1.139 63 T CB 0.957 69.589 68.868 -0.393 0.000 0.920 63 T HN 1.001 nan 8.240 nan 0.000 0.537 64 G N 1.457 109.700 108.800 -0.928 0.000 2.568 64 G HA2 0.694 4.654 3.960 -0.001 0.000 0.313 64 G HA3 0.694 4.654 3.960 -0.001 0.000 0.313 64 G C -1.882 172.126 174.900 -1.486 0.000 1.227 64 G CA -0.724 43.700 45.100 -1.127 0.000 0.979 64 G HN 0.625 nan 8.290 nan 0.000 0.486 65 Y N -0.444 119.671 120.300 -0.309 0.000 2.470 65 Y HA 0.404 4.954 4.550 -0.000 0.000 0.341 65 Y C -0.121 176.087 175.900 0.513 0.000 1.021 65 Y CA -1.235 56.930 58.100 0.109 0.000 1.025 65 Y CB 2.248 40.823 38.460 0.191 0.000 1.266 65 Y HN 0.327 nan 8.280 nan 0.000 0.448 66 N N 2.178 121.294 118.700 0.694 0.000 2.417 66 N HA 0.466 5.205 4.740 -0.001 0.000 0.300 66 N C -1.658 174.116 175.510 0.440 0.000 1.102 66 N CA -0.705 52.727 53.050 0.636 0.000 0.886 66 N CB 2.496 41.409 38.487 0.709 0.000 1.203 66 N HN 0.559 nan 8.380 nan 0.000 0.496 67 L N 2.928 124.355 121.223 0.339 0.000 2.280 67 L HA 0.524 4.863 4.340 -0.001 0.000 0.287 67 L C -1.165 175.861 176.870 0.261 0.000 1.023 67 L CA -0.450 54.543 54.840 0.255 0.000 0.819 67 L CB 0.491 42.644 42.059 0.157 0.000 1.212 67 L HN 0.340 nan 8.230 nan 0.000 0.420 68 I N 4.971 125.683 120.570 0.237 0.000 2.404 68 I HA 0.665 4.834 4.170 -0.001 0.000 0.293 68 I C 0.027 176.308 176.117 0.274 0.000 0.992 68 I CA -0.741 60.690 61.300 0.218 0.000 1.149 68 I CB 1.272 39.426 38.000 0.257 0.000 1.315 68 I HN 0.758 nan 8.210 nan 0.000 0.446 69 A N 6.683 129.700 122.820 0.329 0.000 2.375 69 A HA 0.547 4.867 4.320 -0.001 0.000 0.291 69 A C -0.595 177.302 177.584 0.522 0.000 1.160 69 A CA -0.740 51.532 52.037 0.391 0.000 0.747 69 A CB 0.647 19.808 19.000 0.269 0.000 1.170 69 A HN 0.720 nan 8.150 nan 0.000 0.458 70 N N 2.260 121.274 118.700 0.524 0.000 2.426 70 N HA 0.149 4.889 4.740 -0.001 0.000 0.275 70 N C -1.006 174.824 175.510 0.534 0.000 1.019 70 N CA -0.140 53.205 53.050 0.493 0.000 0.941 70 N CB 1.524 40.297 38.487 0.477 0.000 1.123 70 N HN 0.851 nan 8.380 nan 0.000 0.486 71 W N 5.016 126.374 121.300 0.096 0.000 2.358 71 W HA 0.248 4.907 4.660 -0.001 0.000 0.307 71 W C -2.507 173.992 176.519 -0.034 0.000 1.203 71 W CA -1.567 55.664 57.345 -0.189 0.000 1.279 71 W CB 0.833 30.159 29.460 -0.223 0.000 1.264 71 W HN 0.320 nan 8.180 nan 0.000 0.474 72 P HA 0.169 nan 4.420 nan 0.000 0.265 72 P C 0.155 177.242 177.300 -0.355 0.000 1.193 72 P CA 1.249 64.172 63.100 -0.295 0.000 0.765 72 P CB 0.746 32.209 31.700 -0.396 0.000 0.823 73 G N 1.120 109.856 108.800 -0.106 0.000 2.498 73 G HA2 0.455 4.415 3.960 -0.001 0.000 0.651 73 G HA3 0.455 4.415 3.960 -0.001 0.000 0.651 73 G C -0.209 174.725 174.900 0.058 0.000 1.284 73 G CA 0.125 45.169 45.100 -0.093 0.000 0.950 73 G HN 0.986 nan 8.290 nan 0.000 0.511 74 G N -0.912 107.884 108.800 -0.007 0.000 2.795 74 G HA2 0.361 4.320 3.960 -0.001 0.000 0.664 74 G HA3 0.361 4.320 3.960 -0.001 0.000 0.664 74 G C -0.309 174.608 174.900 0.030 0.000 1.381 74 G CA 0.856 45.968 45.100 0.021 0.000 0.853 74 G HN 2.027 nan 8.290 nan 0.000 0.545 75 D N 1.133 121.549 120.400 0.027 0.000 2.358 75 D HA 0.331 4.971 4.640 -0.001 0.000 0.258 75 D C -0.111 176.201 176.300 0.021 0.000 1.223 75 D CA -1.541 52.467 54.000 0.013 0.000 0.886 75 D CB 1.187 41.995 40.800 0.012 0.000 1.120 75 D HN 0.099 nan 8.370 nan 0.000 0.482 76 P HA -0.088 nan 4.420 nan 0.000 0.225 76 P C 0.441 177.737 177.300 -0.006 0.000 1.148 76 P CA 0.619 63.684 63.100 -0.057 0.000 0.779 76 P CB 0.427 32.077 31.700 -0.084 0.000 0.780 77 N N -0.075 118.629 118.700 0.007 0.000 2.336 77 N HA 0.035 4.775 4.740 -0.001 0.000 0.189 77 N C 0.192 175.723 175.510 0.036 0.000 1.113 77 N CA 0.480 53.541 53.050 0.019 0.000 0.858 77 N CB 0.266 38.759 38.487 0.011 0.000 0.970 77 N HN 0.305 nan 8.380 nan 0.000 0.471 78 K N 0.857 121.285 120.400 0.047 0.000 2.675 78 K HA 0.346 4.666 4.320 -0.001 0.000 0.224 78 K C -1.173 175.472 176.600 0.075 0.000 1.003 78 K CA -0.283 56.034 56.287 0.051 0.000 1.034 78 K CB 2.278 34.797 32.500 0.032 0.000 1.218 78 K HN -0.256 nan 8.250 nan 0.000 0.507 79 V N 3.719 123.691 119.914 0.097 0.000 2.394 79 V HA 0.322 4.441 4.120 -0.001 0.000 0.282 79 V C -0.501 175.630 176.094 0.061 0.000 1.031 79 V CA -0.915 61.461 62.300 0.126 0.000 0.881 79 V CB 1.341 33.285 31.823 0.201 0.000 0.982 79 V HN 0.502 nan 8.190 nan 0.000 0.451 80 L N 6.209 127.421 121.223 -0.019 0.000 2.296 80 L HA 0.663 5.003 4.340 -0.001 0.000 0.286 80 L C -0.369 176.412 176.870 -0.148 0.000 1.023 80 L CA 0.069 54.866 54.840 -0.072 0.000 0.812 80 L CB 1.293 43.286 42.059 -0.111 0.000 1.223 80 L HN 0.762 nan 8.230 nan 0.000 0.421 81 M N 4.428 123.972 119.600 -0.093 0.000 2.578 81 M HA 0.848 5.327 4.480 -0.001 0.000 0.321 81 M C -1.099 175.081 176.300 -0.200 0.000 1.182 81 M CA -0.400 54.831 55.300 -0.114 0.000 0.965 81 M CB 1.866 34.536 32.600 0.117 0.000 1.694 81 M HN 0.758 nan 8.290 nan 0.000 0.461 82 A N 2.209 124.881 122.820 -0.246 0.000 2.486 82 A HA 0.932 5.252 4.320 -0.001 0.000 0.300 82 A C -0.835 176.692 177.584 -0.095 0.000 1.048 82 A CA -0.291 51.641 52.037 -0.175 0.000 0.696 82 A CB 1.677 20.718 19.000 0.069 0.000 1.278 82 A HN 0.979 nan 8.150 nan 0.000 0.405 83 G N -0.827 107.946 108.800 -0.045 0.000 2.645 83 G HA2 0.928 4.887 3.960 -0.001 0.000 0.292 83 G HA3 0.928 4.887 3.960 -0.001 0.000 0.292 83 G C -1.055 173.910 174.900 0.108 0.000 1.415 83 G CA 0.136 45.190 45.100 -0.078 0.000 0.785 83 G HN 2.182 nan 8.290 nan 0.000 0.483 84 A N -0.147 122.640 122.820 -0.054 0.000 2.555 84 A HA 0.675 4.995 4.320 -0.001 0.000 0.297 84 A C -0.746 177.003 177.584 0.275 0.000 1.060 84 A CA -0.576 51.561 52.037 0.166 0.000 0.710 84 A CB 0.500 19.529 19.000 0.048 0.000 1.282 84 A HN 2.034 nan 8.150 nan 0.000 0.399 85 H N 0.545 119.879 119.070 0.441 0.000 2.652 85 H HA 0.548 5.104 4.556 -0.000 0.000 0.349 85 H C 0.259 175.836 175.328 0.414 0.000 1.099 85 H CA -0.420 55.910 56.048 0.470 0.000 1.417 85 H CB 0.809 30.827 29.762 0.427 0.000 1.457 85 H HN 0.518 nan 8.280 nan 0.000 0.568 86 L N 1.739 123.298 121.223 0.560 0.000 2.616 86 L HA 0.151 4.491 4.340 -0.001 0.000 0.229 86 L C -0.232 177.004 176.870 0.610 0.000 1.110 86 L CA 0.084 55.241 54.840 0.529 0.000 0.884 86 L CB -0.384 42.023 42.059 0.580 0.000 1.115 86 L HN 0.932 nan 8.230 nan 0.000 0.481 87 D N -0.488 120.270 120.400 0.596 0.000 2.312 87 D HA 0.272 4.911 4.640 -0.001 0.000 0.248 87 D C -0.047 176.490 176.300 0.396 0.000 1.086 87 D CA -0.119 54.132 54.000 0.418 0.000 0.948 87 D CB 1.388 42.242 40.800 0.090 0.000 1.162 87 D HN 0.166 nan 8.370 nan 0.000 0.446 88 S N -0.358 115.505 115.700 0.272 0.000 2.704 88 S HA 0.566 5.035 4.470 -0.001 0.000 0.305 88 S C 0.526 175.182 174.600 0.095 0.000 1.107 88 S CA -0.715 57.604 58.200 0.199 0.000 0.993 88 S CB 1.119 64.411 63.200 0.153 0.000 1.110 88 S HN 0.641 nan 8.310 nan 0.000 0.534 89 V N 0.292 120.202 119.914 -0.007 0.000 3.287 89 V HA 0.320 4.440 4.120 -0.001 0.000 0.306 89 V C 1.337 177.417 176.094 -0.024 0.000 1.103 89 V CA 0.242 62.479 62.300 -0.105 0.000 1.159 89 V CB 0.206 31.842 31.823 -0.310 0.000 1.036 89 V HN 1.262 nan 8.190 nan 0.000 0.487 90 S N -0.290 115.393 115.700 -0.029 0.000 2.603 90 S HA -0.061 4.409 4.470 -0.001 0.000 0.220 90 S C 1.492 176.093 174.600 0.002 0.000 0.967 90 S CA 0.536 58.738 58.200 0.003 0.000 0.920 90 S CB -0.645 62.559 63.200 0.007 0.000 0.773 90 S HN 1.093 nan 8.310 nan 0.000 0.529 91 S N 0.731 116.424 115.700 -0.012 0.000 2.481 91 S HA 0.466 4.936 4.470 -0.001 0.000 0.231 91 S C 1.031 175.642 174.600 0.019 0.000 0.996 91 S CA 0.194 58.395 58.200 0.003 0.000 0.942 91 S CB -0.149 63.050 63.200 -0.001 0.000 0.768 91 S HN 0.870 nan 8.310 nan 0.000 0.520 92 G N -0.297 108.520 108.800 0.028 0.000 2.561 92 G HA2 0.564 4.523 3.960 -0.001 0.000 0.310 92 G HA3 0.564 4.523 3.960 -0.001 0.000 0.310 92 G C 0.124 175.055 174.900 0.052 0.000 1.292 92 G CA -0.239 44.885 45.100 0.040 0.000 0.811 92 G HN 0.178 nan 8.290 nan 0.000 0.482 93 A N -1.104 121.749 122.820 0.054 0.000 2.169 93 A HA 0.472 4.792 4.320 -0.001 0.000 0.212 93 A C 1.948 179.580 177.584 0.081 0.000 1.153 93 A CA 1.594 53.665 52.037 0.057 0.000 0.756 93 A CB -0.794 18.229 19.000 0.040 0.000 0.813 93 A HN 2.727 nan 8.150 nan 0.000 0.471 94 G N 0.034 108.893 108.800 0.098 0.000 2.338 94 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.296 94 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.296 94 G C 0.554 175.523 174.900 0.115 0.000 1.040 94 G CA 0.388 45.567 45.100 0.132 0.000 1.004 94 G HN 0.266 nan 8.290 nan 0.000 0.509 95 I N 0.185 120.812 120.570 0.094 0.000 2.193 95 I HA -0.076 4.093 4.170 -0.001 0.000 0.240 95 I C 2.428 178.597 176.117 0.086 0.000 1.084 95 I CA 1.896 63.241 61.300 0.076 0.000 1.365 95 I CB -0.969 37.064 38.000 0.054 0.000 1.064 95 I HN 0.411 nan 8.210 nan 0.000 0.410 96 N N 0.679 119.439 118.700 0.100 0.000 2.171 96 N HA -0.150 4.589 4.740 -0.001 0.000 0.184 96 N C 0.394 175.988 175.510 0.140 0.000 1.021 96 N CA 0.991 54.104 53.050 0.106 0.000 0.854 96 N CB 0.032 38.579 38.487 0.101 0.000 0.994 96 N HN 0.124 nan 8.380 nan 0.000 0.426 97 D N -0.292 120.224 120.400 0.192 0.000 2.477 97 D HA 0.227 4.867 4.640 -0.001 0.000 0.239 97 D C -1.131 175.289 176.300 0.201 0.000 1.102 97 D CA -0.268 53.884 54.000 0.253 0.000 0.901 97 D CB -0.399 40.654 40.800 0.422 0.000 1.026 97 D HN 0.113 nan 8.370 nan 0.000 0.515 98 N N 1.778 120.501 118.700 0.039 0.000 2.622 98 N HA 0.225 4.965 4.740 -0.001 0.000 0.304 98 N C 1.320 176.835 175.510 0.008 0.000 1.844 98 N CA -0.177 52.832 53.050 -0.069 0.000 0.886 98 N CB 0.501 38.684 38.487 -0.506 0.000 1.366 98 N HN 0.345 nan 8.380 nan 0.000 0.491 99 G N -0.377 108.464 108.800 0.069 0.000 2.442 99 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 99 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 99 G C 1.551 176.505 174.900 0.090 0.000 1.141 99 G CA 1.367 46.518 45.100 0.086 0.000 0.763 99 G HN 0.496 nan 8.290 nan 0.000 0.554 100 S N 0.733 116.482 115.700 0.081 0.000 2.353 100 S HA -0.006 4.464 4.470 -0.001 0.000 0.222 100 S C 2.498 177.149 174.600 0.085 0.000 1.035 100 S CA 1.751 59.997 58.200 0.077 0.000 1.025 100 S CB -1.060 62.182 63.200 0.070 0.000 0.902 100 S HN 0.456 nan 8.310 nan 0.000 0.440 101 G N 0.897 109.760 108.800 0.105 0.000 2.408 101 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.217 101 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.217 101 G C 1.615 176.583 174.900 0.112 0.000 1.150 101 G CA 0.860 46.040 45.100 0.133 0.000 0.776 101 G HN 0.570 nan 8.290 nan 0.000 0.542 102 S N 1.029 116.822 115.700 0.154 0.000 2.370 102 S HA -0.065 4.405 4.470 -0.001 0.000 0.226 102 S C 2.756 177.531 174.600 0.291 0.000 1.033 102 S CA 1.300 59.685 58.200 0.309 0.000 1.011 102 S CB -0.334 63.069 63.200 0.338 0.000 0.852 102 S HN 0.574 nan 8.310 nan 0.000 0.457 103 A N 1.235 124.149 122.820 0.157 0.000 1.929 103 A HA 0.240 4.559 4.320 -0.001 0.000 0.216 103 A C 2.317 179.960 177.584 0.099 0.000 1.176 103 A CA 1.502 53.618 52.037 0.132 0.000 0.628 103 A CB -0.919 18.190 19.000 0.182 0.000 0.816 103 A HN 0.502 nan 8.150 nan 0.000 0.444 104 A N -0.509 122.328 122.820 0.029 0.000 1.898 104 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 104 A C 2.192 179.682 177.584 -0.158 0.000 1.181 104 A CA 1.681 53.669 52.037 -0.080 0.000 0.620 104 A CB -0.812 18.089 19.000 -0.166 0.000 0.819 104 A HN 0.353 nan 8.150 nan 0.000 0.442 105 V N -0.157 119.667 119.914 -0.149 0.000 2.358 105 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 105 V C 2.485 178.530 176.094 -0.081 0.000 1.047 105 V CA 1.846 64.034 62.300 -0.187 0.000 1.035 105 V CB -0.790 30.879 31.823 -0.258 0.000 0.658 105 V HN 0.601 nan 8.190 nan 0.000 0.452 106 L N 0.615 121.929 121.223 0.152 0.000 2.017 106 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 106 L C 2.356 179.106 176.870 -0.201 0.000 1.073 106 L CA 2.312 57.126 54.840 -0.044 0.000 0.745 106 L CB -0.753 41.093 42.059 -0.356 0.000 0.894 106 L HN 0.357 nan 8.230 nan 0.000 0.432 107 E N -1.004 119.148 120.200 -0.080 0.000 2.150 107 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 107 E C 1.987 178.543 176.600 -0.074 0.000 0.985 107 E CA 1.590 57.997 56.400 0.012 0.000 0.814 107 E CB -0.304 29.462 29.700 0.109 0.000 0.752 107 E HN 0.547 nan 8.360 nan 0.000 0.466 108 T N 0.019 114.494 114.554 -0.133 0.000 2.708 108 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 108 T C 1.802 176.382 174.700 -0.200 0.000 1.037 108 T CA 1.470 63.514 62.100 -0.093 0.000 1.146 108 T CB -0.478 68.344 68.868 -0.076 0.000 0.865 108 T HN 0.342 nan 8.240 nan 0.000 0.435 109 A N 1.279 123.736 122.820 -0.605 0.000 1.908 109 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 109 A C 2.299 179.716 177.584 -0.277 0.000 1.181 109 A CA 1.264 52.811 52.037 -0.817 0.000 0.627 109 A CB -0.860 17.346 19.000 -1.324 0.000 0.818 109 A HN 0.486 nan 8.150 nan 0.000 0.445 110 L N -0.912 120.190 121.223 -0.202 0.000 2.093 110 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 110 L C 3.070 179.929 176.870 -0.019 0.000 1.085 110 L CA 0.934 55.736 54.840 -0.063 0.000 0.755 110 L CB -0.587 41.447 42.059 -0.041 0.000 0.904 110 L HN 0.439 nan 8.230 nan 0.000 0.435 111 A N -0.188 122.636 122.820 0.007 0.000 1.933 111 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 111 A C 2.362 180.077 177.584 0.218 0.000 1.175 111 A CA 1.640 53.732 52.037 0.093 0.000 0.628 111 A CB -0.767 18.284 19.000 0.085 0.000 0.814 111 A HN 0.191 nan 8.150 nan 0.000 0.444 112 V N -0.462 119.539 119.914 0.144 0.000 2.287 112 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 112 V C 2.840 178.823 176.094 -0.186 0.000 1.053 112 V CA 2.412 64.678 62.300 -0.058 0.000 1.027 112 V CB -0.777 30.750 31.823 -0.494 0.000 0.646 112 V HN 0.678 nan 8.190 nan 0.000 0.447 113 S N -0.533 114.963 115.700 -0.340 0.000 2.368 113 S HA -0.237 4.232 4.470 -0.001 0.000 0.224 113 S C 2.241 176.895 174.600 0.090 0.000 1.029 113 S CA 1.784 59.907 58.200 -0.128 0.000 0.988 113 S CB -0.359 62.813 63.200 -0.046 0.000 0.838 113 S HN 0.548 nan 8.310 nan 0.000 0.462 114 R N 0.408 120.950 120.500 0.070 0.000 2.120 114 R HA 0.000 4.340 4.340 -0.001 0.000 0.234 114 R C 1.999 178.365 176.300 0.110 0.000 1.123 114 R CA 1.345 57.495 56.100 0.083 0.000 0.975 114 R CB -0.500 29.831 30.300 0.052 0.000 0.866 114 R HN 0.452 nan 8.270 nan 0.000 0.446 115 A N -0.147 122.769 122.820 0.159 0.000 2.208 115 A HA 0.187 4.506 4.320 -0.001 0.000 0.209 115 A C 1.277 179.002 177.584 0.235 0.000 1.161 115 A CA 0.675 52.831 52.037 0.198 0.000 0.782 115 A CB -0.192 19.000 19.000 0.320 0.000 0.816 115 A HN 0.542 nan 8.150 nan 0.000 0.477 116 G N -1.507 107.437 108.800 0.240 0.000 2.249 116 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.273 116 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.273 116 G C -0.052 175.048 174.900 0.333 0.000 1.036 116 G CA 0.433 45.691 45.100 0.264 0.000 0.824 116 G HN 0.799 nan 8.290 nan 0.000 0.504 117 Y N 0.328 120.743 120.300 0.191 0.000 2.359 117 Y HA 0.495 5.045 4.550 -0.001 0.000 0.330 117 Y C 0.543 176.562 175.900 0.198 0.000 1.143 117 Y CA -0.941 57.236 58.100 0.128 0.000 1.318 117 Y CB 1.055 39.487 38.460 -0.047 0.000 1.234 117 Y HN 0.328 nan 8.280 nan 0.000 0.522 118 Q N 9.142 128.854 119.800 -0.148 0.000 2.626 118 Q HA 0.380 4.720 4.340 -0.001 0.000 0.239 118 Q C -2.658 172.980 176.000 -0.603 0.000 1.101 118 Q CA -2.306 53.345 55.803 -0.252 0.000 0.918 118 Q CB 0.570 29.265 28.738 -0.071 0.000 1.151 118 Q HN 0.438 nan 8.270 nan 0.000 0.531 119 P HA 0.030 nan 4.420 nan 0.000 0.271 119 P C -0.272 176.849 177.300 -0.297 0.000 1.218 119 P CA -0.058 62.551 63.100 -0.819 0.000 0.780 119 P CB 1.067 32.330 31.700 -0.728 0.000 0.901 120 D N 0.957 121.264 120.400 -0.156 0.000 2.117 120 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 120 D C 0.499 176.769 176.300 -0.049 0.000 0.987 120 D CA 1.512 55.470 54.000 -0.070 0.000 0.829 120 D CB 0.069 40.854 40.800 -0.024 0.000 0.961 120 D HN 0.439 nan 8.370 nan 0.000 0.460 121 K N 0.573 120.941 120.400 -0.053 0.000 2.218 121 K HA 0.132 4.452 4.320 -0.001 0.000 0.276 121 K C -0.048 176.544 176.600 -0.014 0.000 1.022 121 K CA -0.532 55.744 56.287 -0.018 0.000 0.946 121 K CB 1.016 33.501 32.500 -0.024 0.000 1.000 121 K HN 0.078 nan 8.250 nan 0.000 0.468 122 H N 2.023 121.068 119.070 -0.042 0.000 2.964 122 H HA 0.045 4.601 4.556 -0.001 0.000 0.328 122 H C -0.879 174.434 175.328 -0.025 0.000 1.030 122 H CA -0.122 55.913 56.048 -0.021 0.000 1.445 122 H CB 0.321 30.083 29.762 -0.000 0.000 1.449 122 H HN 0.210 nan 8.280 nan 0.000 0.581 123 L N 5.724 126.603 121.223 -0.573 0.000 2.307 123 L HA 0.437 4.777 4.340 -0.001 0.000 0.282 123 L C -0.340 176.183 176.870 -0.578 0.000 1.051 123 L CA -0.116 54.420 54.840 -0.507 0.000 0.804 123 L CB 0.881 42.748 42.059 -0.320 0.000 1.197 123 L HN 0.783 nan 8.230 nan 0.000 0.431 124 R N 3.897 124.113 120.500 -0.473 0.000 2.514 124 R HA 0.496 4.836 4.340 -0.001 0.000 0.296 124 R C -1.766 174.301 176.300 -0.388 0.000 1.012 124 R CA -0.472 55.505 56.100 -0.205 0.000 0.897 124 R CB 0.932 31.264 30.300 0.053 0.000 1.184 124 R HN 0.445 nan 8.270 nan 0.000 0.440 125 F N 1.982 121.911 119.950 -0.034 0.000 2.470 125 F HA 0.758 5.285 4.527 -0.001 0.000 0.329 125 F C 0.305 175.865 175.800 -0.399 0.000 1.072 125 F CA -0.611 57.222 58.000 -0.278 0.000 0.989 125 F CB 2.328 41.135 39.000 -0.322 0.000 1.193 125 F HN 0.570 nan 8.300 nan 0.000 0.481 126 A N 2.146 124.574 122.820 -0.654 0.000 2.449 126 A HA 0.654 4.974 4.320 -0.001 0.000 0.302 126 A C -1.967 174.863 177.584 -1.256 0.000 1.048 126 A CA -0.601 50.910 52.037 -0.877 0.000 0.708 126 A CB 1.222 19.377 19.000 -1.409 0.000 1.274 126 A HN 0.778 nan 8.150 nan 0.000 0.410 127 W N 2.342 123.312 121.300 -0.550 0.000 2.362 127 W HA 0.382 5.041 4.660 -0.001 0.000 0.316 127 W C -1.349 175.085 176.519 -0.142 0.000 1.024 127 W CA -0.684 56.481 57.345 -0.299 0.000 1.270 127 W CB 1.326 30.737 29.460 -0.081 0.000 1.273 127 W HN 0.751 nan 8.180 nan 0.000 0.424 128 W N 2.055 123.611 121.300 0.428 0.000 2.315 128 W HA 0.502 5.162 4.660 -0.000 0.000 0.316 128 W C 0.881 177.679 176.519 0.465 0.000 1.211 128 W CA -0.481 57.103 57.345 0.399 0.000 1.201 128 W CB 0.850 30.485 29.460 0.293 0.000 1.184 128 W HN 0.339 nan 8.180 nan 0.000 0.544 129 G N 0.919 110.151 108.800 0.721 0.000 2.476 129 G HA2 0.458 4.417 3.960 -0.001 0.000 0.286 129 G HA3 0.458 4.417 3.960 -0.001 0.000 0.286 129 G C 0.478 175.547 174.900 0.281 0.000 1.177 129 G CA -0.212 45.124 45.100 0.393 0.000 0.870 129 G HN 1.367 nan 8.290 nan 0.000 0.528 130 A N -0.290 122.558 122.820 0.047 0.000 2.832 130 A HA -0.180 4.140 4.320 -0.001 0.000 0.280 130 A C 1.643 179.179 177.584 -0.080 0.000 1.464 130 A CA 1.464 53.467 52.037 -0.058 0.000 0.804 130 A CB -1.647 17.264 19.000 -0.148 0.000 1.020 130 A HN 0.809 nan 8.150 nan 0.000 0.563 131 E N 0.146 120.320 120.200 -0.043 0.000 2.110 131 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 131 E C 1.451 177.924 176.600 -0.211 0.000 0.988 131 E CA 1.526 57.818 56.400 -0.180 0.000 0.804 131 E CB -0.078 29.370 29.700 -0.419 0.000 0.745 131 E HN 0.774 nan 8.360 nan 0.000 0.458 132 E N 0.164 120.260 120.200 -0.173 0.000 2.409 132 E HA -0.109 4.240 4.350 -0.001 0.000 0.198 132 E C 1.677 178.212 176.600 -0.107 0.000 1.024 132 E CA 0.254 56.576 56.400 -0.130 0.000 0.861 132 E CB 0.027 29.662 29.700 -0.107 0.000 0.788 132 E HN 0.224 nan 8.360 nan 0.000 0.521 133 L N -0.595 120.557 121.223 -0.119 0.000 2.591 133 L HA 0.178 4.517 4.340 -0.001 0.000 0.228 133 L C 1.096 177.900 176.870 -0.111 0.000 1.133 133 L CA 0.676 55.447 54.840 -0.114 0.000 0.880 133 L CB 0.399 42.359 42.059 -0.166 0.000 1.033 133 L HN 0.150 nan 8.230 nan 0.000 0.450 134 G N -0.592 108.137 108.800 -0.118 0.000 2.441 134 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.139 134 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.139 134 G C 0.379 175.192 174.900 -0.146 0.000 1.067 134 G CA -0.346 44.685 45.100 -0.115 0.000 0.766 134 G HN 0.108 nan 8.290 nan 0.000 0.484 135 L N -1.411 119.715 121.223 -0.161 0.000 3.843 135 L HA -0.257 4.083 4.340 -0.001 0.000 0.411 135 L C 1.945 178.677 176.870 -0.230 0.000 1.205 135 L CA 0.467 55.191 54.840 -0.192 0.000 0.945 135 L CB -1.814 40.124 42.059 -0.201 0.000 1.929 135 L HN 0.405 nan 8.230 nan 0.000 0.934 136 I N 0.418 120.849 120.570 -0.232 0.000 2.252 136 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 136 I C 2.585 178.410 176.117 -0.487 0.000 1.102 136 I CA 2.186 63.296 61.300 -0.316 0.000 1.385 136 I CB -1.228 36.590 38.000 -0.303 0.000 1.064 136 I HN 0.492 nan 8.210 nan 0.000 0.414 137 G N 0.868 109.407 108.800 -0.434 0.000 2.404 137 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.215 137 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.215 137 G C 1.795 176.587 174.900 -0.180 0.000 1.174 137 G CA 1.175 46.041 45.100 -0.389 0.000 0.780 137 G HN 0.516 nan 8.290 nan 0.000 0.537 138 S N 0.721 116.176 115.700 -0.409 0.000 2.383 138 S HA -0.023 4.447 4.470 -0.001 0.000 0.227 138 S C 2.087 176.360 174.600 -0.545 0.000 1.026 138 S CA 1.430 59.095 58.200 -0.891 0.000 0.981 138 S CB -0.229 62.230 63.200 -1.235 0.000 0.818 138 S HN 0.411 nan 8.310 nan 0.000 0.472 139 K N 0.477 120.642 120.400 -0.392 0.000 2.063 139 K HA -0.017 4.303 4.320 -0.001 0.000 0.208 139 K C 1.832 178.281 176.600 -0.251 0.000 1.048 139 K CA 1.572 57.667 56.287 -0.320 0.000 0.928 139 K CB -0.432 31.917 32.500 -0.252 0.000 0.713 139 K HN 0.414 nan 8.250 nan 0.000 0.442 140 F N 0.571 120.315 119.950 -0.343 0.000 2.095 140 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 140 F C 2.262 177.979 175.800 -0.138 0.000 1.104 140 F CA 1.426 59.273 58.000 -0.255 0.000 1.232 140 F CB -0.390 38.382 39.000 -0.379 0.000 0.987 140 F HN 0.046 nan 8.300 nan 0.000 0.475 141 Y N 0.325 120.609 120.300 -0.026 0.000 2.097 141 Y HA -0.246 4.304 4.550 -0.001 0.000 0.282 141 Y C 2.268 178.025 175.900 -0.239 0.000 1.152 141 Y CA 2.269 60.367 58.100 -0.003 0.000 1.136 141 Y CB -0.816 37.762 38.460 0.196 0.000 0.975 141 Y HN -0.073 nan 8.280 nan 0.000 0.498 142 V N 0.931 120.607 119.914 -0.396 0.000 2.427 142 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 142 V C 1.793 177.624 176.094 -0.439 0.000 1.051 142 V CA 2.303 64.283 62.300 -0.534 0.000 1.048 142 V CB -0.820 30.601 31.823 -0.670 0.000 0.666 142 V HN 0.492 nan 8.190 nan 0.000 0.456 143 N N 0.501 118.956 118.700 -0.409 0.000 2.289 143 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 143 N C 1.245 176.511 175.510 -0.406 0.000 1.016 143 N CA 0.999 53.826 53.050 -0.371 0.000 0.872 143 N CB -0.088 38.185 38.487 -0.357 0.000 0.973 143 N HN 0.512 nan 8.380 nan 0.000 0.433 144 N N 0.531 118.923 118.700 -0.513 0.000 2.203 144 N HA 0.046 4.786 4.740 -0.001 0.000 0.207 144 N C -0.656 174.630 175.510 -0.374 0.000 1.130 144 N CA -0.088 52.687 53.050 -0.460 0.000 0.861 144 N CB 0.682 38.803 38.487 -0.610 0.000 1.005 144 N HN 0.111 nan 8.380 nan 0.000 0.507 145 L N 2.947 123.914 121.223 -0.426 0.000 2.278 145 L HA 0.394 4.734 4.340 -0.001 0.000 0.287 145 L C -2.376 174.363 176.870 -0.218 0.000 1.072 145 L CA -1.607 53.012 54.840 -0.369 0.000 0.819 145 L CB 0.631 42.395 42.059 -0.492 0.000 1.176 145 L HN -0.163 nan 8.230 nan 0.000 0.435 146 P HA 0.093 nan 4.420 nan 0.000 0.268 146 P C 0.486 177.737 177.300 -0.082 0.000 1.208 146 P CA 0.074 63.113 63.100 -0.102 0.000 0.777 146 P CB 0.662 32.321 31.700 -0.068 0.000 0.875 147 S N 1.612 117.270 115.700 -0.070 0.000 2.400 147 S HA -0.196 4.274 4.470 -0.001 0.000 0.232 147 S C 1.898 176.480 174.600 -0.029 0.000 1.025 147 S CA 1.633 59.802 58.200 -0.052 0.000 0.993 147 S CB -0.769 62.404 63.200 -0.046 0.000 0.808 147 S HN 0.619 nan 8.310 nan 0.000 0.478 148 A N 1.574 124.379 122.820 -0.026 0.000 1.969 148 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 148 A C 1.792 179.376 177.584 -0.000 0.000 1.169 148 A CA 1.447 53.477 52.037 -0.012 0.000 0.635 148 A CB -0.393 18.599 19.000 -0.013 0.000 0.810 148 A HN 0.426 nan 8.150 nan 0.000 0.445 149 D N -0.714 119.684 120.400 -0.004 0.000 2.194 149 D HA -0.056 4.583 4.640 -0.001 0.000 0.204 149 D C 2.113 178.440 176.300 0.046 0.000 0.964 149 D CA 0.605 54.618 54.000 0.022 0.000 0.846 149 D CB -0.217 40.592 40.800 0.016 0.000 0.962 149 D HN 0.425 nan 8.370 nan 0.000 0.490 150 R N 1.043 121.553 120.500 0.017 0.000 2.105 150 R HA -0.095 4.244 4.340 -0.001 0.000 0.239 150 R C 2.488 178.827 176.300 0.064 0.000 1.135 150 R CA 1.451 57.577 56.100 0.044 0.000 0.967 150 R CB -0.322 29.975 30.300 -0.006 0.000 0.861 150 R HN 0.144 nan 8.270 nan 0.000 0.442 151 S N 0.855 116.578 115.700 0.039 0.000 2.474 151 S HA -0.075 4.395 4.470 -0.001 0.000 0.235 151 S C 1.547 176.178 174.600 0.052 0.000 0.997 151 S CA 0.846 59.070 58.200 0.041 0.000 0.949 151 S CB 0.003 63.216 63.200 0.022 0.000 0.766 151 S HN 0.263 nan 8.310 nan 0.000 0.517 152 K N 0.525 120.961 120.400 0.060 0.000 2.459 152 K HA 0.256 4.575 4.320 -0.001 0.000 0.193 152 K C -0.056 176.600 176.600 0.093 0.000 1.030 152 K CA 0.067 56.394 56.287 0.067 0.000 1.026 152 K CB -0.180 32.356 32.500 0.061 0.000 0.809 152 K HN 0.420 nan 8.250 nan 0.000 0.504 153 L N 1.048 122.343 121.223 0.120 0.000 2.361 153 L HA 0.080 4.420 4.340 -0.001 0.000 0.278 153 L C 1.255 178.192 176.870 0.111 0.000 1.113 153 L CA -0.459 54.470 54.840 0.148 0.000 0.849 153 L CB 1.139 43.331 42.059 0.221 0.000 1.155 153 L HN 0.112 nan 8.230 nan 0.000 0.452 154 A N 3.315 126.186 122.820 0.085 0.000 2.016 154 A HA 0.398 4.718 4.320 -0.001 0.000 0.217 154 A C 0.963 178.582 177.584 0.058 0.000 1.162 154 A CA 0.996 53.068 52.037 0.059 0.000 0.662 154 A CB -0.020 19.000 19.000 0.034 0.000 0.812 154 A HN 0.813 nan 8.150 nan 0.000 0.450 155 G N -2.783 106.057 108.800 0.067 0.000 2.519 155 G HA2 0.418 4.378 3.960 -0.001 0.000 0.292 155 G HA3 0.418 4.378 3.960 -0.001 0.000 0.292 155 G C -1.871 173.062 174.900 0.055 0.000 1.507 155 G CA -0.395 44.739 45.100 0.055 0.000 0.806 155 G HN 0.508 nan 8.290 nan 0.000 0.523 156 Y N 1.171 121.405 120.300 -0.109 0.000 2.338 156 Y HA 0.731 5.281 4.550 -0.000 0.000 0.333 156 Y C -0.952 174.845 175.900 -0.171 0.000 0.968 156 Y CA -1.234 56.704 58.100 -0.269 0.000 1.123 156 Y CB 1.463 39.479 38.460 -0.740 0.000 1.165 156 Y HN 0.499 nan 8.280 nan 0.000 0.452 157 L N 6.170 126.807 121.223 -0.977 0.000 2.296 157 L HA 0.462 4.802 4.340 -0.001 0.000 0.286 157 L C -0.653 175.494 176.870 -1.204 0.000 1.023 157 L CA -0.731 53.639 54.840 -0.783 0.000 0.812 157 L CB 1.448 43.374 42.059 -0.221 0.000 1.223 157 L HN 0.646 nan 8.230 nan 0.000 0.421 158 N N 2.339 120.353 118.700 -1.143 0.000 2.361 158 N HA 0.616 5.356 4.740 -0.001 0.000 0.302 158 N C -1.575 173.291 175.510 -1.072 0.000 1.074 158 N CA -0.329 52.280 53.050 -0.735 0.000 0.850 158 N CB 1.254 39.655 38.487 -0.143 0.000 1.228 158 N HN 0.253 nan 8.380 nan 0.000 0.491 159 F N 1.184 121.098 119.950 -0.059 0.000 2.610 159 F HA 0.294 4.820 4.527 -0.001 0.000 0.355 159 F C -0.485 175.363 175.800 0.081 0.000 1.140 159 F CA -0.879 57.098 58.000 -0.038 0.000 1.037 159 F CB 1.444 40.412 39.000 -0.054 0.000 1.287 159 F HN 0.273 nan 8.300 nan 0.000 0.457 160 D N 5.567 126.111 120.400 0.240 0.000 2.402 160 D HA 0.519 5.159 4.640 -0.001 0.000 0.252 160 D C -0.463 176.038 176.300 0.336 0.000 1.294 160 D CA -0.216 53.954 54.000 0.283 0.000 0.948 160 D CB 0.865 41.874 40.800 0.349 0.000 1.202 160 D HN 0.579 nan 8.370 nan 0.000 0.561 161 M N 3.806 123.565 119.600 0.266 0.000 4.014 161 M HA -0.189 4.291 4.480 -0.001 0.000 0.157 161 M C 0.026 176.407 176.300 0.135 0.000 1.527 161 M CA 0.407 55.841 55.300 0.224 0.000 1.087 161 M CB -1.028 31.752 32.600 0.301 0.000 1.343 161 M HN 0.596 nan 8.290 nan 0.000 0.231 162 I N -2.036 118.577 120.570 0.072 0.000 4.160 162 I HA 0.534 4.703 4.170 -0.001 0.000 0.325 162 I C 0.925 177.023 176.117 -0.032 0.000 1.455 162 I CA 0.296 61.606 61.300 0.017 0.000 1.142 162 I CB 1.182 39.241 38.000 0.100 0.000 1.262 162 I HN 0.598 nan 8.210 nan 0.000 0.483 163 G N 0.859 109.640 108.800 -0.030 0.000 4.250 163 G HA2 0.288 4.248 3.960 -0.001 0.000 0.295 163 G HA3 0.288 4.248 3.960 -0.001 0.000 0.295 163 G C -0.041 174.826 174.900 -0.055 0.000 1.081 163 G CA -0.117 44.962 45.100 -0.035 0.000 0.854 163 G HN 0.223 nan 8.290 nan 0.000 0.524 164 S N 1.565 117.197 115.700 -0.113 0.000 2.552 164 S HA 0.112 4.582 4.470 -0.001 0.000 0.289 164 S C -1.339 173.230 174.600 -0.051 0.000 1.304 164 S CA -0.415 57.737 58.200 -0.079 0.000 1.063 164 S CB 1.768 64.888 63.200 -0.133 0.000 0.848 164 S HN 0.066 nan 8.310 nan 0.000 0.499 165 P HA -0.047 nan 4.420 nan 0.000 0.222 165 P C 0.378 177.684 177.300 0.010 0.000 1.147 165 P CA 0.953 64.057 63.100 0.006 0.000 0.790 165 P CB 0.116 31.830 31.700 0.023 0.000 0.780 166 N N -1.090 117.625 118.700 0.024 0.000 2.818 166 N HA 0.168 4.907 4.740 -0.001 0.000 0.301 166 N C -2.755 172.818 175.510 0.104 0.000 1.821 166 N CA -2.617 50.460 53.050 0.045 0.000 0.930 166 N CB 0.222 38.720 38.487 0.017 0.000 1.263 166 N HN -0.010 nan 8.380 nan 0.000 0.487 167 P HA 0.286 nan 4.420 nan 0.000 0.277 167 P C 0.239 177.312 177.300 -0.378 0.000 1.240 167 P CA -0.109 62.834 63.100 -0.261 0.000 0.798 167 P CB 1.453 32.818 31.700 -0.559 0.000 0.979 168 G N 0.739 109.089 108.800 -0.750 0.000 2.552 168 G HA2 0.531 4.490 3.960 -0.001 0.000 0.324 168 G HA3 0.531 4.490 3.960 -0.001 0.000 0.324 168 G C -1.679 171.863 174.900 -2.263 0.000 1.217 168 G CA -0.576 43.435 45.100 -1.815 0.000 0.989 168 G HN 0.377 nan 8.290 nan 0.000 0.490 169 Y N 0.047 118.831 120.300 -2.526 0.000 2.555 169 Y HA 0.447 4.997 4.550 -0.000 0.000 0.326 169 Y C -0.755 174.477 175.900 -1.114 0.000 0.984 169 Y CA -0.490 56.762 58.100 -1.414 0.000 1.298 169 Y CB 1.055 38.833 38.460 -1.137 0.000 1.094 169 Y HN 0.245 nan 8.280 nan 0.000 0.500 170 F N 1.811 121.534 119.950 -0.379 0.000 2.443 170 F HA 0.667 5.194 4.527 -0.000 0.000 0.335 170 F C -0.224 175.520 175.800 -0.093 0.000 1.104 170 F CA -1.344 56.578 58.000 -0.132 0.000 1.013 170 F CB 1.344 40.325 39.000 -0.032 0.000 1.136 170 F HN -0.032 nan 8.300 nan 0.000 0.470 171 V N 3.452 123.454 119.914 0.148 0.000 2.540 171 V HA 0.307 4.426 4.120 -0.001 0.000 0.302 171 V C -0.633 175.602 176.094 0.235 0.000 1.035 171 V CA -1.127 61.217 62.300 0.073 0.000 0.873 171 V CB 1.191 33.050 31.823 0.060 0.000 0.992 171 V HN 0.400 nan 8.190 nan 0.000 0.428 172 Y N 1.949 122.219 120.300 -0.050 0.000 2.597 172 Y HA 0.127 4.677 4.550 -0.001 0.000 0.336 172 Y C 0.849 176.776 175.900 0.045 0.000 1.216 172 Y CA -0.692 57.389 58.100 -0.032 0.000 1.463 172 Y CB 0.049 38.440 38.460 -0.114 0.000 1.303 172 Y HN 0.718 nan 8.280 nan 0.000 0.576 173 D N 2.091 122.612 120.400 0.201 0.000 2.781 173 D HA 0.152 4.792 4.640 -0.001 0.000 0.254 173 D C -0.372 176.009 176.300 0.136 0.000 1.213 173 D CA -0.003 54.088 54.000 0.152 0.000 0.994 173 D CB -0.080 40.788 40.800 0.113 0.000 1.019 173 D HN 0.437 nan 8.370 nan 0.000 0.514 174 D N -0.279 120.223 120.400 0.170 0.000 3.387 174 D HA 0.061 4.701 4.640 -0.001 0.000 0.216 174 D C -0.288 176.090 176.300 0.130 0.000 1.147 174 D CA -0.355 53.738 54.000 0.154 0.000 1.258 174 D CB -0.350 40.577 40.800 0.212 0.000 0.945 174 D HN 0.269 nan 8.370 nan 0.000 0.225 175 D N 1.404 121.881 120.400 0.128 0.000 2.533 175 D HA -0.029 4.610 4.640 -0.001 0.000 0.236 175 D C -1.460 174.895 176.300 0.091 0.000 1.137 175 D CA -0.796 53.263 54.000 0.098 0.000 0.867 175 D CB 1.350 42.203 40.800 0.088 0.000 1.170 175 D HN -0.084 nan 8.370 nan 0.000 0.474 176 P HA -0.128 nan 4.420 nan 0.000 0.217 176 P C 1.363 178.703 177.300 0.067 0.000 1.151 176 P CA 0.485 63.630 63.100 0.075 0.000 0.828 176 P CB 0.224 31.961 31.700 0.062 0.000 0.788 177 V N 0.416 120.359 119.914 0.049 0.000 2.379 177 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 177 V C 2.717 178.817 176.094 0.009 0.000 1.044 177 V CA 1.415 63.733 62.300 0.030 0.000 1.036 177 V CB -0.981 30.854 31.823 0.019 0.000 0.664 177 V HN -0.028 nan 8.190 nan 0.000 0.453 178 I N 0.161 120.733 120.570 0.003 0.000 2.179 178 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 178 I C 2.612 178.746 176.117 0.029 0.000 1.088 178 I CA 2.030 63.297 61.300 -0.055 0.000 1.357 178 I CB -0.367 37.622 38.000 -0.018 0.000 1.051 178 I HN 0.415 nan 8.210 nan 0.000 0.409 179 E N 1.470 121.754 120.200 0.140 0.000 2.077 179 E HA -0.317 4.032 4.350 -0.001 0.000 0.193 179 E C 2.127 178.852 176.600 0.208 0.000 0.989 179 E CA 1.510 58.050 56.400 0.233 0.000 0.800 179 E CB 0.057 29.869 29.700 0.187 0.000 0.746 179 E HN 0.171 nan 8.360 nan 0.000 0.452 180 K N 0.269 120.747 120.400 0.131 0.000 2.097 180 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 180 K C 2.097 178.779 176.600 0.137 0.000 1.049 180 K CA 1.991 58.352 56.287 0.124 0.000 0.933 180 K CB -0.875 31.677 32.500 0.087 0.000 0.717 180 K HN 0.087 nan 8.250 nan 0.000 0.442 181 T N -0.587 114.010 114.554 0.072 0.000 2.708 181 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 181 T C 1.417 176.219 174.700 0.171 0.000 1.037 181 T CA 1.499 63.632 62.100 0.055 0.000 1.146 181 T CB -0.322 68.479 68.868 -0.113 0.000 0.865 181 T HN 0.198 nan 8.240 nan 0.000 0.435 182 F N 1.419 121.505 119.950 0.226 0.000 2.113 182 F HA 0.174 4.701 4.527 -0.001 0.000 0.297 182 F C 2.452 178.483 175.800 0.385 0.000 1.103 182 F CA 0.946 59.130 58.000 0.307 0.000 1.248 182 F CB -0.413 38.739 39.000 0.254 0.000 0.999 182 F HN 0.118 nan 8.300 nan 0.000 0.475 183 K N -0.082 120.598 120.400 0.467 0.000 2.097 183 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 183 K C 1.762 178.529 176.600 0.279 0.000 1.049 183 K CA 1.290 57.792 56.287 0.357 0.000 0.933 183 K CB -0.292 32.347 32.500 0.233 0.000 0.717 183 K HN 0.163 nan 8.250 nan 0.000 0.442 184 N N 0.426 119.259 118.700 0.221 0.000 2.166 184 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 184 N C 1.549 177.079 175.510 0.034 0.000 1.019 184 N CA 1.035 54.163 53.050 0.130 0.000 0.856 184 N CB -0.386 38.190 38.487 0.149 0.000 0.993 184 N HN 0.245 nan 8.380 nan 0.000 0.426 185 Y N 0.389 120.634 120.300 -0.093 0.000 2.145 185 Y HA -0.159 4.390 4.550 -0.001 0.000 0.286 185 Y C 1.843 177.563 175.900 -0.301 0.000 1.145 185 Y CA 1.529 59.393 58.100 -0.394 0.000 1.148 185 Y CB -0.573 37.573 38.460 -0.523 0.000 0.981 185 Y HN -0.067 nan 8.280 nan 0.000 0.507 186 F N -0.202 119.715 119.950 -0.055 0.000 2.234 186 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 186 F C 2.558 178.254 175.800 -0.173 0.000 1.087 186 F CA 1.117 59.037 58.000 -0.132 0.000 1.340 186 F CB -0.959 38.035 39.000 -0.010 0.000 1.031 186 F HN 0.151 nan 8.300 nan 0.000 0.500 187 A N 0.270 123.113 122.820 0.039 0.000 1.940 187 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 187 A C 2.549 180.067 177.584 -0.110 0.000 1.176 187 A CA 1.765 53.795 52.037 -0.012 0.000 0.631 187 A CB -1.589 17.420 19.000 0.016 0.000 0.814 187 A HN 0.396 nan 8.150 nan 0.000 0.446 188 G N -0.624 108.043 108.800 -0.222 0.000 2.471 188 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.219 188 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.219 188 G C 1.323 176.040 174.900 -0.304 0.000 1.125 188 G CA 0.875 45.812 45.100 -0.272 0.000 0.775 188 G HN 0.458 nan 8.290 nan 0.000 0.548 189 L N -0.503 120.504 121.223 -0.360 0.000 2.567 189 L HA 0.163 4.503 4.340 -0.001 0.000 0.225 189 L C 0.550 177.331 176.870 -0.148 0.000 1.119 189 L CA -0.167 54.502 54.840 -0.285 0.000 0.871 189 L CB -0.231 41.623 42.059 -0.341 0.000 1.036 189 L HN 0.082 nan 8.230 nan 0.000 0.459 190 N N 0.129 118.766 118.700 -0.105 0.000 2.740 190 N HA -0.164 4.576 4.740 -0.001 0.000 0.248 190 N C -0.573 174.923 175.510 -0.024 0.000 1.062 190 N CA 0.538 53.557 53.050 -0.051 0.000 0.704 190 N CB -1.445 37.012 38.487 -0.049 0.000 0.968 190 N HN 0.109 nan 8.380 nan 0.000 0.547 191 V N 0.872 120.788 119.914 0.003 0.000 2.378 191 V HA 0.544 4.663 4.120 -0.001 0.000 0.288 191 V C -2.021 174.135 176.094 0.103 0.000 1.016 191 V CA -1.764 60.557 62.300 0.035 0.000 0.840 191 V CB 1.724 33.510 31.823 -0.062 0.000 0.994 191 V HN 0.000 nan 8.190 nan 0.000 0.431 192 P HA 0.339 nan 4.420 nan 0.000 0.272 192 P C -0.551 176.910 177.300 0.268 0.000 1.230 192 P CA 0.104 63.283 63.100 0.131 0.000 0.788 192 P CB 0.776 32.472 31.700 -0.006 0.000 0.949 193 T N -1.966 112.684 114.554 0.160 0.000 2.916 193 T HA 0.645 4.995 4.350 -0.001 0.000 0.292 193 T C -0.546 174.278 174.700 0.206 0.000 1.064 193 T CA -0.802 61.378 62.100 0.132 0.000 1.011 193 T CB 1.919 70.728 68.868 -0.099 0.000 1.152 193 T HN 0.365 nan 8.240 nan 0.000 0.510 194 E N 0.201 120.543 120.200 0.237 0.000 2.392 194 E HA 0.508 4.857 4.350 -0.001 0.000 0.269 194 E C -0.519 176.282 176.600 0.335 0.000 0.924 194 E CA -1.051 55.526 56.400 0.295 0.000 0.784 194 E CB 2.433 32.405 29.700 0.452 0.000 1.292 194 E HN 0.569 nan 8.360 nan 0.000 0.447 195 I N 1.823 122.562 120.570 0.281 0.000 2.648 195 I HA -0.037 4.133 4.170 -0.001 0.000 0.284 195 I C 0.835 177.109 176.117 0.261 0.000 1.153 195 I CA 0.252 61.692 61.300 0.233 0.000 1.426 195 I CB 0.272 38.364 38.000 0.153 0.000 1.381 195 I HN 0.344 nan 8.210 nan 0.000 0.571 196 E N 4.758 125.071 120.200 0.188 0.000 2.344 196 E HA 0.061 4.410 4.350 -0.001 0.000 0.270 196 E C 0.420 176.963 176.600 -0.095 0.000 1.021 196 E CA 0.220 56.636 56.400 0.025 0.000 0.887 196 E CB 1.058 30.751 29.700 -0.012 0.000 0.997 196 E HN 0.777 nan 8.360 nan 0.000 0.429 197 T N -0.048 114.402 114.554 -0.173 0.000 2.992 197 T HA 0.123 4.472 4.350 -0.001 0.000 0.255 197 T C 0.845 175.436 174.700 -0.182 0.000 0.938 197 T CA -0.334 61.696 62.100 -0.118 0.000 0.895 197 T CB 0.183 69.050 68.868 -0.002 0.000 1.221 197 T HN 0.417 nan 8.240 nan 0.000 0.512 202 R N 0.205 120.597 120.500 -0.179 0.000 3.247 202 R HA 0.771 5.111 4.340 -0.001 0.000 0.212 202 R C 0.321 176.572 176.300 -0.081 0.000 1.604 202 R CA 0.820 56.833 56.100 -0.145 0.000 1.279 202 R CB -0.409 29.823 30.300 -0.112 0.000 1.277 202 R HN 1.354 nan 8.270 nan 0.000 0.669 203 S N -0.884 114.802 115.700 -0.024 0.000 2.819 203 S HA 0.290 4.760 4.470 -0.001 0.000 0.299 203 S C -0.378 174.297 174.600 0.124 0.000 1.192 203 S CA -0.337 57.935 58.200 0.120 0.000 0.847 203 S CB 1.355 64.716 63.200 0.267 0.000 1.224 203 S HN 0.589 nan 8.310 nan 0.000 0.537 204 D N 0.915 121.467 120.400 0.253 0.000 2.371 204 D HA -0.043 4.597 4.640 -0.001 0.000 0.221 204 D C 1.320 177.741 176.300 0.203 0.000 0.986 204 D CA 0.596 54.638 54.000 0.070 0.000 0.899 204 D CB -0.226 40.568 40.800 -0.010 0.000 0.902 204 D HN 0.660 nan 8.370 nan 0.000 0.530 205 H N 0.196 119.454 119.070 0.312 0.000 2.524 205 H HA 0.173 4.729 4.556 -0.000 0.000 0.282 205 H C 1.810 177.277 175.328 0.233 0.000 1.016 205 H CA 0.857 57.149 56.048 0.407 0.000 1.270 205 H CB -0.371 29.674 29.762 0.471 0.000 1.394 205 H HN 0.011 nan 8.280 nan 0.000 0.568 206 A N 2.608 125.171 122.820 -0.428 0.000 1.902 206 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 206 A C 0.089 177.565 177.584 -0.181 0.000 1.181 206 A CA 1.286 53.099 52.037 -0.372 0.000 0.623 206 A CB -1.222 17.551 19.000 -0.378 0.000 0.818 206 A HN 0.432 nan 8.150 nan 0.000 0.443 207 P HA -0.092 nan 4.420 nan 0.000 0.218 207 P C 0.986 178.118 177.300 -0.279 0.000 1.149 207 P CA 0.903 63.832 63.100 -0.285 0.000 0.817 207 P CB -0.191 31.253 31.700 -0.427 0.000 0.785 208 F N 0.668 120.520 119.950 -0.163 0.000 2.128 208 F HA -0.034 4.492 4.527 -0.000 0.000 0.295 208 F C 2.592 178.388 175.800 -0.007 0.000 1.100 208 F CA 1.332 59.291 58.000 -0.068 0.000 1.260 208 F CB -0.907 38.076 39.000 -0.029 0.000 1.009 208 F HN -0.177 nan 8.300 nan 0.000 0.476 209 K N 0.825 121.352 120.400 0.211 0.000 2.074 209 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 209 K C 1.478 178.106 176.600 0.047 0.000 1.048 209 K CA 2.082 58.447 56.287 0.131 0.000 0.926 209 K CB -0.422 32.137 32.500 0.098 0.000 0.713 209 K HN 0.347 nan 8.250 nan 0.000 0.444 210 N N -0.034 118.657 118.700 -0.016 0.000 2.512 210 N HA -0.084 4.655 4.740 -0.001 0.000 0.183 210 N C 0.892 176.376 175.510 -0.043 0.000 1.073 210 N CA 0.817 53.839 53.050 -0.047 0.000 0.911 210 N CB 0.352 38.786 38.487 -0.089 0.000 0.964 210 N HN 0.156 nan 8.380 nan 0.000 0.447 211 V N -3.929 115.965 119.914 -0.034 0.000 3.214 211 V HA 0.572 4.692 4.120 -0.001 0.000 0.330 211 V C 1.015 177.115 176.094 0.011 0.000 1.403 211 V CA 0.023 62.302 62.300 -0.034 0.000 1.143 211 V CB -0.019 31.758 31.823 -0.077 0.000 1.098 211 V HN 0.182 nan 8.190 nan 0.000 0.463 212 G N 0.110 108.934 108.800 0.039 0.000 2.157 212 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 212 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 212 G C 0.051 175.006 174.900 0.091 0.000 0.979 212 G CA -0.005 45.129 45.100 0.055 0.000 0.650 212 G HN 0.802 nan 8.290 nan 0.000 0.529 213 V N 1.980 121.978 119.914 0.140 0.000 2.555 213 V HA 0.366 4.486 4.120 -0.001 0.000 0.286 213 V C -1.340 174.862 176.094 0.181 0.000 1.044 213 V CA -1.185 61.229 62.300 0.190 0.000 1.026 213 V CB 1.259 33.276 31.823 0.324 0.000 0.981 213 V HN 0.127 nan 8.190 nan 0.000 0.480 214 P HA 0.177 nan 4.420 nan 0.000 0.265 214 P C -0.636 176.755 177.300 0.151 0.000 1.193 214 P CA 0.332 63.507 63.100 0.126 0.000 0.765 214 P CB 0.596 32.349 31.700 0.087 0.000 0.823 215 V N 0.854 120.870 119.914 0.171 0.000 3.102 215 V HA 1.043 5.163 4.120 -0.001 0.000 0.312 215 V C -0.151 176.031 176.094 0.148 0.000 1.135 215 V CA -0.561 61.853 62.300 0.190 0.000 1.022 215 V CB 1.999 34.035 31.823 0.355 0.000 1.056 215 V HN 0.722 nan 8.190 nan 0.000 0.436 216 G N -0.927 107.901 108.800 0.046 0.000 2.548 216 G HA2 0.936 4.895 3.960 -0.001 0.000 0.301 216 G HA3 0.936 4.895 3.960 -0.001 0.000 0.301 216 G C -0.445 174.110 174.900 -0.576 0.000 1.349 216 G CA 0.071 45.162 45.100 -0.015 0.000 0.792 216 G HN 2.064 nan 8.290 nan 0.000 0.481 217 G N -1.753 106.418 108.800 -1.048 0.000 2.315 217 G HA2 0.568 4.528 3.960 -0.001 0.000 0.294 217 G HA3 0.568 4.528 3.960 -0.001 0.000 0.294 217 G C -1.991 171.943 174.900 -1.609 0.000 1.300 217 G CA -0.726 43.282 45.100 -1.821 0.000 0.843 217 G HN 0.917 nan 8.290 nan 0.000 0.527 218 L N -0.260 120.267 121.223 -1.160 0.000 2.401 218 L HA 0.863 5.203 4.340 -0.001 0.000 0.266 218 L C -1.263 175.598 176.870 -0.016 0.000 0.991 218 L CA -0.849 53.713 54.840 -0.465 0.000 0.818 218 L CB 2.376 44.274 42.059 -0.269 0.000 1.321 218 L HN 0.611 nan 8.230 nan 0.000 0.413 219 F N 0.559 120.466 119.950 -0.072 0.000 2.628 219 F HA 0.418 4.945 4.527 -0.000 0.000 0.309 219 F C 0.241 176.010 175.800 -0.052 0.000 1.108 219 F CA -0.564 57.428 58.000 -0.015 0.000 0.971 219 F CB 2.110 41.132 39.000 0.037 0.000 1.279 219 F HN 0.461 nan 8.300 nan 0.000 0.441 220 T N 0.931 115.088 114.554 -0.662 0.000 3.084 220 T HA 0.611 4.960 4.350 -0.001 0.000 0.270 220 T C 0.510 174.603 174.700 -1.011 0.000 1.008 220 T CA 0.009 61.646 62.100 -0.771 0.000 0.900 220 T CB -0.472 68.042 68.868 -0.590 0.000 1.084 220 T HN 1.797 nan 8.240 nan 0.000 0.538 221 G N 0.029 107.655 108.800 -1.956 0.000 2.650 221 G HA2 0.443 4.403 3.960 -0.001 0.000 0.686 221 G HA3 0.443 4.403 3.960 -0.001 0.000 0.686 221 G C -0.226 174.229 174.900 -0.741 0.000 1.205 221 G CA -0.542 43.576 45.100 -1.636 0.000 0.781 221 G HN 0.881 nan 8.290 nan 0.000 0.648 222 A N 0.318 122.945 122.820 -0.322 0.000 2.970 222 A HA 0.938 5.257 4.320 -0.001 0.000 0.197 222 A C 2.121 179.598 177.584 -0.180 0.000 1.411 222 A CA 0.907 52.733 52.037 -0.351 0.000 1.518 222 A CB -0.449 18.111 19.000 -0.732 0.000 1.658 222 A HN 2.358 nan 8.150 nan 0.000 0.539 223 G N -1.395 107.208 108.800 -0.329 0.000 2.650 223 G HA2 0.238 4.198 3.960 -0.001 0.000 0.214 223 G HA3 0.238 4.198 3.960 -0.001 0.000 0.214 223 G C 0.245 175.271 174.900 0.210 0.000 1.136 223 G CA 0.291 45.399 45.100 0.012 0.000 0.789 223 G HN 0.321 nan 8.290 nan 0.000 0.536 224 Y N 1.262 121.618 120.300 0.093 0.000 2.457 224 Y HA 0.258 4.808 4.550 -0.001 0.000 0.341 224 Y C 1.127 177.016 175.900 -0.018 0.000 1.240 224 Y CA -0.914 57.256 58.100 0.115 0.000 1.437 224 Y CB 0.215 38.821 38.460 0.243 0.000 1.328 224 Y HN -0.205 nan 8.280 nan 0.000 0.588 225 T N 3.544 118.117 114.554 0.032 0.000 2.856 225 T HA 0.149 4.499 4.350 -0.001 0.000 0.292 225 T C 0.081 174.544 174.700 -0.394 0.000 0.980 225 T CA -0.845 61.133 62.100 -0.204 0.000 1.091 225 T CB 0.448 69.255 68.868 -0.102 0.000 0.936 225 T HN 0.368 nan 8.240 nan 0.000 0.503 226 K N 2.607 122.596 120.400 -0.686 0.000 2.412 226 K HA 0.187 4.507 4.320 -0.001 0.000 0.281 226 K C 0.655 177.181 176.600 -0.124 0.000 1.027 226 K CA -0.441 55.534 56.287 -0.520 0.000 0.989 226 K CB 0.371 32.598 32.500 -0.454 0.000 0.935 226 K HN 0.738 nan 8.250 nan 0.000 0.475 227 S N 3.177 118.898 115.700 0.035 0.000 2.645 227 S HA 0.269 4.739 4.470 -0.001 0.000 0.266 227 S C 1.325 175.936 174.600 0.019 0.000 1.258 227 S CA -0.228 57.990 58.200 0.030 0.000 0.990 227 S CB 1.526 64.766 63.200 0.068 0.000 0.967 227 S HN 0.692 nan 8.310 nan 0.000 0.556 228 A N 1.654 124.475 122.820 0.002 0.000 1.892 228 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 228 A C 2.415 179.991 177.584 -0.014 0.000 1.188 228 A CA 2.171 54.204 52.037 -0.006 0.000 0.631 228 A CB -1.776 17.218 19.000 -0.011 0.000 0.822 228 A HN 1.422 nan 8.150 nan 0.000 0.447 229 A N -1.089 121.719 122.820 -0.020 0.000 1.930 229 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 229 A C 2.101 179.616 177.584 -0.116 0.000 1.175 229 A CA 1.612 53.612 52.037 -0.061 0.000 0.627 229 A CB -0.492 18.474 19.000 -0.058 0.000 0.815 229 A HN 0.672 nan 8.150 nan 0.000 0.443 230 Q N -0.719 119.050 119.800 -0.053 0.000 2.172 230 Q HA -0.006 4.333 4.340 -0.001 0.000 0.200 230 Q C 2.348 178.373 176.000 0.042 0.000 0.964 230 Q CA 1.142 56.901 55.803 -0.074 0.000 0.855 230 Q CB -0.329 28.594 28.738 0.309 0.000 0.918 230 Q HN 0.681 nan 8.270 nan 0.000 0.444 231 A N 0.738 123.601 122.820 0.072 0.000 1.969 231 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 231 A C 2.010 179.612 177.584 0.031 0.000 1.169 231 A CA 1.006 53.094 52.037 0.086 0.000 0.635 231 A CB -0.214 18.816 19.000 0.050 0.000 0.810 231 A HN 0.218 nan 8.150 nan 0.000 0.445 232 Q N 0.196 119.976 119.800 -0.033 0.000 2.119 232 Q HA -0.183 4.157 4.340 -0.001 0.000 0.201 232 Q C 2.054 177.996 176.000 -0.097 0.000 0.972 232 Q CA 1.838 57.609 55.803 -0.054 0.000 0.847 232 Q CB -0.333 28.365 28.738 -0.067 0.000 0.903 232 Q HN 0.959 nan 8.270 nan 0.000 0.433 233 K N -1.663 118.599 120.400 -0.229 0.000 2.243 233 K HA -0.062 4.258 4.320 -0.001 0.000 0.201 233 K C 1.095 177.570 176.600 -0.207 0.000 1.051 233 K CA 0.639 56.709 56.287 -0.363 0.000 0.970 233 K CB 0.159 32.234 32.500 -0.710 0.000 0.755 233 K HN 0.133 nan 8.250 nan 0.000 0.465 234 W N 1.543 122.872 121.300 0.048 0.000 2.870 234 W HA 0.339 4.998 4.660 -0.001 0.000 0.358 234 W C 0.576 177.143 176.519 0.080 0.000 1.043 234 W CA 0.335 57.731 57.345 0.085 0.000 1.692 234 W CB 0.166 29.702 29.460 0.127 0.000 1.100 234 W HN 0.423 nan 8.180 nan 0.000 0.557 235 G N 1.093 110.035 108.800 0.236 0.000 2.645 235 G HA2 0.184 4.144 3.960 -0.001 0.000 0.239 235 G HA3 0.184 4.144 3.960 -0.001 0.000 0.239 235 G C 0.594 175.590 174.900 0.159 0.000 1.331 235 G CA 0.628 45.824 45.100 0.159 0.000 0.890 235 G HN 1.082 nan 8.290 nan 0.000 0.572 236 G N -2.765 106.098 108.800 0.105 0.000 2.498 236 G HA2 0.334 4.294 3.960 -0.001 0.000 0.245 236 G HA3 0.334 4.294 3.960 -0.001 0.000 0.245 236 G C 0.092 175.021 174.900 0.049 0.000 1.204 236 G CA 0.821 45.967 45.100 0.077 0.000 0.933 236 G HN 2.387 nan 8.290 nan 0.000 0.574 237 T N 1.276 115.845 114.554 0.026 0.000 2.906 237 T HA 0.734 5.083 4.350 -0.001 0.000 0.302 237 T C 0.406 175.092 174.700 -0.024 0.000 1.002 237 T CA 0.645 62.746 62.100 0.001 0.000 0.988 237 T CB 1.311 70.174 68.868 -0.007 0.000 0.972 237 T HN 1.813 nan 8.240 nan 0.000 0.447 238 A N 1.782 124.593 122.820 -0.015 0.000 2.462 238 A HA 0.594 4.914 4.320 -0.001 0.000 0.243 238 A C 1.563 179.118 177.584 -0.047 0.000 1.076 238 A CA 0.566 52.584 52.037 -0.032 0.000 0.773 238 A CB -0.598 18.393 19.000 -0.015 0.000 1.010 238 A HN 1.780 nan 8.150 nan 0.000 0.493 239 G N 0.394 109.152 108.800 -0.070 0.000 2.176 239 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.253 239 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.253 239 G C 0.131 174.988 174.900 -0.071 0.000 0.979 239 G CA 0.464 45.527 45.100 -0.062 0.000 0.641 239 G HN 0.851 nan 8.290 nan 0.000 0.530 240 Q N 0.100 119.842 119.800 -0.097 0.000 2.301 240 Q HA 0.736 5.076 4.340 -0.001 0.000 0.267 240 Q C 0.541 176.442 176.000 -0.164 0.000 1.035 240 Q CA 0.027 55.776 55.803 -0.090 0.000 0.856 240 Q CB 1.759 30.462 28.738 -0.059 0.000 1.337 240 Q HN 0.860 nan 8.270 nan 0.000 0.450 241 A N 1.233 123.990 122.820 -0.105 0.000 2.520 241 A HA 0.092 4.412 4.320 -0.001 0.000 0.235 241 A C 0.477 177.971 177.584 -0.150 0.000 1.065 241 A CA 0.040 52.009 52.037 -0.113 0.000 0.764 241 A CB -0.109 18.902 19.000 0.018 0.000 1.002 241 A HN 0.684 nan 8.150 nan 0.000 0.502 242 F N 0.156 120.106 119.950 0.001 0.000 2.126 242 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 242 F C 1.184 176.942 175.800 -0.070 0.000 1.096 242 F CA 2.106 60.072 58.000 -0.056 0.000 1.255 242 F CB -0.001 38.921 39.000 -0.130 0.000 0.997 242 F HN 0.522 nan 8.300 nan 0.000 0.479 243 D N -0.800 119.676 120.400 0.127 0.000 2.421 243 D HA 0.213 4.852 4.640 -0.001 0.000 0.254 243 D C 0.660 177.028 176.300 0.114 0.000 1.238 243 D CA -0.320 53.737 54.000 0.095 0.000 0.919 243 D CB 0.740 41.593 40.800 0.089 0.000 1.152 243 D HN -0.014 nan 8.370 nan 0.000 0.552 244 R N 1.690 122.242 120.500 0.086 0.000 2.316 244 R HA 0.060 4.399 4.340 -0.001 0.000 0.202 244 R C 0.716 177.080 176.300 0.107 0.000 1.029 244 R CA 0.545 56.695 56.100 0.084 0.000 1.018 244 R CB 0.137 30.468 30.300 0.052 0.000 0.888 244 R HN 0.358 nan 8.270 nan 0.000 0.471 245 c N -0.125 118.552 118.600 0.129 0.000 2.976 245 c HA 0.187 4.757 4.570 -0.001 0.000 0.274 245 c C -0.268 173.931 174.090 0.181 0.000 1.487 245 c CA -1.129 55.277 56.329 0.129 0.000 1.789 245 c CB -1.258 41.311 42.510 0.099 0.000 2.771 245 c HN 0.345 nan 8.230 nan 0.000 0.551 246 Y N 1.993 122.330 120.300 0.062 0.000 2.729 246 Y HA 0.044 4.594 4.550 -0.001 0.000 0.331 246 Y C 1.239 177.211 175.900 0.120 0.000 1.208 246 Y CA 0.899 59.022 58.100 0.038 0.000 1.521 246 Y CB -0.670 37.769 38.460 -0.034 0.000 1.233 246 Y HN 0.655 nan 8.280 nan 0.000 0.539 247 H N 2.156 121.056 119.070 -0.283 0.000 2.921 247 H HA -0.201 4.355 4.556 -0.001 0.000 0.281 247 H C 0.002 175.262 175.328 -0.113 0.000 1.165 247 H CA 0.452 56.320 56.048 -0.299 0.000 1.151 247 H CB -1.015 28.412 29.762 -0.558 0.000 1.311 247 H HN 0.511 nan 8.280 nan 0.000 0.361 248 S N -1.149 114.601 115.700 0.083 0.000 2.704 248 S HA 0.278 4.748 4.470 -0.001 0.000 0.305 248 S C 1.180 175.814 174.600 0.057 0.000 1.107 248 S CA -0.346 57.892 58.200 0.063 0.000 0.993 248 S CB 1.941 65.185 63.200 0.074 0.000 1.110 248 S HN 0.260 nan 8.310 nan 0.000 0.534 249 S N 0.886 116.613 115.700 0.044 0.000 2.447 249 S HA -0.110 4.359 4.470 -0.001 0.000 0.233 249 S C 1.802 176.428 174.600 0.043 0.000 1.006 249 S CA 1.091 59.314 58.200 0.039 0.000 0.957 249 S CB -0.636 62.582 63.200 0.030 0.000 0.773 249 S HN 0.887 nan 8.310 nan 0.000 0.507 250 c N 0.972 119.602 118.600 0.049 0.000 2.613 250 c HA 0.263 4.833 4.570 -0.001 0.000 0.273 250 c C 0.745 174.871 174.090 0.060 0.000 1.304 250 c CA -1.033 55.326 56.329 0.049 0.000 1.702 250 c CB -1.629 40.909 42.510 0.046 0.000 1.792 250 c HN 0.243 nan 8.230 nan 0.000 0.588 251 D N 2.691 123.135 120.400 0.073 0.000 2.688 251 D HA 0.205 4.844 4.640 -0.001 0.000 0.228 251 D C 0.749 177.091 176.300 0.070 0.000 1.116 251 D CA 0.473 54.525 54.000 0.088 0.000 1.023 251 D CB 0.060 40.932 40.800 0.121 0.000 1.100 251 D HN 0.787 nan 8.370 nan 0.000 0.487 252 S N 0.475 116.208 115.700 0.054 0.000 2.776 252 S HA 0.355 4.825 4.470 -0.001 0.000 0.306 252 S C 1.568 176.187 174.600 0.033 0.000 1.114 252 S CA -0.826 57.398 58.200 0.039 0.000 0.973 252 S CB 0.641 63.859 63.200 0.030 0.000 1.250 252 S HN 0.215 nan 8.310 nan 0.000 0.549 253 L N 1.059 122.295 121.223 0.021 0.000 2.187 253 L HA -0.065 4.275 4.340 -0.001 0.000 0.213 253 L C 2.767 179.648 176.870 0.018 0.000 1.100 253 L CA 1.428 56.278 54.840 0.015 0.000 0.765 253 L CB -0.541 41.520 42.059 0.004 0.000 0.904 253 L HN 0.861 nan 8.230 nan 0.000 0.437 254 S N -0.201 115.512 115.700 0.020 0.000 2.561 254 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 254 S C 1.227 175.843 174.600 0.027 0.000 0.977 254 S CA 0.331 58.544 58.200 0.021 0.000 0.926 254 S CB -0.334 62.877 63.200 0.020 0.000 0.769 254 S HN 0.390 nan 8.310 nan 0.000 0.533 255 N N 1.613 120.334 118.700 0.034 0.000 2.802 255 N HA 0.250 4.990 4.740 -0.001 0.000 0.288 255 N C -1.153 174.379 175.510 0.038 0.000 1.268 255 N CA -0.052 53.023 53.050 0.042 0.000 1.035 255 N CB -0.161 38.362 38.487 0.059 0.000 1.353 255 N HN 0.261 nan 8.380 nan 0.000 0.522 256 I N 0.269 120.855 120.570 0.027 0.000 2.582 256 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 256 I C -0.376 175.749 176.117 0.014 0.000 1.066 256 I CA -0.738 60.574 61.300 0.020 0.000 1.053 256 I CB 1.824 39.837 38.000 0.021 0.000 1.241 256 I HN 0.180 nan 8.210 nan 0.000 0.421 257 N N 4.738 123.441 118.700 0.004 0.000 2.420 257 N HA 0.085 4.824 4.740 -0.001 0.000 0.249 257 N C 0.200 175.721 175.510 0.017 0.000 1.033 257 N CA -0.256 52.799 53.050 0.008 0.000 0.944 257 N CB 1.383 39.866 38.487 -0.007 0.000 1.113 257 N HN 0.408 nan 8.380 nan 0.000 0.502 258 D N 2.393 122.807 120.400 0.023 0.000 2.144 258 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 258 D C 1.345 177.669 176.300 0.041 0.000 0.984 258 D CA 1.581 55.596 54.000 0.025 0.000 0.834 258 D CB 0.043 40.853 40.800 0.018 0.000 0.955 258 D HN 0.553 nan 8.370 nan 0.000 0.465 259 T N 0.383 114.971 114.554 0.057 0.000 2.708 259 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 259 T C 1.993 176.780 174.700 0.145 0.000 1.037 259 T CA 1.518 63.672 62.100 0.089 0.000 1.146 259 T CB -0.301 68.627 68.868 0.101 0.000 0.865 259 T HN 0.196 nan 8.240 nan 0.000 0.435 260 A N 1.231 124.137 122.820 0.143 0.000 1.902 260 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 260 A C 2.239 179.893 177.584 0.116 0.000 1.181 260 A CA 1.253 53.386 52.037 0.161 0.000 0.623 260 A CB -0.840 18.092 19.000 -0.113 0.000 0.818 260 A HN 0.401 nan 8.150 nan 0.000 0.443 261 L N 0.241 121.497 121.223 0.055 0.000 2.042 261 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 261 L C 1.978 178.876 176.870 0.047 0.000 1.076 261 L CA 2.759 57.624 54.840 0.043 0.000 0.749 261 L CB -0.617 41.458 42.059 0.027 0.000 0.893 261 L HN 0.469 nan 8.230 nan 0.000 0.432 262 D N -0.692 119.738 120.400 0.049 0.000 2.084 262 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 262 D C 2.320 178.643 176.300 0.039 0.000 0.990 262 D CA 1.472 55.489 54.000 0.029 0.000 0.826 262 D CB 0.008 40.824 40.800 0.026 0.000 0.971 262 D HN 0.275 nan 8.370 nan 0.000 0.453 263 R N -0.151 120.408 120.500 0.100 0.000 2.083 263 R HA -0.066 4.274 4.340 -0.001 0.000 0.237 263 R C 2.127 178.488 176.300 0.101 0.000 1.137 263 R CA 1.344 57.514 56.100 0.117 0.000 0.951 263 R CB -0.276 30.148 30.300 0.207 0.000 0.851 263 R HN 0.250 nan 8.270 nan 0.000 0.434 264 N N 0.018 118.836 118.700 0.198 0.000 2.270 264 N HA -0.060 4.679 4.740 -0.001 0.000 0.181 264 N C 1.693 177.213 175.510 0.017 0.000 1.016 264 N CA 1.125 54.291 53.050 0.193 0.000 0.870 264 N CB -0.057 38.551 38.487 0.202 0.000 0.979 264 N HN 0.090 nan 8.380 nan 0.000 0.431 265 S N 1.131 116.809 115.700 -0.037 0.000 2.368 265 S HA -0.090 4.380 4.470 -0.001 0.000 0.225 265 S C 1.235 175.732 174.600 -0.171 0.000 1.030 265 S CA 0.991 59.120 58.200 -0.119 0.000 0.999 265 S CB -0.139 63.015 63.200 -0.077 0.000 0.844 265 S HN 0.306 nan 8.310 nan 0.000 0.459 266 D N 1.714 122.003 120.400 -0.185 0.000 2.144 266 D HA 0.025 4.665 4.640 -0.001 0.000 0.200 266 D C 2.113 178.038 176.300 -0.626 0.000 0.978 266 D CA 1.141 54.946 54.000 -0.325 0.000 0.833 266 D CB -0.446 40.221 40.800 -0.222 0.000 0.961 266 D HN 0.382 nan 8.370 nan 0.000 0.470 267 A N 1.125 123.557 122.820 -0.647 0.000 1.933 267 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 267 A C 2.326 179.917 177.584 0.012 0.000 1.175 267 A CA 2.064 53.761 52.037 -0.567 0.000 0.628 267 A CB -0.685 18.221 19.000 -0.157 0.000 0.814 267 A HN 0.224 nan 8.150 nan 0.000 0.444 268 A N 0.066 122.910 122.820 0.040 0.000 1.865 268 A HA 0.069 4.389 4.320 -0.001 0.000 0.217 268 A C 2.535 180.144 177.584 0.041 0.000 1.191 268 A CA 2.434 54.496 52.037 0.042 0.000 0.623 268 A CB -1.138 17.498 19.000 -0.607 0.000 0.826 268 A HN 1.115 nan 8.150 nan 0.000 0.444 269 A N -1.224 121.565 122.820 -0.052 0.000 1.902 269 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 269 A C 2.003 179.631 177.584 0.074 0.000 1.181 269 A CA 2.122 54.190 52.037 0.053 0.000 0.623 269 A CB -0.909 18.016 19.000 -0.124 0.000 0.818 269 A HN 0.801 nan 8.150 nan 0.000 0.443 270 H N -0.011 118.936 119.070 -0.205 0.000 2.319 270 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 270 H C 2.168 177.473 175.328 -0.038 0.000 1.092 270 H CA 2.198 58.141 56.048 -0.175 0.000 1.302 270 H CB -0.209 29.343 29.762 -0.349 0.000 1.373 270 H HN 0.395 nan 8.280 nan 0.000 0.497 271 A N 0.351 123.170 122.820 -0.002 0.000 1.898 271 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 271 A C 2.548 180.083 177.584 -0.082 0.000 1.181 271 A CA 1.553 53.485 52.037 -0.176 0.000 0.620 271 A CB -0.750 17.947 19.000 -0.506 0.000 0.819 271 A HN 0.511 nan 8.150 nan 0.000 0.442 272 I N -1.956 118.653 120.570 0.066 0.000 2.226 272 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 272 I C 2.575 178.743 176.117 0.086 0.000 1.100 272 I CA 1.061 62.411 61.300 0.083 0.000 1.374 272 I CB -0.258 37.850 38.000 0.180 0.000 1.057 272 I HN 0.542 nan 8.210 nan 0.000 0.413 273 W N 0.974 122.201 121.300 -0.122 0.000 2.354 273 W HA -0.197 4.462 4.660 -0.001 0.000 0.315 273 W C 2.716 179.156 176.519 -0.133 0.000 1.206 273 W CA 1.637 58.879 57.345 -0.172 0.000 1.290 273 W CB -0.679 28.568 29.460 -0.355 0.000 1.152 273 W HN 0.118 nan 8.180 nan 0.000 0.489 274 T N 1.347 115.890 114.554 -0.019 0.000 2.746 274 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 274 T C 1.816 176.488 174.700 -0.045 0.000 1.039 274 T CA 1.211 63.254 62.100 -0.094 0.000 1.142 274 T CB -0.531 68.187 68.868 -0.251 0.000 0.866 274 T HN 0.034 nan 8.240 nan 0.000 0.444 275 L N 1.420 122.606 121.223 -0.061 0.000 2.554 275 L HA 0.084 4.424 4.340 -0.001 0.000 0.226 275 L C 2.250 179.101 176.870 -0.031 0.000 1.137 275 L CA 0.580 55.387 54.840 -0.054 0.000 0.863 275 L CB -0.240 41.765 42.059 -0.090 0.000 0.985 275 L HN 0.299 nan 8.230 nan 0.000 0.451 276 S N -3.284 112.410 115.700 -0.011 0.000 2.540 276 S HA 0.192 4.662 4.470 -0.001 0.000 0.218 276 S C 0.840 175.449 174.600 0.013 0.000 0.977 276 S CA -0.536 57.654 58.200 -0.018 0.000 0.918 276 S CB 0.287 63.455 63.200 -0.052 0.000 0.806 276 S HN 0.134 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.731 115.700 0.052 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 277 S CA 0.000 58.233 58.200 0.055 0.000 1.107 277 S CB 0.000 63.256 63.200 0.094 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517