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 2mpa_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLQQSGTV LARPGASVRM ScKASGYSFT SYWLHWIKQR PGQGLEWIGG DATA SEQUENCE IYPGNRDTRY TQRFKDKAKL TAVTSANTAY MELSSLTNED SAVYYcSIIY DATA SEQUENCE FDYADFIMDY WGQGTTVTVS SAKTTAPSVY PLAPVCGDTT GSSVTLGcLV DATA SEQUENCE KGYFPEPVTL TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VTSSTWPSQS DATA SEQUENCE ITcNVAHPAS STKVDKKIEP RGPT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.514 176.600 -0.143 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 V N 1.230 121.053 119.914 -0.152 0.000 3.365 2 V HA -0.228 3.848 4.120 -0.073 0.000 0.467 2 V C -0.506 175.350 176.094 -0.397 0.000 0.682 2 V CA 1.190 63.327 62.300 -0.273 0.000 1.992 2 V CB -1.616 29.907 31.823 -0.500 0.000 2.445 2 V HN 0.776 nan 8.190 nan 0.000 0.497 3 N N 4.170 122.752 118.700 -0.197 0.000 2.591 3 N HA 0.840 5.536 4.740 -0.073 0.000 0.263 3 N C -1.457 174.021 175.510 -0.053 0.000 1.308 3 N CA -1.401 51.575 53.050 -0.124 0.000 0.837 3 N CB 2.570 41.004 38.487 -0.088 0.000 1.548 3 N HN 0.431 nan 8.380 nan 0.000 0.493 4 L N 1.057 122.276 121.223 -0.006 0.000 2.343 4 L HA 0.396 4.692 4.340 -0.073 0.000 0.278 4 L C -0.800 176.069 176.870 -0.002 0.000 0.996 4 L CA -0.846 53.988 54.840 -0.009 0.000 0.831 4 L CB 1.827 43.889 42.059 0.006 0.000 1.232 4 L HN 0.461 nan 8.230 nan 0.000 0.413 5 Q N 3.844 123.625 119.800 -0.032 0.000 2.303 5 Q HA 0.411 4.707 4.340 -0.073 0.000 0.257 5 Q C -0.838 175.156 176.000 -0.011 0.000 0.941 5 Q CA -0.228 55.565 55.803 -0.016 0.000 0.931 5 Q CB 2.427 31.145 28.738 -0.034 0.000 1.215 5 Q HN 0.559 nan 8.270 nan 0.000 0.437 6 Q N 0.690 120.504 119.800 0.024 0.000 2.266 6 Q HA 0.424 4.721 4.340 -0.073 0.000 0.261 6 Q C 0.039 176.069 176.000 0.050 0.000 0.985 6 Q CA -0.632 55.200 55.803 0.049 0.000 0.873 6 Q CB 1.723 30.511 28.738 0.083 0.000 1.306 6 Q HN 0.720 nan 8.270 nan 0.000 0.447 7 S N 0.369 116.110 115.700 0.068 0.000 2.587 7 S HA 0.291 4.718 4.470 -0.073 0.000 0.260 7 S C 0.594 175.223 174.600 0.050 0.000 1.353 7 S CA -0.345 57.891 58.200 0.059 0.000 0.995 7 S CB 0.485 63.733 63.200 0.080 0.000 0.912 7 S HN 0.704 nan 8.310 nan 0.000 0.568 8 G N 0.111 108.932 108.800 0.034 0.000 2.621 8 G HA2 0.444 4.360 3.960 -0.073 0.000 0.271 8 G HA3 0.444 4.360 3.960 -0.073 0.000 0.271 8 G C -0.223 174.689 174.900 0.021 0.000 1.236 8 G CA -0.767 44.345 45.100 0.020 0.000 0.958 8 G HN 0.859 nan 8.290 nan 0.000 0.512 9 T N -0.413 114.144 114.554 0.004 0.000 2.933 9 T HA 0.261 4.568 4.350 -0.073 0.000 0.306 9 T C 0.082 174.787 174.700 0.009 0.000 1.045 9 T CA 0.192 62.292 62.100 0.001 0.000 1.143 9 T CB 0.802 69.653 68.868 -0.028 0.000 1.003 9 T HN 0.290 nan 8.240 nan 0.000 0.540 10 V N 4.437 124.363 119.914 0.019 0.000 2.531 10 V HA 0.423 4.500 4.120 -0.073 0.000 0.301 10 V C -0.446 175.665 176.094 0.029 0.000 1.034 10 V CA -0.968 61.346 62.300 0.023 0.000 0.865 10 V CB 1.778 33.614 31.823 0.021 0.000 0.995 10 V HN 0.693 nan 8.190 nan 0.000 0.424 11 L N 5.397 126.641 121.223 0.034 0.000 2.265 11 L HA 0.909 5.205 4.340 -0.073 0.000 0.289 11 L C 0.089 176.997 176.870 0.065 0.000 1.033 11 L CA 0.017 54.891 54.840 0.056 0.000 0.814 11 L CB 0.735 42.836 42.059 0.070 0.000 1.203 11 L HN 0.779 nan 8.230 nan 0.000 0.423 12 A N 4.795 127.658 122.820 0.072 0.000 2.413 12 A HA 0.934 5.210 4.320 -0.073 0.000 0.307 12 A C -0.644 176.982 177.584 0.071 0.000 1.087 12 A CA -0.873 51.199 52.037 0.059 0.000 0.750 12 A CB 1.124 20.147 19.000 0.039 0.000 1.296 12 A HN 0.670 nan 8.150 nan 0.000 0.423 13 R N 0.802 121.334 120.500 0.053 0.000 2.457 13 R HA 0.568 4.865 4.340 -0.073 0.000 0.284 13 R C -2.818 173.506 176.300 0.039 0.000 1.024 13 R CA -2.109 54.020 56.100 0.049 0.000 1.025 13 R CB -0.047 30.275 30.300 0.037 0.000 1.063 13 R HN 0.406 nan 8.270 nan 0.000 0.493 14 P HA 0.058 nan 4.420 nan 0.000 0.266 14 P C 0.524 177.837 177.300 0.021 0.000 1.195 14 P CA 0.931 64.050 63.100 0.031 0.000 0.768 14 P CB 0.685 32.401 31.700 0.027 0.000 0.838 15 G N 0.982 109.793 108.800 0.018 0.000 2.304 15 G HA2 -0.264 3.652 3.960 -0.073 0.000 0.252 15 G HA3 -0.264 3.652 3.960 -0.073 0.000 0.252 15 G C 0.641 175.545 174.900 0.007 0.000 1.014 15 G CA 0.281 45.388 45.100 0.010 0.000 0.619 15 G HN 0.845 nan 8.290 nan 0.000 0.525 16 A N -0.170 122.656 122.820 0.010 0.000 2.296 16 A HA 0.873 5.150 4.320 -0.073 0.000 0.276 16 A C 0.901 178.483 177.584 -0.002 0.000 1.356 16 A CA 1.201 53.241 52.037 0.004 0.000 0.825 16 A CB 0.419 19.424 19.000 0.010 0.000 1.308 16 A HN 2.142 nan 8.150 nan 0.000 0.515 17 S N -2.146 113.548 115.700 -0.010 0.000 2.564 17 S HA 0.680 5.106 4.470 -0.073 0.000 0.274 17 S C -0.803 173.778 174.600 -0.031 0.000 1.124 17 S CA 0.002 58.188 58.200 -0.024 0.000 0.869 17 S CB 1.075 64.257 63.200 -0.031 0.000 1.105 17 S HN 2.043 nan 8.310 nan 0.000 0.472 18 V N -0.832 119.051 119.914 -0.052 0.000 2.876 18 V HA 0.808 4.885 4.120 -0.073 0.000 0.312 18 V C -0.616 175.432 176.094 -0.078 0.000 1.085 18 V CA -1.029 61.237 62.300 -0.056 0.000 0.945 18 V CB 1.791 33.578 31.823 -0.061 0.000 1.017 18 V HN 1.172 nan 8.190 nan 0.000 0.428 19 R N 4.298 124.767 120.500 -0.052 0.000 2.439 19 R HA 0.814 5.110 4.340 -0.073 0.000 0.310 19 R C -0.744 175.569 176.300 0.022 0.000 0.955 19 R CA -0.644 55.433 56.100 -0.038 0.000 0.853 19 R CB 1.780 32.052 30.300 -0.046 0.000 1.171 19 R HN 1.060 nan 8.270 nan 0.000 0.449 20 M N 1.336 120.954 119.600 0.030 0.000 2.602 20 M HA 0.558 4.995 4.480 -0.073 0.000 0.312 20 M C -0.840 175.595 176.300 0.224 0.000 1.181 20 M CA -0.787 54.575 55.300 0.103 0.000 0.910 20 M CB 2.277 34.904 32.600 0.046 0.000 1.723 20 M HN 0.528 nan 8.290 nan 0.000 0.459 21 S N 0.984 116.814 115.700 0.217 0.000 2.689 21 S HA 0.827 5.253 4.470 -0.073 0.000 0.306 21 S C -0.979 173.692 174.600 0.119 0.000 1.104 21 S CA -0.724 57.518 58.200 0.069 0.000 0.973 21 S CB 1.994 65.107 63.200 -0.145 0.000 1.121 21 S HN 1.095 nan 8.310 nan 0.000 0.523 22 c N 1.750 120.341 118.600 -0.015 0.000 2.620 22 c HA 0.613 5.140 4.570 -0.073 0.000 0.356 22 c C -1.225 172.773 174.090 -0.153 0.000 1.082 22 c CA -0.518 55.770 56.329 -0.068 0.000 1.293 22 c CB -0.293 42.101 42.510 -0.194 0.000 1.836 22 c HN 0.999 nan 8.230 nan 0.000 0.453 23 K N 4.365 124.670 120.400 -0.157 0.000 2.213 23 K HA 0.735 5.012 4.320 -0.073 0.000 0.270 23 K C -0.029 176.448 176.600 -0.204 0.000 1.002 23 K CA -0.006 56.146 56.287 -0.225 0.000 0.868 23 K CB 1.781 34.172 32.500 -0.182 0.000 1.093 23 K HN 0.789 nan 8.250 nan 0.000 0.454 24 A N 1.785 124.425 122.820 -0.300 0.000 2.330 24 A HA 0.786 5.062 4.320 -0.073 0.000 0.329 24 A C -0.691 176.701 177.584 -0.320 0.000 1.135 24 A CA -0.615 51.282 52.037 -0.234 0.000 0.817 24 A CB 1.181 20.112 19.000 -0.116 0.000 1.269 24 A HN 0.718 nan 8.150 nan 0.000 0.469 25 S N -0.952 114.590 115.700 -0.264 0.000 2.543 25 S HA 0.675 5.101 4.470 -0.073 0.000 0.274 25 S C 0.136 174.630 174.600 -0.177 0.000 1.149 25 S CA 0.286 58.334 58.200 -0.253 0.000 0.866 25 S CB 1.001 64.095 63.200 -0.177 0.000 1.111 25 S HN 2.672 nan 8.310 nan 0.000 0.457 26 G N 0.534 109.248 108.800 -0.144 0.000 2.284 26 G HA2 -0.029 3.887 3.960 -0.073 0.000 0.201 26 G HA3 -0.029 3.887 3.960 -0.073 0.000 0.201 26 G C -0.332 174.652 174.900 0.139 0.000 0.998 26 G CA 0.503 45.598 45.100 -0.008 0.000 0.651 26 G HN 2.067 nan 8.290 nan 0.000 0.489 27 Y N -0.402 119.916 120.300 0.030 0.000 2.677 27 Y HA 0.810 5.316 4.550 -0.073 0.000 0.334 27 Y C 0.085 176.023 175.900 0.065 0.000 1.154 27 Y CA -0.915 57.231 58.100 0.078 0.000 1.070 27 Y CB 0.785 39.236 38.460 -0.016 0.000 1.294 27 Y HN 0.049 nan 8.280 nan 0.000 0.475 28 S N 2.493 118.386 115.700 0.321 0.000 2.700 28 S HA 0.055 4.482 4.470 -0.073 0.000 0.321 28 S C 0.541 175.296 174.600 0.258 0.000 1.161 28 S CA -0.419 57.913 58.200 0.220 0.000 1.078 28 S CB -1.052 62.296 63.200 0.246 0.000 1.302 28 S HN 0.635 nan 8.310 nan 0.000 0.540 29 F N 3.946 123.750 119.950 -0.243 0.000 2.214 29 F HA -0.230 4.253 4.527 -0.073 0.000 0.302 29 F C 2.326 178.084 175.800 -0.071 0.000 1.063 29 F CA 1.954 59.834 58.000 -0.200 0.000 1.319 29 F CB -0.314 38.510 39.000 -0.294 0.000 1.046 29 F HN 0.558 nan 8.300 nan 0.000 0.505 30 T N -4.371 110.082 114.554 -0.169 0.000 3.145 30 T HA 0.202 4.509 4.350 -0.073 0.000 0.255 30 T C 1.195 175.586 174.700 -0.516 0.000 1.039 30 T CA 0.512 62.368 62.100 -0.407 0.000 0.928 30 T CB -0.064 68.673 68.868 -0.218 0.000 1.029 30 T HN 0.113 nan 8.240 nan 0.000 0.554 31 S N 0.079 115.592 115.700 -0.311 0.000 2.666 31 S HA 0.409 4.835 4.470 -0.073 0.000 0.239 31 S C -0.952 173.360 174.600 -0.479 0.000 1.031 31 S CA -0.560 57.408 58.200 -0.386 0.000 1.015 31 S CB 0.192 63.193 63.200 -0.332 0.000 0.981 31 S HN 0.601 nan 8.310 nan 0.000 0.547 32 Y N -1.105 119.026 120.300 -0.281 0.000 2.581 32 Y HA 0.534 5.041 4.550 -0.072 0.000 0.345 32 Y C -0.795 175.037 175.900 -0.112 0.000 1.036 32 Y CA -2.022 56.030 58.100 -0.081 0.000 1.042 32 Y CB 0.496 38.837 38.460 -0.199 0.000 1.289 32 Y HN 0.097 nan 8.280 nan 0.000 0.471 33 W N 2.279 123.727 121.300 0.247 0.000 2.251 33 W HA 0.539 5.155 4.660 -0.073 0.000 0.329 33 W C -0.710 175.826 176.519 0.029 0.000 1.234 33 W CA -0.161 57.315 57.345 0.218 0.000 1.228 33 W CB 0.681 30.335 29.460 0.323 0.000 1.135 33 W HN 0.255 nan 8.180 nan 0.000 0.576 34 L N 3.468 124.856 121.223 0.277 0.000 2.341 34 L HA 0.435 4.732 4.340 -0.073 0.000 0.278 34 L C -0.558 176.484 176.870 0.288 0.000 1.005 34 L CA -0.651 54.246 54.840 0.095 0.000 0.818 34 L CB 0.714 42.788 42.059 0.026 0.000 1.259 34 L HN 0.467 nan 8.230 nan 0.000 0.418 35 H N 2.560 121.628 119.070 -0.004 0.000 2.544 35 H HA 0.454 4.967 4.556 -0.073 0.000 0.342 35 H C -1.492 173.666 175.328 -0.283 0.000 1.185 35 H CA -0.666 55.398 56.048 0.027 0.000 1.264 35 H CB 1.385 31.308 29.762 0.267 0.000 1.607 35 H HN 0.565 nan 8.280 nan 0.000 0.550 36 W N 1.497 122.746 121.300 -0.085 0.000 2.883 36 W HA 0.561 5.178 4.660 -0.072 0.000 0.335 36 W C -1.042 175.386 176.519 -0.152 0.000 1.083 36 W CA -0.328 56.961 57.345 -0.092 0.000 1.233 36 W CB 1.313 30.684 29.460 -0.148 0.000 1.412 36 W HN 0.242 nan 8.180 nan 0.000 0.490 37 I N 2.523 123.253 120.570 0.266 0.000 2.769 37 I HA 0.366 4.492 4.170 -0.073 0.000 0.298 37 I C -0.519 175.747 176.117 0.249 0.000 1.128 37 I CA -1.351 60.098 61.300 0.248 0.000 1.031 37 I CB 2.377 40.601 38.000 0.374 0.000 1.235 37 I HN 0.248 nan 8.210 nan 0.000 0.423 38 K N 4.913 125.375 120.400 0.104 0.000 2.207 38 K HA 0.548 4.825 4.320 -0.073 0.000 0.255 38 K C -1.264 175.347 176.600 0.019 0.000 0.941 38 K CA -0.531 55.690 56.287 -0.110 0.000 0.825 38 K CB 2.057 34.470 32.500 -0.145 0.000 1.119 38 K HN 0.660 nan 8.250 nan 0.000 0.430 39 Q N 3.859 123.615 119.800 -0.073 0.000 2.269 39 Q HA 0.259 4.555 4.340 -0.073 0.000 0.263 39 Q C -1.287 174.695 176.000 -0.030 0.000 0.983 39 Q CA -0.698 55.128 55.803 0.038 0.000 0.777 39 Q CB 1.472 30.318 28.738 0.179 0.000 1.273 39 Q HN 0.606 nan 8.270 nan 0.000 0.440 40 R N 3.410 123.916 120.500 0.010 0.000 2.560 40 R HA 0.221 4.517 4.340 -0.073 0.000 0.270 40 R C -1.731 174.585 176.300 0.028 0.000 1.074 40 R CA -1.577 54.532 56.100 0.015 0.000 1.140 40 R CB 0.350 30.676 30.300 0.043 0.000 1.073 40 R HN 0.469 nan 8.270 nan 0.000 0.527 41 P HA -0.255 nan 4.420 nan 0.000 0.216 41 P C 1.024 178.346 177.300 0.037 0.000 1.167 41 P CA 1.812 64.934 63.100 0.036 0.000 0.914 41 P CB 0.133 31.860 31.700 0.046 0.000 0.793 42 G N -1.630 107.195 108.800 0.040 0.000 2.447 42 G HA2 -0.073 3.844 3.960 -0.073 0.000 0.211 42 G HA3 -0.073 3.844 3.960 -0.073 0.000 0.211 42 G C 0.691 175.614 174.900 0.038 0.000 1.184 42 G CA 0.057 45.180 45.100 0.038 0.000 0.813 42 G HN 0.188 nan 8.290 nan 0.000 0.540 43 Q N 0.568 120.395 119.800 0.044 0.000 2.861 43 Q HA 0.195 4.491 4.340 -0.073 0.000 0.240 43 Q C 1.040 177.072 176.000 0.053 0.000 1.162 43 Q CA 0.603 56.436 55.803 0.051 0.000 1.078 43 Q CB -0.486 28.289 28.738 0.061 0.000 1.349 43 Q HN 0.254 nan 8.270 nan 0.000 0.595 44 G N -0.644 108.194 108.800 0.062 0.000 2.829 44 G HA2 0.540 4.457 3.960 -0.073 0.000 0.173 44 G HA3 0.540 4.457 3.960 -0.073 0.000 0.173 44 G C -0.650 174.308 174.900 0.096 0.000 1.476 44 G CA -0.648 44.492 45.100 0.067 0.000 1.072 44 G HN 0.342 nan 8.290 nan 0.000 0.577 45 L N 0.515 121.809 121.223 0.118 0.000 2.329 45 L HA 0.503 4.800 4.340 -0.073 0.000 0.279 45 L C -0.460 176.530 176.870 0.199 0.000 1.014 45 L CA -0.629 54.316 54.840 0.174 0.000 0.814 45 L CB 1.911 44.093 42.059 0.205 0.000 1.257 45 L HN 0.760 nan 8.230 nan 0.000 0.424 46 E N 1.637 121.974 120.200 0.228 0.000 2.256 46 E HA 0.208 4.514 4.350 -0.073 0.000 0.268 46 E C -1.704 175.071 176.600 0.293 0.000 0.877 46 E CA -0.879 55.682 56.400 0.268 0.000 0.757 46 E CB 1.636 31.510 29.700 0.289 0.000 1.183 46 E HN 0.488 nan 8.360 nan 0.000 0.418 47 W N 5.409 126.779 121.300 0.117 0.000 2.356 47 W HA 0.288 4.904 4.660 -0.073 0.000 0.311 47 W C 0.083 176.627 176.519 0.041 0.000 1.328 47 W CA -0.330 57.049 57.345 0.057 0.000 1.251 47 W CB 0.568 30.029 29.460 0.002 0.000 1.280 47 W HN 0.711 nan 8.180 nan 0.000 0.524 48 I N 4.606 124.884 120.570 -0.487 0.000 2.339 48 I HA 0.234 4.360 4.170 -0.073 0.000 0.245 48 I C 1.504 177.178 176.117 -0.739 0.000 1.096 48 I CA 1.130 62.041 61.300 -0.648 0.000 1.408 48 I CB -0.489 37.036 38.000 -0.791 0.000 1.092 48 I HN 0.554 nan 8.210 nan 0.000 0.423 49 G N -0.718 107.230 108.800 -1.421 0.000 2.320 49 G HA2 0.490 4.407 3.960 -0.073 0.000 0.296 49 G HA3 0.490 4.407 3.960 -0.073 0.000 0.296 49 G C -1.411 172.853 174.900 -1.059 0.000 1.306 49 G CA -0.051 44.111 45.100 -1.563 0.000 0.836 49 G HN 0.329 nan 8.290 nan 0.000 0.517 50 G N -1.341 107.240 108.800 -0.365 0.000 2.694 50 G HA2 0.782 4.699 3.960 -0.073 0.000 0.290 50 G HA3 0.782 4.699 3.960 -0.073 0.000 0.290 50 G C -1.674 173.520 174.900 0.489 0.000 1.386 50 G CA -0.436 44.860 45.100 0.327 0.000 0.872 50 G HN 1.311 nan 8.290 nan 0.000 0.475 51 I N -0.653 120.261 120.570 0.574 0.000 2.722 51 I HA 0.553 4.680 4.170 -0.073 0.000 0.295 51 I C -1.936 174.062 176.117 -0.199 0.000 1.161 51 I CA -1.211 60.228 61.300 0.232 0.000 1.032 51 I CB 2.455 40.547 38.000 0.153 0.000 1.244 51 I HN 0.535 nan 8.210 nan 0.000 0.421 52 Y N 9.251 129.015 120.300 -0.893 0.000 2.717 52 Y HA 0.486 4.992 4.550 -0.073 0.000 0.329 52 Y C -2.167 173.396 175.900 -0.561 0.000 1.017 52 Y CA -2.193 55.257 58.100 -1.083 0.000 1.275 52 Y CB 0.979 38.450 38.460 -1.648 0.000 1.109 52 Y HN 0.429 nan 8.280 nan 0.000 0.511 53 P HA -0.199 nan 4.420 nan 0.000 0.217 53 P C 1.620 178.679 177.300 -0.401 0.000 1.148 53 P CA 2.266 65.060 63.100 -0.510 0.000 0.834 53 P CB 0.286 31.446 31.700 -0.900 0.000 0.783 54 G N 0.654 109.072 108.800 -0.638 0.000 2.553 54 G HA2 -0.289 3.627 3.960 -0.073 0.000 0.218 54 G HA3 -0.289 3.627 3.960 -0.073 0.000 0.218 54 G C 0.951 175.793 174.900 -0.097 0.000 1.195 54 G CA 1.562 46.449 45.100 -0.355 0.000 0.779 54 G HN 0.429 nan 8.290 nan 0.000 0.577 55 N N -2.044 116.667 118.700 0.018 0.000 2.282 55 N HA 0.282 4.979 4.740 -0.073 0.000 0.240 55 N C 0.665 176.194 175.510 0.031 0.000 1.182 55 N CA -0.465 52.614 53.050 0.048 0.000 0.874 55 N CB 0.575 39.116 38.487 0.090 0.000 1.126 55 N HN 0.102 nan 8.380 nan 0.000 0.516 56 R N -0.954 119.538 120.500 -0.013 0.000 3.847 56 R HA -0.224 4.073 4.340 -0.073 0.000 0.304 56 R C -0.933 175.392 176.300 0.042 0.000 1.203 56 R CA 0.930 57.034 56.100 0.007 0.000 0.835 56 R CB -2.562 27.761 30.300 0.038 0.000 1.253 56 R HN 0.612 nan 8.270 nan 0.000 0.516 57 D N -0.076 120.342 120.400 0.030 0.000 2.351 57 D HA 0.258 4.854 4.640 -0.073 0.000 0.251 57 D C 0.500 176.901 176.300 0.169 0.000 1.137 57 D CA 0.503 54.567 54.000 0.107 0.000 0.879 57 D CB 0.764 41.633 40.800 0.114 0.000 1.181 57 D HN 0.251 nan 8.370 nan 0.000 0.448 58 T N 1.073 115.811 114.554 0.308 0.000 2.841 58 T HA 0.783 5.090 4.350 -0.073 0.000 0.276 58 T C -0.268 174.667 174.700 0.392 0.000 1.003 58 T CA -1.055 61.259 62.100 0.357 0.000 0.995 58 T CB 1.505 70.493 68.868 0.201 0.000 1.260 58 T HN 0.434 nan 8.240 nan 0.000 0.581 59 R N -0.462 120.086 120.500 0.081 0.000 2.633 59 R HA 0.539 4.836 4.340 -0.073 0.000 0.255 59 R C -2.243 173.920 176.300 -0.228 0.000 1.106 59 R CA -0.555 55.595 56.100 0.083 0.000 0.959 59 R CB 1.291 31.634 30.300 0.071 0.000 1.259 59 R HN 0.784 nan 8.270 nan 0.000 0.453 60 Y N -0.174 120.206 120.300 0.134 0.000 2.638 60 Y HA 0.506 5.013 4.550 -0.072 0.000 0.339 60 Y C 0.118 176.131 175.900 0.189 0.000 1.084 60 Y CA -0.791 57.361 58.100 0.086 0.000 1.068 60 Y CB 2.254 40.761 38.460 0.078 0.000 1.294 60 Y HN 0.607 nan 8.280 nan 0.000 0.480 61 T N -1.862 112.928 114.554 0.394 0.000 2.929 61 T HA 0.184 4.491 4.350 -0.073 0.000 0.284 61 T C 0.707 175.560 174.700 0.255 0.000 1.014 61 T CA -0.816 61.494 62.100 0.349 0.000 1.051 61 T CB 1.634 70.748 68.868 0.410 0.000 1.028 61 T HN 0.548 nan 8.240 nan 0.000 0.485 62 Q N 0.735 120.634 119.800 0.164 0.000 2.156 62 Q HA -0.228 4.068 4.340 -0.073 0.000 0.211 62 Q C 2.255 178.274 176.000 0.032 0.000 0.995 62 Q CA 1.877 57.732 55.803 0.086 0.000 0.877 62 Q CB -0.376 28.396 28.738 0.056 0.000 0.920 62 Q HN 0.842 nan 8.270 nan 0.000 0.416 63 R N -0.649 119.851 120.500 -0.000 0.000 2.073 63 R HA -0.126 4.170 4.340 -0.073 0.000 0.234 63 R C 1.536 177.636 176.300 -0.334 0.000 1.134 63 R CA 1.468 57.444 56.100 -0.207 0.000 0.952 63 R CB -0.179 29.909 30.300 -0.354 0.000 0.850 63 R HN 0.174 nan 8.270 nan 0.000 0.433 64 F N 0.927 120.924 119.950 0.078 0.000 2.732 64 F HA 0.219 4.702 4.527 -0.072 0.000 0.303 64 F C 1.927 177.737 175.800 0.017 0.000 1.110 64 F CA 0.048 58.087 58.000 0.066 0.000 1.355 64 F CB 0.052 39.113 39.000 0.102 0.000 1.081 64 F HN 0.012 nan 8.300 nan 0.000 0.565 65 K N 0.782 121.237 120.400 0.090 0.000 2.089 65 K HA -0.241 4.035 4.320 -0.073 0.000 0.210 65 K C 0.306 176.817 176.600 -0.148 0.000 1.048 65 K CA 2.308 58.569 56.287 -0.044 0.000 0.926 65 K CB -0.093 32.398 32.500 -0.015 0.000 0.714 65 K HN 0.260 nan 8.250 nan 0.000 0.448 66 D N -1.598 118.755 120.400 -0.078 0.000 2.469 66 D HA 0.004 4.600 4.640 -0.073 0.000 0.215 66 D C 0.917 177.191 176.300 -0.044 0.000 1.154 66 D CA 0.053 54.003 54.000 -0.083 0.000 0.832 66 D CB 0.728 41.491 40.800 -0.062 0.000 1.008 66 D HN 0.017 nan 8.370 nan 0.000 0.506 67 K N 0.890 121.295 120.400 0.008 0.000 2.308 67 K HA 0.377 4.653 4.320 -0.073 0.000 0.197 67 K C -0.080 176.573 176.600 0.087 0.000 1.049 67 K CA 0.236 56.564 56.287 0.068 0.000 0.991 67 K CB 0.609 33.187 32.500 0.130 0.000 0.836 67 K HN 0.018 nan 8.250 nan 0.000 0.500 68 A N 0.543 123.417 122.820 0.089 0.000 2.386 68 A HA 0.629 4.906 4.320 -0.073 0.000 0.311 68 A C -1.442 176.167 177.584 0.041 0.000 1.068 68 A CA -0.760 51.312 52.037 0.059 0.000 0.743 68 A CB 1.152 20.215 19.000 0.105 0.000 1.258 68 A HN 0.124 nan 8.150 nan 0.000 0.429 69 K N 2.663 123.075 120.400 0.020 0.000 2.463 69 K HA 0.679 4.956 4.320 -0.073 0.000 0.255 69 K C -1.743 174.892 176.600 0.058 0.000 0.942 69 K CA -0.418 55.906 56.287 0.060 0.000 0.814 69 K CB 1.003 33.497 32.500 -0.011 0.000 1.122 69 K HN 0.696 nan 8.250 nan 0.000 0.425 70 L N 3.519 124.849 121.223 0.178 0.000 2.334 70 L HA 0.585 4.882 4.340 -0.073 0.000 0.276 70 L C 0.047 176.994 176.870 0.128 0.000 1.014 70 L CA -0.671 54.206 54.840 0.063 0.000 0.815 70 L CB 1.955 44.010 42.059 -0.006 0.000 1.268 70 L HN 0.879 nan 8.230 nan 0.000 0.428 71 T N -0.587 114.059 114.554 0.153 0.000 2.778 71 T HA 0.919 5.226 4.350 -0.073 0.000 0.293 71 T C -1.010 173.854 174.700 0.273 0.000 1.144 71 T CA -0.821 61.391 62.100 0.187 0.000 1.010 71 T CB 2.357 71.321 68.868 0.161 0.000 1.325 71 T HN 0.845 nan 8.240 nan 0.000 0.515 72 A N 0.350 123.332 122.820 0.269 0.000 2.547 72 A HA 0.609 4.885 4.320 -0.073 0.000 0.298 72 A C -1.333 176.415 177.584 0.273 0.000 1.062 72 A CA -0.757 51.469 52.037 0.316 0.000 0.748 72 A CB 1.362 20.539 19.000 0.295 0.000 1.288 72 A HN 1.101 nan 8.150 nan 0.000 0.396 73 V N 3.445 123.525 119.914 0.277 0.000 2.288 73 V HA 0.264 4.341 4.120 -0.073 0.000 0.266 73 V C 1.641 177.817 176.094 0.136 0.000 1.048 73 V CA 0.516 62.927 62.300 0.185 0.000 0.842 73 V CB 0.242 32.177 31.823 0.187 0.000 1.064 73 V HN 1.208 nan 8.190 nan 0.000 0.472 74 T N 0.193 114.854 114.554 0.178 0.000 2.962 74 T HA -0.163 4.143 4.350 -0.073 0.000 0.270 74 T C 1.903 176.630 174.700 0.044 0.000 1.088 74 T CA 1.429 63.648 62.100 0.198 0.000 1.127 74 T CB -0.178 68.798 68.868 0.181 0.000 0.883 74 T HN 0.714 nan 8.240 nan 0.000 0.493 75 S N 1.084 116.795 115.700 0.019 0.000 2.515 75 S HA 0.369 4.796 4.470 -0.073 0.000 0.231 75 S C 1.722 176.287 174.600 -0.058 0.000 0.987 75 S CA 0.243 58.435 58.200 -0.014 0.000 0.936 75 S CB -0.370 62.829 63.200 -0.002 0.000 0.766 75 S HN 0.790 nan 8.310 nan 0.000 0.528 76 A N 0.576 123.339 122.820 -0.095 0.000 2.603 76 A HA 0.503 4.780 4.320 -0.073 0.000 0.277 76 A C 0.408 177.799 177.584 -0.322 0.000 1.158 76 A CA -0.305 51.641 52.037 -0.151 0.000 0.962 76 A CB -0.325 18.625 19.000 -0.085 0.000 1.189 76 A HN 0.381 nan 8.150 nan 0.000 0.552 77 N N 0.394 118.795 118.700 -0.499 0.000 2.716 77 N HA -0.131 4.566 4.740 -0.073 0.000 0.250 77 N C -0.451 174.302 175.510 -1.261 0.000 1.033 77 N CA 1.722 54.055 53.050 -1.195 0.000 0.727 77 N CB -1.406 36.600 38.487 -0.802 0.000 0.950 77 N HN 0.428 nan 8.380 nan 0.000 0.541 78 T N -0.631 113.462 114.554 -0.769 0.000 2.841 78 T HA 0.817 5.124 4.350 -0.073 0.000 0.283 78 T C 0.063 174.628 174.700 -0.225 0.000 1.000 78 T CA -0.191 61.626 62.100 -0.473 0.000 0.977 78 T CB 2.026 70.681 68.868 -0.354 0.000 0.979 78 T HN 0.307 nan 8.240 nan 0.000 0.446 79 A N 2.421 125.152 122.820 -0.147 0.000 2.354 79 A HA 0.902 5.178 4.320 -0.073 0.000 0.321 79 A C -1.751 175.763 177.584 -0.117 0.000 1.125 79 A CA -0.658 51.452 52.037 0.121 0.000 0.799 79 A CB 0.946 20.198 19.000 0.420 0.000 1.293 79 A HN 0.787 nan 8.150 nan 0.000 0.452 80 Y N -0.442 120.037 120.300 0.298 0.000 2.512 80 Y HA 0.682 5.189 4.550 -0.072 0.000 0.348 80 Y C -0.090 175.684 175.900 -0.212 0.000 0.990 80 Y CA -0.561 57.601 58.100 0.103 0.000 1.033 80 Y CB 2.477 40.957 38.460 0.035 0.000 1.259 80 Y HN 0.715 nan 8.280 nan 0.000 0.461 81 M N 2.557 121.948 119.600 -0.348 0.000 2.327 81 M HA 0.414 4.851 4.480 -0.073 0.000 0.298 81 M C -1.696 174.391 176.300 -0.356 0.000 1.065 81 M CA -0.396 54.487 55.300 -0.695 0.000 0.916 81 M CB 1.982 33.648 32.600 -1.558 0.000 1.630 81 M HN 0.845 nan 8.290 nan 0.000 0.442 82 E N 5.017 125.068 120.200 -0.249 0.000 2.210 82 E HA 0.547 4.853 4.350 -0.073 0.000 0.266 82 E C -1.970 174.538 176.600 -0.153 0.000 0.883 82 E CA -0.608 55.694 56.400 -0.163 0.000 0.761 82 E CB 1.701 31.343 29.700 -0.098 0.000 1.156 82 E HN 0.739 nan 8.360 nan 0.000 0.412 83 L N 3.093 124.226 121.223 -0.149 0.000 2.313 83 L HA 0.427 4.723 4.340 -0.073 0.000 0.283 83 L C -0.185 176.652 176.870 -0.055 0.000 1.013 83 L CA -0.591 54.188 54.840 -0.101 0.000 0.816 83 L CB 1.859 43.829 42.059 -0.148 0.000 1.236 83 L HN 0.478 nan 8.230 nan 0.000 0.419 84 S N 0.362 116.047 115.700 -0.026 0.000 2.713 84 S HA 0.320 4.747 4.470 -0.073 0.000 0.283 84 S C 0.071 174.670 174.600 -0.003 0.000 1.161 84 S CA -0.690 57.498 58.200 -0.019 0.000 0.999 84 S CB 1.555 64.742 63.200 -0.022 0.000 1.039 84 S HN 0.676 nan 8.310 nan 0.000 0.548 85 S N 0.839 116.537 115.700 -0.004 0.000 3.231 85 S HA -0.155 4.271 4.470 -0.073 0.000 0.334 85 S C 0.028 174.637 174.600 0.016 0.000 0.910 85 S CA 0.073 58.275 58.200 0.004 0.000 1.342 85 S CB -1.633 61.567 63.200 -0.000 0.000 0.950 85 S HN 0.494 nan 8.310 nan 0.000 0.526 86 L N 1.822 123.057 121.223 0.020 0.000 2.467 86 L HA 0.446 4.743 4.340 -0.073 0.000 0.270 86 L C 1.228 178.123 176.870 0.041 0.000 1.205 86 L CA 0.168 55.029 54.840 0.036 0.000 0.828 86 L CB 0.565 42.646 42.059 0.036 0.000 1.101 86 L HN 0.721 nan 8.230 nan 0.000 0.479 87 T N -2.645 111.943 114.554 0.057 0.000 2.654 87 T HA 0.226 4.533 4.350 -0.073 0.000 0.289 87 T C 0.521 175.263 174.700 0.071 0.000 1.062 87 T CA -0.791 61.341 62.100 0.053 0.000 1.041 87 T CB 0.984 69.878 68.868 0.044 0.000 1.417 87 T HN 0.512 nan 8.240 nan 0.000 0.510 88 N N 0.171 118.909 118.700 0.063 0.000 2.331 88 N HA -0.070 4.626 4.740 -0.073 0.000 0.180 88 N C 1.353 176.915 175.510 0.086 0.000 1.019 88 N CA 0.536 53.630 53.050 0.073 0.000 0.881 88 N CB 0.084 38.605 38.487 0.057 0.000 0.972 88 N HN 0.528 nan 8.380 nan 0.000 0.435 89 E N 1.059 121.309 120.200 0.083 0.000 2.208 89 E HA -0.099 4.207 4.350 -0.073 0.000 0.193 89 E C 0.812 177.500 176.600 0.147 0.000 0.988 89 E CA 0.748 57.206 56.400 0.096 0.000 0.828 89 E CB -0.093 29.650 29.700 0.073 0.000 0.763 89 E HN 0.403 nan 8.360 nan 0.000 0.478 90 D N 0.724 121.221 120.400 0.162 0.000 2.312 90 D HA -0.056 4.541 4.640 -0.073 0.000 0.211 90 D C 0.603 177.072 176.300 0.282 0.000 0.964 90 D CA 0.342 54.488 54.000 0.243 0.000 0.877 90 D CB 0.001 40.908 40.800 0.179 0.000 0.924 90 D HN -0.102 nan 8.370 nan 0.000 0.515 91 S N 0.044 115.859 115.700 0.192 0.000 2.443 91 S HA 0.431 4.857 4.470 -0.073 0.000 0.284 91 S C -0.131 174.556 174.600 0.146 0.000 1.206 91 S CA -0.261 58.046 58.200 0.178 0.000 1.074 91 S CB -0.022 63.259 63.200 0.135 0.000 0.963 91 S HN 0.298 nan 8.310 nan 0.000 0.501 92 A N 3.922 126.834 122.820 0.153 0.000 2.552 92 A HA 0.673 4.950 4.320 -0.073 0.000 0.308 92 A C -0.992 176.529 177.584 -0.106 0.000 1.114 92 A CA -0.398 51.616 52.037 -0.039 0.000 0.610 92 A CB 0.690 19.570 19.000 -0.200 0.000 1.402 92 A HN 1.221 nan 8.150 nan 0.000 0.563 93 V N -0.011 119.723 119.914 -0.300 0.000 2.581 93 V HA 0.810 4.887 4.120 -0.073 0.000 0.303 93 V C -1.852 173.908 176.094 -0.557 0.000 1.041 93 V CA -0.575 61.556 62.300 -0.281 0.000 0.907 93 V CB 1.282 32.940 31.823 -0.275 0.000 0.994 93 V HN 0.792 nan 8.190 nan 0.000 0.442 94 Y N 5.597 125.799 120.300 -0.164 0.000 2.393 94 Y HA 0.699 5.205 4.550 -0.072 0.000 0.341 94 Y C -0.742 175.126 175.900 -0.052 0.000 0.988 94 Y CA -0.740 57.350 58.100 -0.016 0.000 1.078 94 Y CB 1.841 40.378 38.460 0.127 0.000 1.203 94 Y HN 0.630 nan 8.280 nan 0.000 0.453 95 Y N 1.370 121.871 120.300 0.336 0.000 2.409 95 Y HA 0.562 5.067 4.550 -0.074 0.000 0.343 95 Y C 0.113 176.013 175.900 -0.000 0.000 0.973 95 Y CA -1.450 56.792 58.100 0.237 0.000 1.064 95 Y CB 1.347 40.058 38.460 0.419 0.000 1.207 95 Y HN 0.747 nan 8.280 nan 0.000 0.452 96 c N 0.304 118.819 118.600 -0.140 0.000 2.364 96 c HA 0.903 5.430 4.570 -0.073 0.000 0.356 96 c C 0.221 174.091 174.090 -0.366 0.000 1.201 96 c CA -0.748 55.172 56.329 -0.683 0.000 2.227 96 c CB 0.861 42.710 42.510 -1.102 0.000 2.387 96 c HN 0.843 nan 8.230 nan 0.000 0.546 97 S N 1.023 116.450 115.700 -0.455 0.000 2.537 97 S HA 0.745 5.172 4.470 -0.073 0.000 0.270 97 S C -1.523 172.800 174.600 -0.461 0.000 1.142 97 S CA -0.403 57.458 58.200 -0.565 0.000 0.870 97 S CB 1.389 63.979 63.200 -1.016 0.000 1.112 97 S HN 1.201 nan 8.310 nan 0.000 0.466 98 I N 4.943 125.242 120.570 -0.451 0.000 2.533 98 I HA 0.726 4.852 4.170 -0.073 0.000 0.290 98 I C -1.130 174.710 176.117 -0.462 0.000 1.056 98 I CA -0.997 60.035 61.300 -0.447 0.000 1.057 98 I CB 1.520 39.240 38.000 -0.466 0.000 1.240 98 I HN 0.769 nan 8.210 nan 0.000 0.423 99 I N 4.468 124.760 120.570 -0.463 0.000 2.828 99 I HA 0.704 4.830 4.170 -0.073 0.000 0.302 99 I C -1.959 173.875 176.117 -0.471 0.000 1.101 99 I CA -1.019 59.977 61.300 -0.507 0.000 1.031 99 I CB 2.438 40.264 38.000 -0.289 0.000 1.231 99 I HN 0.696 nan 8.210 nan 0.000 0.427 100 Y N 4.198 123.861 120.300 -1.062 0.000 2.337 100 Y HA 0.446 4.952 4.550 -0.073 0.000 0.318 100 Y C -2.032 173.305 175.900 -0.938 0.000 1.258 100 Y CA -1.378 56.321 58.100 -0.670 0.000 1.132 100 Y CB 1.361 39.630 38.460 -0.318 0.000 1.307 100 Y HN 0.600 nan 8.280 nan 0.000 0.428 101 F N 2.303 121.936 119.950 -0.527 0.000 2.838 101 F HA 0.298 4.781 4.527 -0.073 0.000 0.329 101 F C 0.984 176.528 175.800 -0.427 0.000 1.116 101 F CA -0.386 57.370 58.000 -0.405 0.000 1.155 101 F CB 0.606 39.482 39.000 -0.208 0.000 1.106 101 F HN 0.372 nan 8.300 nan 0.000 0.538 102 D N -0.354 119.703 120.400 -0.571 0.000 2.349 102 D HA -0.052 4.545 4.640 -0.073 0.000 0.215 102 D C -0.348 175.951 176.300 -0.001 0.000 1.016 102 D CA 0.792 54.672 54.000 -0.200 0.000 0.870 102 D CB 0.218 40.992 40.800 -0.043 0.000 0.917 102 D HN 0.199 nan 8.370 nan 0.000 0.524 103 Y N 0.600 120.772 120.300 -0.213 0.000 2.338 103 Y HA 0.490 4.996 4.550 -0.073 0.000 0.328 103 Y C 0.892 176.831 175.900 0.065 0.000 0.965 103 Y CA -1.365 56.781 58.100 0.077 0.000 1.208 103 Y CB 1.261 39.936 38.460 0.358 0.000 1.132 103 Y HN -0.144 nan 8.280 nan 0.000 0.469 104 A N 3.304 126.008 122.820 -0.194 0.000 1.933 104 A HA -0.139 4.138 4.320 -0.073 0.000 0.218 104 A C 1.392 178.842 177.584 -0.224 0.000 1.175 104 A CA 1.996 53.926 52.037 -0.177 0.000 0.628 104 A CB -0.225 18.694 19.000 -0.135 0.000 0.814 104 A HN 0.804 nan 8.150 nan 0.000 0.444 105 D N -2.129 117.967 120.400 -0.507 0.000 2.352 105 D HA 0.191 4.787 4.640 -0.073 0.000 0.236 105 D C -0.735 175.591 176.300 0.043 0.000 1.148 105 D CA 0.424 54.250 54.000 -0.290 0.000 0.844 105 D CB 0.094 40.679 40.800 -0.359 0.000 0.933 105 D HN 0.319 nan 8.370 nan 0.000 0.507 106 F N 1.625 121.538 119.950 -0.062 0.000 3.015 106 F HA 0.168 4.652 4.527 -0.072 0.000 0.415 106 F C -1.400 174.514 175.800 0.190 0.000 1.185 106 F CA -0.796 57.325 58.000 0.202 0.000 1.188 106 F CB 0.204 39.521 39.000 0.528 0.000 2.558 106 F HN -0.295 nan 8.300 nan 0.000 0.587 107 I N 4.334 124.842 120.570 -0.104 0.000 2.352 107 I HA 0.307 4.433 4.170 -0.073 0.000 0.290 107 I C 0.139 176.049 176.117 -0.344 0.000 1.036 107 I CA 0.054 61.229 61.300 -0.208 0.000 1.336 107 I CB 1.092 39.045 38.000 -0.079 0.000 1.407 107 I HN 0.416 nan 8.210 nan 0.000 0.497 108 M N 5.785 125.101 119.600 -0.474 0.000 2.364 108 M HA 0.362 4.799 4.480 -0.073 0.000 0.334 108 M C -0.689 175.252 176.300 -0.598 0.000 1.107 108 M CA -0.336 54.694 55.300 -0.451 0.000 0.988 108 M CB 2.147 34.460 32.600 -0.478 0.000 1.673 108 M HN 0.401 nan 8.290 nan 0.000 0.441 109 D N 3.551 123.504 120.400 -0.746 0.000 2.349 109 D HA 0.211 4.808 4.640 -0.073 0.000 0.224 109 D C -2.173 173.664 176.300 -0.771 0.000 1.323 109 D CA -0.028 53.634 54.000 -0.563 0.000 0.917 109 D CB 0.661 41.301 40.800 -0.266 0.000 1.524 109 D HN 0.465 nan 8.370 nan 0.000 0.505 110 Y N 0.401 120.629 120.300 -0.121 0.000 2.581 110 Y HA 0.705 5.210 4.550 -0.074 0.000 0.345 110 Y C -0.565 175.312 175.900 -0.039 0.000 1.036 110 Y CA -0.800 57.324 58.100 0.040 0.000 1.042 110 Y CB 1.522 39.969 38.460 -0.021 0.000 1.289 110 Y HN 0.089 nan 8.280 nan 0.000 0.471 111 W N 0.221 121.567 121.300 0.078 0.000 2.915 111 W HA 0.682 5.301 4.660 -0.069 0.000 0.337 111 W C 0.278 176.846 176.519 0.082 0.000 1.102 111 W CA -1.329 56.030 57.345 0.022 0.000 1.224 111 W CB 1.394 30.791 29.460 -0.105 0.000 1.416 111 W HN 0.721 nan 8.180 nan 0.000 0.503 112 G N 0.922 109.910 108.800 0.314 0.000 2.631 112 G HA2 0.209 4.125 3.960 -0.073 0.000 0.271 112 G HA3 0.209 4.125 3.960 -0.073 0.000 0.271 112 G C 0.284 175.385 174.900 0.335 0.000 1.302 112 G CA -0.259 44.980 45.100 0.231 0.000 1.002 112 G HN 0.521 nan 8.290 nan 0.000 0.519 113 Q N -0.553 119.379 119.800 0.219 0.000 2.369 113 Q HA 0.336 4.633 4.340 -0.073 0.000 0.206 113 Q C 1.255 177.384 176.000 0.215 0.000 0.963 113 Q CA 0.684 56.612 55.803 0.207 0.000 0.894 113 Q CB -0.323 28.478 28.738 0.105 0.000 0.965 113 Q HN 1.387 nan 8.270 nan 0.000 0.475 114 G N -0.608 108.283 108.800 0.152 0.000 2.692 114 G HA2 -0.096 3.821 3.960 -0.073 0.000 0.686 114 G HA3 -0.096 3.821 3.960 -0.073 0.000 0.686 114 G C -0.718 174.139 174.900 -0.073 0.000 1.243 114 G CA -0.518 44.475 45.100 -0.179 0.000 0.782 114 G HN 0.036 nan 8.290 nan 0.000 0.625 115 T N 1.394 115.939 114.554 -0.015 0.000 2.791 115 T HA 0.580 4.886 4.350 -0.073 0.000 0.288 115 T C 0.439 175.200 174.700 0.101 0.000 0.999 115 T CA 0.368 62.511 62.100 0.072 0.000 0.952 115 T CB 1.546 70.500 68.868 0.143 0.000 0.938 115 T HN 0.983 nan 8.240 nan 0.000 0.444 116 T N 3.761 118.343 114.554 0.045 0.000 2.749 116 T HA 0.461 4.768 4.350 -0.073 0.000 0.295 116 T C -0.176 174.581 174.700 0.095 0.000 0.936 116 T CA -0.350 61.783 62.100 0.054 0.000 1.060 116 T CB 0.030 68.897 68.868 -0.001 0.000 0.904 116 T HN 0.309 nan 8.240 nan 0.000 0.500 117 V N 5.651 125.667 119.914 0.169 0.000 2.483 117 V HA 0.506 4.583 4.120 -0.073 0.000 0.295 117 V C 0.333 176.503 176.094 0.127 0.000 1.035 117 V CA -0.667 61.722 62.300 0.148 0.000 0.896 117 V CB 2.119 34.061 31.823 0.197 0.000 0.986 117 V HN 0.990 nan 8.190 nan 0.000 0.447 118 T N 4.048 118.657 114.554 0.091 0.000 2.833 118 T HA 0.417 4.723 4.350 -0.073 0.000 0.297 118 T C -0.438 174.334 174.700 0.120 0.000 1.015 118 T CA -0.324 61.836 62.100 0.100 0.000 0.963 118 T CB 1.357 70.254 68.868 0.048 0.000 0.955 118 T HN 0.308 nan 8.240 nan 0.000 0.449 119 V N 3.662 123.655 119.914 0.131 0.000 2.334 119 V HA 0.689 4.765 4.120 -0.073 0.000 0.267 119 V C 0.224 176.401 176.094 0.138 0.000 1.040 119 V CA -0.141 62.231 62.300 0.119 0.000 0.866 119 V CB 0.848 32.731 31.823 0.100 0.000 1.019 119 V HN 0.914 nan 8.190 nan 0.000 0.468 120 S N 2.975 118.767 115.700 0.153 0.000 2.596 120 S HA 0.467 4.894 4.470 -0.073 0.000 0.270 120 S C 0.601 175.259 174.600 0.097 0.000 1.155 120 S CA 0.133 58.421 58.200 0.147 0.000 0.827 120 S CB 2.250 65.627 63.200 0.296 0.000 1.130 120 S HN 0.782 nan 8.310 nan 0.000 0.467 121 S N 1.304 117.020 115.700 0.026 0.000 2.539 121 S HA 0.531 4.958 4.470 -0.073 0.000 0.221 121 S C 0.800 175.375 174.600 -0.043 0.000 0.987 121 S CA 0.176 58.377 58.200 0.002 0.000 0.929 121 S CB -0.025 63.166 63.200 -0.016 0.000 0.832 121 S HN 1.076 nan 8.310 nan 0.000 0.492 122 A N 2.823 125.571 122.820 -0.120 0.000 2.386 122 A HA 0.508 4.785 4.320 -0.073 0.000 0.246 122 A C 0.452 177.984 177.584 -0.087 0.000 1.089 122 A CA -0.435 51.429 52.037 -0.289 0.000 0.790 122 A CB 0.242 18.683 19.000 -0.933 0.000 1.042 122 A HN 0.446 nan 8.150 nan 0.000 0.497 123 K N 0.967 121.317 120.400 -0.083 0.000 2.207 123 K HA 0.439 4.715 4.320 -0.073 0.000 0.255 123 K C -0.611 176.086 176.600 0.162 0.000 0.941 123 K CA -0.407 55.914 56.287 0.057 0.000 0.825 123 K CB 0.159 32.669 32.500 0.016 0.000 1.119 123 K HN 0.455 nan 8.250 nan 0.000 0.430 124 T N 2.333 117.020 114.554 0.221 0.000 2.933 124 T HA 0.091 4.397 4.350 -0.073 0.000 0.306 124 T C -0.389 174.400 174.700 0.148 0.000 1.045 124 T CA 0.568 62.816 62.100 0.247 0.000 1.143 124 T CB -0.059 68.921 68.868 0.187 0.000 1.003 124 T HN 0.583 nan 8.240 nan 0.000 0.540 125 T N 2.514 117.151 114.554 0.138 0.000 3.031 125 T HA 0.571 4.877 4.350 -0.073 0.000 0.305 125 T C 0.098 174.748 174.700 -0.083 0.000 0.985 125 T CA -0.770 61.356 62.100 0.044 0.000 1.008 125 T CB 1.321 70.234 68.868 0.076 0.000 1.005 125 T HN 0.801 nan 8.240 nan 0.000 0.444 126 A N 5.480 128.221 122.820 -0.131 0.000 2.531 126 A HA 0.509 4.785 4.320 -0.073 0.000 0.236 126 A C -1.912 175.592 177.584 -0.134 0.000 1.062 126 A CA -0.792 51.110 52.037 -0.224 0.000 0.760 126 A CB -0.302 18.625 19.000 -0.122 0.000 0.995 126 A HN 0.547 nan 8.150 nan 0.000 0.501 127 P HA 0.229 nan 4.420 nan 0.000 0.277 127 P C -0.669 176.565 177.300 -0.110 0.000 1.240 127 P CA -0.302 62.780 63.100 -0.030 0.000 0.798 127 P CB 1.179 32.843 31.700 -0.060 0.000 0.979 128 S N 0.960 116.568 115.700 -0.154 0.000 2.422 128 S HA 0.312 4.738 4.470 -0.073 0.000 0.308 128 S C 0.050 174.289 174.600 -0.602 0.000 1.097 128 S CA -0.593 57.378 58.200 -0.382 0.000 1.099 128 S CB 0.502 63.455 63.200 -0.412 0.000 0.976 128 S HN 0.193 nan 8.310 nan 0.000 0.471 129 V N 5.098 124.706 119.914 -0.510 0.000 2.383 129 V HA 0.394 4.470 4.120 -0.073 0.000 0.275 129 V C -1.176 174.687 176.094 -0.385 0.000 1.036 129 V CA -0.538 61.536 62.300 -0.377 0.000 0.889 129 V CB 0.202 31.907 31.823 -0.197 0.000 0.985 129 V HN 0.734 nan 8.190 nan 0.000 0.459 130 Y N 6.168 126.482 120.300 0.023 0.000 2.350 130 Y HA 0.504 5.010 4.550 -0.074 0.000 0.338 130 Y C -2.135 173.790 175.900 0.041 0.000 0.961 130 Y CA -3.386 54.734 58.100 0.033 0.000 1.100 130 Y CB 1.854 40.337 38.460 0.039 0.000 1.179 130 Y HN 0.435 nan 8.280 nan 0.000 0.454 131 P HA 0.216 nan 4.420 nan 0.000 0.276 131 P C -0.929 176.456 177.300 0.142 0.000 1.230 131 P CA -0.064 63.130 63.100 0.157 0.000 0.776 131 P CB 1.473 33.261 31.700 0.147 0.000 0.888 132 L N 2.762 124.061 121.223 0.126 0.000 2.295 132 L HA 0.643 4.939 4.340 -0.073 0.000 0.281 132 L C 0.379 177.262 176.870 0.022 0.000 1.018 132 L CA -0.600 54.289 54.840 0.083 0.000 0.841 132 L CB 1.345 43.458 42.059 0.091 0.000 1.218 132 L HN 0.394 nan 8.230 nan 0.000 0.424 133 A N 5.264 128.097 122.820 0.022 0.000 2.374 133 A HA 0.941 5.218 4.320 -0.073 0.000 0.317 133 A C -2.578 175.013 177.584 0.011 0.000 1.094 133 A CA -1.448 50.574 52.037 -0.025 0.000 0.765 133 A CB 1.360 20.417 19.000 0.094 0.000 1.268 133 A HN 0.425 nan 8.150 nan 0.000 0.438 134 P HA 0.320 nan 4.420 nan 0.000 0.275 134 P C -0.063 177.299 177.300 0.103 0.000 1.228 134 P CA -0.017 63.107 63.100 0.040 0.000 0.786 134 P CB 1.046 32.766 31.700 0.033 0.000 0.927 135 V N 0.572 120.532 119.914 0.077 0.000 2.583 135 V HA 0.386 4.462 4.120 -0.073 0.000 0.287 135 V C 0.418 176.561 176.094 0.082 0.000 1.051 135 V CA -0.630 61.717 62.300 0.079 0.000 1.010 135 V CB -0.753 31.101 31.823 0.051 0.000 0.988 135 V HN 1.023 nan 8.190 nan 0.000 0.478 136 C N 2.864 122.214 119.300 0.084 0.000 0.168 136 C HA -0.099 4.317 4.460 -0.073 0.000 0.017 136 C C 2.007 177.049 174.990 0.086 0.000 0.171 136 C CA 0.436 59.496 59.018 0.069 0.000 0.499 136 C CB -1.706 26.062 27.740 0.048 0.000 3.212 136 C HN 1.566 nan 8.230 nan 0.000 1.118 137 G N 1.568 110.405 108.800 0.061 0.000 2.777 137 G HA2 0.192 4.109 3.960 -0.073 0.000 0.211 137 G HA3 0.192 4.109 3.960 -0.073 0.000 0.211 137 G C 0.287 175.228 174.900 0.069 0.000 1.149 137 G CA 1.102 46.240 45.100 0.064 0.000 0.785 137 G HN 1.134 nan 8.290 nan 0.000 0.536 138 D N 1.244 121.680 120.400 0.059 0.000 2.474 138 D HA 0.143 4.740 4.640 -0.073 0.000 0.232 138 D C 0.171 176.508 176.300 0.061 0.000 1.177 138 D CA 0.863 54.893 54.000 0.050 0.000 0.876 138 D CB 0.562 41.387 40.800 0.041 0.000 1.208 138 D HN 0.222 nan 8.370 nan 0.000 0.464 139 T N -3.029 111.554 114.554 0.048 0.000 2.868 139 T HA 0.349 4.655 4.350 -0.073 0.000 0.306 139 T C 0.684 175.403 174.700 0.032 0.000 1.224 139 T CA -0.817 61.312 62.100 0.048 0.000 1.012 139 T CB 1.301 70.203 68.868 0.057 0.000 1.221 139 T HN 0.295 nan 8.240 nan 0.000 0.499 140 T N 0.876 115.446 114.554 0.026 0.000 3.118 140 T HA 0.446 4.753 4.350 -0.073 0.000 0.260 140 T C 1.372 176.082 174.700 0.017 0.000 1.139 140 T CA 1.046 63.156 62.100 0.018 0.000 1.085 140 T CB -0.581 68.294 68.868 0.012 0.000 0.934 140 T HN 1.295 nan 8.240 nan 0.000 0.518 141 G N 1.118 109.930 108.800 0.021 0.000 1.800 141 G HA2 -0.110 3.807 3.960 -0.073 0.000 0.054 141 G HA3 -0.110 3.807 3.960 -0.073 0.000 0.054 141 G C 0.986 175.900 174.900 0.022 0.000 0.844 141 G CA 0.357 45.468 45.100 0.019 0.000 1.105 141 G HN 0.368 nan 8.290 nan 0.000 0.327 142 S N -0.280 115.431 115.700 0.018 0.000 2.497 142 S HA 0.523 4.949 4.470 -0.073 0.000 0.218 142 S C 0.859 175.472 174.600 0.021 0.000 1.023 142 S CA 1.222 59.434 58.200 0.019 0.000 0.913 142 S CB 0.492 63.700 63.200 0.013 0.000 0.800 142 S HN 0.776 nan 8.310 nan 0.000 0.505 143 S N 0.970 116.679 115.700 0.015 0.000 2.537 143 S HA 0.747 5.174 4.470 -0.073 0.000 0.301 143 S C -0.929 173.675 174.600 0.006 0.000 1.092 143 S CA -0.600 57.604 58.200 0.006 0.000 1.048 143 S CB 2.000 65.196 63.200 -0.007 0.000 1.053 143 S HN 0.364 nan 8.310 nan 0.000 0.501 144 V N 2.338 122.247 119.914 -0.007 0.000 2.823 144 V HA 0.716 4.793 4.120 -0.073 0.000 0.312 144 V C -0.826 175.203 176.094 -0.108 0.000 1.072 144 V CA -0.183 62.099 62.300 -0.030 0.000 0.937 144 V CB 2.301 34.135 31.823 0.019 0.000 1.013 144 V HN 0.879 nan 8.190 nan 0.000 0.430 145 T N 7.303 121.782 114.554 -0.125 0.000 2.779 145 T HA 0.699 5.005 4.350 -0.073 0.000 0.280 145 T C -0.880 173.684 174.700 -0.227 0.000 0.987 145 T CA -0.203 61.803 62.100 -0.156 0.000 0.966 145 T CB 1.145 69.971 68.868 -0.071 0.000 0.933 145 T HN 0.440 nan 8.240 nan 0.000 0.442 146 L N 2.211 123.248 121.223 -0.311 0.000 2.313 146 L HA 0.925 5.222 4.340 -0.073 0.000 0.268 146 L C 0.676 177.472 176.870 -0.124 0.000 1.010 146 L CA -0.281 54.366 54.840 -0.322 0.000 0.814 146 L CB 1.776 43.520 42.059 -0.525 0.000 1.304 146 L HN 0.825 nan 8.230 nan 0.000 0.441 147 G N -0.981 107.849 108.800 0.051 0.000 2.694 147 G HA2 0.572 4.488 3.960 -0.073 0.000 0.290 147 G HA3 0.572 4.488 3.960 -0.073 0.000 0.290 147 G C -2.074 173.034 174.900 0.347 0.000 1.386 147 G CA -0.427 44.820 45.100 0.245 0.000 0.872 147 G HN 0.634 nan 8.290 nan 0.000 0.475 148 c N 1.247 120.049 118.600 0.337 0.000 2.432 148 c HA 0.689 5.215 4.570 -0.073 0.000 0.334 148 c C -0.349 173.817 174.090 0.127 0.000 1.155 148 c CA -0.660 55.766 56.329 0.162 0.000 1.335 148 c CB -0.278 42.189 42.510 -0.071 0.000 1.964 148 c HN 0.760 nan 8.230 nan 0.000 0.444 149 L N 6.308 127.609 121.223 0.129 0.000 2.289 149 L HA 0.755 5.052 4.340 -0.073 0.000 0.285 149 L C -0.799 176.112 176.870 0.069 0.000 1.049 149 L CA -0.237 54.688 54.840 0.140 0.000 0.804 149 L CB 1.437 43.623 42.059 0.212 0.000 1.195 149 L HN 0.508 nan 8.230 nan 0.000 0.428 150 V N 5.421 125.379 119.914 0.073 0.000 2.327 150 V HA 0.328 4.405 4.120 -0.073 0.000 0.272 150 V C -0.343 175.860 176.094 0.183 0.000 1.019 150 V CA -0.663 61.657 62.300 0.034 0.000 0.814 150 V CB 1.076 32.886 31.823 -0.022 0.000 1.040 150 V HN 0.784 nan 8.190 nan 0.000 0.440 151 K N 1.605 122.091 120.400 0.144 0.000 2.350 151 K HA 0.874 5.150 4.320 -0.073 0.000 0.241 151 K C 0.511 177.229 176.600 0.197 0.000 0.994 151 K CA -0.434 55.984 56.287 0.219 0.000 0.839 151 K CB 2.100 34.711 32.500 0.184 0.000 1.244 151 K HN 0.848 nan 8.250 nan 0.000 0.443 152 G N 1.081 109.980 108.800 0.165 0.000 2.324 152 G HA2 -0.253 3.664 3.960 -0.073 0.000 0.292 152 G HA3 -0.253 3.664 3.960 -0.073 0.000 0.292 152 G C -0.834 174.164 174.900 0.164 0.000 1.079 152 G CA 0.799 45.965 45.100 0.110 0.000 1.026 152 G HN 0.780 nan 8.290 nan 0.000 0.506 153 Y N -1.906 118.491 120.300 0.161 0.000 2.536 153 Y HA 0.881 5.387 4.550 -0.073 0.000 0.347 153 Y C -0.768 175.382 175.900 0.416 0.000 1.000 153 Y CA -3.214 54.994 58.100 0.179 0.000 1.051 153 Y CB 1.653 40.202 38.460 0.150 0.000 1.259 153 Y HN 0.522 nan 8.280 nan 0.000 0.468 154 F N 4.249 124.387 119.950 0.313 0.000 2.654 154 F HA 0.602 5.085 4.527 -0.072 0.000 0.314 154 F C -2.937 173.086 175.800 0.372 0.000 1.116 154 F CA -1.794 56.375 58.000 0.283 0.000 1.017 154 F CB 2.332 41.359 39.000 0.044 0.000 1.285 154 F HN 0.485 nan 8.300 nan 0.000 0.448 155 P HA 0.315 nan 4.420 nan 0.000 0.317 155 P C -1.415 175.847 177.300 -0.064 0.000 1.307 155 P CA -0.155 62.494 63.100 -0.753 0.000 0.749 155 P CB 1.641 32.948 31.700 -0.654 0.000 1.377 156 E N -0.574 119.556 120.200 -0.117 0.000 2.469 156 E HA 0.600 4.906 4.350 -0.073 0.000 0.246 156 E C -2.174 174.331 176.600 -0.158 0.000 0.969 156 E CA -2.044 54.321 56.400 -0.059 0.000 0.881 156 E CB -0.290 29.301 29.700 -0.182 0.000 1.320 156 E HN 0.293 nan 8.360 nan 0.000 0.421 157 P HA 0.189 nan 4.420 nan 0.000 0.278 157 P C -0.741 176.407 177.300 -0.254 0.000 1.266 157 P CA -0.511 62.491 63.100 -0.163 0.000 0.807 157 P CB 1.225 32.845 31.700 -0.133 0.000 1.094 158 V N 0.346 120.110 119.914 -0.250 0.000 2.815 158 V HA 0.364 4.440 4.120 -0.073 0.000 0.314 158 V C 0.144 176.107 176.094 -0.219 0.000 1.064 158 V CA -0.290 61.804 62.300 -0.343 0.000 0.952 158 V CB 2.081 33.572 31.823 -0.555 0.000 1.020 158 V HN 0.610 nan 8.190 nan 0.000 0.439 159 T N 5.626 120.061 114.554 -0.198 0.000 3.053 159 T HA 0.348 4.654 4.350 -0.073 0.000 0.363 159 T C -0.505 174.098 174.700 -0.161 0.000 1.239 159 T CA -0.229 61.782 62.100 -0.149 0.000 1.071 159 T CB 0.327 69.123 68.868 -0.119 0.000 1.089 159 T HN 0.283 nan 8.240 nan 0.000 0.527 160 L N 3.055 124.177 121.223 -0.168 0.000 2.418 160 L HA 0.793 5.090 4.340 -0.073 0.000 0.265 160 L C 0.253 176.993 176.870 -0.217 0.000 1.143 160 L CA 0.568 55.272 54.840 -0.227 0.000 0.809 160 L CB 1.399 43.333 42.059 -0.209 0.000 1.124 160 L HN 0.667 nan 8.230 nan 0.000 0.456 161 T N 2.548 116.902 114.554 -0.333 0.000 2.775 161 T HA 0.435 4.742 4.350 -0.073 0.000 0.320 161 T C -2.122 172.365 174.700 -0.355 0.000 1.597 161 T CA -0.474 61.495 62.100 -0.218 0.000 1.022 161 T CB 0.520 69.327 68.868 -0.100 0.000 1.485 161 T HN 0.494 nan 8.240 nan 0.000 0.494 162 W N 2.223 123.508 121.300 -0.025 0.000 2.632 162 W HA 0.559 5.181 4.660 -0.063 0.000 0.328 162 W C 0.374 176.888 176.519 -0.009 0.000 1.044 162 W CA -0.546 56.789 57.345 -0.017 0.000 1.225 162 W CB 0.957 30.402 29.460 -0.024 0.000 1.396 162 W HN 0.746 nan 8.180 nan 0.000 0.499 163 N N 2.235 121.079 118.700 0.241 0.000 2.678 163 N HA -0.241 4.455 4.740 -0.073 0.000 0.268 163 N C 0.192 175.756 175.510 0.090 0.000 1.010 163 N CA 1.727 54.865 53.050 0.146 0.000 0.784 163 N CB -1.310 37.266 38.487 0.147 0.000 0.905 163 N HN 0.623 nan 8.380 nan 0.000 0.552 164 S N -2.409 113.323 115.700 0.052 0.000 3.473 164 S HA -0.201 4.225 4.470 -0.073 0.000 0.339 164 S C 1.341 175.960 174.600 0.032 0.000 1.148 164 S CA 1.937 60.152 58.200 0.025 0.000 0.969 164 S CB -1.602 61.611 63.200 0.022 0.000 0.936 164 S HN 1.522 nan 8.310 nan 0.000 0.530 165 G N -0.694 108.139 108.800 0.056 0.000 2.159 165 G HA2 -0.339 3.578 3.960 -0.073 0.000 0.256 165 G HA3 -0.339 3.578 3.960 -0.073 0.000 0.256 165 G C 0.685 175.618 174.900 0.056 0.000 0.977 165 G CA 0.627 45.761 45.100 0.056 0.000 0.652 165 G HN 0.912 nan 8.290 nan 0.000 0.531 166 S N -0.889 114.849 115.700 0.062 0.000 2.496 166 S HA 0.276 4.703 4.470 -0.073 0.000 0.224 166 S C 0.886 175.514 174.600 0.047 0.000 0.996 166 S CA 0.537 58.765 58.200 0.047 0.000 0.927 166 S CB 0.283 63.510 63.200 0.046 0.000 0.774 166 S HN 0.570 nan 8.310 nan 0.000 0.524 167 L N 2.219 123.486 121.223 0.074 0.000 2.324 167 L HA 0.369 4.666 4.340 -0.073 0.000 0.274 167 L C 0.448 177.343 176.870 0.042 0.000 1.012 167 L CA -0.194 54.671 54.840 0.042 0.000 0.859 167 L CB 1.169 43.258 42.059 0.050 0.000 1.224 167 L HN 0.196 nan 8.230 nan 0.000 0.429 168 S N -0.055 115.645 115.700 -0.001 0.000 2.604 168 S HA 0.112 4.539 4.470 -0.073 0.000 0.235 168 S C 0.492 175.050 174.600 -0.069 0.000 1.043 168 S CA 0.092 58.287 58.200 -0.008 0.000 0.997 168 S CB 0.306 63.510 63.200 0.006 0.000 0.956 168 S HN 0.579 nan 8.310 nan 0.000 0.535 169 S N 0.920 116.569 115.700 -0.085 0.000 2.537 169 S HA 0.629 5.056 4.470 -0.073 0.000 0.275 169 S C 1.085 175.585 174.600 -0.168 0.000 1.272 169 S CA 0.134 58.269 58.200 -0.108 0.000 1.050 169 S CB 0.591 63.746 63.200 -0.076 0.000 0.961 169 S HN 1.608 nan 8.310 nan 0.000 0.496 170 G N 0.668 109.341 108.800 -0.211 0.000 2.137 170 G HA2 -0.171 3.745 3.960 -0.073 0.000 0.237 170 G HA3 -0.171 3.745 3.960 -0.073 0.000 0.237 170 G C -0.027 174.637 174.900 -0.394 0.000 1.002 170 G CA -0.001 44.938 45.100 -0.268 0.000 0.702 170 G HN 2.049 nan 8.290 nan 0.000 0.515 171 V N -2.550 117.104 119.914 -0.432 0.000 2.581 171 V HA 0.886 4.962 4.120 -0.073 0.000 0.303 171 V C -0.254 175.532 176.094 -0.514 0.000 1.041 171 V CA -1.417 60.654 62.300 -0.383 0.000 0.907 171 V CB 1.875 33.606 31.823 -0.153 0.000 0.994 171 V HN 0.310 nan 8.190 nan 0.000 0.442 172 H N 2.370 121.386 119.070 -0.090 0.000 2.970 172 H HA 0.474 5.010 4.556 -0.033 0.000 0.315 172 H C -0.665 174.449 175.328 -0.356 0.000 0.992 172 H CA -0.385 55.485 56.048 -0.296 0.000 1.363 172 H CB 1.891 31.409 29.762 -0.408 0.000 1.532 172 H HN 0.796 nan 8.280 nan 0.000 0.514 173 T N 5.259 119.698 114.554 -0.192 0.000 2.781 173 T HA 0.267 4.574 4.350 -0.073 0.000 0.305 173 T C 0.331 174.909 174.700 -0.203 0.000 1.001 173 T CA -0.488 61.563 62.100 -0.083 0.000 0.950 173 T CB -0.275 68.594 68.868 0.002 0.000 0.955 173 T HN 0.165 nan 8.240 nan 0.000 0.471 174 F N 3.807 123.820 119.950 0.104 0.000 2.399 174 F HA 0.370 4.864 4.527 -0.054 0.000 0.342 174 F C -1.661 174.175 175.800 0.061 0.000 1.106 174 F CA -2.555 55.491 58.000 0.076 0.000 1.196 174 F CB -0.191 38.853 39.000 0.072 0.000 1.163 174 F HN 0.331 nan 8.300 nan 0.000 0.547 175 P HA 0.116 nan 4.420 nan 0.000 0.267 175 P C -0.911 176.473 177.300 0.139 0.000 1.200 175 P CA -0.208 62.963 63.100 0.119 0.000 0.772 175 P CB 0.494 32.251 31.700 0.095 0.000 0.855 176 A N 2.719 125.588 122.820 0.081 0.000 2.401 176 A HA 0.387 4.663 4.320 -0.073 0.000 0.259 176 A C 0.017 177.689 177.584 0.147 0.000 1.103 176 A CA -0.164 51.932 52.037 0.098 0.000 0.789 176 A CB -0.025 18.946 19.000 -0.049 0.000 1.035 176 A HN 0.373 nan 8.150 nan 0.000 0.491 177 V N 2.280 122.317 119.914 0.205 0.000 2.966 177 V HA 0.474 4.551 4.120 -0.073 0.000 0.317 177 V C -0.409 175.850 176.094 0.276 0.000 1.070 177 V CA -0.656 61.764 62.300 0.201 0.000 1.008 177 V CB 1.652 33.550 31.823 0.125 0.000 1.070 177 V HN 0.795 nan 8.190 nan 0.000 0.457 178 L N 2.791 124.116 121.223 0.170 0.000 2.319 178 L HA 0.574 4.870 4.340 -0.073 0.000 0.281 178 L C -0.645 176.202 176.870 -0.039 0.000 1.005 178 L CA -0.144 54.696 54.840 0.001 0.000 0.828 178 L CB 1.512 43.516 42.059 -0.091 0.000 1.227 178 L HN 0.692 nan 8.230 nan 0.000 0.415 179 Q N 3.434 123.195 119.800 -0.066 0.000 2.506 179 Q HA 0.545 4.841 4.340 -0.073 0.000 0.242 179 Q C -0.089 175.858 176.000 -0.088 0.000 1.060 179 Q CA -0.251 55.522 55.803 -0.051 0.000 0.826 179 Q CB 1.218 29.945 28.738 -0.019 0.000 1.169 179 Q HN 0.641 nan 8.270 nan 0.000 0.521 180 S N 3.584 119.226 115.700 -0.096 0.000 3.386 180 S HA -0.191 4.235 4.470 -0.073 0.000 0.403 180 S C -0.231 174.263 174.600 -0.177 0.000 0.893 180 S CA 0.880 59.011 58.200 -0.115 0.000 1.336 180 S CB -1.102 62.049 63.200 -0.082 0.000 0.925 180 S HN 0.918 nan 8.310 nan 0.000 0.589 181 D N -1.446 118.801 120.400 -0.255 0.000 3.077 181 D HA -0.200 4.396 4.640 -0.073 0.000 0.212 181 D C -0.162 175.896 176.300 -0.403 0.000 1.125 181 D CA 1.442 55.187 54.000 -0.424 0.000 0.970 181 D CB -1.010 39.542 40.800 -0.413 0.000 1.110 181 D HN 0.608 nan 8.370 nan 0.000 0.419 182 L N 0.074 121.127 121.223 -0.283 0.000 2.455 182 L HA 0.423 4.719 4.340 -0.073 0.000 0.264 182 L C -0.645 176.082 176.870 -0.238 0.000 0.968 182 L CA -0.946 53.777 54.840 -0.196 0.000 0.827 182 L CB 1.672 43.675 42.059 -0.094 0.000 1.317 182 L HN -0.230 nan 8.230 nan 0.000 0.407 183 Y N 0.648 120.808 120.300 -0.234 0.000 2.334 183 Y HA 0.519 5.027 4.550 -0.070 0.000 0.328 183 Y C 0.373 176.122 175.900 -0.252 0.000 1.130 183 Y CA -0.547 57.314 58.100 -0.398 0.000 1.163 183 Y CB 2.155 40.033 38.460 -0.969 0.000 1.207 183 Y HN 0.356 nan 8.280 nan 0.000 0.471 184 T N 4.773 119.433 114.554 0.177 0.000 2.848 184 T HA 0.565 4.871 4.350 -0.073 0.000 0.285 184 T C -1.434 173.431 174.700 0.276 0.000 0.995 184 T CA -0.539 61.699 62.100 0.231 0.000 0.970 184 T CB 1.142 70.104 68.868 0.156 0.000 0.976 184 T HN 0.392 nan 8.240 nan 0.000 0.441 185 L N 3.047 124.461 121.223 0.319 0.000 2.354 185 L HA 0.899 5.195 4.340 -0.073 0.000 0.264 185 L C -0.669 176.320 176.870 0.197 0.000 1.008 185 L CA -0.148 54.846 54.840 0.257 0.000 0.819 185 L CB 2.169 44.377 42.059 0.249 0.000 1.339 185 L HN 0.784 nan 8.230 nan 0.000 0.420 186 S N 1.427 117.262 115.700 0.226 0.000 2.556 186 S HA 0.868 5.295 4.470 -0.073 0.000 0.271 186 S C -1.035 173.795 174.600 0.382 0.000 1.135 186 S CA -0.618 57.727 58.200 0.241 0.000 0.858 186 S CB 1.598 64.900 63.200 0.169 0.000 1.114 186 S HN 0.822 nan 8.310 nan 0.000 0.468 187 S N 0.707 116.631 115.700 0.373 0.000 2.541 187 S HA 0.841 5.268 4.470 -0.073 0.000 0.271 187 S C -1.235 173.703 174.600 0.563 0.000 1.133 187 S CA -0.310 58.169 58.200 0.466 0.000 0.876 187 S CB 1.463 64.876 63.200 0.354 0.000 1.105 187 S HN 1.654 nan 8.310 nan 0.000 0.470 188 S N 1.939 117.931 115.700 0.485 0.000 2.536 188 S HA 0.815 5.242 4.470 -0.073 0.000 0.287 188 S C -1.100 173.461 174.600 -0.066 0.000 1.101 188 S CA -0.744 57.613 58.200 0.262 0.000 0.950 188 S CB 1.458 64.838 63.200 0.300 0.000 1.056 188 S HN 0.978 nan 8.310 nan 0.000 0.481 189 V N 1.902 121.550 119.914 -0.443 0.000 2.735 189 V HA 0.773 4.850 4.120 -0.073 0.000 0.310 189 V C -0.985 174.850 176.094 -0.432 0.000 1.061 189 V CA -0.087 61.796 62.300 -0.695 0.000 0.913 189 V CB 2.243 33.170 31.823 -1.493 0.000 1.005 189 V HN 1.113 nan 8.190 nan 0.000 0.428 190 T N 6.201 120.566 114.554 -0.315 0.000 2.809 190 T HA 0.664 4.970 4.350 -0.073 0.000 0.284 190 T C -0.555 174.039 174.700 -0.177 0.000 0.992 190 T CA -0.254 61.726 62.100 -0.201 0.000 0.957 190 T CB 1.184 69.987 68.868 -0.108 0.000 0.942 190 T HN 1.053 nan 8.240 nan 0.000 0.439 191 V N 0.758 120.584 119.914 -0.146 0.000 3.141 191 V HA 0.877 4.953 4.120 -0.073 0.000 0.312 191 V C 0.275 176.354 176.094 -0.024 0.000 1.157 191 V CA -1.302 60.948 62.300 -0.083 0.000 1.041 191 V CB 1.446 33.225 31.823 -0.074 0.000 1.071 191 V HN 0.851 nan 8.190 nan 0.000 0.441 192 T N -0.311 114.245 114.554 0.003 0.000 2.916 192 T HA 0.199 4.505 4.350 -0.073 0.000 0.303 192 T C 1.284 176.024 174.700 0.067 0.000 1.025 192 T CA 0.372 62.487 62.100 0.026 0.000 1.142 192 T CB 0.808 69.689 68.868 0.020 0.000 0.947 192 T HN 1.713 nan 8.240 nan 0.000 0.544 193 S N 1.985 117.728 115.700 0.072 0.000 2.528 193 S HA -0.118 4.309 4.470 -0.073 0.000 0.244 193 S C 1.811 176.466 174.600 0.092 0.000 0.982 193 S CA 0.737 59.004 58.200 0.110 0.000 0.953 193 S CB -0.710 62.542 63.200 0.087 0.000 0.754 193 S HN 0.698 nan 8.310 nan 0.000 0.529 194 S N 2.074 117.812 115.700 0.064 0.000 2.371 194 S HA -0.056 4.371 4.470 -0.073 0.000 0.221 194 S C 2.368 176.996 174.600 0.047 0.000 1.036 194 S CA 1.226 59.450 58.200 0.040 0.000 0.965 194 S CB -0.838 62.378 63.200 0.026 0.000 0.845 194 S HN 0.917 nan 8.310 nan 0.000 0.475 195 T N -1.565 113.032 114.554 0.071 0.000 2.746 195 T HA -0.125 4.181 4.350 -0.073 0.000 0.267 195 T C 0.327 175.108 174.700 0.135 0.000 1.039 195 T CA 0.636 62.787 62.100 0.085 0.000 1.142 195 T CB -0.319 68.600 68.868 0.085 0.000 0.866 195 T HN 0.480 nan 8.240 nan 0.000 0.444 196 W N 3.420 124.714 121.300 -0.010 0.000 2.573 196 W HA 0.519 5.139 4.660 -0.068 0.000 0.326 196 W C -2.267 174.253 176.519 0.002 0.000 1.049 196 W CA -2.558 54.785 57.345 -0.003 0.000 1.220 196 W CB 1.894 31.348 29.460 -0.010 0.000 1.373 196 W HN -0.114 nan 8.180 nan 0.000 0.507 197 P HA 0.025 nan 4.420 nan 0.000 0.257 197 P C 0.607 177.639 177.300 -0.447 0.000 1.325 197 P CA 0.449 62.801 63.100 -1.246 0.000 0.850 197 P CB 0.548 31.402 31.700 -1.410 0.000 1.324 198 S N -0.219 115.334 115.700 -0.244 0.000 2.419 198 S HA -0.082 4.345 4.470 -0.073 0.000 0.233 198 S C 0.936 175.500 174.600 -0.060 0.000 1.016 198 S CA 0.966 59.094 58.200 -0.121 0.000 0.974 198 S CB -0.254 62.905 63.200 -0.068 0.000 0.786 198 S HN 0.441 nan 8.310 nan 0.000 0.492 199 Q N 0.937 120.725 119.800 -0.020 0.000 2.321 199 Q HA 0.393 4.689 4.340 -0.073 0.000 0.270 199 Q C -1.039 175.024 176.000 0.105 0.000 1.032 199 Q CA -0.335 55.492 55.803 0.040 0.000 0.784 199 Q CB 1.981 30.753 28.738 0.058 0.000 1.264 199 Q HN 0.057 nan 8.270 nan 0.000 0.448 200 S N 2.551 118.310 115.700 0.099 0.000 2.558 200 S HA 0.108 4.534 4.470 -0.073 0.000 0.293 200 S C 0.041 174.776 174.600 0.225 0.000 1.292 200 S CA 0.187 58.483 58.200 0.160 0.000 1.063 200 S CB 0.220 63.487 63.200 0.112 0.000 0.831 200 S HN 0.369 nan 8.310 nan 0.000 0.499 201 I N 3.278 124.035 120.570 0.312 0.000 2.447 201 I HA 0.334 4.460 4.170 -0.073 0.000 0.287 201 I C 0.021 176.320 176.117 0.303 0.000 1.023 201 I CA -0.170 61.304 61.300 0.289 0.000 1.083 201 I CB 1.415 39.547 38.000 0.221 0.000 1.245 201 I HN 0.494 nan 8.210 nan 0.000 0.434 202 T N 4.502 119.233 114.554 0.295 0.000 2.876 202 T HA 0.270 4.577 4.350 -0.073 0.000 0.289 202 T C -0.638 174.150 174.700 0.147 0.000 1.014 202 T CA -0.354 61.870 62.100 0.206 0.000 0.986 202 T CB 2.185 71.123 68.868 0.117 0.000 1.021 202 T HN 0.671 nan 8.240 nan 0.000 0.458 203 c N 3.848 122.414 118.600 -0.058 0.000 2.307 203 c HA 0.536 5.062 4.570 -0.073 0.000 0.340 203 c C -0.075 173.841 174.090 -0.290 0.000 1.275 203 c CA -0.711 55.345 56.329 -0.455 0.000 1.811 203 c CB -1.455 40.739 42.510 -0.526 0.000 2.372 203 c HN 0.932 nan 8.230 nan 0.000 0.531 204 N N 4.364 122.870 118.700 -0.324 0.000 2.558 204 N HA 0.464 5.161 4.740 -0.073 0.000 0.242 204 N C -1.094 174.286 175.510 -0.217 0.000 0.979 204 N CA -0.460 52.470 53.050 -0.200 0.000 0.931 204 N CB 1.538 39.944 38.487 -0.134 0.000 1.122 204 N HN 0.474 nan 8.380 nan 0.000 0.508 205 V N 1.417 121.219 119.914 -0.186 0.000 2.472 205 V HA 0.803 4.880 4.120 -0.073 0.000 0.290 205 V C -0.046 175.972 176.094 -0.127 0.000 1.037 205 V CA -0.663 61.529 62.300 -0.178 0.000 0.908 205 V CB 1.318 33.029 31.823 -0.186 0.000 0.985 205 V HN 0.686 nan 8.190 nan 0.000 0.454 206 A N 3.113 125.858 122.820 -0.125 0.000 2.374 206 A HA 0.701 4.977 4.320 -0.073 0.000 0.305 206 A C -0.896 176.644 177.584 -0.073 0.000 1.053 206 A CA -0.454 51.534 52.037 -0.081 0.000 0.726 206 A CB 1.159 20.110 19.000 -0.080 0.000 1.229 206 A HN 0.897 nan 8.150 nan 0.000 0.431 207 H N 5.419 124.414 119.070 -0.126 0.000 2.569 207 H HA 0.283 4.795 4.556 -0.073 0.000 0.247 207 H C -2.212 173.081 175.328 -0.059 0.000 1.346 207 H CA -1.664 54.313 56.048 -0.118 0.000 1.502 207 H CB 1.675 31.362 29.762 -0.124 0.000 1.512 207 H HN 0.466 nan 8.280 nan 0.000 0.502 208 P HA -0.127 nan 4.420 nan 0.000 0.219 208 P C 1.166 178.492 177.300 0.043 0.000 1.146 208 P CA 1.068 64.162 63.100 -0.010 0.000 0.808 208 P CB 0.211 31.877 31.700 -0.057 0.000 0.779 209 A N 0.377 123.214 122.820 0.030 0.000 2.216 209 A HA -0.031 4.245 4.320 -0.073 0.000 0.214 209 A C 1.750 179.480 177.584 0.243 0.000 1.160 209 A CA 1.629 53.739 52.037 0.122 0.000 0.725 209 A CB -0.861 18.197 19.000 0.098 0.000 0.784 209 A HN 0.428 nan 8.150 nan 0.000 0.472 210 S N -3.534 112.346 115.700 0.300 0.000 3.067 210 S HA 0.248 4.675 4.470 -0.073 0.000 0.253 210 S C 0.409 175.065 174.600 0.093 0.000 0.942 210 S CA 0.676 58.969 58.200 0.154 0.000 1.197 210 S CB -0.629 62.602 63.200 0.052 0.000 1.143 210 S HN 0.646 nan 8.310 nan 0.000 0.638 211 S N 1.417 117.174 115.700 0.095 0.000 3.420 211 S HA -0.156 4.270 4.470 -0.073 0.000 0.367 211 S C 0.383 175.001 174.600 0.031 0.000 1.063 211 S CA 1.297 59.526 58.200 0.048 0.000 1.073 211 S CB -2.135 61.083 63.200 0.030 0.000 0.905 211 S HN 0.833 nan 8.310 nan 0.000 0.485 212 T N 1.972 116.551 114.554 0.042 0.000 2.897 212 T HA 0.453 4.760 4.350 -0.073 0.000 0.294 212 T C 0.241 174.939 174.700 -0.003 0.000 1.004 212 T CA -0.238 61.864 62.100 0.004 0.000 1.106 212 T CB 1.217 70.069 68.868 -0.026 0.000 0.949 212 T HN 0.358 nan 8.240 nan 0.000 0.520 213 K N 3.000 123.387 120.400 -0.022 0.000 2.764 213 K HA 0.463 4.739 4.320 -0.073 0.000 0.239 213 K C -1.555 175.020 176.600 -0.042 0.000 1.048 213 K CA -0.421 55.846 56.287 -0.034 0.000 1.057 213 K CB 0.709 33.194 32.500 -0.025 0.000 1.251 213 K HN 0.376 nan 8.250 nan 0.000 0.524 214 V N 2.332 122.210 119.914 -0.061 0.000 2.612 214 V HA 0.418 4.494 4.120 -0.073 0.000 0.301 214 V C -0.445 175.608 176.094 -0.069 0.000 1.046 214 V CA -0.626 61.637 62.300 -0.062 0.000 0.946 214 V CB 1.796 33.572 31.823 -0.078 0.000 1.003 214 V HN 0.682 nan 8.190 nan 0.000 0.459 215 D N 2.791 123.162 120.400 -0.047 0.000 2.378 215 D HA 0.259 4.855 4.640 -0.073 0.000 0.265 215 D C -0.446 175.843 176.300 -0.019 0.000 1.229 215 D CA -0.574 53.402 54.000 -0.041 0.000 0.914 215 D CB 1.754 42.542 40.800 -0.020 0.000 1.140 215 D HN 0.335 nan 8.370 nan 0.000 0.516 216 K N 1.396 121.778 120.400 -0.031 0.000 2.205 216 K HA 0.205 4.482 4.320 -0.073 0.000 0.279 216 K C -0.252 176.380 176.600 0.053 0.000 1.027 216 K CA -0.429 55.864 56.287 0.011 0.000 0.932 216 K CB 1.059 33.560 32.500 0.002 0.000 1.032 216 K HN 0.017 nan 8.250 nan 0.000 0.466 217 K N 5.374 125.827 120.400 0.089 0.000 2.213 217 K HA 0.265 4.541 4.320 -0.073 0.000 0.270 217 K C -0.511 176.200 176.600 0.185 0.000 1.002 217 K CA -0.679 55.691 56.287 0.137 0.000 0.868 217 K CB 0.633 33.205 32.500 0.120 0.000 1.093 217 K HN 0.532 nan 8.250 nan 0.000 0.454 218 I N 5.451 126.173 120.570 0.252 0.000 2.372 218 I HA 0.062 4.188 4.170 -0.073 0.000 0.298 218 I C 0.455 176.849 176.117 0.462 0.000 1.137 218 I CA 0.214 61.688 61.300 0.290 0.000 1.314 218 I CB -0.064 38.053 38.000 0.195 0.000 1.444 218 I HN 0.557 nan 8.210 nan 0.000 0.541 219 E N 7.601 128.006 120.200 0.342 0.000 2.283 219 E HA 0.459 4.766 4.350 -0.073 0.000 0.267 219 E C -2.169 174.665 176.600 0.389 0.000 1.045 219 E CA -1.744 54.836 56.400 0.299 0.000 0.884 219 E CB 0.767 30.563 29.700 0.160 0.000 1.106 219 E HN 0.266 nan 8.360 nan 0.000 0.408 220 P HA 0.259 nan 4.420 nan 0.000 0.276 220 P C -0.534 176.860 177.300 0.156 0.000 1.244 220 P CA -0.229 63.004 63.100 0.221 0.000 0.801 220 P CB 0.690 32.324 31.700 -0.109 0.000 1.006 221 R N -0.645 119.946 120.500 0.152 0.000 2.795 221 R HA 0.836 5.132 4.340 -0.073 0.000 0.268 221 R C -0.413 175.932 176.300 0.074 0.000 1.041 221 R CA -1.184 54.975 56.100 0.098 0.000 0.927 221 R CB 0.407 30.768 30.300 0.102 0.000 1.235 221 R HN 0.469 nan 8.270 nan 0.000 0.463 222 G N 0.139 108.971 108.800 0.053 0.000 2.613 222 G HA2 0.567 4.484 3.960 -0.073 0.000 0.303 222 G HA3 0.567 4.484 3.960 -0.073 0.000 0.303 222 G C -2.422 172.501 174.900 0.037 0.000 1.312 222 G CA -1.836 43.288 45.100 0.040 0.000 1.036 222 G HN 0.394 nan 8.290 nan 0.000 0.513 223 P HA 0.230 nan 4.420 nan 0.000 0.266 223 P C 0.544 177.855 177.300 0.019 0.000 1.215 223 P CA 0.305 63.419 63.100 0.023 0.000 0.763 223 P CB 0.343 32.055 31.700 0.019 0.000 0.806 224 T N 0.000 114.564 114.554 0.017 0.000 3.816 224 T HA 0.000 4.306 4.350 -0.073 0.000 0.228 224 T CA 0.000 62.106 62.100 0.010 0.000 1.349 224 T CB 0.000 68.871 68.868 0.004 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658