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 1ktd_1_D DATA FIRST_RESID 1 DATA SEQUENCE AADLIAYLKQ ASAKGGGGSL VGGGSGGGGS RPWFLEYCKS EcHFYNGTQR DATA SEQUENCE VRLLVRYFYN LEENLRFDSD VGEFRAVTEL GRPDAENWNS QPEFLEQKRA DATA SEQUENCE EVDTVcRHNY EIFDNFLVPR RVEPTVTVYP TKTQPLEHHN LLVcSVSDFY DATA SEQUENCE PGNIEVRWFR NGKEEKTGIV STGLVRNGDW TFQTLVMLET VPQSGEVYTc DATA SEQUENCE QVEHPSLTDP VTVEW 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 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 A N 1.320 124.098 122.820 -0.071 0.000 2.701 2 A HA 0.381 4.701 4.320 0.000 0.000 0.290 2 A C 0.169 177.722 177.584 -0.052 0.000 1.534 2 A CA 0.558 52.547 52.037 -0.080 0.000 1.137 2 A CB -0.563 18.385 19.000 -0.087 0.000 1.032 2 A HN 0.510 nan 8.150 nan 0.000 0.580 3 D N 0.509 120.873 120.400 -0.060 0.000 2.411 3 D HA 0.324 4.964 4.640 0.000 0.000 0.251 3 D C 0.000 176.306 176.300 0.009 0.000 1.201 3 D CA -0.209 53.774 54.000 -0.028 0.000 0.996 3 D CB 0.902 41.647 40.800 -0.092 0.000 1.101 3 D HN 0.419 nan 8.370 nan 0.000 0.504 4 L N 0.914 122.187 121.223 0.084 0.000 2.292 4 L HA 0.334 4.674 4.340 0.000 0.000 0.284 4 L C -0.475 176.502 176.870 0.179 0.000 1.065 4 L CA -0.251 54.655 54.840 0.110 0.000 0.806 4 L CB 0.601 42.724 42.059 0.106 0.000 1.175 4 L HN 0.239 nan 8.230 nan 0.000 0.431 5 I N 5.182 125.835 120.570 0.140 0.000 2.496 5 I HA 0.326 4.496 4.170 0.000 0.000 0.285 5 I C 0.582 176.834 176.117 0.224 0.000 1.080 5 I CA -0.062 61.335 61.300 0.162 0.000 1.404 5 I CB 1.018 39.124 38.000 0.177 0.000 1.403 5 I HN 0.819 nan 8.210 nan 0.000 0.539 6 A N 7.176 130.138 122.820 0.237 0.000 2.310 6 A HA 0.609 4.929 4.320 0.000 0.000 0.299 6 A C -0.749 176.949 177.584 0.191 0.000 1.147 6 A CA -0.370 51.743 52.037 0.125 0.000 0.818 6 A CB 0.470 19.425 19.000 -0.074 0.000 1.096 6 A HN 0.685 nan 8.150 nan 0.000 0.495 7 Y N -0.029 120.308 120.300 0.061 0.000 2.602 7 Y HA 0.765 5.315 4.550 0.000 0.000 0.330 7 Y C -0.847 175.078 175.900 0.042 0.000 1.114 7 Y CA -1.665 56.477 58.100 0.069 0.000 1.182 7 Y CB 0.675 39.178 38.460 0.071 0.000 1.305 7 Y HN 0.384 nan 8.280 nan 0.000 0.502 8 L N 3.294 124.602 121.223 0.140 0.000 2.305 8 L HA 0.316 4.656 4.340 0.000 0.000 0.281 8 L C -0.360 176.566 176.870 0.094 0.000 1.085 8 L CA -0.642 54.210 54.840 0.020 0.000 0.813 8 L CB 0.577 42.660 42.059 0.041 0.000 1.157 8 L HN 0.465 nan 8.230 nan 0.000 0.436 9 K N 2.635 123.021 120.400 -0.023 0.000 2.383 9 K HA 0.128 4.448 4.320 0.000 0.000 0.286 9 K C -0.153 176.529 176.600 0.137 0.000 1.051 9 K CA -0.309 56.023 56.287 0.075 0.000 0.974 9 K CB 0.501 33.009 32.500 0.013 0.000 0.968 9 K HN 0.371 nan 8.250 nan 0.000 0.475 10 Q N 1.727 121.629 119.800 0.170 0.000 2.296 10 Q HA 0.316 4.657 4.340 0.000 0.000 0.262 10 Q C -0.781 175.238 176.000 0.032 0.000 0.981 10 Q CA -0.031 55.864 55.803 0.154 0.000 0.905 10 Q CB 0.904 29.754 28.738 0.188 0.000 1.186 10 Q HN 0.647 nan 8.270 nan 0.000 0.399 11 A N 3.435 126.199 122.820 -0.094 0.000 2.340 11 A HA 0.558 4.878 4.320 0.000 0.000 0.268 11 A C -0.375 177.159 177.584 -0.084 0.000 1.100 11 A CA -0.455 51.313 52.037 -0.447 0.000 0.803 11 A CB 0.778 18.975 19.000 -1.338 0.000 1.043 11 A HN 0.728 nan 8.150 nan 0.000 0.488 12 S N 0.833 116.498 115.700 -0.058 0.000 2.452 12 S HA 0.526 4.997 4.470 0.000 0.000 0.284 12 S C 0.421 175.208 174.600 0.311 0.000 1.171 12 S CA -0.152 58.123 58.200 0.124 0.000 1.064 12 S CB 0.982 64.195 63.200 0.022 0.000 0.967 12 S HN 1.109 nan 8.310 nan 0.000 0.484 13 A N 3.606 126.574 122.820 0.246 0.000 2.371 13 A HA 0.404 4.724 4.320 0.000 0.000 0.257 13 A C 0.218 177.786 177.584 -0.027 0.000 1.089 13 A CA -0.424 51.630 52.037 0.028 0.000 0.794 13 A CB 0.282 19.210 19.000 -0.120 0.000 1.029 13 A HN 0.738 nan 8.150 nan 0.000 0.488 14 K N 1.973 122.314 120.400 -0.097 0.000 2.253 14 K HA 0.463 4.783 4.320 0.000 0.000 0.277 14 K C 0.457 176.998 176.600 -0.099 0.000 1.053 14 K CA -0.035 56.208 56.287 -0.074 0.000 0.892 14 K CB 0.747 33.206 32.500 -0.067 0.000 1.102 14 K HN 0.836 nan 8.250 nan 0.000 0.469 15 G N 1.558 110.313 108.800 -0.075 0.000 2.557 15 G HA2 0.645 4.605 3.960 0.000 0.000 0.302 15 G HA3 0.645 4.605 3.960 0.000 0.000 0.302 15 G C 0.265 175.124 174.900 -0.069 0.000 1.311 15 G CA -0.001 45.050 45.100 -0.082 0.000 1.030 15 G HN 0.877 nan 8.290 nan 0.000 0.509 16 G N -1.274 107.485 108.800 -0.068 0.000 2.680 16 G HA2 0.334 4.294 3.960 0.000 0.000 0.222 16 G HA3 0.334 4.294 3.960 0.000 0.000 0.222 16 G C 0.712 175.576 174.900 -0.060 0.000 1.460 16 G CA 0.316 45.382 45.100 -0.056 0.000 1.275 16 G HN 1.755 nan 8.290 nan 0.000 0.506 17 G N 0.319 109.084 108.800 -0.057 0.000 2.442 17 G HA2 0.720 4.680 3.960 0.000 0.000 0.249 17 G HA3 0.720 4.680 3.960 0.000 0.000 0.249 17 G C 0.685 175.544 174.900 -0.068 0.000 1.263 17 G CA 1.331 46.398 45.100 -0.056 0.000 0.846 17 G HN 2.373 nan 8.290 nan 0.000 0.555 18 G N -1.157 107.605 108.800 -0.064 0.000 3.226 18 G HA2 0.434 4.394 3.960 0.000 0.000 0.685 18 G HA3 0.434 4.394 3.960 0.000 0.000 0.685 18 G C -0.494 174.360 174.900 -0.076 0.000 1.207 18 G CA 0.159 45.215 45.100 -0.073 0.000 0.877 18 G HN 1.795 nan 8.290 nan 0.000 0.585 19 S N 1.490 117.150 115.700 -0.066 0.000 2.582 19 S HA 0.616 5.086 4.470 0.000 0.000 0.287 19 S C -0.267 174.304 174.600 -0.050 0.000 1.146 19 S CA -0.707 57.455 58.200 -0.063 0.000 0.941 19 S CB 0.754 63.921 63.200 -0.055 0.000 1.115 19 S HN 0.995 nan 8.310 nan 0.000 0.458 20 L N 3.403 124.598 121.223 -0.047 0.000 2.399 20 L HA 0.601 4.941 4.340 0.000 0.000 0.265 20 L C -0.010 176.849 176.870 -0.018 0.000 1.089 20 L CA -1.124 53.698 54.840 -0.031 0.000 0.802 20 L CB 1.395 43.437 42.059 -0.027 0.000 1.180 20 L HN 0.437 nan 8.230 nan 0.000 0.454 21 V N 1.293 121.200 119.914 -0.011 0.000 2.488 21 V HA 0.140 4.260 4.120 0.000 0.000 0.277 21 V C 0.982 177.079 176.094 0.005 0.000 1.046 21 V CA -0.549 61.749 62.300 -0.004 0.000 0.986 21 V CB 0.813 32.634 31.823 -0.004 0.000 0.989 21 V HN 0.913 nan 8.190 nan 0.000 0.475 22 G N 3.919 112.725 108.800 0.010 0.000 2.134 22 G HA2 0.365 4.325 3.960 0.000 0.000 0.253 22 G HA3 0.365 4.325 3.960 0.000 0.000 0.253 22 G C 0.404 175.315 174.900 0.019 0.000 0.960 22 G CA 0.655 45.767 45.100 0.020 0.000 0.922 22 G HN 1.329 nan 8.290 nan 0.000 0.394 23 G N 0.006 108.821 108.800 0.025 0.000 2.548 23 G HA2 0.615 4.575 3.960 0.000 0.000 0.301 23 G HA3 0.615 4.575 3.960 0.000 0.000 0.301 23 G C 0.739 175.654 174.900 0.026 0.000 1.349 23 G CA 0.449 45.562 45.100 0.022 0.000 0.792 23 G HN 1.898 nan 8.290 nan 0.000 0.481 24 G N -0.719 108.095 108.800 0.023 0.000 2.256 24 G HA2 -0.070 3.891 3.960 0.000 0.000 0.279 24 G HA3 -0.070 3.891 3.960 0.000 0.000 0.279 24 G C 1.054 175.964 174.900 0.016 0.000 0.998 24 G CA 1.853 46.968 45.100 0.025 0.000 0.720 24 G HN 2.073 nan 8.290 nan 0.000 0.521 25 S N -1.336 114.370 115.700 0.010 0.000 2.618 25 S HA 0.559 5.029 4.470 0.000 0.000 0.254 25 S C 1.626 176.223 174.600 -0.005 0.000 1.284 25 S CA 0.629 58.824 58.200 -0.008 0.000 0.975 25 S CB 1.286 64.484 63.200 -0.003 0.000 1.022 25 S HN 1.298 nan 8.310 nan 0.000 0.571 26 G N -1.944 106.850 108.800 -0.011 0.000 2.649 26 G HA2 0.546 4.506 3.960 0.000 0.000 0.199 26 G HA3 0.546 4.506 3.960 0.000 0.000 0.199 26 G C 0.835 175.744 174.900 0.016 0.000 1.085 26 G CA 0.482 45.588 45.100 0.011 0.000 0.804 26 G HN 1.601 nan 8.290 nan 0.000 0.671 27 G N -0.190 108.616 108.800 0.010 0.000 2.525 27 G HA2 0.278 4.239 3.960 0.000 0.000 0.248 27 G HA3 0.278 4.239 3.960 0.000 0.000 0.248 27 G C 1.306 176.219 174.900 0.022 0.000 1.238 27 G CA 1.350 46.459 45.100 0.015 0.000 0.926 27 G HN 1.956 nan 8.290 nan 0.000 0.574 28 G N -1.669 107.144 108.800 0.022 0.000 2.267 28 G HA2 0.277 4.237 3.960 0.000 0.000 0.257 28 G HA3 0.277 4.237 3.960 0.000 0.000 0.257 28 G C 1.954 176.868 174.900 0.023 0.000 0.998 28 G CA 1.218 46.331 45.100 0.023 0.000 0.620 28 G HN 3.013 nan 8.290 nan 0.000 0.529 29 G N -0.779 108.035 108.800 0.024 0.000 2.205 29 G HA2 -0.031 3.930 3.960 0.000 0.000 0.269 29 G HA3 -0.031 3.930 3.960 0.000 0.000 0.269 29 G C 1.159 176.076 174.900 0.029 0.000 0.977 29 G CA 2.002 47.117 45.100 0.024 0.000 0.652 29 G HN 2.401 nan 8.290 nan 0.000 0.539 30 S N -0.731 114.990 115.700 0.034 0.000 2.634 30 S HA 0.393 4.863 4.470 0.000 0.000 0.254 30 S C 0.680 175.310 174.600 0.050 0.000 1.299 30 S CA 0.052 58.275 58.200 0.038 0.000 0.974 30 S CB 0.712 63.937 63.200 0.041 0.000 1.001 30 S HN 0.640 nan 8.310 nan 0.000 0.584 31 R N 1.481 122.013 120.500 0.053 0.000 2.458 31 R HA 0.180 4.520 4.340 0.000 0.000 0.303 31 R C -2.410 173.954 176.300 0.106 0.000 1.013 31 R CA -1.203 54.937 56.100 0.066 0.000 1.026 31 R CB -0.485 29.843 30.300 0.047 0.000 0.948 31 R HN 0.457 nan 8.270 nan 0.000 0.417 32 P HA 0.088 nan 4.420 nan 0.000 0.271 32 P C -1.094 176.121 177.300 -0.141 0.000 1.218 32 P CA -0.076 62.965 63.100 -0.097 0.000 0.780 32 P CB 0.415 32.087 31.700 -0.046 0.000 0.901 33 W N 1.523 122.386 121.300 -0.728 0.000 3.083 33 W HA 0.622 5.282 4.660 0.001 0.000 0.333 33 W C -2.426 173.438 176.519 -1.091 0.000 1.217 33 W CA -1.080 55.880 57.345 -0.641 0.000 1.170 33 W CB 0.437 29.718 29.460 -0.299 0.000 1.437 33 W HN 0.151 nan 8.180 nan 0.000 0.557 34 F N 2.720 122.756 119.950 0.143 0.000 2.617 34 F HA 0.503 5.030 4.527 0.000 0.000 0.325 34 F C -0.842 175.046 175.800 0.147 0.000 1.179 34 F CA -0.860 57.130 58.000 -0.016 0.000 0.965 34 F CB 1.794 40.849 39.000 0.091 0.000 1.232 34 F HN 0.168 nan 8.300 nan 0.000 0.461 35 L N 3.163 124.495 121.223 0.182 0.000 2.356 35 L HA 0.690 5.031 4.340 0.000 0.000 0.277 35 L C -0.834 176.243 176.870 0.345 0.000 0.996 35 L CA -0.497 54.522 54.840 0.299 0.000 0.822 35 L CB 1.648 43.942 42.059 0.392 0.000 1.256 35 L HN 0.551 nan 8.230 nan 0.000 0.413 36 E N 4.006 124.440 120.200 0.390 0.000 2.073 36 E HA 0.322 4.672 4.350 0.000 0.000 0.269 36 E C -2.136 174.743 176.600 0.466 0.000 0.917 36 E CA -0.233 56.434 56.400 0.445 0.000 0.757 36 E CB 0.632 30.552 29.700 0.366 0.000 1.111 36 E HN 0.426 nan 8.360 nan 0.000 0.410 37 Y N 4.533 125.043 120.300 0.351 0.000 2.373 37 Y HA 0.554 5.105 4.550 0.000 0.000 0.336 37 Y C -1.659 174.468 175.900 0.379 0.000 0.979 37 Y CA -1.866 56.411 58.100 0.296 0.000 1.080 37 Y CB 1.077 39.664 38.460 0.211 0.000 1.190 37 Y HN 0.672 nan 8.280 nan 0.000 0.446 38 C N 7.437 126.847 119.300 0.184 0.000 2.547 38 C HA 0.727 5.187 4.460 0.000 0.000 0.313 38 C C -1.539 173.357 174.990 -0.156 0.000 1.191 38 C CA -0.668 58.274 59.018 -0.127 0.000 1.474 38 C CB 0.595 28.218 27.740 -0.194 0.000 2.081 38 C HN 0.943 nan 8.230 nan 0.000 0.476 39 K N 4.181 124.468 120.400 -0.189 0.000 2.413 39 K HA 0.474 4.794 4.320 0.000 0.000 0.257 39 K C -0.797 175.775 176.600 -0.047 0.000 0.946 39 K CA -0.083 56.163 56.287 -0.069 0.000 0.823 39 K CB 1.989 34.471 32.500 -0.029 0.000 1.109 39 K HN 0.671 nan 8.250 nan 0.000 0.427 40 S N 2.631 118.325 115.700 -0.010 0.000 2.422 40 S HA 0.216 4.686 4.470 0.000 0.000 0.308 40 S C -0.707 173.892 174.600 -0.000 0.000 1.097 40 S CA -0.750 57.450 58.200 -0.001 0.000 1.099 40 S CB 0.829 64.040 63.200 0.019 0.000 0.976 40 S HN 0.437 nan 8.310 nan 0.000 0.471 41 E N 1.480 121.665 120.200 -0.025 0.000 2.158 41 E HA 0.362 4.712 4.350 0.000 0.000 0.271 41 E C -1.138 175.325 176.600 -0.229 0.000 0.911 41 E CA -0.565 55.750 56.400 -0.141 0.000 0.767 41 E CB 1.260 30.861 29.700 -0.165 0.000 1.120 41 E HN 0.457 nan 8.360 nan 0.000 0.405 42 c N 3.585 122.015 118.600 -0.283 0.000 2.255 42 c HA 0.299 4.869 4.570 0.000 0.000 0.326 42 c C -0.279 173.451 174.090 -0.600 0.000 1.258 42 c CA -0.700 55.394 56.329 -0.392 0.000 1.676 42 c CB -0.527 41.838 42.510 -0.241 0.000 2.314 42 c HN 0.671 nan 8.230 nan 0.000 0.509 43 H N 2.898 121.660 119.070 -0.513 0.000 2.581 43 H HA 0.278 4.834 4.556 0.000 0.000 0.308 43 H C -0.858 174.003 175.328 -0.778 0.000 1.040 43 H CA -0.123 55.631 56.048 -0.490 0.000 1.231 43 H CB 0.756 30.227 29.762 -0.485 0.000 1.396 43 H HN 0.551 nan 8.280 nan 0.000 0.467 44 F N 2.979 122.788 119.950 -0.234 0.000 2.335 44 F HA 0.089 4.616 4.527 0.000 0.000 0.365 44 F C 0.637 176.339 175.800 -0.164 0.000 1.122 44 F CA -0.628 57.209 58.000 -0.271 0.000 1.151 44 F CB 0.340 39.153 39.000 -0.312 0.000 1.282 44 F HN 0.529 nan 8.300 nan 0.000 0.513 45 Y N 0.956 121.308 120.300 0.087 0.000 2.497 45 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 45 Y C 0.950 176.886 175.900 0.060 0.000 1.137 45 Y CA 0.305 58.442 58.100 0.061 0.000 1.285 45 Y CB -0.289 38.182 38.460 0.019 0.000 0.991 45 Y HN 0.575 nan 8.280 nan 0.000 0.556 46 N N -0.637 118.177 118.700 0.190 0.000 4.193 46 N HA 0.271 5.011 4.740 0.000 0.000 0.161 46 N C -0.325 175.222 175.510 0.062 0.000 1.406 46 N CA 0.668 53.791 53.050 0.122 0.000 0.884 46 N CB -0.405 38.150 38.487 0.112 0.000 1.738 46 N HN 0.374 nan 8.380 nan 0.000 0.780 47 G N 1.166 109.954 108.800 -0.020 0.000 2.806 47 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 47 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 47 G C 0.944 175.733 174.900 -0.186 0.000 1.387 47 G CA 0.299 45.301 45.100 -0.164 0.000 0.884 47 G HN 1.372 nan 8.290 nan 0.000 0.560 48 T N -1.558 112.895 114.554 -0.167 0.000 3.139 48 T HA -0.018 4.332 4.350 0.000 0.000 0.267 48 T C 1.912 176.642 174.700 0.049 0.000 1.164 48 T CA 1.966 64.076 62.100 0.016 0.000 1.075 48 T CB -0.053 68.876 68.868 0.103 0.000 0.904 48 T HN 0.609 nan 8.240 nan 0.000 0.540 49 Q N 1.620 121.446 119.800 0.043 0.000 1.975 49 Q HA 0.055 4.395 4.340 0.000 0.000 0.205 49 Q C 0.934 176.970 176.000 0.061 0.000 0.990 49 Q CA 1.458 57.294 55.803 0.054 0.000 0.845 49 Q CB -0.111 28.663 28.738 0.060 0.000 0.913 49 Q HN 0.595 nan 8.270 nan 0.000 0.420 50 R N 0.105 120.657 120.500 0.086 0.000 2.393 50 R HA 0.544 4.885 4.340 0.000 0.000 0.315 50 R C -1.233 175.091 176.300 0.040 0.000 0.952 50 R CA -0.285 55.892 56.100 0.129 0.000 0.842 50 R CB 1.902 32.354 30.300 0.254 0.000 1.163 50 R HN -0.096 nan 8.270 nan 0.000 0.450 51 V N 3.480 123.362 119.914 -0.053 0.000 2.577 51 V HA 0.476 4.597 4.120 0.000 0.000 0.303 51 V C -0.491 175.467 176.094 -0.227 0.000 1.042 51 V CA -0.866 61.264 62.300 -0.283 0.000 0.872 51 V CB 2.054 33.692 31.823 -0.308 0.000 0.998 51 V HN 0.651 nan 8.190 nan 0.000 0.423 52 R N 3.818 124.109 120.500 -0.348 0.000 2.480 52 R HA 0.710 5.050 4.340 0.000 0.000 0.306 52 R C -1.751 174.479 176.300 -0.116 0.000 0.958 52 R CA -0.711 55.295 56.100 -0.157 0.000 0.861 52 R CB 1.824 32.067 30.300 -0.095 0.000 1.171 52 R HN 0.626 nan 8.270 nan 0.000 0.445 53 L N 5.296 126.494 121.223 -0.042 0.000 2.307 53 L HA 0.540 4.880 4.340 0.000 0.000 0.284 53 L C -1.751 175.172 176.870 0.089 0.000 1.023 53 L CA -0.609 54.230 54.840 -0.001 0.000 0.810 53 L CB 1.538 43.596 42.059 -0.001 0.000 1.231 53 L HN 0.631 nan 8.230 nan 0.000 0.423 54 L N 6.169 127.460 121.223 0.112 0.000 2.441 54 L HA 0.640 4.980 4.340 0.000 0.000 0.270 54 L C -1.444 175.489 176.870 0.105 0.000 0.973 54 L CA -0.279 54.638 54.840 0.128 0.000 0.842 54 L CB 1.975 44.130 42.059 0.160 0.000 1.239 54 L HN 0.405 nan 8.230 nan 0.000 0.406 55 V N 5.604 125.595 119.914 0.129 0.000 2.427 55 V HA 0.643 4.763 4.120 0.000 0.000 0.286 55 V C -0.130 175.981 176.094 0.029 0.000 1.034 55 V CA -0.539 61.800 62.300 0.065 0.000 0.893 55 V CB 1.675 33.580 31.823 0.138 0.000 0.982 55 V HN 0.723 nan 8.190 nan 0.000 0.452 56 R N 3.705 124.130 120.500 -0.125 0.000 2.502 56 R HA 0.546 4.886 4.340 0.000 0.000 0.300 56 R C -1.804 174.232 176.300 -0.440 0.000 0.984 56 R CA -0.625 55.338 56.100 -0.227 0.000 0.882 56 R CB 1.887 32.070 30.300 -0.194 0.000 1.180 56 R HN 0.617 nan 8.270 nan 0.000 0.444 57 Y N 2.653 122.804 120.300 -0.249 0.000 2.328 57 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 57 Y C -0.423 175.309 175.900 -0.279 0.000 1.008 57 Y CA -0.510 57.538 58.100 -0.087 0.000 1.129 57 Y CB 1.029 39.546 38.460 0.094 0.000 1.185 57 Y HN 0.386 nan 8.280 nan 0.000 0.476 58 F N 2.928 123.015 119.950 0.227 0.000 2.518 58 F HA 0.304 4.831 4.527 0.000 0.000 0.323 58 F C -0.908 175.096 175.800 0.340 0.000 1.129 58 F CA -1.447 56.702 58.000 0.247 0.000 0.920 58 F CB 1.053 40.188 39.000 0.225 0.000 1.160 58 F HN 0.334 nan 8.300 nan 0.000 0.440 59 Y N 5.641 126.141 120.300 0.334 0.000 2.369 59 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 59 Y C 0.561 176.571 175.900 0.183 0.000 0.961 59 Y CA -0.936 57.306 58.100 0.237 0.000 1.186 59 Y CB -0.095 38.447 38.460 0.138 0.000 1.139 59 Y HN 0.790 nan 8.280 nan 0.000 0.494 60 N N 2.838 121.332 118.700 -0.343 0.000 1.742 60 N HA -0.368 4.372 4.740 0.000 0.000 0.162 60 N C 0.621 176.169 175.510 0.064 0.000 0.678 60 N CA 2.269 55.064 53.050 -0.426 0.000 1.210 60 N CB -1.007 36.861 38.487 -1.032 0.000 1.358 60 N HN 0.711 nan 8.380 nan 0.000 0.440 61 L N 1.477 122.710 121.223 0.016 0.000 2.585 61 L HA 0.216 4.556 4.340 0.000 0.000 0.226 61 L C 0.181 177.188 176.870 0.228 0.000 1.113 61 L CA 0.327 55.278 54.840 0.185 0.000 0.876 61 L CB -0.000 42.151 42.059 0.154 0.000 1.072 61 L HN 0.254 nan 8.230 nan 0.000 0.468 62 E N 0.826 121.159 120.200 0.221 0.000 2.183 62 E HA 0.191 4.541 4.350 0.000 0.000 0.271 62 E C -0.722 176.036 176.600 0.264 0.000 0.919 62 E CA -0.411 56.129 56.400 0.234 0.000 0.781 62 E CB 2.107 31.897 29.700 0.150 0.000 1.140 62 E HN 0.032 nan 8.360 nan 0.000 0.402 63 E N 2.056 122.357 120.200 0.168 0.000 2.217 63 E HA -0.001 4.349 4.350 0.000 0.000 0.279 63 E C 0.272 176.846 176.600 -0.043 0.000 1.068 63 E CA 0.039 56.340 56.400 -0.165 0.000 0.882 63 E CB 0.328 29.863 29.700 -0.274 0.000 1.039 63 E HN 0.490 nan 8.360 nan 0.000 0.418 64 N N 4.140 122.834 118.700 -0.011 0.000 2.294 64 N HA 0.127 4.868 4.740 0.000 0.000 0.186 64 N C -0.444 175.077 175.510 0.018 0.000 1.107 64 N CA -0.262 52.806 53.050 0.029 0.000 0.884 64 N CB 0.568 39.095 38.487 0.067 0.000 1.030 64 N HN 0.295 nan 8.380 nan 0.000 0.482 65 L N -0.043 121.212 121.223 0.052 0.000 2.582 65 L HA 0.587 4.927 4.340 0.000 0.000 0.257 65 L C -1.793 175.239 176.870 0.269 0.000 0.974 65 L CA -0.711 54.207 54.840 0.130 0.000 0.851 65 L CB 1.727 43.825 42.059 0.065 0.000 1.424 65 L HN 0.368 nan 8.230 nan 0.000 0.412 66 R N 2.263 122.942 120.500 0.299 0.000 2.752 66 R HA 0.699 5.040 4.340 0.000 0.000 0.271 66 R C -1.944 174.549 176.300 0.323 0.000 1.026 66 R CA -0.796 55.489 56.100 0.307 0.000 0.901 66 R CB 1.524 31.884 30.300 0.098 0.000 1.243 66 R HN 0.461 nan 8.270 nan 0.000 0.463 67 F N 1.710 121.712 119.950 0.085 0.000 2.577 67 F HA 0.359 4.887 4.527 0.000 0.000 0.344 67 F C -1.437 174.277 175.800 -0.143 0.000 1.145 67 F CA -0.887 56.997 58.000 -0.193 0.000 0.996 67 F CB 1.684 40.364 39.000 -0.534 0.000 1.248 67 F HN 0.639 nan 8.300 nan 0.000 0.447 68 D N 3.149 123.227 120.400 -0.537 0.000 2.349 68 D HA 0.182 4.822 4.640 0.000 0.000 0.232 68 D C 1.037 177.081 176.300 -0.426 0.000 1.071 68 D CA 0.055 53.877 54.000 -0.298 0.000 0.832 68 D CB 1.893 42.574 40.800 -0.199 0.000 1.086 68 D HN 0.535 nan 8.370 nan 0.000 0.504 69 S N 2.873 118.485 115.700 -0.147 0.000 2.402 69 S HA -0.236 4.234 4.470 0.000 0.000 0.233 69 S C 1.277 175.801 174.600 -0.127 0.000 1.030 69 S CA 0.939 59.096 58.200 -0.072 0.000 1.003 69 S CB -0.087 63.136 63.200 0.038 0.000 0.813 69 S HN 0.486 nan 8.310 nan 0.000 0.477 70 D N 1.176 121.510 120.400 -0.110 0.000 2.190 70 D HA -0.052 4.588 4.640 0.000 0.000 0.200 70 D C 1.910 178.135 176.300 -0.125 0.000 0.992 70 D CA 1.107 55.054 54.000 -0.087 0.000 0.854 70 D CB -0.241 40.520 40.800 -0.065 0.000 0.936 70 D HN 0.438 nan 8.370 nan 0.000 0.462 71 V N -1.166 118.623 119.914 -0.209 0.000 2.685 71 V HA 0.206 4.326 4.120 0.000 0.000 0.244 71 V C 1.995 177.947 176.094 -0.238 0.000 1.054 71 V CA 1.147 63.318 62.300 -0.215 0.000 1.076 71 V CB 0.262 31.934 31.823 -0.251 0.000 0.725 71 V HN 0.360 nan 8.190 nan 0.000 0.467 72 G N 0.215 108.796 108.800 -0.365 0.000 2.234 72 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 72 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 72 G C 0.072 174.787 174.900 -0.309 0.000 0.997 72 G CA 0.314 45.262 45.100 -0.253 0.000 0.623 72 G HN 0.538 nan 8.290 nan 0.000 0.514 73 E N -1.139 118.764 120.200 -0.494 0.000 2.456 73 E HA 0.646 4.996 4.350 0.000 0.000 0.276 73 E C -1.057 175.283 176.600 -0.432 0.000 0.981 73 E CA -1.201 55.040 56.400 -0.265 0.000 0.814 73 E CB 1.061 30.766 29.700 0.007 0.000 1.382 73 E HN 0.033 nan 8.360 nan 0.000 0.459 74 F N 1.132 121.152 119.950 0.116 0.000 2.429 74 F HA 0.323 4.851 4.527 0.000 0.000 0.348 74 F C 0.689 176.525 175.800 0.059 0.000 1.109 74 F CA -0.155 57.960 58.000 0.191 0.000 1.232 74 F CB 0.599 39.849 39.000 0.416 0.000 1.157 74 F HN -0.066 nan 8.300 nan 0.000 0.564 75 R N 1.913 122.525 120.500 0.186 0.000 2.532 75 R HA 0.565 4.905 4.340 0.000 0.000 0.297 75 R C -0.737 175.616 176.300 0.088 0.000 0.984 75 R CA -1.102 55.050 56.100 0.087 0.000 0.884 75 R CB 1.760 32.064 30.300 0.005 0.000 1.182 75 R HN 0.724 nan 8.270 nan 0.000 0.442 76 A N 2.113 124.962 122.820 0.048 0.000 2.462 76 A HA 0.252 4.572 4.320 0.000 0.000 0.243 76 A C 0.991 178.583 177.584 0.015 0.000 1.076 76 A CA -0.229 51.819 52.037 0.018 0.000 0.773 76 A CB 0.491 19.482 19.000 -0.015 0.000 1.010 76 A HN 0.500 nan 8.150 nan 0.000 0.493 77 V N 1.464 121.385 119.914 0.012 0.000 3.263 77 V HA 0.107 4.227 4.120 0.000 0.000 0.248 77 V C 1.202 177.300 176.094 0.007 0.000 1.145 77 V CA 1.771 64.075 62.300 0.007 0.000 1.107 77 V CB -0.481 31.341 31.823 -0.003 0.000 0.797 77 V HN 1.121 nan 8.190 nan 0.000 0.467 78 T N -4.833 109.724 114.554 0.005 0.000 2.778 78 T HA 0.368 4.718 4.350 0.000 0.000 0.293 78 T C 0.596 175.291 174.700 -0.009 0.000 1.144 78 T CA -0.491 61.614 62.100 0.007 0.000 1.010 78 T CB 2.001 70.884 68.868 0.025 0.000 1.325 78 T HN -0.151 nan 8.240 nan 0.000 0.515 79 E N -0.113 120.082 120.200 -0.009 0.000 2.097 79 E HA -0.084 4.266 4.350 0.000 0.000 0.196 79 E C 1.930 178.501 176.600 -0.049 0.000 1.000 79 E CA 0.933 57.318 56.400 -0.026 0.000 0.804 79 E CB -0.398 29.291 29.700 -0.019 0.000 0.740 79 E HN 0.440 nan 8.360 nan 0.000 0.454 80 L N -0.006 121.193 121.223 -0.040 0.000 2.353 80 L HA -0.077 4.263 4.340 0.000 0.000 0.220 80 L C 2.108 178.908 176.870 -0.118 0.000 1.133 80 L CA 1.589 56.383 54.840 -0.076 0.000 0.798 80 L CB -1.180 40.855 42.059 -0.039 0.000 0.922 80 L HN 0.126 nan 8.230 nan 0.000 0.445 81 G N -1.993 106.749 108.800 -0.097 0.000 2.838 81 G HA2 -0.068 3.892 3.960 0.000 0.000 0.210 81 G HA3 -0.068 3.892 3.960 0.000 0.000 0.210 81 G C 1.707 176.503 174.900 -0.173 0.000 1.153 81 G CA -0.206 44.807 45.100 -0.145 0.000 0.778 81 G HN 0.240 nan 8.290 nan 0.000 0.539 82 R N 0.996 121.421 120.500 -0.126 0.000 2.097 82 R HA -0.128 4.212 4.340 0.000 0.000 0.236 82 R C -0.161 176.038 176.300 -0.168 0.000 1.135 82 R CA 1.904 57.934 56.100 -0.116 0.000 0.934 82 R CB -1.441 28.809 30.300 -0.083 0.000 0.846 82 R HN 0.267 nan 8.270 nan 0.000 0.431 83 P HA -0.163 nan 4.420 nan 0.000 0.216 83 P C 0.449 177.530 177.300 -0.364 0.000 1.153 83 P CA 1.484 64.445 63.100 -0.233 0.000 0.858 83 P CB -0.095 31.471 31.700 -0.224 0.000 0.789 84 D N -0.932 119.147 120.400 -0.536 0.000 2.183 84 D HA -0.063 4.578 4.640 0.000 0.000 0.203 84 D C 1.957 177.779 176.300 -0.797 0.000 0.969 84 D CA 1.256 54.647 54.000 -1.015 0.000 0.842 84 D CB -0.646 39.323 40.800 -1.385 0.000 0.957 84 D HN 0.102 nan 8.370 nan 0.000 0.484 85 A N 1.693 124.285 122.820 -0.379 0.000 1.845 85 A HA -0.209 4.112 4.320 0.000 0.000 0.215 85 A C 2.116 179.681 177.584 -0.032 0.000 1.195 85 A CA 1.374 53.357 52.037 -0.091 0.000 0.616 85 A CB -0.576 18.416 19.000 -0.013 0.000 0.832 85 A HN 0.147 nan 8.150 nan 0.000 0.443 86 E N -0.500 119.654 120.200 -0.076 0.000 2.077 86 E HA -0.236 4.114 4.350 0.000 0.000 0.193 86 E C 2.041 178.629 176.600 -0.020 0.000 0.989 86 E CA 1.244 57.627 56.400 -0.028 0.000 0.800 86 E CB -0.283 29.388 29.700 -0.047 0.000 0.746 86 E HN 0.657 nan 8.360 nan 0.000 0.452 87 N N 0.596 119.228 118.700 -0.113 0.000 2.039 87 N HA -0.190 4.550 4.740 0.000 0.000 0.193 87 N C 1.474 177.053 175.510 0.114 0.000 1.044 87 N CA 1.494 54.505 53.050 -0.066 0.000 0.847 87 N CB -0.263 38.104 38.487 -0.199 0.000 1.030 87 N HN 0.173 nan 8.380 nan 0.000 0.422 88 W N 1.155 122.411 121.300 -0.073 0.000 2.363 88 W HA 0.058 4.719 4.660 0.000 0.000 0.296 88 W C 1.828 178.455 176.519 0.180 0.000 1.212 88 W CA 0.509 57.848 57.345 -0.010 0.000 1.260 88 W CB -1.331 27.909 29.460 -0.366 0.000 1.131 88 W HN 0.210 nan 8.180 nan 0.000 0.530 89 N N 0.035 118.969 118.700 0.391 0.000 2.453 89 N HA -0.116 4.624 4.740 0.000 0.000 0.183 89 N C 1.618 177.265 175.510 0.229 0.000 1.041 89 N CA 1.516 54.769 53.050 0.338 0.000 0.900 89 N CB -0.547 38.094 38.487 0.257 0.000 0.961 89 N HN 0.139 nan 8.380 nan 0.000 0.443 90 S N -0.640 115.174 115.700 0.190 0.000 2.631 90 S HA 0.104 4.574 4.470 0.000 0.000 0.217 90 S C 0.524 175.211 174.600 0.146 0.000 0.958 90 S CA -0.181 58.099 58.200 0.134 0.000 0.920 90 S CB 0.007 63.261 63.200 0.090 0.000 0.776 90 S HN 0.166 nan 8.310 nan 0.000 0.517 91 Q N 2.157 122.084 119.800 0.212 0.000 2.626 91 Q HA 0.294 4.635 4.340 0.000 0.000 0.239 91 Q C -1.842 174.291 176.000 0.222 0.000 1.101 91 Q CA -2.445 53.485 55.803 0.211 0.000 0.918 91 Q CB 1.382 30.273 28.738 0.254 0.000 1.151 91 Q HN 0.292 nan 8.270 nan 0.000 0.531 92 P HA -0.272 nan 4.420 nan 0.000 0.216 92 P C 0.453 177.819 177.300 0.110 0.000 1.157 92 P CA 1.586 64.757 63.100 0.118 0.000 0.880 92 P CB 0.446 32.196 31.700 0.084 0.000 0.791 93 E N -1.613 118.655 120.200 0.113 0.000 2.150 93 E HA -0.140 4.210 4.350 0.000 0.000 0.193 93 E C 2.024 178.708 176.600 0.140 0.000 0.985 93 E CA 0.591 57.050 56.400 0.098 0.000 0.814 93 E CB -0.536 29.212 29.700 0.080 0.000 0.752 93 E HN 0.205 nan 8.360 nan 0.000 0.466 94 F N 1.850 121.807 119.950 0.011 0.000 2.113 94 F HA -0.120 4.407 4.527 0.000 0.000 0.297 94 F C 1.933 177.744 175.800 0.018 0.000 1.103 94 F CA 1.150 59.142 58.000 -0.013 0.000 1.248 94 F CB -0.405 38.575 39.000 -0.033 0.000 0.999 94 F HN -0.109 nan 8.300 nan 0.000 0.475 95 L N 0.011 121.218 121.223 -0.028 0.000 2.079 95 L HA -0.214 4.127 4.340 0.000 0.000 0.210 95 L C 2.561 179.371 176.870 -0.100 0.000 1.081 95 L CA 1.412 56.206 54.840 -0.076 0.000 0.752 95 L CB -0.798 41.339 42.059 0.129 0.000 0.896 95 L HN 0.119 nan 8.230 nan 0.000 0.433 96 E N -0.094 120.086 120.200 -0.033 0.000 2.085 96 E HA -0.280 4.070 4.350 0.000 0.000 0.194 96 E C 2.000 178.549 176.600 -0.084 0.000 0.994 96 E CA 1.269 57.651 56.400 -0.030 0.000 0.801 96 E CB -0.116 29.586 29.700 0.003 0.000 0.743 96 E HN 0.548 nan 8.360 nan 0.000 0.453 97 Q N 0.619 120.347 119.800 -0.120 0.000 1.942 97 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 97 Q C 1.972 177.814 176.000 -0.263 0.000 0.987 97 Q CA 1.274 56.987 55.803 -0.150 0.000 0.844 97 Q CB 0.061 28.748 28.738 -0.085 0.000 0.911 97 Q HN -0.046 nan 8.270 nan 0.000 0.423 98 K N 0.800 120.905 120.400 -0.492 0.000 2.049 98 K HA -0.237 4.083 4.320 0.000 0.000 0.219 98 K C 2.117 178.454 176.600 -0.439 0.000 1.056 98 K CA 2.040 57.921 56.287 -0.677 0.000 0.946 98 K CB -0.774 30.895 32.500 -1.385 0.000 0.723 98 K HN 0.337 nan 8.250 nan 0.000 0.453 99 R N 0.364 120.708 120.500 -0.261 0.000 2.113 99 R HA -0.170 4.170 4.340 0.000 0.000 0.244 99 R C 2.432 178.694 176.300 -0.064 0.000 1.142 99 R CA 1.714 57.794 56.100 -0.034 0.000 0.953 99 R CB -0.671 29.647 30.300 0.031 0.000 0.860 99 R HN 0.348 nan 8.270 nan 0.000 0.438 100 A N 1.408 124.175 122.820 -0.089 0.000 1.972 100 A HA -0.199 4.121 4.320 0.000 0.000 0.219 100 A C 1.835 179.373 177.584 -0.076 0.000 1.169 100 A CA 1.405 53.401 52.037 -0.068 0.000 0.635 100 A CB -0.396 18.564 19.000 -0.068 0.000 0.810 100 A HN 0.372 nan 8.150 nan 0.000 0.446 101 E N -0.276 119.852 120.200 -0.119 0.000 2.273 101 E HA -0.159 4.191 4.350 0.000 0.000 0.198 101 E C 1.776 178.338 176.600 -0.062 0.000 1.002 101 E CA 1.029 57.364 56.400 -0.108 0.000 0.828 101 E CB -0.410 29.196 29.700 -0.158 0.000 0.747 101 E HN 0.432 nan 8.360 nan 0.000 0.491 102 V N 1.879 121.759 119.914 -0.057 0.000 2.380 102 V HA -0.285 3.835 4.120 0.000 0.000 0.251 102 V C 1.640 177.727 176.094 -0.012 0.000 1.063 102 V CA 2.109 64.382 62.300 -0.045 0.000 1.055 102 V CB -0.230 31.571 31.823 -0.036 0.000 0.657 102 V HN 0.268 nan 8.190 nan 0.000 0.455 103 D N -0.879 119.522 120.400 0.002 0.000 2.414 103 D HA -0.043 4.597 4.640 0.000 0.000 0.237 103 D C 2.224 178.558 176.300 0.057 0.000 0.975 103 D CA 1.629 55.652 54.000 0.039 0.000 0.917 103 D CB -0.649 40.167 40.800 0.027 0.000 1.061 103 D HN 0.578 nan 8.370 nan 0.000 0.480 104 T N -0.928 113.624 114.554 -0.002 0.000 3.052 104 T HA -0.026 4.325 4.350 0.000 0.000 0.270 104 T C 1.715 176.384 174.700 -0.052 0.000 1.147 104 T CA 0.779 62.847 62.100 -0.053 0.000 1.089 104 T CB -0.045 68.759 68.868 -0.107 0.000 0.875 104 T HN -0.040 nan 8.240 nan 0.000 0.541 105 V N -0.959 118.977 119.914 0.037 0.000 3.914 105 V HA 0.093 4.213 4.120 0.000 0.000 0.187 105 V C 2.737 178.948 176.094 0.195 0.000 1.258 105 V CA 0.124 62.478 62.300 0.090 0.000 1.298 105 V CB -0.556 31.284 31.823 0.028 0.000 1.453 105 V HN 0.454 nan 8.190 nan 0.000 0.553 106 c N 0.855 119.545 118.600 0.150 0.000 2.359 106 c HA -0.221 4.349 4.570 0.000 0.000 0.279 106 c C 2.885 177.237 174.090 0.436 0.000 1.191 106 c CA 1.998 58.466 56.329 0.232 0.000 1.764 106 c CB -1.051 41.429 42.510 -0.051 0.000 2.026 106 c HN 0.511 nan 8.230 nan 0.000 0.442 107 R N -0.647 120.034 120.500 0.302 0.000 2.091 107 R HA -0.152 4.188 4.340 0.000 0.000 0.238 107 R C 2.128 178.583 176.300 0.258 0.000 1.136 107 R CA 1.986 58.282 56.100 0.327 0.000 0.959 107 R CB -0.649 29.766 30.300 0.192 0.000 0.856 107 R HN 0.761 nan 8.270 nan 0.000 0.437 108 H N 0.800 119.940 119.070 0.115 0.000 2.251 108 H HA -0.125 4.431 4.556 0.000 0.000 0.294 108 H C 1.626 176.950 175.328 -0.006 0.000 1.078 108 H CA 2.354 58.428 56.048 0.044 0.000 1.246 108 H CB -0.188 29.583 29.762 0.014 0.000 1.358 108 H HN 0.157 nan 8.280 nan 0.000 0.488 109 N N -0.520 118.182 118.700 0.004 0.000 2.223 109 N HA -0.185 4.555 4.740 0.000 0.000 0.185 109 N C 1.772 177.040 175.510 -0.403 0.000 1.016 109 N CA 1.186 54.063 53.050 -0.288 0.000 0.863 109 N CB -0.636 37.829 38.487 -0.037 0.000 0.983 109 N HN 0.460 nan 8.380 nan 0.000 0.429 110 Y N 2.138 122.364 120.300 -0.124 0.000 2.128 110 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 110 Y C 2.090 177.864 175.900 -0.210 0.000 1.154 110 Y CA 1.651 59.625 58.100 -0.210 0.000 1.149 110 Y CB -0.229 38.016 38.460 -0.360 0.000 0.976 110 Y HN 0.102 nan 8.280 nan 0.000 0.505 111 E N -0.096 120.019 120.200 -0.140 0.000 2.118 111 E HA -0.226 4.124 4.350 0.000 0.000 0.195 111 E C 2.167 178.615 176.600 -0.253 0.000 0.992 111 E CA 1.744 58.039 56.400 -0.174 0.000 0.804 111 E CB -0.258 29.373 29.700 -0.115 0.000 0.741 111 E HN 0.556 nan 8.360 nan 0.000 0.458 112 I N -0.106 120.235 120.570 -0.382 0.000 2.286 112 I HA -0.196 3.974 4.170 0.000 0.000 0.245 112 I C 1.548 177.603 176.117 -0.103 0.000 1.104 112 I CA 0.713 61.831 61.300 -0.303 0.000 1.397 112 I CB -0.086 37.625 38.000 -0.483 0.000 1.072 112 I HN 0.064 nan 8.210 nan 0.000 0.417 113 F N 0.635 120.470 119.950 -0.192 0.000 2.456 113 F HA -0.120 4.408 4.527 0.000 0.000 0.298 113 F C 1.986 177.474 175.800 -0.520 0.000 1.104 113 F CA 0.685 58.413 58.000 -0.453 0.000 1.435 113 F CB -1.032 37.691 39.000 -0.463 0.000 1.078 113 F HN 0.092 nan 8.300 nan 0.000 0.546 114 D N -0.201 119.985 120.400 -0.356 0.000 2.378 114 D HA -0.103 4.537 4.640 0.000 0.000 0.222 114 D C 1.301 177.532 176.300 -0.115 0.000 0.980 114 D CA 0.726 54.520 54.000 -0.343 0.000 0.907 114 D CB -0.226 40.339 40.800 -0.393 0.000 0.899 114 D HN 0.050 nan 8.370 nan 0.000 0.527 115 N N -0.636 118.078 118.700 0.023 0.000 2.236 115 N HA 0.083 4.823 4.740 0.000 0.000 0.196 115 N C 0.187 175.868 175.510 0.285 0.000 1.114 115 N CA 0.218 53.347 53.050 0.132 0.000 0.859 115 N CB 0.521 39.082 38.487 0.123 0.000 0.982 115 N HN 0.424 nan 8.380 nan 0.000 0.493 116 F N -3.324 116.580 119.950 -0.078 0.000 2.720 116 F HA 0.326 4.853 4.527 0.000 0.000 0.405 116 F C 0.952 176.665 175.800 -0.146 0.000 0.853 116 F CA -0.360 57.577 58.000 -0.105 0.000 0.962 116 F CB -0.049 38.881 39.000 -0.117 0.000 1.135 116 F HN -0.209 nan 8.300 nan 0.000 0.587 117 L N 0.467 121.238 121.223 -0.753 0.000 2.145 117 L HA 0.099 4.439 4.340 0.000 0.000 0.201 117 L C 2.343 179.099 176.870 -0.191 0.000 1.075 117 L CA 0.905 55.387 54.840 -0.598 0.000 0.773 117 L CB -0.503 41.114 42.059 -0.735 0.000 0.936 117 L HN 0.069 nan 8.230 nan 0.000 0.451 118 V N 1.049 120.859 119.914 -0.173 0.000 2.233 118 V HA -0.177 3.943 4.120 0.000 0.000 0.247 118 V C -0.336 175.791 176.094 0.055 0.000 1.050 118 V CA 2.203 64.483 62.300 -0.034 0.000 1.010 118 V CB -1.773 29.983 31.823 -0.111 0.000 0.637 118 V HN 0.403 nan 8.190 nan 0.000 0.444 119 P HA -0.080 nan 4.420 nan 0.000 0.242 119 P C 0.585 177.933 177.300 0.081 0.000 1.197 119 P CA 0.276 63.412 63.100 0.061 0.000 0.765 119 P CB -0.219 31.503 31.700 0.036 0.000 0.936 120 R N 1.570 122.099 120.500 0.049 0.000 2.640 120 R HA 0.072 4.412 4.340 0.000 0.000 0.270 120 R C -0.134 176.283 176.300 0.196 0.000 1.024 120 R CA 0.405 56.500 56.100 -0.008 0.000 1.085 120 R CB 0.300 30.416 30.300 -0.307 0.000 0.963 120 R HN -0.006 nan 8.270 nan 0.000 0.426 121 R N 2.971 123.575 120.500 0.174 0.000 2.604 121 R HA 0.364 4.704 4.340 0.000 0.000 0.270 121 R C -1.686 174.740 176.300 0.210 0.000 1.052 121 R CA -0.843 55.429 56.100 0.286 0.000 0.902 121 R CB 2.368 32.796 30.300 0.214 0.000 1.233 121 R HN 0.398 nan 8.270 nan 0.000 0.455 122 V N 2.198 122.261 119.914 0.249 0.000 2.568 122 V HA 0.153 4.274 4.120 0.000 0.000 0.276 122 V C -0.002 176.130 176.094 0.063 0.000 1.002 122 V CA -0.871 61.521 62.300 0.154 0.000 0.879 122 V CB 1.589 33.528 31.823 0.193 0.000 1.040 122 V HN 0.640 nan 8.190 nan 0.000 0.457 123 E N 6.053 126.253 120.200 0.001 0.000 2.708 123 E HA -0.001 4.349 4.350 0.000 0.000 0.260 123 E C -2.095 174.485 176.600 -0.033 0.000 0.937 123 E CA -0.588 55.767 56.400 -0.074 0.000 0.953 123 E CB 0.595 30.281 29.700 -0.023 0.000 0.915 123 E HN 0.423 nan 8.360 nan 0.000 0.487 124 P HA 0.024 nan 4.420 nan 0.000 0.274 124 P C -0.675 176.654 177.300 0.048 0.000 1.237 124 P CA -0.287 62.844 63.100 0.052 0.000 0.793 124 P CB 0.770 32.448 31.700 -0.037 0.000 0.977 125 T N 1.343 115.952 114.554 0.093 0.000 2.770 125 T HA 0.299 4.649 4.350 0.000 0.000 0.297 125 T C -0.044 174.701 174.700 0.076 0.000 0.997 125 T CA -0.355 61.788 62.100 0.071 0.000 0.949 125 T CB 0.313 69.226 68.868 0.075 0.000 0.941 125 T HN 0.075 nan 8.240 nan 0.000 0.457 126 V N 4.742 124.687 119.914 0.050 0.000 2.383 126 V HA 0.485 4.606 4.120 0.000 0.000 0.275 126 V C 0.398 176.536 176.094 0.074 0.000 1.036 126 V CA -0.521 61.806 62.300 0.045 0.000 0.889 126 V CB 1.200 33.023 31.823 -0.001 0.000 0.985 126 V HN 0.901 nan 8.190 nan 0.000 0.459 127 T N 4.200 118.822 114.554 0.114 0.000 2.876 127 T HA 0.675 5.025 4.350 0.000 0.000 0.289 127 T C -0.573 174.254 174.700 0.212 0.000 1.014 127 T CA -0.471 61.736 62.100 0.179 0.000 0.986 127 T CB 2.096 71.095 68.868 0.219 0.000 1.021 127 T HN 0.321 nan 8.240 nan 0.000 0.458 128 V N 3.780 123.841 119.914 0.246 0.000 2.680 128 V HA 0.813 4.933 4.120 0.000 0.000 0.309 128 V C -1.390 174.874 176.094 0.283 0.000 1.052 128 V CA -0.805 61.608 62.300 0.188 0.000 0.908 128 V CB 1.406 33.374 31.823 0.243 0.000 1.001 128 V HN 0.966 nan 8.190 nan 0.000 0.431 129 Y N 3.148 123.459 120.300 0.018 0.000 2.604 129 Y HA 0.768 5.318 4.550 0.000 0.000 0.331 129 Y C -3.368 172.419 175.900 -0.188 0.000 1.158 129 Y CA -2.860 55.229 58.100 -0.018 0.000 1.056 129 Y CB 1.383 39.872 38.460 0.048 0.000 1.330 129 Y HN 0.397 nan 8.280 nan 0.000 0.457 130 P HA 0.350 nan 4.420 nan 0.000 0.282 130 P C -0.681 176.660 177.300 0.069 0.000 1.249 130 P CA -0.449 62.561 63.100 -0.150 0.000 0.806 130 P CB 1.348 33.051 31.700 0.005 0.000 0.984 131 T N -0.702 113.844 114.554 -0.013 0.000 3.241 131 T HA 0.700 5.050 4.350 0.000 0.000 0.387 131 T C -0.595 174.115 174.700 0.016 0.000 1.451 131 T CA -0.730 61.410 62.100 0.066 0.000 1.363 131 T CB -0.227 68.691 68.868 0.084 0.000 1.074 131 T HN 0.241 nan 8.240 nan 0.000 0.598 132 K N 1.530 121.949 120.400 0.030 0.000 2.545 132 K HA 0.318 4.638 4.320 0.000 0.000 0.287 132 K C -0.547 176.074 176.600 0.035 0.000 1.074 132 K CA -0.085 56.215 56.287 0.022 0.000 1.048 132 K CB 0.871 33.372 32.500 0.001 0.000 1.384 132 K HN 0.489 nan 8.250 nan 0.000 0.440 133 T N 4.143 118.716 114.554 0.032 0.000 2.900 133 T HA -0.001 4.349 4.350 0.000 0.000 0.307 133 T C 1.284 176.004 174.700 0.033 0.000 1.065 133 T CA -0.431 61.689 62.100 0.034 0.000 1.105 133 T CB 0.742 69.626 68.868 0.026 0.000 0.979 133 T HN 0.457 nan 8.240 nan 0.000 0.544 134 Q N 1.300 121.121 119.800 0.036 0.000 2.165 134 Q HA -0.162 4.178 4.340 0.000 0.000 0.215 134 Q C -0.669 175.346 176.000 0.025 0.000 1.010 134 Q CA 2.048 57.872 55.803 0.034 0.000 0.896 134 Q CB -1.966 26.790 28.738 0.031 0.000 0.956 134 Q HN 0.606 nan 8.270 nan 0.000 0.413 135 P HA -0.033 nan 4.420 nan 0.000 0.239 135 P C -0.354 176.952 177.300 0.011 0.000 1.302 135 P CA -0.412 62.695 63.100 0.012 0.000 0.676 135 P CB 0.113 31.819 31.700 0.010 0.000 1.093 136 L N -1.085 120.143 121.223 0.009 0.000 3.052 136 L HA -0.173 4.167 4.340 0.000 0.000 0.540 136 L C 0.648 177.521 176.870 0.005 0.000 1.001 136 L CA 0.468 55.314 54.840 0.010 0.000 1.287 136 L CB -1.993 40.075 42.059 0.016 0.000 1.312 136 L HN 0.515 nan 8.230 nan 0.000 0.637 137 E N 4.392 124.591 120.200 -0.002 0.000 3.570 137 E HA 0.268 4.618 4.350 0.000 0.000 0.298 137 E C 1.245 177.842 176.600 -0.005 0.000 1.489 137 E CA 0.332 56.713 56.400 -0.031 0.000 1.457 137 E CB 0.210 29.871 29.700 -0.065 0.000 1.247 137 E HN 0.534 nan 8.360 nan 0.000 0.778 138 H N -0.754 118.225 119.070 -0.153 0.000 1.452 138 H HA -0.219 4.337 4.556 0.000 0.000 0.090 138 H C 0.029 175.145 175.328 -0.352 0.000 1.026 138 H CA 2.000 57.852 56.048 -0.325 0.000 1.901 138 H CB -1.355 28.220 29.762 -0.312 0.000 2.257 138 H HN 0.705 nan 8.280 nan 0.000 0.961 139 H N 1.076 120.241 119.070 0.158 0.000 2.544 139 H HA 0.366 4.922 4.556 0.000 0.000 0.342 139 H C 0.463 175.780 175.328 -0.018 0.000 1.185 139 H CA -0.396 55.671 56.048 0.031 0.000 1.264 139 H CB 0.851 30.601 29.762 -0.019 0.000 1.607 139 H HN 0.449 nan 8.280 nan 0.000 0.550 140 N N 0.962 119.712 118.700 0.082 0.000 2.361 140 N HA 0.332 5.072 4.740 0.000 0.000 0.302 140 N C -1.153 174.279 175.510 -0.130 0.000 1.074 140 N CA -0.505 52.528 53.050 -0.029 0.000 0.850 140 N CB 1.453 39.914 38.487 -0.042 0.000 1.228 140 N HN 0.281 nan 8.380 nan 0.000 0.491 141 L N 3.323 124.449 121.223 -0.162 0.000 2.309 141 L HA 0.454 4.794 4.340 0.000 0.000 0.282 141 L C -0.518 176.112 176.870 -0.400 0.000 1.036 141 L CA -0.767 53.922 54.840 -0.251 0.000 0.806 141 L CB 1.572 43.531 42.059 -0.167 0.000 1.220 141 L HN 0.484 nan 8.230 nan 0.000 0.429 142 L N 4.285 125.170 121.223 -0.562 0.000 2.294 142 L HA 0.460 4.800 4.340 0.000 0.000 0.283 142 L C -0.787 175.783 176.870 -0.501 0.000 1.015 142 L CA -0.617 53.757 54.840 -0.776 0.000 0.831 142 L CB 1.706 43.039 42.059 -1.210 0.000 1.217 142 L HN 0.296 nan 8.230 nan 0.000 0.420 143 V N 3.506 123.128 119.914 -0.486 0.000 2.407 143 V HA 0.202 4.323 4.120 0.000 0.000 0.278 143 V C -0.075 175.907 176.094 -0.188 0.000 1.037 143 V CA -0.588 61.468 62.300 -0.405 0.000 0.900 143 V CB 1.507 32.764 31.823 -0.942 0.000 0.983 143 V HN 0.824 nan 8.190 nan 0.000 0.459 144 c N 5.263 123.912 118.600 0.083 0.000 2.264 144 c HA 0.609 5.179 4.570 0.000 0.000 0.322 144 c C 0.662 174.730 174.090 -0.037 0.000 1.210 144 c CA -0.365 55.934 56.329 -0.051 0.000 1.539 144 c CB -0.042 42.232 42.510 -0.393 0.000 2.167 144 c HN 0.942 nan 8.230 nan 0.000 0.463 145 S N 4.537 120.256 115.700 0.030 0.000 2.475 145 S HA 0.656 5.126 4.470 0.000 0.000 0.281 145 S C -0.598 174.063 174.600 0.102 0.000 1.198 145 S CA -0.382 57.890 58.200 0.119 0.000 1.063 145 S CB 0.628 63.983 63.200 0.258 0.000 0.972 145 S HN 0.720 nan 8.310 nan 0.000 0.486 146 V N 5.888 125.879 119.914 0.129 0.000 2.305 146 V HA 0.444 4.564 4.120 0.000 0.000 0.275 146 V C 0.139 176.428 176.094 0.325 0.000 1.020 146 V CA -0.662 61.738 62.300 0.167 0.000 0.811 146 V CB 0.613 32.490 31.823 0.089 0.000 1.031 146 V HN 0.942 nan 8.190 nan 0.000 0.439 147 S N 1.894 117.746 115.700 0.254 0.000 2.664 147 S HA 0.602 5.072 4.470 0.000 0.000 0.304 147 S C -0.167 174.553 174.600 0.200 0.000 1.099 147 S CA -0.594 57.730 58.200 0.207 0.000 1.003 147 S CB 1.588 64.862 63.200 0.123 0.000 1.092 147 S HN 0.653 nan 8.310 nan 0.000 0.525 148 D N 0.919 121.365 120.400 0.078 0.000 2.802 148 D HA -0.143 4.497 4.640 0.000 0.000 0.229 148 D C -0.535 175.854 176.300 0.149 0.000 1.203 148 D CA 1.227 55.259 54.000 0.054 0.000 0.712 148 D CB -1.413 39.425 40.800 0.063 0.000 0.973 148 D HN 0.561 nan 8.370 nan 0.000 0.407 149 F N -0.911 119.138 119.950 0.165 0.000 2.618 149 F HA 0.798 5.326 4.527 0.000 0.000 0.332 149 F C -0.887 175.160 175.800 0.412 0.000 1.061 149 F CA -1.407 56.681 58.000 0.146 0.000 0.974 149 F CB 1.515 40.505 39.000 -0.017 0.000 1.310 149 F HN -0.075 nan 8.300 nan 0.000 0.491 150 Y N 1.085 121.744 120.300 0.597 0.000 2.465 150 Y HA 0.483 5.033 4.550 0.000 0.000 0.323 150 Y C -3.061 173.200 175.900 0.601 0.000 1.191 150 Y CA -2.472 55.997 58.100 0.615 0.000 1.082 150 Y CB 2.001 40.700 38.460 0.398 0.000 1.334 150 Y HN 0.430 nan 8.280 nan 0.000 0.449 151 P HA 0.204 nan 4.420 nan 0.000 0.285 151 P C 0.487 177.697 177.300 -0.150 0.000 1.282 151 P CA 0.950 63.852 63.100 -0.329 0.000 0.778 151 P CB 0.718 32.314 31.700 -0.174 0.000 1.222 152 G N -1.090 107.273 108.800 -0.728 0.000 2.623 152 G HA2 -0.072 3.888 3.960 0.000 0.000 0.214 152 G HA3 -0.072 3.888 3.960 0.000 0.000 0.214 152 G C 0.370 175.000 174.900 -0.449 0.000 1.138 152 G CA 0.058 44.413 45.100 -1.240 0.000 0.794 152 G HN 0.435 nan 8.290 nan 0.000 0.535 153 N N 0.738 119.207 118.700 -0.386 0.000 2.411 153 N HA 0.217 4.957 4.740 0.000 0.000 0.265 153 N C -0.822 174.441 175.510 -0.412 0.000 1.266 153 N CA 0.675 53.530 53.050 -0.324 0.000 0.889 153 N CB 1.594 39.913 38.487 -0.279 0.000 1.069 153 N HN 0.259 nan 8.380 nan 0.000 0.476 154 I N 0.645 121.029 120.570 -0.310 0.000 2.882 154 I HA 0.157 4.327 4.170 0.000 0.000 0.298 154 I C -1.387 174.602 176.117 -0.212 0.000 1.462 154 I CA -0.557 60.540 61.300 -0.338 0.000 1.000 154 I CB 2.248 39.923 38.000 -0.543 0.000 1.340 154 I HN 0.326 nan 8.210 nan 0.000 0.462 155 E N 5.261 125.354 120.200 -0.178 0.000 2.218 155 E HA 0.541 4.891 4.350 0.000 0.000 0.263 155 E C -1.612 174.920 176.600 -0.112 0.000 0.879 155 E CA -0.661 55.670 56.400 -0.116 0.000 0.762 155 E CB 2.673 32.325 29.700 -0.079 0.000 1.166 155 E HN 0.274 nan 8.360 nan 0.000 0.415 156 V N 4.100 123.950 119.914 -0.107 0.000 2.444 156 V HA 0.490 4.610 4.120 0.000 0.000 0.294 156 V C -0.186 175.833 176.094 -0.125 0.000 1.022 156 V CA -0.704 61.516 62.300 -0.134 0.000 0.850 156 V CB 1.529 33.261 31.823 -0.152 0.000 0.992 156 V HN 0.577 nan 8.190 nan 0.000 0.426 157 R N 2.725 123.158 120.500 -0.112 0.000 2.686 157 R HA 0.479 4.820 4.340 0.000 0.000 0.286 157 R C -1.709 174.528 176.300 -0.105 0.000 0.969 157 R CA -0.599 55.447 56.100 -0.089 0.000 0.898 157 R CB 2.617 32.914 30.300 -0.004 0.000 1.183 157 R HN 0.652 nan 8.270 nan 0.000 0.456 158 W N 2.693 123.916 121.300 -0.128 0.000 2.391 158 W HA 0.406 5.066 4.660 -0.000 0.000 0.311 158 W C -0.721 175.655 176.519 -0.238 0.000 1.087 158 W CA -0.353 56.971 57.345 -0.036 0.000 1.209 158 W CB 0.961 30.402 29.460 -0.031 0.000 1.273 158 W HN 0.350 nan 8.180 nan 0.000 0.482 159 F N 3.343 123.539 119.950 0.411 0.000 2.540 159 F HA 0.521 5.048 4.527 0.000 0.000 0.317 159 F C 0.170 176.080 175.800 0.182 0.000 1.104 159 F CA -1.309 56.823 58.000 0.221 0.000 0.913 159 F CB 1.696 40.771 39.000 0.125 0.000 1.170 159 F HN 0.051 nan 8.300 nan 0.000 0.450 160 R N 3.008 123.614 120.500 0.178 0.000 2.473 160 R HA 0.287 4.627 4.340 0.000 0.000 0.303 160 R C -0.643 175.627 176.300 -0.050 0.000 1.002 160 R CA -0.333 55.703 56.100 -0.105 0.000 0.884 160 R CB 0.598 30.744 30.300 -0.256 0.000 1.173 160 R HN 0.864 nan 8.270 nan 0.000 0.464 161 N N 2.783 121.451 118.700 -0.053 0.000 2.758 161 N HA -0.213 4.527 4.740 0.000 0.000 0.248 161 N C 0.700 176.233 175.510 0.038 0.000 1.076 161 N CA 1.474 54.512 53.050 -0.018 0.000 0.696 161 N CB -1.071 37.391 38.487 -0.043 0.000 0.979 161 N HN 1.068 nan 8.380 nan 0.000 0.550 162 G N -1.263 107.592 108.800 0.093 0.000 2.304 162 G HA2 -0.376 3.584 3.960 0.000 0.000 0.252 162 G HA3 -0.376 3.584 3.960 0.000 0.000 0.252 162 G C 0.100 175.140 174.900 0.233 0.000 1.014 162 G CA 0.984 46.156 45.100 0.121 0.000 0.619 162 G HN 0.531 nan 8.290 nan 0.000 0.525 163 K N 1.100 121.606 120.400 0.177 0.000 2.144 163 K HA 0.512 4.832 4.320 0.000 0.000 0.270 163 K C 0.067 176.736 176.600 0.115 0.000 1.005 163 K CA -0.479 55.892 56.287 0.139 0.000 0.932 163 K CB 1.661 34.193 32.500 0.052 0.000 1.021 163 K HN 0.350 nan 8.250 nan 0.000 0.462 164 E N 2.191 122.363 120.200 -0.046 0.000 2.301 164 E HA 0.021 4.372 4.350 0.000 0.000 0.275 164 E C -0.742 175.743 176.600 -0.193 0.000 1.030 164 E CA -0.441 55.725 56.400 -0.390 0.000 0.852 164 E CB 0.855 30.202 29.700 -0.588 0.000 1.060 164 E HN 0.340 nan 8.360 nan 0.000 0.401 165 E N 3.777 123.881 120.200 -0.160 0.000 2.109 165 E HA 0.144 4.494 4.350 0.000 0.000 0.278 165 E C -0.177 176.386 176.600 -0.063 0.000 0.954 165 E CA -0.184 56.178 56.400 -0.062 0.000 0.779 165 E CB 1.688 31.386 29.700 -0.003 0.000 1.093 165 E HN 0.494 nan 8.360 nan 0.000 0.401 166 K N 0.808 121.171 120.400 -0.061 0.000 2.344 166 K HA 0.123 4.443 4.320 0.000 0.000 0.200 166 K C 0.609 177.182 176.600 -0.044 0.000 1.132 166 K CA 0.324 56.581 56.287 -0.051 0.000 0.935 166 K CB 0.378 32.847 32.500 -0.053 0.000 1.089 166 K HN 0.224 nan 8.250 nan 0.000 0.496 167 T N 0.127 114.650 114.554 -0.051 0.000 2.913 167 T HA 0.299 4.649 4.350 0.000 0.000 0.297 167 T C 0.830 175.481 174.700 -0.082 0.000 1.029 167 T CA 0.885 62.950 62.100 -0.057 0.000 1.104 167 T CB 1.223 70.059 68.868 -0.053 0.000 0.964 167 T HN 0.592 nan 8.240 nan 0.000 0.532 168 G N 2.232 110.974 108.800 -0.097 0.000 2.175 168 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 168 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 168 G C 0.144 174.966 174.900 -0.130 0.000 0.982 168 G CA -0.597 44.417 45.100 -0.143 0.000 0.641 168 G HN 0.601 nan 8.290 nan 0.000 0.527 169 I N 1.366 121.890 120.570 -0.076 0.000 2.441 169 I HA 0.468 4.639 4.170 0.000 0.000 0.287 169 I C 0.425 176.524 176.117 -0.031 0.000 1.049 169 I CA -0.612 60.667 61.300 -0.034 0.000 1.381 169 I CB 1.295 39.305 38.000 0.018 0.000 1.409 169 I HN -0.095 nan 8.210 nan 0.000 0.523 170 V N 5.823 125.723 119.914 -0.024 0.000 2.443 170 V HA 0.376 4.496 4.120 0.000 0.000 0.293 170 V C -0.040 176.059 176.094 0.008 0.000 1.021 170 V CA -0.395 61.893 62.300 -0.020 0.000 0.848 170 V CB 1.839 33.636 31.823 -0.043 0.000 0.998 170 V HN 0.844 nan 8.190 nan 0.000 0.424 171 S N 2.529 118.237 115.700 0.015 0.000 2.542 171 S HA 0.463 4.934 4.470 0.000 0.000 0.293 171 S C 1.068 175.684 174.600 0.025 0.000 1.089 171 S CA 0.212 58.429 58.200 0.029 0.000 0.961 171 S CB 2.069 65.288 63.200 0.033 0.000 1.062 171 S HN 0.950 nan 8.310 nan 0.000 0.483 172 T N 1.041 115.617 114.554 0.036 0.000 3.113 172 T HA 0.454 4.804 4.350 0.000 0.000 0.256 172 T C 1.242 175.966 174.700 0.039 0.000 1.131 172 T CA 0.632 62.754 62.100 0.036 0.000 1.074 172 T CB -0.989 67.906 68.868 0.045 0.000 0.944 172 T HN 1.754 nan 8.240 nan 0.000 0.516 173 G N 1.241 110.066 108.800 0.043 0.000 2.782 173 G HA2 -0.090 3.870 3.960 0.000 0.000 0.228 173 G HA3 -0.090 3.870 3.960 0.000 0.000 0.228 173 G C -0.638 174.303 174.900 0.068 0.000 1.372 173 G CA -0.488 44.637 45.100 0.043 0.000 0.862 173 G HN 0.764 nan 8.290 nan 0.000 0.547 174 L N 0.150 121.412 121.223 0.065 0.000 2.530 174 L HA 0.519 4.859 4.340 0.000 0.000 0.273 174 L C 0.574 177.515 176.870 0.119 0.000 1.141 174 L CA 0.048 54.947 54.840 0.098 0.000 0.905 174 L CB 0.599 42.676 42.059 0.030 0.000 1.202 174 L HN 0.643 nan 8.230 nan 0.000 0.473 175 V N 6.576 126.572 119.914 0.136 0.000 2.398 175 V HA 0.447 4.567 4.120 0.000 0.000 0.286 175 V C 0.355 176.510 176.094 0.101 0.000 1.026 175 V CA -0.744 61.613 62.300 0.095 0.000 0.868 175 V CB 1.442 33.296 31.823 0.052 0.000 0.982 175 V HN 0.715 nan 8.190 nan 0.000 0.443 176 R N 3.617 124.135 120.500 0.030 0.000 2.254 176 R HA 0.305 4.645 4.340 0.000 0.000 0.318 176 R C 0.538 176.726 176.300 -0.188 0.000 1.031 176 R CA -0.404 55.595 56.100 -0.168 0.000 0.905 176 R CB 0.599 30.796 30.300 -0.172 0.000 1.050 176 R HN 0.705 nan 8.270 nan 0.000 0.456 177 N N 2.367 120.913 118.700 -0.255 0.000 2.392 177 N HA 0.046 4.786 4.740 0.000 0.000 0.177 177 N C 1.013 176.430 175.510 -0.154 0.000 1.066 177 N CA 0.992 53.944 53.050 -0.163 0.000 0.895 177 N CB 0.882 39.289 38.487 -0.133 0.000 0.988 177 N HN 0.919 nan 8.380 nan 0.000 0.457 178 G N 1.569 110.235 108.800 -0.223 0.000 2.284 178 G HA2 -0.266 3.694 3.960 0.000 0.000 0.230 178 G HA3 -0.266 3.694 3.960 0.000 0.000 0.230 178 G C 0.071 174.896 174.900 -0.124 0.000 1.021 178 G CA 0.422 45.414 45.100 -0.181 0.000 0.619 178 G HN 0.505 nan 8.290 nan 0.000 0.510 179 D N -1.222 119.141 120.400 -0.062 0.000 2.722 179 D HA 0.375 5.015 4.640 0.000 0.000 0.239 179 D C 0.620 177.049 176.300 0.214 0.000 1.249 179 D CA -0.937 53.115 54.000 0.087 0.000 0.830 179 D CB -0.767 40.063 40.800 0.050 0.000 1.025 179 D HN 0.663 nan 8.370 nan 0.000 0.486 180 W N 0.043 121.257 121.300 -0.144 0.000 4.034 180 W HA -0.230 4.430 4.660 0.000 0.000 0.345 180 W C -0.204 176.296 176.519 -0.032 0.000 1.308 180 W CA 0.823 58.105 57.345 -0.105 0.000 0.740 180 W CB -2.613 26.748 29.460 -0.165 0.000 2.404 180 W HN 0.318 nan 8.180 nan 0.000 1.353 181 T N -2.793 111.719 114.554 -0.070 0.000 2.912 181 T HA 0.797 5.148 4.350 0.000 0.000 0.299 181 T C -0.602 173.858 174.700 -0.400 0.000 1.052 181 T CA -0.886 61.162 62.100 -0.086 0.000 0.996 181 T CB 2.029 70.880 68.868 -0.028 0.000 1.070 181 T HN -0.052 nan 8.240 nan 0.000 0.465 182 F N 1.208 120.896 119.950 -0.438 0.000 2.523 182 F HA 0.710 5.237 4.527 0.000 0.000 0.329 182 F C 0.474 175.803 175.800 -0.786 0.000 1.061 182 F CA -0.706 56.892 58.000 -0.671 0.000 0.967 182 F CB 2.202 40.606 39.000 -0.994 0.000 1.218 182 F HN 0.880 nan 8.300 nan 0.000 0.480 183 Q N -0.230 119.448 119.800 -0.204 0.000 2.501 183 Q HA 0.802 5.142 4.340 0.000 0.000 0.288 183 Q C -1.485 174.603 176.000 0.147 0.000 1.051 183 Q CA -0.951 54.841 55.803 -0.019 0.000 0.788 183 Q CB 2.681 31.428 28.738 0.016 0.000 1.469 183 Q HN 0.640 nan 8.270 nan 0.000 0.416 184 T N 0.234 114.924 114.554 0.226 0.000 2.827 184 T HA 0.500 4.850 4.350 0.000 0.000 0.328 184 T C -2.057 172.729 174.700 0.143 0.000 1.598 184 T CA -0.659 61.555 62.100 0.190 0.000 1.043 184 T CB 1.246 70.257 68.868 0.238 0.000 1.447 184 T HN 0.573 nan 8.240 nan 0.000 0.491 185 L N 3.271 124.555 121.223 0.102 0.000 2.372 185 L HA 0.634 4.974 4.340 0.000 0.000 0.273 185 L C -0.737 176.172 176.870 0.065 0.000 0.989 185 L CA -1.075 53.812 54.840 0.079 0.000 0.841 185 L CB 2.050 44.155 42.059 0.077 0.000 1.225 185 L HN 0.381 nan 8.230 nan 0.000 0.414 186 V N 4.528 124.482 119.914 0.065 0.000 2.294 186 V HA 0.400 4.521 4.120 0.000 0.000 0.272 186 V C 0.346 176.600 176.094 0.267 0.000 1.027 186 V CA -0.154 62.209 62.300 0.106 0.000 0.823 186 V CB 1.171 33.010 31.823 0.027 0.000 1.030 186 V HN 0.724 nan 8.190 nan 0.000 0.457 187 M N 5.032 124.732 119.600 0.167 0.000 2.409 187 M HA 0.626 5.106 4.480 0.000 0.000 0.329 187 M C -0.850 175.422 176.300 -0.047 0.000 1.180 187 M CA -0.707 54.643 55.300 0.083 0.000 1.053 187 M CB 1.881 34.456 32.600 -0.043 0.000 1.586 187 M HN 0.429 nan 8.290 nan 0.000 0.461 188 L N 1.446 122.444 121.223 -0.375 0.000 2.385 188 L HA 0.432 4.773 4.340 0.000 0.000 0.273 188 L C -1.125 175.459 176.870 -0.477 0.000 0.990 188 L CA -0.055 54.444 54.840 -0.570 0.000 0.821 188 L CB 1.915 43.239 42.059 -1.226 0.000 1.279 188 L HN 0.629 nan 8.230 nan 0.000 0.412 189 E N 3.817 123.807 120.200 -0.349 0.000 2.115 189 E HA 0.587 4.937 4.350 0.000 0.000 0.282 189 E C -0.795 175.609 176.600 -0.326 0.000 0.987 189 E CA -0.232 55.973 56.400 -0.324 0.000 0.797 189 E CB 1.095 30.599 29.700 -0.326 0.000 1.086 189 E HN 0.772 nan 8.360 nan 0.000 0.397 190 T N -1.916 112.470 114.554 -0.280 0.000 2.665 190 T HA 0.399 4.749 4.350 0.000 0.000 0.303 190 T C -0.688 173.971 174.700 -0.068 0.000 1.334 190 T CA -0.753 61.250 62.100 -0.162 0.000 1.011 190 T CB 1.030 69.829 68.868 -0.116 0.000 1.573 190 T HN 0.077 nan 8.240 nan 0.000 0.492 191 V N 1.865 121.797 119.914 0.030 0.000 2.320 191 V HA 0.406 4.526 4.120 0.000 0.000 0.268 191 V C -2.669 173.501 176.094 0.127 0.000 1.021 191 V CA -1.617 60.726 62.300 0.072 0.000 0.813 191 V CB 0.458 32.339 31.823 0.096 0.000 1.054 191 V HN 0.747 nan 8.190 nan 0.000 0.444 192 P HA 0.123 nan 4.420 nan 0.000 0.261 192 P C -0.286 177.146 177.300 0.221 0.000 1.183 192 P CA 0.638 63.913 63.100 0.291 0.000 0.761 192 P CB 0.422 32.349 31.700 0.378 0.000 0.785 193 Q N 1.295 121.224 119.800 0.214 0.000 2.445 193 Q HA 0.357 4.697 4.340 0.000 0.000 0.281 193 Q C 1.269 177.321 176.000 0.087 0.000 1.101 193 Q CA -0.740 55.137 55.803 0.122 0.000 0.833 193 Q CB 1.473 30.267 28.738 0.094 0.000 1.416 193 Q HN 0.483 nan 8.270 nan 0.000 0.451 194 S N 0.310 116.040 115.700 0.050 0.000 1.790 194 S HA -0.314 4.156 4.470 0.000 0.000 0.533 194 S C 1.200 175.805 174.600 0.008 0.000 0.917 194 S CA 1.375 59.588 58.200 0.022 0.000 3.349 194 S CB -1.419 61.791 63.200 0.016 0.000 2.333 194 S HN 0.941 nan 8.310 nan 0.000 0.568 195 G N 1.597 110.399 108.800 0.005 0.000 3.782 195 G HA2 0.421 4.382 3.960 0.000 0.000 0.288 195 G HA3 0.421 4.382 3.960 0.000 0.000 0.288 195 G C -0.292 174.606 174.900 -0.003 0.000 1.300 195 G CA -0.323 44.772 45.100 -0.008 0.000 1.261 195 G HN 0.690 nan 8.290 nan 0.000 0.591 196 E N 0.606 120.818 120.200 0.021 0.000 2.115 196 E HA 0.397 4.747 4.350 0.000 0.000 0.282 196 E C -0.704 175.927 176.600 0.051 0.000 0.987 196 E CA -0.383 56.027 56.400 0.017 0.000 0.797 196 E CB 1.351 31.099 29.700 0.081 0.000 1.086 196 E HN -0.016 nan 8.360 nan 0.000 0.397 197 V N 5.762 125.668 119.914 -0.013 0.000 2.398 197 V HA 0.258 4.378 4.120 0.000 0.000 0.286 197 V C -0.856 175.285 176.094 0.077 0.000 1.026 197 V CA -0.535 61.815 62.300 0.083 0.000 0.868 197 V CB 0.595 32.449 31.823 0.052 0.000 0.982 197 V HN 0.599 nan 8.190 nan 0.000 0.443 198 Y N 2.129 122.626 120.300 0.328 0.000 2.420 198 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 198 Y C 0.690 176.885 175.900 0.492 0.000 1.094 198 Y CA -0.509 57.842 58.100 0.419 0.000 1.126 198 Y CB 2.166 40.880 38.460 0.423 0.000 1.217 198 Y HN 0.542 nan 8.280 nan 0.000 0.462 199 T N 1.651 116.605 114.554 0.667 0.000 2.886 199 T HA 0.295 4.646 4.350 0.000 0.000 0.292 199 T C -1.474 173.420 174.700 0.324 0.000 1.012 199 T CA -0.602 61.757 62.100 0.433 0.000 0.982 199 T CB 1.133 70.136 68.868 0.224 0.000 1.018 199 T HN 0.741 nan 8.240 nan 0.000 0.451 200 c N 4.410 122.960 118.600 -0.083 0.000 2.271 200 c HA 0.602 5.172 4.570 0.000 0.000 0.323 200 c C 0.033 174.004 174.090 -0.198 0.000 1.245 200 c CA -0.421 55.601 56.329 -0.512 0.000 1.548 200 c CB -0.476 41.480 42.510 -0.924 0.000 2.214 200 c HN 0.963 nan 8.230 nan 0.000 0.477 201 Q N 5.026 124.789 119.800 -0.062 0.000 2.290 201 Q HA 0.680 5.021 4.340 0.000 0.000 0.259 201 Q C -1.457 174.510 176.000 -0.055 0.000 0.941 201 Q CA -0.370 55.410 55.803 -0.038 0.000 0.912 201 Q CB 1.522 30.254 28.738 -0.009 0.000 1.244 201 Q HN 0.691 nan 8.270 nan 0.000 0.441 202 V N 3.707 123.574 119.914 -0.078 0.000 2.628 202 V HA 0.441 4.561 4.120 0.000 0.000 0.306 202 V C -0.849 175.209 176.094 -0.061 0.000 1.045 202 V CA -0.680 61.567 62.300 -0.088 0.000 0.905 202 V CB 1.978 33.732 31.823 -0.114 0.000 0.997 202 V HN 0.864 nan 8.190 nan 0.000 0.436 203 E N 3.295 123.457 120.200 -0.063 0.000 2.218 203 E HA 0.543 4.893 4.350 0.000 0.000 0.263 203 E C -1.270 175.306 176.600 -0.040 0.000 0.879 203 E CA -0.567 55.808 56.400 -0.041 0.000 0.762 203 E CB 1.943 31.618 29.700 -0.042 0.000 1.166 203 E HN 0.692 nan 8.360 nan 0.000 0.415 204 H N 3.428 122.426 119.070 -0.120 0.000 2.996 204 H HA 0.220 4.777 4.556 0.000 0.000 0.368 204 H C -2.207 173.086 175.328 -0.059 0.000 1.185 204 H CA -2.134 53.835 56.048 -0.131 0.000 1.160 204 H CB 2.325 31.980 29.762 -0.180 0.000 1.820 204 H HN 0.298 nan 8.280 nan 0.000 0.547 205 P HA -0.135 nan 4.420 nan 0.000 0.222 205 P C 0.968 178.395 177.300 0.211 0.000 1.147 205 P CA 1.165 64.302 63.100 0.061 0.000 0.790 205 P CB 0.172 31.852 31.700 -0.033 0.000 0.780 206 S N -1.235 114.743 115.700 0.462 0.000 2.607 206 S HA 0.083 4.553 4.470 0.000 0.000 0.224 206 S C 0.664 175.331 174.600 0.112 0.000 0.969 206 S CA -0.155 58.184 58.200 0.231 0.000 0.927 206 S CB -0.924 62.347 63.200 0.118 0.000 0.772 206 S HN 0.065 nan 8.310 nan 0.000 0.533 207 L N 0.838 122.129 121.223 0.112 0.000 2.381 207 L HA 0.416 4.756 4.340 0.000 0.000 0.274 207 L C 0.859 177.753 176.870 0.039 0.000 0.988 207 L CA -0.694 54.177 54.840 0.052 0.000 0.824 207 L CB 2.026 44.104 42.059 0.032 0.000 1.263 207 L HN -0.019 nan 8.230 nan 0.000 0.410 208 T N -0.196 114.374 114.554 0.026 0.000 2.770 208 T HA -0.034 4.317 4.350 0.000 0.000 0.263 208 T C -0.017 174.687 174.700 0.007 0.000 1.039 208 T CA 1.102 63.213 62.100 0.017 0.000 1.142 208 T CB -0.062 68.815 68.868 0.014 0.000 0.868 208 T HN 0.552 nan 8.240 nan 0.000 0.435 209 D N 0.870 121.271 120.400 0.002 0.000 2.362 209 D HA 0.437 5.078 4.640 0.000 0.000 0.247 209 D C -2.586 173.705 176.300 -0.014 0.000 1.050 209 D CA -1.635 52.360 54.000 -0.009 0.000 0.839 209 D CB 1.199 41.992 40.800 -0.012 0.000 1.283 209 D HN -0.015 nan 8.370 nan 0.000 0.477 210 P HA -0.008 nan 4.420 nan 0.000 0.266 210 P C -0.858 176.419 177.300 -0.038 0.000 1.186 210 P CA -0.092 62.988 63.100 -0.034 0.000 0.767 210 P CB 0.497 32.168 31.700 -0.049 0.000 0.820 211 V N 2.635 122.524 119.914 -0.043 0.000 2.435 211 V HA 0.467 4.587 4.120 0.000 0.000 0.290 211 V C 0.358 176.419 176.094 -0.054 0.000 1.030 211 V CA -0.161 62.114 62.300 -0.041 0.000 0.881 211 V CB 1.466 33.266 31.823 -0.038 0.000 0.983 211 V HN 0.752 nan 8.190 nan 0.000 0.445 212 T N 2.140 116.666 114.554 -0.047 0.000 2.861 212 T HA 0.804 5.154 4.350 0.000 0.000 0.287 212 T C -0.992 173.699 174.700 -0.015 0.000 1.003 212 T CA -0.723 61.347 62.100 -0.050 0.000 0.977 212 T CB 1.770 70.597 68.868 -0.068 0.000 0.996 212 T HN 0.282 nan 8.240 nan 0.000 0.448 213 V N 2.840 122.753 119.914 -0.003 0.000 2.525 213 V HA 0.446 4.566 4.120 0.000 0.000 0.299 213 V C -0.200 175.974 176.094 0.133 0.000 1.034 213 V CA -0.829 61.504 62.300 0.055 0.000 0.863 213 V CB 1.620 33.472 31.823 0.048 0.000 0.999 213 V HN 0.984 nan 8.190 nan 0.000 0.423 214 E N 2.809 123.109 120.200 0.168 0.000 2.248 214 E HA 0.497 4.848 4.350 0.000 0.000 0.272 214 E C -1.176 175.638 176.600 0.357 0.000 1.008 214 E CA -0.482 56.069 56.400 0.251 0.000 0.856 214 E CB 2.527 32.322 29.700 0.158 0.000 1.120 214 E HN 0.649 nan 8.360 nan 0.000 0.397 215 W N 0.000 121.444 121.300 0.240 0.000 2.388 215 W HA 0.000 4.661 4.660 0.001 0.000 0.303 215 W CA 0.000 57.474 57.345 0.215 0.000 1.226 215 W CB 0.000 29.603 29.460 0.238 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535