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 3iku_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDXXXXTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 5.230 126.469 121.223 0.027 0.000 2.325 2 L HA 0.907 5.235 4.340 -0.020 0.000 0.281 2 L C -1.512 175.320 176.870 -0.063 0.000 1.004 2 L CA -0.837 53.959 54.840 -0.074 0.000 0.823 2 L CB 1.616 43.642 42.059 -0.055 0.000 1.236 2 L HN 0.683 nan 8.230 nan 0.000 0.415 3 V N 4.456 124.231 119.914 -0.232 0.000 2.487 3 V HA 0.405 4.513 4.120 -0.020 0.000 0.298 3 V C -0.557 175.324 176.094 -0.355 0.000 1.028 3 V CA -0.536 61.691 62.300 -0.123 0.000 0.860 3 V CB 1.691 33.421 31.823 -0.155 0.000 0.991 3 V HN 0.433 nan 8.190 nan 0.000 0.427 4 F N 4.976 125.029 119.950 0.171 0.000 2.411 4 F HA 0.596 5.111 4.527 -0.021 0.000 0.355 4 F C 0.306 176.168 175.800 0.102 0.000 1.117 4 F CA -0.475 57.598 58.000 0.122 0.000 1.139 4 F CB 0.906 40.015 39.000 0.181 0.000 1.120 4 F HN 0.243 nan 8.300 nan 0.000 0.493 5 I N 2.976 123.609 120.570 0.104 0.000 2.411 5 I HA 0.174 4.332 4.170 -0.020 0.000 0.284 5 I C -0.821 175.349 176.117 0.087 0.000 1.012 5 I CA -0.676 60.666 61.300 0.071 0.000 1.119 5 I CB 1.529 39.489 38.000 -0.068 0.000 1.261 5 I HN 0.399 nan 8.210 nan 0.000 0.448 6 D N 6.831 127.301 120.400 0.117 0.000 2.479 6 D HA 0.073 4.700 4.640 -0.020 0.000 0.218 6 D C -0.367 175.992 176.300 0.098 0.000 1.131 6 D CA -0.444 53.613 54.000 0.095 0.000 0.916 6 D CB 0.549 41.396 40.800 0.078 0.000 1.022 6 D HN 0.395 nan 8.370 nan 0.000 0.515 7 D N 2.169 122.648 120.400 0.131 0.000 2.517 7 D HA 0.284 4.912 4.640 -0.020 0.000 0.220 7 D C 0.703 177.197 176.300 0.322 0.000 1.158 7 D CA -0.689 53.447 54.000 0.227 0.000 0.992 7 D CB 0.389 41.322 40.800 0.221 0.000 1.058 7 D HN 0.276 nan 8.370 nan 0.000 0.516 8 G N 0.150 109.052 108.800 0.169 0.000 2.537 8 G HA2 0.314 4.261 3.960 -0.020 0.000 0.273 8 G HA3 0.314 4.261 3.960 -0.020 0.000 0.273 8 G C 0.977 175.766 174.900 -0.185 0.000 1.189 8 G CA -0.527 44.606 45.100 0.054 0.000 0.881 8 G HN 0.340 nan 8.290 nan 0.000 0.535 9 S N -0.867 114.552 115.700 -0.469 0.000 2.607 9 S HA -0.003 4.455 4.470 -0.020 0.000 0.224 9 S C 1.552 175.712 174.600 -0.733 0.000 0.969 9 S CA 1.149 58.643 58.200 -1.177 0.000 0.927 9 S CB 0.196 62.872 63.200 -0.873 0.000 0.772 9 S HN 0.435 nan 8.310 nan 0.000 0.533 10 T N 1.710 116.028 114.554 -0.394 0.000 3.087 10 T HA 0.277 4.615 4.350 -0.020 0.000 0.237 10 T C 0.203 174.793 174.700 -0.183 0.000 0.990 10 T CA 0.132 62.073 62.100 -0.266 0.000 1.160 10 T CB -0.013 68.737 68.868 -0.198 0.000 0.923 10 T HN 0.306 nan 8.240 nan 0.000 0.442 11 N N 0.610 119.221 118.700 -0.150 0.000 2.260 11 N HA 0.469 5.197 4.740 -0.020 0.000 0.293 11 N C -1.536 173.939 175.510 -0.057 0.000 1.058 11 N CA -0.415 52.576 53.050 -0.098 0.000 0.824 11 N CB 2.158 40.550 38.487 -0.159 0.000 1.551 11 N HN 0.169 nan 8.380 nan 0.000 0.475 12 I N 1.885 122.465 120.570 0.017 0.000 2.315 12 I HA 0.228 4.386 4.170 -0.020 0.000 0.291 12 I C 0.035 176.159 176.117 0.012 0.000 1.006 12 I CA -0.360 60.981 61.300 0.069 0.000 1.265 12 I CB 0.762 38.855 38.000 0.155 0.000 1.387 12 I HN 0.117 nan 8.210 nan 0.000 0.475 13 K N 6.023 126.433 120.400 0.017 0.000 2.206 13 K HA 0.613 4.921 4.320 -0.020 0.000 0.264 13 K C -1.211 175.555 176.600 0.276 0.000 0.967 13 K CA -0.491 55.858 56.287 0.103 0.000 0.844 13 K CB 1.588 34.045 32.500 -0.072 0.000 1.099 13 K HN 0.271 nan 8.250 nan 0.000 0.441 14 L N 2.293 123.775 121.223 0.432 0.000 2.334 14 L HA 0.508 4.835 4.340 -0.020 0.000 0.273 14 L C -0.781 176.339 176.870 0.417 0.000 1.013 14 L CA -0.221 54.867 54.840 0.413 0.000 0.816 14 L CB 1.797 44.139 42.059 0.471 0.000 1.278 14 L HN 0.603 nan 8.230 nan 0.000 0.431 15 Q N 2.091 122.160 119.800 0.448 0.000 2.309 15 Q HA 0.617 4.945 4.340 -0.020 0.000 0.273 15 Q C -2.029 174.298 176.000 0.544 0.000 1.040 15 Q CA -0.639 55.295 55.803 0.219 0.000 0.834 15 Q CB 2.214 31.015 28.738 0.104 0.000 1.345 15 Q HN 0.596 nan 8.270 nan 0.000 0.414 16 W N 1.457 122.720 121.300 -0.061 0.000 2.982 16 W HA 0.466 5.113 4.660 -0.021 0.000 0.344 16 W C -2.267 174.359 176.519 0.178 0.000 1.215 16 W CA -0.727 56.800 57.345 0.303 0.000 1.182 16 W CB 0.888 30.449 29.460 0.169 0.000 1.437 16 W HN 0.641 nan 8.180 nan 0.000 0.570 17 Q N 1.808 121.941 119.800 0.555 0.000 2.353 17 Q HA 0.315 4.642 4.340 -0.020 0.000 0.268 17 Q C -0.232 175.935 176.000 0.278 0.000 1.045 17 Q CA -0.592 55.387 55.803 0.292 0.000 0.811 17 Q CB 1.990 31.013 28.738 0.475 0.000 1.305 17 Q HN 0.468 nan 8.270 nan 0.000 0.447 18 E N 0.870 121.152 120.200 0.136 0.000 2.342 18 E HA 0.051 4.389 4.350 -0.020 0.000 0.257 18 E C 0.980 177.658 176.600 0.130 0.000 1.150 18 E CA 0.413 56.919 56.400 0.177 0.000 0.926 18 E CB 1.117 30.885 29.700 0.112 0.000 1.074 18 E HN 0.856 nan 8.360 nan 0.000 0.449 19 S N 0.808 116.576 115.700 0.113 0.000 2.370 19 S HA -0.216 4.242 4.470 -0.020 0.000 0.226 19 S C 1.103 175.738 174.600 0.058 0.000 1.033 19 S CA 1.684 59.932 58.200 0.080 0.000 1.011 19 S CB -0.371 62.868 63.200 0.065 0.000 0.852 19 S HN 0.598 nan 8.310 nan 0.000 0.457 20 D N 0.980 121.410 120.400 0.050 0.000 2.371 20 D HA 0.216 4.844 4.640 -0.020 0.000 0.234 20 D C 1.413 177.730 176.300 0.028 0.000 1.049 20 D CA 0.670 54.689 54.000 0.033 0.000 0.907 20 D CB -0.921 39.894 40.800 0.024 0.000 0.891 20 D HN 0.665 nan 8.370 nan 0.000 0.531 21 G N 0.143 108.968 108.800 0.042 0.000 2.205 21 G HA2 -0.302 3.646 3.960 -0.020 0.000 0.261 21 G HA3 -0.302 3.646 3.960 -0.020 0.000 0.261 21 G C 0.527 175.445 174.900 0.030 0.000 0.980 21 G CA 0.601 45.727 45.100 0.043 0.000 0.632 21 G HN 0.814 nan 8.290 nan 0.000 0.533 22 T N -0.256 114.297 114.554 -0.002 0.000 2.901 22 T HA 0.592 4.929 4.350 -0.020 0.000 0.301 22 T C 0.547 175.176 174.700 -0.118 0.000 1.012 22 T CA -0.352 61.715 62.100 -0.055 0.000 1.135 22 T CB 1.550 70.372 68.868 -0.077 0.000 0.936 22 T HN 0.487 nan 8.240 nan 0.000 0.539 23 I N 2.548 123.016 120.570 -0.170 0.000 2.325 23 I HA 0.348 4.506 4.170 -0.020 0.000 0.291 23 I C 0.359 176.093 176.117 -0.638 0.000 1.019 23 I CA -0.867 60.196 61.300 -0.395 0.000 1.302 23 I CB 1.040 38.891 38.000 -0.249 0.000 1.401 23 I HN 0.456 nan 8.210 nan 0.000 0.485 24 K N 5.257 125.042 120.400 -1.025 0.000 2.138 24 K HA 0.523 4.831 4.320 -0.020 0.000 0.263 24 K C -0.845 175.051 176.600 -1.172 0.000 0.965 24 K CA -0.529 55.046 56.287 -1.185 0.000 0.868 24 K CB 1.370 32.804 32.500 -1.776 0.000 1.083 24 K HN 0.434 nan 8.250 nan 0.000 0.443 25 Q N 1.141 120.486 119.800 -0.758 0.000 2.356 25 Q HA 0.381 4.709 4.340 -0.020 0.000 0.270 25 Q C -1.476 174.311 176.000 -0.356 0.000 1.058 25 Q CA -0.912 54.566 55.803 -0.543 0.000 0.802 25 Q CB 2.177 30.546 28.738 -0.616 0.000 1.303 25 Q HN 0.575 nan 8.270 nan 0.000 0.444 26 H N 1.268 120.228 119.070 -0.183 0.000 2.961 26 H HA 0.675 5.219 4.556 -0.020 0.000 0.371 26 H C -1.966 173.708 175.328 0.577 0.000 1.190 26 H CA -0.688 55.413 56.048 0.088 0.000 1.138 26 H CB 1.380 31.337 29.762 0.324 0.000 1.816 26 H HN 0.639 nan 8.280 nan 0.000 0.551 27 I N 3.099 123.715 120.570 0.077 0.000 2.499 27 I HA 0.452 4.609 4.170 -0.020 0.000 0.288 27 I C -1.321 174.607 176.117 -0.315 0.000 1.048 27 I CA -0.239 61.141 61.300 0.133 0.000 1.062 27 I CB 1.354 39.499 38.000 0.242 0.000 1.238 27 I HN 0.536 nan 8.210 nan 0.000 0.426 28 S N 8.665 124.274 115.700 -0.152 0.000 2.532 28 S HA 0.674 5.132 4.470 -0.020 0.000 0.299 28 S C -2.771 171.906 174.600 0.129 0.000 1.105 28 S CA -1.489 56.708 58.200 -0.005 0.000 1.018 28 S CB 1.893 65.152 63.200 0.098 0.000 1.021 28 S HN 0.454 nan 8.310 nan 0.000 0.483 29 P HA 0.231 nan 4.420 nan 0.000 0.276 29 P C -0.981 176.496 177.300 0.295 0.000 1.252 29 P CA -0.536 62.694 63.100 0.217 0.000 0.802 29 P CB 0.394 32.271 31.700 0.296 0.000 1.035 30 N N 0.541 119.348 118.700 0.178 0.000 3.229 30 N HA 0.120 4.848 4.740 -0.020 0.000 0.275 30 N C -1.181 174.445 175.510 0.194 0.000 1.225 30 N CA -0.150 53.076 53.050 0.294 0.000 1.119 30 N CB -0.782 37.687 38.487 -0.030 0.000 1.392 30 N HN 0.074 nan 8.380 nan 0.000 0.520 31 S N 2.560 118.274 115.700 0.023 0.000 2.653 31 S HA 0.531 4.988 4.470 -0.020 0.000 0.272 31 S C -1.284 172.869 174.600 -0.745 0.000 1.221 31 S CA -0.436 57.578 58.200 -0.311 0.000 1.149 31 S CB -0.081 62.846 63.200 -0.454 0.000 1.029 31 S HN 0.340 nan 8.310 nan 0.000 0.481 32 F N 1.734 121.665 119.950 -0.032 0.000 2.643 32 F HA 0.617 5.131 4.527 -0.021 0.000 0.314 32 F C -0.144 175.721 175.800 0.108 0.000 1.096 32 F CA -1.125 56.910 58.000 0.058 0.000 0.953 32 F CB 1.732 40.830 39.000 0.164 0.000 1.345 32 F HN 0.287 nan 8.300 nan 0.000 0.468 33 K N -0.153 120.458 120.400 0.351 0.000 2.477 33 K HA 0.615 4.923 4.320 -0.020 0.000 0.255 33 K C -0.848 175.911 176.600 0.266 0.000 0.952 33 K CA -1.053 55.380 56.287 0.244 0.000 0.826 33 K CB 2.136 34.715 32.500 0.132 0.000 1.331 33 K HN 0.590 nan 8.250 nan 0.000 0.437 34 R N 1.546 122.121 120.500 0.124 0.000 4.902 34 R HA 0.050 4.378 4.340 -0.020 0.000 0.201 34 R C -0.792 175.430 176.300 -0.130 0.000 2.020 34 R CA 0.242 56.282 56.100 -0.099 0.000 1.674 34 R CB -0.427 29.798 30.300 -0.124 0.000 1.349 34 R HN 0.738 nan 8.270 nan 0.000 0.813 35 E N -0.100 120.090 120.200 -0.017 0.000 2.401 35 E HA 0.057 4.395 4.350 -0.020 0.000 0.283 35 E C -1.190 175.524 176.600 0.190 0.000 1.053 35 E CA -0.779 55.610 56.400 -0.018 0.000 0.842 35 E CB 0.750 30.448 29.700 -0.003 0.000 1.222 35 E HN -0.000 nan 8.360 nan 0.000 0.429 36 W N 1.781 123.097 121.300 0.028 0.000 2.158 36 W HA 0.478 5.125 4.660 -0.021 0.000 0.339 36 W C 0.395 176.927 176.519 0.021 0.000 1.294 36 W CA -0.372 56.998 57.345 0.041 0.000 1.231 36 W CB 0.633 30.099 29.460 0.011 0.000 1.143 36 W HN 0.548 nan 8.180 nan 0.000 0.571 37 A N 3.051 126.010 122.820 0.233 0.000 2.290 37 A HA 0.573 4.881 4.320 -0.020 0.000 0.310 37 A C -0.574 177.012 177.584 0.004 0.000 1.202 37 A CA -0.704 51.395 52.037 0.103 0.000 0.837 37 A CB 0.654 19.710 19.000 0.095 0.000 1.139 37 A HN 0.627 nan 8.150 nan 0.000 0.509 38 V N 1.387 121.267 119.914 -0.057 0.000 2.465 38 V HA 0.763 4.871 4.120 -0.020 0.000 0.279 38 V C 0.097 175.999 176.094 -0.320 0.000 1.045 38 V CA 0.000 62.169 62.300 -0.219 0.000 0.938 38 V CB 1.132 32.782 31.823 -0.289 0.000 0.986 38 V HN 0.965 nan 8.190 nan 0.000 0.467 39 S N 3.867 119.337 115.700 -0.382 0.000 2.561 39 S HA 0.644 5.102 4.470 -0.020 0.000 0.303 39 S C -0.344 174.029 174.600 -0.379 0.000 1.110 39 S CA -0.615 57.404 58.200 -0.302 0.000 1.034 39 S CB 1.077 64.177 63.200 -0.166 0.000 1.010 39 S HN 0.670 nan 8.310 nan 0.000 0.482 40 F N 3.408 123.352 119.950 -0.009 0.000 2.660 40 F HA 0.380 4.895 4.527 -0.020 0.000 0.302 40 F C 1.881 177.672 175.800 -0.015 0.000 1.103 40 F CA 0.380 58.374 58.000 -0.010 0.000 1.340 40 F CB 0.842 39.841 39.000 -0.002 0.000 1.048 40 F HN 0.890 nan 8.300 nan 0.000 0.551 41 G N 0.331 109.184 108.800 0.088 0.000 2.901 41 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.194 41 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.194 41 G C 0.582 175.498 174.900 0.027 0.000 1.020 41 G CA 0.275 45.407 45.100 0.052 0.000 0.787 41 G HN 0.420 nan 8.290 nan 0.000 0.477 42 D N 0.497 120.919 120.400 0.036 0.000 2.423 42 D HA 0.180 4.808 4.640 -0.020 0.000 0.212 42 D C 0.997 177.303 176.300 0.010 0.000 1.060 42 D CA 0.643 54.656 54.000 0.022 0.000 0.872 42 D CB 0.029 40.849 40.800 0.034 0.000 1.012 42 D HN 0.641 nan 8.370 nan 0.000 0.503 43 K N 0.588 120.989 120.400 0.002 0.000 2.185 43 K HA 0.304 4.611 4.320 -0.020 0.000 0.269 43 K C -0.436 176.137 176.600 -0.044 0.000 0.987 43 K CA -0.948 55.338 56.287 -0.003 0.000 0.865 43 K CB 2.163 34.671 32.500 0.013 0.000 1.090 43 K HN -0.162 nan 8.250 nan 0.000 0.450 44 K N 3.453 123.825 120.400 -0.047 0.000 2.297 44 K HA 0.132 4.440 4.320 -0.020 0.000 0.286 44 K C -0.417 176.082 176.600 -0.168 0.000 1.053 44 K CA -0.703 55.498 56.287 -0.144 0.000 0.940 44 K CB 0.882 33.299 32.500 -0.138 0.000 1.019 44 K HN 0.634 nan 8.250 nan 0.000 0.475 45 V N 1.285 121.028 119.914 -0.286 0.000 2.815 45 V HA 0.617 4.725 4.120 -0.020 0.000 0.314 45 V C -1.025 174.794 176.094 -0.459 0.000 1.064 45 V CA -1.003 61.180 62.300 -0.195 0.000 0.952 45 V CB 1.250 33.006 31.823 -0.112 0.000 1.020 45 V HN 0.595 nan 8.190 nan 0.000 0.439 46 F N 1.905 121.877 119.950 0.036 0.000 2.366 46 F HA 0.535 5.051 4.527 -0.020 0.000 0.366 46 F C 0.262 175.953 175.800 -0.183 0.000 1.096 46 F CA -0.375 57.581 58.000 -0.074 0.000 1.060 46 F CB 0.917 40.087 39.000 0.283 0.000 1.282 46 F HN 0.574 nan 8.300 nan 0.000 0.450 47 N N 3.166 121.659 118.700 -0.345 0.000 2.446 47 N HA 0.411 5.139 4.740 -0.020 0.000 0.265 47 N C -1.295 174.050 175.510 -0.276 0.000 0.975 47 N CA -0.605 52.243 53.050 -0.336 0.000 0.928 47 N CB 1.238 39.129 38.487 -0.994 0.000 1.160 47 N HN 0.376 nan 8.380 nan 0.000 0.495 48 Y N 0.294 120.895 120.300 0.503 0.000 2.534 48 Y HA 0.558 5.096 4.550 -0.020 0.000 0.329 48 Y C 0.368 176.670 175.900 0.671 0.000 1.154 48 Y CA -0.778 57.623 58.100 0.501 0.000 1.192 48 Y CB 1.872 40.577 38.460 0.409 0.000 1.275 48 Y HN 0.225 nan 8.280 nan 0.000 0.491 49 T N 2.733 117.662 114.554 0.625 0.000 2.937 49 T HA 0.238 4.576 4.350 -0.020 0.000 0.297 49 T C 0.013 174.914 174.700 0.335 0.000 0.991 49 T CA -0.572 61.791 62.100 0.438 0.000 0.990 49 T CB 1.565 70.649 68.868 0.360 0.000 0.991 49 T HN 0.467 nan 8.240 nan 0.000 0.440 50 L N 3.034 124.459 121.223 0.336 0.000 2.356 50 L HA 0.403 4.730 4.340 -0.020 0.000 0.193 50 L C 1.368 178.312 176.870 0.124 0.000 1.087 50 L CA 1.548 56.505 54.840 0.194 0.000 0.817 50 L CB -0.239 41.900 42.059 0.133 0.000 1.035 50 L HN 0.640 nan 8.230 nan 0.000 0.482 51 N N -2.288 116.494 118.700 0.137 0.000 2.612 51 N HA 0.069 4.797 4.740 -0.020 0.000 0.224 51 N C 1.294 176.838 175.510 0.057 0.000 1.051 51 N CA 0.724 53.817 53.050 0.073 0.000 0.889 51 N CB 1.138 39.660 38.487 0.058 0.000 1.449 51 N HN 0.343 nan 8.380 nan 0.000 0.442 52 G N -0.656 108.174 108.800 0.050 0.000 2.351 52 G HA2 0.098 4.046 3.960 -0.020 0.000 0.169 52 G HA3 0.098 4.046 3.960 -0.020 0.000 0.169 52 G C -0.313 174.558 174.900 -0.047 0.000 1.484 52 G CA -0.213 44.888 45.100 0.003 0.000 0.715 52 G HN 0.031 nan 8.290 nan 0.000 1.084 53 E N 1.360 121.535 120.200 -0.041 0.000 2.349 53 E HA 0.452 4.789 4.350 -0.020 0.000 0.265 53 E C 0.350 176.818 176.600 -0.220 0.000 1.064 53 E CA -0.314 55.965 56.400 -0.201 0.000 0.886 53 E CB 0.832 30.349 29.700 -0.305 0.000 1.036 53 E HN 0.586 nan 8.360 nan 0.000 0.413 54 Q N 1.315 120.844 119.800 -0.453 0.000 2.245 54 Q HA 0.541 4.869 4.340 -0.020 0.000 0.256 54 Q C -1.059 174.751 176.000 -0.317 0.000 0.942 54 Q CA -0.692 54.879 55.803 -0.386 0.000 0.896 54 Q CB 1.219 29.162 28.738 -1.326 0.000 1.272 54 Q HN 0.431 nan 8.270 nan 0.000 0.442 55 Y N 0.060 120.569 120.300 0.349 0.000 2.609 55 Y HA 0.604 5.142 4.550 -0.020 0.000 0.342 55 Y C -0.464 175.830 175.900 0.656 0.000 1.058 55 Y CA -0.635 57.715 58.100 0.416 0.000 1.055 55 Y CB 2.836 41.501 38.460 0.340 0.000 1.292 55 Y HN 0.918 nan 8.280 nan 0.000 0.476 56 S N 0.628 116.791 115.700 0.772 0.000 2.537 56 S HA 0.592 5.050 4.470 -0.020 0.000 0.270 56 S C -1.433 173.523 174.600 0.593 0.000 1.142 56 S CA -0.888 57.726 58.200 0.691 0.000 0.870 56 S CB 1.500 64.976 63.200 0.459 0.000 1.112 56 S HN 0.562 nan 8.310 nan 0.000 0.466 57 F N 2.992 123.146 119.950 0.341 0.000 2.410 57 F HA 0.614 5.129 4.527 -0.021 0.000 0.334 57 F C 0.046 175.787 175.800 -0.098 0.000 1.134 57 F CA 0.679 58.518 58.000 -0.270 0.000 1.227 57 F CB 0.579 39.258 39.000 -0.534 0.000 1.194 57 F HN 0.935 nan 8.300 nan 0.000 0.571 58 D N 4.580 124.188 120.400 -1.320 0.000 2.951 58 D HA 0.039 4.667 4.640 -0.020 0.000 0.262 58 D C -3.363 172.554 176.300 -0.637 0.000 1.110 58 D CA -1.175 52.382 54.000 -0.739 0.000 0.724 58 D CB 1.569 42.238 40.800 -0.219 0.000 1.516 58 D HN 0.248 nan 8.370 nan 0.000 0.447 59 P HA 0.224 nan 4.420 nan 0.000 0.252 59 P C 0.519 177.824 177.300 0.009 0.000 1.727 59 P CA -0.206 62.959 63.100 0.109 0.000 1.134 59 P CB -0.295 31.555 31.700 0.251 0.000 1.876 60 I N -0.366 120.161 120.570 -0.072 0.000 3.488 60 I HA 0.375 4.533 4.170 -0.020 0.000 0.259 60 I C 0.382 176.474 176.117 -0.041 0.000 1.247 60 I CA -0.943 60.330 61.300 -0.046 0.000 0.812 60 I CB 0.031 38.007 38.000 -0.041 0.000 1.672 60 I HN 0.027 nan 8.210 nan 0.000 0.819 61 S N 1.740 117.424 115.700 -0.027 0.000 2.523 61 S HA 0.377 4.835 4.470 -0.020 0.000 0.275 61 S C -2.401 172.172 174.600 -0.044 0.000 1.281 61 S CA -1.266 56.917 58.200 -0.029 0.000 1.050 61 S CB 0.353 63.546 63.200 -0.011 0.000 0.937 61 S HN 0.512 nan 8.310 nan 0.000 0.492 62 P HA 0.359 nan 4.420 nan 0.000 0.281 62 P C -0.973 176.297 177.300 -0.050 0.000 1.286 62 P CA -0.060 62.996 63.100 -0.073 0.000 0.772 62 P CB 0.737 32.383 31.700 -0.090 0.000 0.862 69 N N -0.209 118.529 118.700 0.063 0.000 2.258 69 N HA 0.084 4.812 4.740 -0.020 0.000 0.183 69 N C 1.690 177.280 175.510 0.134 0.000 1.029 69 N CA 0.869 53.953 53.050 0.057 0.000 0.857 69 N CB -0.138 38.358 38.487 0.015 0.000 1.008 69 N HN 0.528 nan 8.380 nan 0.000 0.433 70 I N 1.262 121.898 120.570 0.110 0.000 2.163 70 I HA -0.177 3.981 4.170 -0.020 0.000 0.243 70 I C 2.254 178.459 176.117 0.146 0.000 1.085 70 I CA 1.266 62.639 61.300 0.121 0.000 1.347 70 I CB -0.857 37.217 38.000 0.124 0.000 1.044 70 I HN 0.184 nan 8.210 nan 0.000 0.408 71 A N -0.749 122.171 122.820 0.167 0.000 1.978 71 A HA -0.278 4.030 4.320 -0.020 0.000 0.220 71 A C 2.224 179.893 177.584 0.142 0.000 1.170 71 A CA 1.606 53.753 52.037 0.184 0.000 0.636 71 A CB -1.504 17.581 19.000 0.141 0.000 0.810 71 A HN 0.666 nan 8.150 nan 0.000 0.448 72 W N 0.864 122.138 121.300 -0.044 0.000 2.350 72 W HA -0.205 4.443 4.660 -0.022 0.000 0.289 72 W C 2.025 178.427 176.519 -0.195 0.000 1.215 72 W CA 1.899 59.189 57.345 -0.092 0.000 1.236 72 W CB -0.010 29.406 29.460 -0.073 0.000 1.130 72 W HN 0.362 nan 8.180 nan 0.000 0.541 73 Q N -0.865 118.758 119.800 -0.295 0.000 2.291 73 Q HA -0.184 4.144 4.340 -0.020 0.000 0.206 73 Q C 0.592 176.019 176.000 -0.955 0.000 0.976 73 Q CA 1.365 56.748 55.803 -0.700 0.000 0.875 73 Q CB -0.621 27.671 28.738 -0.744 0.000 0.927 73 Q HN 0.569 nan 8.270 nan 0.000 0.450 74 Y N -0.608 119.526 120.300 -0.276 0.000 2.660 74 Y HA 0.206 4.743 4.550 -0.022 0.000 0.254 74 Y C 0.802 176.519 175.900 -0.304 0.000 1.176 74 Y CA -0.678 57.252 58.100 -0.284 0.000 1.195 74 Y CB 0.218 38.577 38.460 -0.167 0.000 1.190 74 Y HN -0.089 nan 8.280 nan 0.000 0.535 75 S N -1.281 114.222 115.700 -0.328 0.000 2.672 75 S HA 0.180 4.638 4.470 -0.020 0.000 0.276 75 S C 0.555 174.931 174.600 -0.373 0.000 1.207 75 S CA -0.575 57.455 58.200 -0.284 0.000 1.002 75 S CB 1.383 64.426 63.200 -0.262 0.000 0.998 75 S HN 0.121 nan 8.310 nan 0.000 0.542 76 D N 0.747 120.989 120.400 -0.263 0.000 2.178 76 D HA -0.049 4.579 4.640 -0.020 0.000 0.202 76 D C 1.903 177.882 176.300 -0.534 0.000 0.974 76 D CA 0.728 54.541 54.000 -0.312 0.000 0.841 76 D CB -0.467 40.246 40.800 -0.146 0.000 0.953 76 D HN 0.361 nan 8.370 nan 0.000 0.478 77 V N 1.028 120.631 119.914 -0.520 0.000 2.358 77 V HA -0.249 3.859 4.120 -0.020 0.000 0.246 77 V C 2.171 177.922 176.094 -0.570 0.000 1.047 77 V CA 1.663 63.621 62.300 -0.571 0.000 1.035 77 V CB -0.722 31.013 31.823 -0.147 0.000 0.658 77 V HN 0.188 nan 8.190 nan 0.000 0.452 78 N N 0.829 119.059 118.700 -0.783 0.000 2.036 78 N HA -0.198 4.530 4.740 -0.020 0.000 0.195 78 N C 1.600 176.792 175.510 -0.529 0.000 1.037 78 N CA 2.123 54.564 53.050 -1.015 0.000 0.855 78 N CB -0.374 37.277 38.487 -1.393 0.000 1.033 78 N HN 0.246 nan 8.380 nan 0.000 0.423 79 V N -0.151 119.472 119.914 -0.484 0.000 2.287 79 V HA -0.224 3.884 4.120 -0.020 0.000 0.248 79 V C 2.368 178.372 176.094 -0.150 0.000 1.053 79 V CA 1.699 63.866 62.300 -0.222 0.000 1.027 79 V CB -0.659 31.034 31.823 -0.215 0.000 0.646 79 V HN 0.258 nan 8.190 nan 0.000 0.447 80 V N 0.369 120.034 119.914 -0.415 0.000 2.343 80 V HA -0.253 3.855 4.120 -0.020 0.000 0.247 80 V C 2.720 178.426 176.094 -0.647 0.000 1.051 80 V CA 2.032 63.960 62.300 -0.620 0.000 1.036 80 V CB -1.221 30.047 31.823 -0.926 0.000 0.654 80 V HN 0.563 nan 8.190 nan 0.000 0.451 81 A N -0.418 122.007 122.820 -0.659 0.000 1.972 81 A HA -0.134 4.174 4.320 -0.020 0.000 0.219 81 A C 2.384 180.014 177.584 0.076 0.000 1.169 81 A CA 1.987 53.890 52.037 -0.224 0.000 0.635 81 A CB -0.552 18.528 19.000 0.133 0.000 0.810 81 A HN 0.342 nan 8.150 nan 0.000 0.446 82 V N -0.702 119.202 119.914 -0.016 0.000 2.283 82 V HA -0.202 3.905 4.120 -0.020 0.000 0.243 82 V C 2.430 178.453 176.094 -0.118 0.000 1.039 82 V CA 1.886 64.165 62.300 -0.034 0.000 1.016 82 V CB -0.977 30.824 31.823 -0.037 0.000 0.650 82 V HN 0.636 nan 8.190 nan 0.000 0.449 83 H N -0.622 118.387 119.070 -0.101 0.000 2.319 83 H HA -0.216 4.328 4.556 -0.020 0.000 0.297 83 H C 2.377 177.667 175.328 -0.063 0.000 1.097 83 H CA 2.178 58.164 56.048 -0.104 0.000 1.285 83 H CB -0.432 29.288 29.762 -0.071 0.000 1.368 83 H HN 0.530 nan 8.280 nan 0.000 0.495 84 H N 0.695 119.767 119.070 0.004 0.000 2.352 84 H HA -0.102 4.441 4.556 -0.020 0.000 0.299 84 H C 2.112 177.450 175.328 0.017 0.000 1.097 84 H CA 1.390 57.492 56.048 0.090 0.000 1.311 84 H CB 0.116 30.026 29.762 0.247 0.000 1.377 84 H HN 0.358 nan 8.280 nan 0.000 0.504 85 A N 1.133 124.003 122.820 0.082 0.000 1.933 85 A HA -0.105 4.203 4.320 -0.020 0.000 0.218 85 A C 2.853 180.378 177.584 -0.099 0.000 1.175 85 A CA 1.197 53.276 52.037 0.070 0.000 0.628 85 A CB -0.758 18.310 19.000 0.115 0.000 0.814 85 A HN 0.414 nan 8.150 nan 0.000 0.444 86 L N -0.866 120.162 121.223 -0.324 0.000 2.005 86 L HA -0.156 4.171 4.340 -0.020 0.000 0.207 86 L C 2.549 179.041 176.870 -0.629 0.000 1.072 86 L CA 1.132 55.516 54.840 -0.760 0.000 0.744 86 L CB -0.576 40.703 42.059 -1.300 0.000 0.895 86 L HN 0.353 nan 8.230 nan 0.000 0.433 87 L N -0.374 120.690 121.223 -0.265 0.000 2.127 87 L HA -0.196 4.132 4.340 -0.020 0.000 0.211 87 L C 2.349 179.187 176.870 -0.053 0.000 1.089 87 L CA 1.832 56.734 54.840 0.104 0.000 0.757 87 L CB -0.737 41.452 42.059 0.217 0.000 0.899 87 L HN 0.466 nan 8.230 nan 0.000 0.434 88 T N -4.997 109.406 114.554 -0.251 0.000 3.145 88 T HA 0.048 4.386 4.350 -0.020 0.000 0.255 88 T C 1.661 176.126 174.700 -0.392 0.000 1.039 88 T CA 0.352 62.304 62.100 -0.247 0.000 0.928 88 T CB 0.076 68.743 68.868 -0.334 0.000 1.029 88 T HN 0.324 nan 8.240 nan 0.000 0.554 89 S N 0.534 115.925 115.700 -0.514 0.000 2.461 89 S HA 0.378 4.836 4.470 -0.020 0.000 0.228 89 S C 2.096 176.476 174.600 -0.366 0.000 1.005 89 S CA 0.718 58.426 58.200 -0.819 0.000 0.942 89 S CB -0.665 62.140 63.200 -0.659 0.000 0.776 89 S HN 1.230 nan 8.310 nan 0.000 0.514 90 G N 0.620 109.305 108.800 -0.192 0.000 2.213 90 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.226 90 G HA3 -0.194 3.754 3.960 -0.020 0.000 0.226 90 G C -0.008 174.890 174.900 -0.004 0.000 0.992 90 G CA 0.016 45.092 45.100 -0.040 0.000 0.632 90 G HN 0.506 nan 8.290 nan 0.000 0.511 91 L N 3.092 124.255 121.223 -0.100 0.000 2.461 91 L HA 0.344 4.672 4.340 -0.020 0.000 0.272 91 L C -1.090 175.830 176.870 0.084 0.000 1.197 91 L CA -1.402 53.393 54.840 -0.075 0.000 0.836 91 L CB 0.427 42.300 42.059 -0.311 0.000 1.105 91 L HN 0.085 nan 8.230 nan 0.000 0.477 92 P HA 0.088 nan 4.420 nan 0.000 0.279 92 P C -0.641 176.453 177.300 -0.343 0.000 1.239 92 P CA -0.381 62.664 63.100 -0.091 0.000 0.789 92 P CB 1.050 32.706 31.700 -0.073 0.000 0.933 93 V N 3.254 122.809 119.914 -0.599 0.000 2.617 93 V HA 0.205 4.312 4.120 -0.020 0.000 0.304 93 V C 1.103 176.714 176.094 -0.805 0.000 1.040 93 V CA 1.169 62.684 62.300 -1.309 0.000 1.149 93 V CB -0.324 31.060 31.823 -0.731 0.000 0.914 93 V HN 0.994 nan 8.190 nan 0.000 0.487 94 S N 2.859 118.054 115.700 -0.841 0.000 2.683 94 S HA 0.454 4.912 4.470 -0.020 0.000 0.269 94 S C -1.058 173.485 174.600 -0.093 0.000 1.165 94 S CA -1.170 56.855 58.200 -0.292 0.000 0.840 94 S CB 1.335 64.436 63.200 -0.164 0.000 1.169 94 S HN 0.589 nan 8.310 nan 0.000 0.490 95 E N 0.341 120.522 120.200 -0.032 0.000 2.331 95 E HA 0.557 4.894 4.350 -0.020 0.000 0.272 95 E C -0.560 176.059 176.600 0.032 0.000 1.036 95 E CA -0.622 55.789 56.400 0.017 0.000 0.864 95 E CB 1.460 31.160 29.700 0.001 0.000 1.035 95 E HN 0.671 nan 8.360 nan 0.000 0.408 96 V N -0.477 119.457 119.914 0.034 0.000 2.971 96 V HA 0.448 4.556 4.120 -0.020 0.000 0.309 96 V C -1.013 175.039 176.094 -0.070 0.000 1.130 96 V CA -1.204 61.090 62.300 -0.011 0.000 0.964 96 V CB 2.293 34.113 31.823 -0.005 0.000 1.029 96 V HN 0.441 nan 8.190 nan 0.000 0.427 97 D N 3.022 123.362 120.400 -0.100 0.000 2.163 97 D HA 0.752 5.380 4.640 -0.020 0.000 0.248 97 D C -0.206 175.959 176.300 -0.224 0.000 1.035 97 D CA 0.104 54.022 54.000 -0.136 0.000 0.872 97 D CB 2.372 43.106 40.800 -0.110 0.000 1.183 97 D HN 0.941 nan 8.370 nan 0.000 0.445 98 I N -2.280 118.130 120.570 -0.268 0.000 2.934 98 I HA 0.677 4.835 4.170 -0.020 0.000 0.306 98 I C -1.231 174.691 176.117 -0.326 0.000 1.110 98 I CA -1.046 60.042 61.300 -0.354 0.000 1.019 98 I CB 2.290 40.032 38.000 -0.432 0.000 1.227 98 I HN -0.041 nan 8.210 nan 0.000 0.434 99 V N 3.398 123.106 119.914 -0.343 0.000 2.483 99 V HA 0.465 4.573 4.120 -0.020 0.000 0.297 99 V C 0.206 176.229 176.094 -0.118 0.000 1.027 99 V CA -0.410 61.774 62.300 -0.193 0.000 0.855 99 V CB 1.111 32.846 31.823 -0.147 0.000 0.995 99 V HN 1.133 nan 8.190 nan 0.000 0.424 100 C N 2.513 121.771 119.300 -0.071 0.000 2.803 100 C HA 1.032 5.480 4.460 -0.020 0.000 0.389 100 C C 0.493 175.516 174.990 0.055 0.000 1.433 100 C CA -0.208 58.798 59.018 -0.019 0.000 1.714 100 C CB 1.617 29.345 27.740 -0.020 0.000 2.106 100 C HN 0.926 nan 8.230 nan 0.000 0.480 101 T N -1.119 113.480 114.554 0.075 0.000 2.907 101 T HA 0.652 4.990 4.350 -0.020 0.000 0.292 101 T C -0.604 174.142 174.700 0.076 0.000 1.043 101 T CA -0.623 61.525 62.100 0.080 0.000 1.003 101 T CB 1.317 70.228 68.868 0.070 0.000 1.084 101 T HN 0.764 nan 8.240 nan 0.000 0.483 102 L N 1.709 122.986 121.223 0.090 0.000 3.255 102 L HA 0.463 4.791 4.340 -0.020 0.000 0.293 102 L C -2.694 174.235 176.870 0.098 0.000 1.302 102 L CA -1.024 53.863 54.840 0.078 0.000 0.977 102 L CB 0.887 43.007 42.059 0.102 0.000 1.390 102 L HN 0.624 nan 8.230 nan 0.000 0.588 103 P HA 0.031 nan 4.420 nan 0.000 0.429 103 P C 0.022 177.409 177.300 0.145 0.000 1.254 103 P CA -0.730 62.430 63.100 0.100 0.000 1.565 103 P CB 1.492 33.246 31.700 0.090 0.000 3.619 104 L N -0.072 121.244 121.223 0.155 0.000 2.042 104 L HA -0.178 4.150 4.340 -0.020 0.000 0.210 104 L C 2.050 179.090 176.870 0.284 0.000 1.076 104 L CA 2.806 57.797 54.840 0.252 0.000 0.749 104 L CB -0.799 41.386 42.059 0.211 0.000 0.893 104 L HN 0.617 nan 8.230 nan 0.000 0.432 105 T N -4.750 109.914 114.554 0.185 0.000 3.148 105 T HA -0.006 4.332 4.350 -0.020 0.000 0.253 105 T C 1.516 176.292 174.700 0.128 0.000 1.134 105 T CA 0.333 62.524 62.100 0.152 0.000 1.051 105 T CB 0.107 69.033 68.868 0.095 0.000 0.959 105 T HN 0.202 nan 8.240 nan 0.000 0.525 106 E N 0.224 120.503 120.200 0.131 0.000 2.162 106 E HA 0.131 4.469 4.350 -0.020 0.000 0.193 106 E C 1.539 178.175 176.600 0.060 0.000 0.953 106 E CA 0.430 56.885 56.400 0.092 0.000 0.849 106 E CB -0.408 29.351 29.700 0.099 0.000 0.810 106 E HN 0.626 nan 8.360 nan 0.000 0.470 107 Y N 0.028 120.296 120.300 -0.053 0.000 2.242 107 Y HA -0.145 4.391 4.550 -0.023 0.000 0.291 107 Y C 0.184 175.868 175.900 -0.359 0.000 1.137 107 Y CA 1.164 59.128 58.100 -0.227 0.000 1.181 107 Y CB 0.259 38.522 38.460 -0.329 0.000 0.989 107 Y HN -0.094 nan 8.280 nan 0.000 0.527 108 Y N 0.982 121.397 120.300 0.190 0.000 2.393 108 Y HA 0.261 4.800 4.550 -0.019 0.000 0.341 108 Y C 0.082 176.014 175.900 0.054 0.000 0.988 108 Y CA -1.584 56.586 58.100 0.117 0.000 1.078 108 Y CB 0.767 39.323 38.460 0.159 0.000 1.203 108 Y HN 0.080 nan 8.280 nan 0.000 0.453 109 D N 0.911 121.424 120.400 0.187 0.000 2.433 109 D HA 0.109 4.737 4.640 -0.020 0.000 0.255 109 D C 1.218 177.581 176.300 0.105 0.000 1.226 109 D CA -0.664 53.398 54.000 0.103 0.000 1.015 109 D CB 0.534 41.367 40.800 0.056 0.000 1.091 109 D HN 0.555 nan 8.370 nan 0.000 0.527 110 R N -0.588 119.946 120.500 0.056 0.000 2.185 110 R HA -0.150 4.178 4.340 -0.020 0.000 0.247 110 R C 0.281 176.597 176.300 0.027 0.000 1.159 110 R CA 1.242 57.361 56.100 0.031 0.000 0.988 110 R CB -0.208 30.099 30.300 0.012 0.000 0.871 110 R HN 0.393 nan 8.270 nan 0.000 0.458 111 N N 1.026 119.749 118.700 0.039 0.000 2.276 111 N HA 0.006 4.734 4.740 -0.020 0.000 0.212 111 N C -0.590 174.943 175.510 0.038 0.000 1.127 111 N CA 0.100 53.168 53.050 0.030 0.000 0.834 111 N CB 0.473 38.977 38.487 0.029 0.000 1.014 111 N HN 0.185 nan 8.380 nan 0.000 0.491 112 N N 0.970 119.706 118.700 0.059 0.000 2.747 112 N HA -0.160 4.568 4.740 -0.020 0.000 0.249 112 N C -0.833 174.779 175.510 0.170 0.000 1.107 112 N CA 0.802 53.868 53.050 0.027 0.000 0.707 112 N CB -1.036 37.381 38.487 -0.117 0.000 1.054 112 N HN 0.392 nan 8.380 nan 0.000 0.555 113 Q N 0.234 120.170 119.800 0.227 0.000 2.271 113 Q HA 0.408 4.735 4.340 -0.020 0.000 0.258 113 Q C -2.172 173.974 176.000 0.244 0.000 0.936 113 Q CA -1.589 54.342 55.803 0.213 0.000 0.909 113 Q CB 1.270 30.068 28.738 0.099 0.000 1.253 113 Q HN 0.121 nan 8.270 nan 0.000 0.440 114 P HA -0.085 nan 4.420 nan 0.000 0.265 114 P C 0.012 177.194 177.300 -0.196 0.000 1.193 114 P CA 0.146 63.142 63.100 -0.173 0.000 0.765 114 P CB 0.779 32.340 31.700 -0.231 0.000 0.823 115 N N 1.742 120.262 118.700 -0.300 0.000 2.443 115 N HA 0.272 5.000 4.740 -0.020 0.000 0.294 115 N C 0.677 176.051 175.510 -0.227 0.000 1.289 115 N CA 0.003 52.939 53.050 -0.190 0.000 0.966 115 N CB 0.659 39.064 38.487 -0.137 0.000 1.122 115 N HN 0.223 nan 8.380 nan 0.000 0.569 116 T N -0.320 114.200 114.554 -0.058 0.000 3.254 116 T HA 0.146 4.484 4.350 -0.020 0.000 0.267 116 T C 1.234 175.909 174.700 -0.041 0.000 0.946 116 T CA -0.106 61.965 62.100 -0.047 0.000 0.991 116 T CB 0.259 69.102 68.868 -0.042 0.000 1.205 116 T HN 0.421 nan 8.240 nan 0.000 0.494 117 E N 2.225 122.395 120.200 -0.050 0.000 2.058 117 E HA -0.136 4.201 4.350 -0.020 0.000 0.194 117 E C 1.879 178.429 176.600 -0.084 0.000 0.997 117 E CA 1.203 57.562 56.400 -0.068 0.000 0.801 117 E CB -0.086 29.566 29.700 -0.079 0.000 0.746 117 E HN 0.241 nan 8.360 nan 0.000 0.450 118 N N 0.726 119.388 118.700 -0.065 0.000 2.120 118 N HA -0.110 4.618 4.740 -0.020 0.000 0.188 118 N C 1.902 177.461 175.510 0.083 0.000 1.024 118 N CA 0.906 53.938 53.050 -0.031 0.000 0.852 118 N CB -0.168 38.364 38.487 0.075 0.000 1.003 118 N HN 0.189 nan 8.380 nan 0.000 0.424 119 I N 1.297 121.895 120.570 0.047 0.000 2.179 119 I HA -0.198 3.959 4.170 -0.020 0.000 0.242 119 I C 1.888 178.037 176.117 0.053 0.000 1.088 119 I CA 1.093 62.428 61.300 0.058 0.000 1.357 119 I CB -0.149 37.858 38.000 0.012 0.000 1.051 119 I HN 0.028 nan 8.210 nan 0.000 0.409 120 E N 0.534 120.743 120.200 0.015 0.000 2.152 120 E HA -0.184 4.154 4.350 -0.020 0.000 0.192 120 E C 2.128 178.732 176.600 0.006 0.000 0.983 120 E CA 0.719 57.123 56.400 0.008 0.000 0.818 120 E CB -0.349 29.342 29.700 -0.014 0.000 0.758 120 E HN 0.438 nan 8.360 nan 0.000 0.467 121 R N 0.871 121.361 120.500 -0.018 0.000 2.092 121 R HA -0.100 4.228 4.340 -0.020 0.000 0.231 121 R C 2.156 178.508 176.300 0.086 0.000 1.119 121 R CA 0.972 57.041 56.100 -0.051 0.000 0.970 121 R CB 0.172 30.312 30.300 -0.267 0.000 0.864 121 R HN -0.137 nan 8.270 nan 0.000 0.440 122 K N 1.250 121.768 120.400 0.198 0.000 2.002 122 K HA -0.130 4.178 4.320 -0.020 0.000 0.209 122 K C 1.885 178.539 176.600 0.090 0.000 1.048 122 K CA 1.647 58.038 56.287 0.174 0.000 0.930 122 K CB -0.132 32.475 32.500 0.178 0.000 0.714 122 K HN 0.189 nan 8.250 nan 0.000 0.438 123 K N 0.105 120.581 120.400 0.125 0.000 2.009 123 K HA -0.124 4.183 4.320 -0.020 0.000 0.210 123 K C 2.137 178.801 176.600 0.108 0.000 1.049 123 K CA 1.489 57.869 56.287 0.155 0.000 0.929 123 K CB -0.262 32.294 32.500 0.093 0.000 0.714 123 K HN 0.150 nan 8.250 nan 0.000 0.440 124 A N 1.805 124.646 122.820 0.036 0.000 2.032 124 A HA -0.261 4.047 4.320 -0.020 0.000 0.221 124 A C 1.910 179.465 177.584 -0.049 0.000 1.165 124 A CA 1.994 54.032 52.037 0.001 0.000 0.645 124 A CB -0.705 18.284 19.000 -0.019 0.000 0.807 124 A HN 0.317 nan 8.150 nan 0.000 0.453 125 N N -0.620 117.995 118.700 -0.142 0.000 2.104 125 N HA -0.122 4.606 4.740 -0.020 0.000 0.190 125 N C 0.990 176.272 175.510 -0.380 0.000 1.024 125 N CA 1.573 54.428 53.050 -0.324 0.000 0.853 125 N CB -0.494 37.674 38.487 -0.532 0.000 1.008 125 N HN 0.485 nan 8.380 nan 0.000 0.424 126 F N -0.681 119.238 119.950 -0.051 0.000 2.816 126 F HA 0.168 4.682 4.527 -0.021 0.000 0.302 126 F C 1.731 177.531 175.800 0.000 0.000 1.178 126 F CA -0.053 57.922 58.000 -0.042 0.000 1.421 126 F CB 0.180 39.134 39.000 -0.076 0.000 1.114 126 F HN -0.106 nan 8.300 nan 0.000 0.573 127 R N 1.026 121.583 120.500 0.093 0.000 2.297 127 R HA 0.085 4.413 4.340 -0.020 0.000 0.197 127 R C 0.177 176.508 176.300 0.052 0.000 0.943 127 R CA 0.185 56.329 56.100 0.073 0.000 1.038 127 R CB -0.257 30.065 30.300 0.038 0.000 0.957 127 R HN 0.064 nan 8.270 nan 0.000 0.484 128 K N 1.423 121.842 120.400 0.031 0.000 2.368 128 K HA 0.080 4.388 4.320 -0.020 0.000 0.282 128 K C -0.369 176.262 176.600 0.051 0.000 1.035 128 K CA 0.131 56.428 56.287 0.017 0.000 0.973 128 K CB 0.806 33.287 32.500 -0.033 0.000 0.957 128 K HN -0.059 nan 8.250 nan 0.000 0.474 129 K N 3.011 123.435 120.400 0.040 0.000 2.322 129 K HA 0.247 4.554 4.320 -0.020 0.000 0.283 129 K C -0.134 176.481 176.600 0.024 0.000 1.042 129 K CA -0.075 56.236 56.287 0.039 0.000 0.958 129 K CB 0.658 33.182 32.500 0.040 0.000 0.984 129 K HN 0.488 nan 8.250 nan 0.000 0.473 130 I N 1.574 122.130 120.570 -0.024 0.000 2.785 130 I HA 0.356 4.514 4.170 -0.020 0.000 0.302 130 I C -0.834 175.295 176.117 0.020 0.000 1.069 130 I CA -0.373 60.907 61.300 -0.035 0.000 1.045 130 I CB 2.224 40.065 38.000 -0.265 0.000 1.236 130 I HN 0.791 nan 8.210 nan 0.000 0.429 131 T N 4.405 119.041 114.554 0.137 0.000 2.909 131 T HA 0.579 4.917 4.350 -0.020 0.000 0.299 131 T C -1.210 173.609 174.700 0.198 0.000 1.073 131 T CA -0.708 61.476 62.100 0.141 0.000 0.999 131 T CB 1.771 70.719 68.868 0.133 0.000 1.098 131 T HN 0.451 nan 8.240 nan 0.000 0.477 132 L N 2.313 123.599 121.223 0.104 0.000 2.322 132 L HA 0.639 4.967 4.340 -0.020 0.000 0.281 132 L C -0.714 176.080 176.870 -0.126 0.000 1.014 132 L CA -0.579 54.244 54.840 -0.027 0.000 0.815 132 L CB 1.285 43.355 42.059 0.018 0.000 1.247 132 L HN 0.702 nan 8.230 nan 0.000 0.421 133 N N 3.608 122.139 118.700 -0.282 0.000 2.468 133 N HA 0.390 5.118 4.740 -0.020 0.000 0.265 133 N C 0.795 176.141 175.510 -0.272 0.000 1.199 133 N CA 1.021 53.865 53.050 -0.344 0.000 0.928 133 N CB 0.750 38.851 38.487 -0.643 0.000 1.059 133 N HN 0.900 nan 8.380 nan 0.000 0.467 134 G N 0.809 109.493 108.800 -0.193 0.000 2.295 134 G HA2 0.024 3.972 3.960 -0.020 0.000 0.287 134 G HA3 0.024 3.972 3.960 -0.020 0.000 0.287 134 G C 0.313 175.136 174.900 -0.129 0.000 1.055 134 G CA 0.275 45.282 45.100 -0.156 0.000 0.922 134 G HN 0.981 nan 8.290 nan 0.000 0.503 135 G N -1.511 107.233 108.800 -0.094 0.000 2.368 135 G HA2 0.509 4.457 3.960 -0.020 0.000 0.293 135 G HA3 0.509 4.457 3.960 -0.020 0.000 0.293 135 G C -1.827 173.060 174.900 -0.022 0.000 1.467 135 G CA -0.136 44.929 45.100 -0.058 0.000 0.804 135 G HN 0.247 nan 8.290 nan 0.000 0.535 136 D N -0.200 120.195 120.400 -0.007 0.000 2.198 136 D HA 0.700 5.328 4.640 -0.020 0.000 0.247 136 D C -0.070 176.263 176.300 0.055 0.000 1.010 136 D CA 0.106 54.107 54.000 0.002 0.000 0.880 136 D CB 2.106 42.880 40.800 -0.043 0.000 1.209 136 D HN 0.304 nan 8.370 nan 0.000 0.451 137 T N 1.229 115.834 114.554 0.085 0.000 2.945 137 T HA 0.385 4.723 4.350 -0.020 0.000 0.286 137 T C 0.300 175.123 174.700 0.205 0.000 1.025 137 T CA -0.546 61.680 62.100 0.209 0.000 1.039 137 T CB 0.620 69.565 68.868 0.130 0.000 1.068 137 T HN 0.094 nan 8.240 nan 0.000 0.497 138 F N 1.372 121.423 119.950 0.168 0.000 2.485 138 F HA 0.317 4.832 4.527 -0.020 0.000 0.327 138 F C 1.483 177.378 175.800 0.159 0.000 1.203 138 F CA -0.262 57.807 58.000 0.114 0.000 1.295 138 F CB 0.292 39.325 39.000 0.055 0.000 1.191 138 F HN 0.344 nan 8.300 nan 0.000 0.588 139 T N 3.411 118.115 114.554 0.250 0.000 2.842 139 T HA 0.438 4.776 4.350 -0.020 0.000 0.308 139 T C 0.009 174.783 174.700 0.124 0.000 1.041 139 T CA -0.437 61.766 62.100 0.172 0.000 0.964 139 T CB 0.056 68.973 68.868 0.081 0.000 0.972 139 T HN 0.254 nan 8.240 nan 0.000 0.460 140 I N 4.965 125.607 120.570 0.120 0.000 2.406 140 I HA 0.124 4.282 4.170 -0.020 0.000 0.293 140 I C 1.142 177.268 176.117 0.015 0.000 1.101 140 I CA -0.349 60.956 61.300 0.008 0.000 1.334 140 I CB 0.400 38.376 38.000 -0.041 0.000 1.421 140 I HN 0.416 nan 8.210 nan 0.000 0.513 141 K N 4.053 124.445 120.400 -0.013 0.000 3.215 141 K HA 0.133 4.441 4.320 -0.020 0.000 0.171 141 K C 0.058 176.643 176.600 -0.025 0.000 1.127 141 K CA -0.051 56.231 56.287 -0.008 0.000 1.421 141 K CB -0.347 32.147 32.500 -0.010 0.000 1.962 141 K HN 0.425 nan 8.250 nan 0.000 0.478 142 D N 0.731 121.107 120.400 -0.040 0.000 2.414 142 D HA 0.128 4.756 4.640 -0.020 0.000 0.242 142 D C -1.175 175.076 176.300 -0.081 0.000 1.129 142 D CA 0.163 54.136 54.000 -0.045 0.000 0.885 142 D CB 0.640 41.413 40.800 -0.044 0.000 1.198 142 D HN -0.114 nan 8.370 nan 0.000 0.437 143 V N 5.003 124.883 119.914 -0.057 0.000 2.447 143 V HA 0.293 4.401 4.120 -0.020 0.000 0.292 143 V C -0.124 175.950 176.094 -0.034 0.000 1.021 143 V CA -0.925 61.329 62.300 -0.076 0.000 0.850 143 V CB 1.578 33.392 31.823 -0.016 0.000 1.005 143 V HN 0.468 nan 8.190 nan 0.000 0.426 144 K N 3.118 123.515 120.400 -0.004 0.000 2.118 144 K HA 0.789 5.097 4.320 -0.020 0.000 0.254 144 K C -0.780 175.857 176.600 0.061 0.000 0.961 144 K CA -0.629 55.679 56.287 0.035 0.000 0.876 144 K CB 2.720 35.248 32.500 0.047 0.000 1.077 144 K HN 0.384 nan 8.250 nan 0.000 0.440 145 V N 2.800 122.773 119.914 0.099 0.000 2.604 145 V HA 0.504 4.612 4.120 -0.020 0.000 0.305 145 V C -0.210 175.988 176.094 0.173 0.000 1.043 145 V CA -0.796 61.591 62.300 0.145 0.000 0.888 145 V CB 1.790 33.723 31.823 0.182 0.000 0.995 145 V HN 0.665 nan 8.190 nan 0.000 0.429 146 M N 5.753 125.386 119.600 0.056 0.000 2.591 146 M HA 0.531 4.999 4.480 -0.020 0.000 0.306 146 M C -2.740 173.289 176.300 -0.451 0.000 1.190 146 M CA -1.765 53.428 55.300 -0.179 0.000 0.889 146 M CB 3.156 35.695 32.600 -0.102 0.000 1.728 146 M HN 0.396 nan 8.290 nan 0.000 0.458 147 P HA 0.125 nan 4.420 nan 0.000 0.274 147 P C -0.560 176.586 177.300 -0.255 0.000 1.246 147 P CA 0.051 62.676 63.100 -0.792 0.000 0.795 147 P CB 1.099 32.326 31.700 -0.787 0.000 1.006 148 E N 0.180 120.326 120.200 -0.091 0.000 2.014 148 E HA -0.112 4.225 4.350 -0.020 0.000 0.190 148 E C 2.134 178.722 176.600 -0.019 0.000 0.980 148 E CA 1.162 57.544 56.400 -0.030 0.000 0.807 148 E CB -0.547 29.160 29.700 0.012 0.000 0.770 148 E HN 0.434 nan 8.360 nan 0.000 0.451 149 S N 0.787 116.491 115.700 0.007 0.000 2.353 149 S HA -0.176 4.282 4.470 -0.020 0.000 0.222 149 S C 2.103 176.695 174.600 -0.013 0.000 1.035 149 S CA 1.151 59.350 58.200 -0.001 0.000 1.025 149 S CB -0.416 62.792 63.200 0.013 0.000 0.902 149 S HN 0.187 nan 8.310 nan 0.000 0.440 150 I N 2.300 122.867 120.570 -0.006 0.000 2.113 150 I HA -0.184 3.974 4.170 -0.020 0.000 0.242 150 I C -0.720 175.391 176.117 -0.011 0.000 1.064 150 I CA 1.566 62.862 61.300 -0.007 0.000 1.320 150 I CB -1.884 36.117 38.000 0.000 0.000 1.028 150 I HN 0.312 nan 8.210 nan 0.000 0.406 151 P HA -0.204 nan 4.420 nan 0.000 0.216 151 P C 1.434 178.737 177.300 0.004 0.000 1.150 151 P CA 1.969 65.045 63.100 -0.040 0.000 0.843 151 P CB -0.046 31.616 31.700 -0.063 0.000 0.787 152 A N -0.659 122.155 122.820 -0.010 0.000 2.014 152 A HA 0.036 4.344 4.320 -0.020 0.000 0.218 152 A C 2.255 179.813 177.584 -0.043 0.000 1.163 152 A CA 1.753 53.778 52.037 -0.019 0.000 0.652 152 A CB -1.443 17.541 19.000 -0.026 0.000 0.808 152 A HN 0.313 nan 8.150 nan 0.000 0.449 153 G N -2.854 105.923 108.800 -0.039 0.000 3.088 153 G HA2 0.093 4.041 3.960 -0.020 0.000 0.217 153 G HA3 0.093 4.041 3.960 -0.020 0.000 0.217 153 G C 1.159 176.018 174.900 -0.068 0.000 1.159 153 G CA 0.566 45.611 45.100 -0.092 0.000 0.760 153 G HN 0.427 nan 8.290 nan 0.000 0.550 154 Y N 2.615 122.838 120.300 -0.129 0.000 2.097 154 Y HA -0.268 4.269 4.550 -0.021 0.000 0.282 154 Y C 2.720 178.537 175.900 -0.137 0.000 1.152 154 Y CA 2.234 60.263 58.100 -0.119 0.000 1.136 154 Y CB -0.200 38.203 38.460 -0.096 0.000 0.975 154 Y HN 0.509 nan 8.280 nan 0.000 0.498 155 E N -1.255 118.801 120.200 -0.241 0.000 2.333 155 E HA -0.128 4.210 4.350 -0.020 0.000 0.198 155 E C 1.822 178.208 176.600 -0.356 0.000 1.007 155 E CA 1.478 57.672 56.400 -0.343 0.000 0.845 155 E CB -0.571 29.020 29.700 -0.180 0.000 0.766 155 E HN 0.342 nan 8.360 nan 0.000 0.507 156 V N 1.003 120.693 119.914 -0.373 0.000 2.446 156 V HA -0.120 3.988 4.120 -0.020 0.000 0.244 156 V C 2.310 178.171 176.094 -0.389 0.000 1.039 156 V CA 1.007 63.030 62.300 -0.461 0.000 1.045 156 V CB -0.278 31.107 31.823 -0.731 0.000 0.681 156 V HN 0.297 nan 8.190 nan 0.000 0.459 157 L N -0.336 120.687 121.223 -0.334 0.000 2.127 157 L HA -0.261 4.067 4.340 -0.020 0.000 0.211 157 L C 2.645 179.350 176.870 -0.275 0.000 1.089 157 L CA 1.604 56.293 54.840 -0.253 0.000 0.757 157 L CB -0.564 41.417 42.059 -0.131 0.000 0.899 157 L HN 0.397 nan 8.230 nan 0.000 0.434 158 Q N -0.141 119.411 119.800 -0.413 0.000 2.135 158 Q HA -0.256 4.072 4.340 -0.020 0.000 0.204 158 Q C 1.954 177.818 176.000 -0.227 0.000 0.981 158 Q CA 1.726 57.310 55.803 -0.365 0.000 0.856 158 Q CB -0.079 28.372 28.738 -0.477 0.000 0.902 158 Q HN 0.572 nan 8.270 nan 0.000 0.425 159 E N -0.231 119.833 120.200 -0.227 0.000 2.358 159 E HA -0.045 4.293 4.350 -0.020 0.000 0.195 159 E C -0.314 176.199 176.600 -0.145 0.000 1.010 159 E CA -0.136 56.168 56.400 -0.160 0.000 0.856 159 E CB 0.283 29.894 29.700 -0.148 0.000 0.795 159 E HN 0.081 nan 8.360 nan 0.000 0.504 160 L N 1.458 122.567 121.223 -0.189 0.000 2.417 160 L HA 0.102 4.430 4.340 -0.020 0.000 0.268 160 L C 0.101 176.920 176.870 -0.084 0.000 1.158 160 L CA 0.219 54.955 54.840 -0.172 0.000 0.819 160 L CB 0.736 42.654 42.059 -0.234 0.000 1.112 160 L HN -0.122 nan 8.230 nan 0.000 0.458 161 D N 0.435 120.813 120.400 -0.037 0.000 2.345 161 D HA 0.054 4.682 4.640 -0.020 0.000 0.247 161 D C 0.955 177.255 176.300 0.000 0.000 1.108 161 D CA -0.174 53.821 54.000 -0.008 0.000 0.894 161 D CB 0.963 41.773 40.800 0.018 0.000 1.203 161 D HN 0.562 nan 8.370 nan 0.000 0.430 162 E N 2.860 123.062 120.200 0.003 0.000 2.284 162 E HA -0.219 4.119 4.350 -0.020 0.000 0.200 162 E C 1.647 178.261 176.600 0.024 0.000 1.008 162 E CA 0.917 57.324 56.400 0.011 0.000 0.829 162 E CB -0.165 29.543 29.700 0.012 0.000 0.744 162 E HN 0.617 nan 8.360 nan 0.000 0.491 163 L N 0.719 121.960 121.223 0.031 0.000 2.307 163 L HA 0.047 4.375 4.340 -0.020 0.000 0.211 163 L C 0.649 177.556 176.870 0.062 0.000 1.099 163 L CA 0.127 54.991 54.840 0.041 0.000 0.816 163 L CB -0.023 42.058 42.059 0.036 0.000 0.952 163 L HN -0.089 nan 8.230 nan 0.000 0.455 164 D N 0.398 120.843 120.400 0.074 0.000 2.358 164 D HA 0.298 4.926 4.640 -0.020 0.000 0.244 164 D C 0.088 176.459 176.300 0.118 0.000 1.163 164 D CA 0.223 54.299 54.000 0.127 0.000 0.945 164 D CB 1.360 42.265 40.800 0.175 0.000 1.152 164 D HN 0.014 nan 8.370 nan 0.000 0.451 165 S N 0.053 115.863 115.700 0.183 0.000 2.546 165 S HA 0.498 4.956 4.470 -0.020 0.000 0.272 165 S C -1.084 173.643 174.600 0.213 0.000 1.140 165 S CA -1.028 57.267 58.200 0.160 0.000 0.920 165 S CB 1.329 64.628 63.200 0.166 0.000 1.083 165 S HN 0.274 nan 8.310 nan 0.000 0.476 166 L N 3.169 124.464 121.223 0.119 0.000 2.292 166 L HA 0.570 4.898 4.340 -0.020 0.000 0.284 166 L C -0.675 176.227 176.870 0.053 0.000 1.065 166 L CA -0.798 54.106 54.840 0.107 0.000 0.806 166 L CB 1.105 43.161 42.059 -0.004 0.000 1.175 166 L HN 0.846 nan 8.230 nan 0.000 0.431 167 L N 7.347 128.567 121.223 -0.005 0.000 2.262 167 L HA 0.449 4.777 4.340 -0.020 0.000 0.288 167 L C -0.684 176.076 176.870 -0.184 0.000 1.035 167 L CA -0.192 54.530 54.840 -0.197 0.000 0.820 167 L CB 0.760 42.498 42.059 -0.535 0.000 1.204 167 L HN 0.610 nan 8.230 nan 0.000 0.424 168 I N 6.458 126.926 120.570 -0.171 0.000 2.321 168 I HA 0.354 4.512 4.170 -0.020 0.000 0.291 168 I C -0.091 175.922 176.117 -0.174 0.000 0.998 168 I CA -0.369 60.848 61.300 -0.138 0.000 1.227 168 I CB 1.511 39.459 38.000 -0.086 0.000 1.368 168 I HN 0.438 nan 8.210 nan 0.000 0.466 169 I N 5.305 125.780 120.570 -0.157 0.000 2.354 169 I HA 0.230 4.388 4.170 -0.020 0.000 0.286 169 I C -0.708 175.354 176.117 -0.092 0.000 1.007 169 I CA -0.369 60.843 61.300 -0.146 0.000 1.167 169 I CB 1.426 39.337 38.000 -0.148 0.000 1.320 169 I HN 0.503 nan 8.210 nan 0.000 0.458 170 D N 7.193 127.551 120.400 -0.071 0.000 2.392 170 D HA 0.322 4.950 4.640 -0.020 0.000 0.228 170 D C -1.153 175.123 176.300 -0.040 0.000 1.074 170 D CA -0.437 53.534 54.000 -0.048 0.000 0.838 170 D CB 1.393 42.174 40.800 -0.031 0.000 1.067 170 D HN 0.240 nan 8.370 nan 0.000 0.511 171 L N 4.877 126.074 121.223 -0.043 0.000 2.272 171 L HA 0.704 5.032 4.340 -0.020 0.000 0.284 171 L C 0.373 177.216 176.870 -0.045 0.000 1.045 171 L CA -0.154 54.662 54.840 -0.040 0.000 0.842 171 L CB 0.794 42.829 42.059 -0.041 0.000 1.224 171 L HN 0.444 nan 8.230 nan 0.000 0.430 172 G N 2.450 111.225 108.800 -0.041 0.000 2.583 172 G HA2 0.423 4.370 3.960 -0.020 0.000 0.280 172 G HA3 0.423 4.370 3.960 -0.020 0.000 0.280 172 G C 0.724 175.586 174.900 -0.063 0.000 1.376 172 G CA -0.172 44.896 45.100 -0.054 0.000 1.043 172 G HN 0.721 nan 8.290 nan 0.000 0.538 173 G N -1.446 107.305 108.800 -0.081 0.000 2.408 173 G HA2 0.046 3.994 3.960 -0.020 0.000 0.217 173 G HA3 0.046 3.994 3.960 -0.020 0.000 0.217 173 G C 1.344 176.199 174.900 -0.075 0.000 1.150 173 G CA 2.160 47.205 45.100 -0.093 0.000 0.776 173 G HN 1.181 nan 8.290 nan 0.000 0.542 174 T N -2.863 111.654 114.554 -0.062 0.000 3.144 174 T HA 0.361 4.699 4.350 -0.020 0.000 0.290 174 T C 0.437 175.125 174.700 -0.019 0.000 0.966 174 T CA 0.683 62.756 62.100 -0.044 0.000 0.907 174 T CB 0.506 69.344 68.868 -0.050 0.000 1.152 174 T HN 0.504 nan 8.240 nan 0.000 0.532 175 T N 0.135 114.680 114.554 -0.015 0.000 2.864 175 T HA 0.740 5.078 4.350 -0.020 0.000 0.299 175 T C -1.768 172.936 174.700 0.007 0.000 1.166 175 T CA -0.939 61.166 62.100 0.008 0.000 1.007 175 T CB 2.101 70.982 68.868 0.022 0.000 1.219 175 T HN 0.251 nan 8.240 nan 0.000 0.506 176 L N 1.475 122.714 121.223 0.027 0.000 2.406 176 L HA 0.727 5.055 4.340 -0.020 0.000 0.270 176 L C -1.891 175.011 176.870 0.053 0.000 0.982 176 L CA -0.251 54.599 54.840 0.017 0.000 0.843 176 L CB 1.471 43.530 42.059 -0.000 0.000 1.225 176 L HN 0.715 nan 8.230 nan 0.000 0.412 177 D N 5.914 126.338 120.400 0.040 0.000 2.375 177 D HA 0.596 5.224 4.640 -0.020 0.000 0.247 177 D C -0.573 175.743 176.300 0.026 0.000 1.061 177 D CA 0.213 54.260 54.000 0.078 0.000 0.834 177 D CB 2.407 43.253 40.800 0.077 0.000 1.247 177 D HN 0.451 nan 8.370 nan 0.000 0.489 178 I N 1.136 121.739 120.570 0.055 0.000 2.509 178 I HA 0.416 4.574 4.170 -0.020 0.000 0.293 178 I C -0.048 176.059 176.117 -0.017 0.000 1.020 178 I CA -0.674 60.551 61.300 -0.125 0.000 1.088 178 I CB 1.913 39.665 38.000 -0.414 0.000 1.267 178 I HN 0.304 nan 8.210 nan 0.000 0.430 179 S N 4.491 120.130 115.700 -0.102 0.000 2.595 179 S HA 0.566 5.024 4.470 -0.020 0.000 0.281 179 S C -1.096 173.509 174.600 0.008 0.000 1.117 179 S CA -0.816 57.422 58.200 0.064 0.000 0.873 179 S CB 2.347 65.579 63.200 0.053 0.000 1.108 179 S HN 0.672 nan 8.310 nan 0.000 0.477 180 Q N 1.615 121.516 119.800 0.169 0.000 2.309 180 Q HA 0.630 4.957 4.340 -0.020 0.000 0.270 180 Q C -1.888 174.177 176.000 0.107 0.000 1.023 180 Q CA -0.670 55.227 55.803 0.157 0.000 0.758 180 Q CB 1.598 30.545 28.738 0.348 0.000 1.247 180 Q HN 0.703 nan 8.270 nan 0.000 0.455 181 V N 4.546 124.499 119.914 0.065 0.000 2.495 181 V HA 0.422 4.530 4.120 -0.020 0.000 0.298 181 V C 0.053 176.175 176.094 0.047 0.000 1.031 181 V CA -0.965 61.358 62.300 0.039 0.000 0.871 181 V CB 1.677 33.510 31.823 0.016 0.000 0.988 181 V HN 0.869 nan 8.190 nan 0.000 0.432 182 M N 2.775 122.400 119.600 0.042 0.000 2.243 182 M HA 0.267 4.735 4.480 -0.020 0.000 0.341 182 M C 1.043 177.355 176.300 0.019 0.000 1.130 182 M CA 0.051 55.376 55.300 0.040 0.000 1.162 182 M CB 0.224 32.846 32.600 0.037 0.000 1.497 182 M HN 0.836 nan 8.290 nan 0.000 0.456 183 G N 2.225 111.029 108.800 0.007 0.000 2.368 183 G HA2 -0.003 3.945 3.960 -0.020 0.000 0.233 183 G HA3 -0.003 3.945 3.960 -0.020 0.000 0.233 183 G C 0.265 175.153 174.900 -0.020 0.000 1.267 183 G CA -0.291 44.791 45.100 -0.030 0.000 0.873 183 G HN 0.854 nan 8.290 nan 0.000 0.539 184 K N 0.373 120.745 120.400 -0.046 0.000 3.117 184 K HA -0.178 4.129 4.320 -0.020 0.000 0.269 184 K C 0.920 177.549 176.600 0.049 0.000 1.098 184 K CA 0.476 56.752 56.287 -0.019 0.000 0.785 184 K CB -1.337 31.153 32.500 -0.017 0.000 1.242 184 K HN 0.619 nan 8.250 nan 0.000 0.491 185 L N 0.048 121.312 121.223 0.068 0.000 4.061 185 L HA -0.301 4.027 4.340 -0.020 0.000 0.466 185 L C 0.862 177.770 176.870 0.064 0.000 1.140 185 L CA 1.084 55.979 54.840 0.092 0.000 0.764 185 L CB -0.908 41.252 42.059 0.168 0.000 1.688 185 L HN 0.547 nan 8.230 nan 0.000 0.855 186 S N -1.444 114.281 115.700 0.043 0.000 2.671 186 S HA 0.504 4.962 4.470 -0.020 0.000 0.220 186 S C 0.739 175.357 174.600 0.031 0.000 0.951 186 S CA 0.189 58.410 58.200 0.036 0.000 0.932 186 S CB 0.866 64.083 63.200 0.028 0.000 0.777 186 S HN 0.932 nan 8.310 nan 0.000 0.508 187 G N 0.570 109.387 108.800 0.028 0.000 2.352 187 G HA2 0.309 4.257 3.960 -0.020 0.000 0.303 187 G HA3 0.309 4.257 3.960 -0.020 0.000 0.303 187 G C -1.469 173.430 174.900 -0.001 0.000 1.593 187 G CA -1.188 43.921 45.100 0.015 0.000 0.963 187 G HN 0.257 nan 8.290 nan 0.000 0.685 188 I N 2.107 122.657 120.570 -0.035 0.000 2.307 188 I HA 0.264 4.422 4.170 -0.020 0.000 0.289 188 I C 1.466 177.572 176.117 -0.020 0.000 1.021 188 I CA -0.405 60.859 61.300 -0.060 0.000 1.224 188 I CB 1.692 39.574 38.000 -0.197 0.000 1.376 188 I HN 0.559 nan 8.210 nan 0.000 0.470 189 S N 5.506 121.225 115.700 0.031 0.000 2.371 189 S HA 0.012 4.470 4.470 -0.020 0.000 0.224 189 S C 0.629 175.261 174.600 0.053 0.000 1.029 189 S CA 1.204 59.438 58.200 0.056 0.000 0.978 189 S CB 0.184 63.446 63.200 0.104 0.000 0.833 189 S HN 0.680 nan 8.310 nan 0.000 0.466 190 K N -0.464 119.996 120.400 0.100 0.000 2.598 190 K HA 0.453 4.761 4.320 -0.020 0.000 0.271 190 K C -2.197 174.535 176.600 0.220 0.000 0.947 190 K CA -0.545 55.801 56.287 0.099 0.000 0.854 190 K CB 1.092 33.591 32.500 -0.001 0.000 1.401 190 K HN 0.187 nan 8.250 nan 0.000 0.415 191 I N 3.117 123.786 120.570 0.164 0.000 2.533 191 I HA 0.321 4.478 4.170 -0.020 0.000 0.290 191 I C -1.503 174.773 176.117 0.264 0.000 1.056 191 I CA -0.832 60.601 61.300 0.222 0.000 1.057 191 I CB 1.974 40.036 38.000 0.105 0.000 1.240 191 I HN 0.587 nan 8.210 nan 0.000 0.423 192 Y N 4.967 125.449 120.300 0.303 0.000 2.363 192 Y HA 0.627 5.167 4.550 -0.016 0.000 0.325 192 Y C 0.204 176.200 175.900 0.159 0.000 0.984 192 Y CA -0.680 57.568 58.100 0.246 0.000 1.248 192 Y CB 1.683 40.397 38.460 0.424 0.000 1.116 192 Y HN 0.576 nan 8.280 nan 0.000 0.470 193 G N 3.837 112.734 108.800 0.162 0.000 2.335 193 G HA2 0.342 4.290 3.960 -0.020 0.000 0.316 193 G HA3 0.342 4.290 3.960 -0.020 0.000 0.316 193 G C -1.587 173.426 174.900 0.188 0.000 1.129 193 G CA -0.363 44.838 45.100 0.168 0.000 0.899 193 G HN 0.559 nan 8.290 nan 0.000 0.448 194 D N 1.129 121.658 120.400 0.215 0.000 2.421 194 D HA 0.212 4.840 4.640 -0.020 0.000 0.254 194 D C 1.016 177.379 176.300 0.104 0.000 1.238 194 D CA -0.619 53.496 54.000 0.192 0.000 0.919 194 D CB 1.334 42.281 40.800 0.244 0.000 1.152 194 D HN 0.249 nan 8.370 nan 0.000 0.552 195 S N 1.213 116.959 115.700 0.076 0.000 2.634 195 S HA -0.012 4.446 4.470 -0.020 0.000 0.221 195 S C 1.446 176.068 174.600 0.036 0.000 0.952 195 S CA 0.250 58.480 58.200 0.049 0.000 0.930 195 S CB -0.173 63.053 63.200 0.043 0.000 0.780 195 S HN 0.289 nan 8.310 nan 0.000 0.498 196 S N 1.640 117.367 115.700 0.044 0.000 2.496 196 S HA 0.307 4.765 4.470 -0.020 0.000 0.224 196 S C 0.573 175.183 174.600 0.016 0.000 0.996 196 S CA -0.169 58.050 58.200 0.031 0.000 0.927 196 S CB -0.759 62.464 63.200 0.040 0.000 0.774 196 S HN 0.834 nan 8.310 nan 0.000 0.524 197 L N -3.585 117.646 121.223 0.014 0.000 2.518 197 L HA 0.944 5.272 4.340 -0.020 0.000 0.257 197 L C -0.441 176.423 176.870 -0.010 0.000 0.980 197 L CA -0.850 53.989 54.840 -0.002 0.000 0.837 197 L CB 1.409 43.465 42.059 -0.004 0.000 1.410 197 L HN 0.131 nan 8.230 nan 0.000 0.410 198 G N 0.577 109.363 108.800 -0.022 0.000 2.634 198 G HA2 0.423 4.371 3.960 -0.020 0.000 0.309 198 G HA3 0.423 4.371 3.960 -0.020 0.000 0.309 198 G C 0.018 174.894 174.900 -0.041 0.000 1.299 198 G CA 0.041 45.122 45.100 -0.033 0.000 0.798 198 G HN 0.436 nan 8.290 nan 0.000 0.490 199 V N 1.377 121.260 119.914 -0.051 0.000 2.626 199 V HA -0.136 3.972 4.120 -0.020 0.000 0.252 199 V C 3.158 179.219 176.094 -0.056 0.000 1.067 199 V CA 2.684 64.951 62.300 -0.055 0.000 1.081 199 V CB -0.330 31.454 31.823 -0.065 0.000 0.686 199 V HN 0.906 nan 8.190 nan 0.000 0.468 200 S N 0.114 115.777 115.700 -0.061 0.000 2.440 200 S HA -0.231 4.227 4.470 -0.020 0.000 0.238 200 S C 1.951 176.523 174.600 -0.046 0.000 1.010 200 S CA 1.743 59.906 58.200 -0.062 0.000 0.972 200 S CB -0.641 62.520 63.200 -0.066 0.000 0.774 200 S HN 0.600 nan 8.310 nan 0.000 0.501 201 L N 1.265 122.465 121.223 -0.038 0.000 1.994 201 L HA -0.082 4.246 4.340 -0.020 0.000 0.208 201 L C 2.451 179.304 176.870 -0.028 0.000 1.071 201 L CA 1.728 56.550 54.840 -0.029 0.000 0.745 201 L CB -0.443 41.601 42.059 -0.025 0.000 0.892 201 L HN 0.284 nan 8.230 nan 0.000 0.431 202 V N -0.694 119.201 119.914 -0.031 0.000 2.343 202 V HA -0.274 3.834 4.120 -0.020 0.000 0.247 202 V C 2.526 178.602 176.094 -0.030 0.000 1.051 202 V CA 2.234 64.517 62.300 -0.028 0.000 1.036 202 V CB -1.245 30.560 31.823 -0.031 0.000 0.654 202 V HN 0.502 nan 8.190 nan 0.000 0.451 203 T N 1.157 115.686 114.554 -0.041 0.000 2.635 203 T HA -0.238 4.099 4.350 -0.020 0.000 0.267 203 T C 2.155 176.833 174.700 -0.037 0.000 1.040 203 T CA 2.372 64.444 62.100 -0.046 0.000 1.156 203 T CB -0.479 68.349 68.868 -0.068 0.000 0.863 203 T HN 0.757 nan 8.240 nan 0.000 0.430 204 S N 1.811 117.490 115.700 -0.036 0.000 2.399 204 S HA 0.042 4.500 4.470 -0.020 0.000 0.231 204 S C 2.377 176.965 174.600 -0.018 0.000 1.022 204 S CA 0.951 59.135 58.200 -0.028 0.000 0.983 204 S CB -0.560 62.624 63.200 -0.027 0.000 0.803 204 S HN 0.515 nan 8.310 nan 0.000 0.480 205 A N 1.319 124.129 122.820 -0.017 0.000 1.933 205 A HA 0.091 4.399 4.320 -0.020 0.000 0.218 205 A C 2.378 179.958 177.584 -0.006 0.000 1.175 205 A CA 1.569 53.600 52.037 -0.011 0.000 0.628 205 A CB -0.951 18.042 19.000 -0.011 0.000 0.814 205 A HN 0.458 nan 8.150 nan 0.000 0.444 206 V N -0.028 119.882 119.914 -0.007 0.000 2.379 206 V HA -0.200 3.908 4.120 -0.020 0.000 0.245 206 V C 2.326 178.421 176.094 0.002 0.000 1.044 206 V CA 2.125 64.426 62.300 0.001 0.000 1.036 206 V CB -0.558 31.267 31.823 0.003 0.000 0.664 206 V HN 0.524 nan 8.190 nan 0.000 0.453 207 K N -0.254 120.142 120.400 -0.006 0.000 2.280 207 K HA -0.167 4.141 4.320 -0.020 0.000 0.202 207 K C 1.648 178.247 176.600 -0.002 0.000 1.047 207 K CA 1.377 57.660 56.287 -0.006 0.000 0.942 207 K CB -0.124 32.367 32.500 -0.015 0.000 0.739 207 K HN 0.502 nan 8.250 nan 0.000 0.457 208 D N 0.182 120.580 120.400 -0.003 0.000 2.262 208 D HA 0.017 4.645 4.640 -0.020 0.000 0.212 208 D C 1.831 178.133 176.300 0.002 0.000 0.964 208 D CA 0.632 54.632 54.000 -0.001 0.000 0.875 208 D CB 0.101 40.899 40.800 -0.003 0.000 0.996 208 D HN 0.096 nan 8.370 nan 0.000 0.497 209 A N 0.594 123.417 122.820 0.004 0.000 2.024 209 A HA -0.090 4.218 4.320 -0.020 0.000 0.220 209 A C 1.189 178.779 177.584 0.009 0.000 1.164 209 A CA 0.920 52.961 52.037 0.007 0.000 0.643 209 A CB -0.278 18.727 19.000 0.009 0.000 0.806 209 A HN 0.202 nan 8.150 nan 0.000 0.451 210 L N 0.572 121.802 121.223 0.010 0.000 2.401 210 L HA 0.217 4.545 4.340 -0.020 0.000 0.263 210 L C -0.237 176.639 176.870 0.010 0.000 1.004 210 L CA -0.485 54.362 54.840 0.012 0.000 0.881 210 L CB 1.652 43.722 42.059 0.018 0.000 1.219 210 L HN 0.001 nan 8.230 nan 0.000 0.441 211 S N 3.629 119.334 115.700 0.008 0.000 3.364 211 S HA -0.006 4.452 4.470 -0.020 0.000 0.398 211 S C -0.058 174.546 174.600 0.008 0.000 1.011 211 S CA 0.187 58.391 58.200 0.006 0.000 1.756 211 S CB -0.588 62.615 63.200 0.006 0.000 1.100 211 S HN 0.218 nan 8.310 nan 0.000 0.613 212 L N 2.611 123.837 121.223 0.006 0.000 2.346 212 L HA 0.641 4.969 4.340 -0.020 0.000 0.274 212 L C 0.224 177.096 176.870 0.003 0.000 1.007 212 L CA -0.765 54.080 54.840 0.007 0.000 0.818 212 L CB 1.307 43.371 42.059 0.007 0.000 1.284 212 L HN 0.521 nan 8.230 nan 0.000 0.424 213 A N 4.254 127.077 122.820 0.005 0.000 2.513 213 A HA 0.148 4.456 4.320 -0.020 0.000 0.274 213 A C 0.361 177.941 177.584 -0.006 0.000 1.115 213 A CA -0.026 52.012 52.037 0.002 0.000 0.792 213 A CB -0.643 18.361 19.000 0.007 0.000 1.053 213 A HN 0.663 nan 8.150 nan 0.000 0.515 214 R N 2.688 123.183 120.500 -0.009 0.000 2.824 214 R HA 0.205 4.532 4.340 -0.020 0.000 0.240 214 R C 0.133 176.421 176.300 -0.020 0.000 1.548 214 R CA 0.831 56.920 56.100 -0.017 0.000 1.119 214 R CB -0.496 29.795 30.300 -0.015 0.000 1.189 214 R HN 0.838 nan 8.270 nan 0.000 0.596 215 T N -3.047 111.490 114.554 -0.028 0.000 2.821 215 T HA 0.174 4.512 4.350 -0.020 0.000 0.306 215 T C 0.463 175.128 174.700 -0.058 0.000 1.313 215 T CA -1.219 60.862 62.100 -0.032 0.000 1.012 215 T CB 1.581 70.440 68.868 -0.015 0.000 1.298 215 T HN 0.127 nan 8.240 nan 0.000 0.502 216 K N 1.007 121.364 120.400 -0.072 0.000 2.281 216 K HA 0.086 4.394 4.320 -0.020 0.000 0.203 216 K C 2.049 178.580 176.600 -0.115 0.000 1.046 216 K CA 2.054 58.266 56.287 -0.127 0.000 0.938 216 K CB -1.072 31.354 32.500 -0.124 0.000 0.737 216 K HN 0.759 nan 8.250 nan 0.000 0.458 217 G N -0.134 108.642 108.800 -0.040 0.000 2.545 217 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.217 217 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.217 217 G C 1.416 176.361 174.900 0.074 0.000 1.218 217 G CA 1.344 46.465 45.100 0.035 0.000 0.787 217 G HN 0.493 nan 8.290 nan 0.000 0.571 218 S N 1.111 116.821 115.700 0.016 0.000 2.603 218 S HA -0.046 4.412 4.470 -0.020 0.000 0.229 218 S C 2.289 176.865 174.600 -0.039 0.000 0.972 218 S CA 1.353 59.567 58.200 0.023 0.000 0.935 218 S CB -0.306 62.900 63.200 0.011 0.000 0.769 218 S HN 0.629 nan 8.310 nan 0.000 0.536 219 S N 0.938 116.534 115.700 -0.174 0.000 2.419 219 S HA -0.177 4.281 4.470 -0.020 0.000 0.235 219 S C 1.474 175.868 174.600 -0.344 0.000 1.019 219 S CA 0.822 58.838 58.200 -0.307 0.000 0.982 219 S CB -0.971 61.949 63.200 -0.466 0.000 0.789 219 S HN 0.626 nan 8.310 nan 0.000 0.490 220 Y N 1.193 121.500 120.300 0.011 0.000 2.263 220 Y HA 0.217 4.755 4.550 -0.020 0.000 0.292 220 Y C 2.376 178.313 175.900 0.061 0.000 1.130 220 Y CA 0.469 58.593 58.100 0.040 0.000 1.179 220 Y CB -0.507 37.983 38.460 0.051 0.000 0.998 220 Y HN 0.235 nan 8.280 nan 0.000 0.532 221 L N -0.543 120.780 121.223 0.166 0.000 2.005 221 L HA -0.181 4.147 4.340 -0.020 0.000 0.207 221 L C 2.543 179.473 176.870 0.099 0.000 1.072 221 L CA 1.466 56.388 54.840 0.137 0.000 0.744 221 L CB -0.621 41.499 42.059 0.101 0.000 0.895 221 L HN 0.261 nan 8.230 nan 0.000 0.433 222 A N -0.386 122.458 122.820 0.039 0.000 1.917 222 A HA -0.293 4.015 4.320 -0.020 0.000 0.219 222 A C 1.940 179.533 177.584 0.014 0.000 1.182 222 A CA 2.172 54.217 52.037 0.014 0.000 0.633 222 A CB -0.762 18.220 19.000 -0.029 0.000 0.819 222 A HN 0.521 nan 8.150 nan 0.000 0.448 223 D N -0.121 120.279 120.400 -0.001 0.000 2.097 223 D HA -0.135 4.493 4.640 -0.020 0.000 0.195 223 D C 1.397 177.718 176.300 0.034 0.000 0.989 223 D CA 1.481 55.478 54.000 -0.006 0.000 0.827 223 D CB -0.361 40.430 40.800 -0.016 0.000 0.966 223 D HN 0.361 nan 8.370 nan 0.000 0.456 224 D N 0.424 120.897 120.400 0.122 0.000 2.123 224 D HA -0.114 4.514 4.640 -0.020 0.000 0.196 224 D C 2.287 178.717 176.300 0.216 0.000 0.992 224 D CA 0.448 54.582 54.000 0.223 0.000 0.833 224 D CB -0.238 40.778 40.800 0.361 0.000 0.954 224 D HN 0.317 nan 8.370 nan 0.000 0.455 225 I N 0.741 121.417 120.570 0.176 0.000 2.202 225 I HA -0.215 3.943 4.170 -0.020 0.000 0.242 225 I C 2.285 178.441 176.117 0.065 0.000 1.091 225 I CA 0.509 61.900 61.300 0.152 0.000 1.368 225 I CB -0.099 37.971 38.000 0.115 0.000 1.058 225 I HN -0.019 nan 8.210 nan 0.000 0.410 226 I N 0.906 121.486 120.570 0.017 0.000 2.163 226 I HA -0.300 3.858 4.170 -0.020 0.000 0.243 226 I C 2.617 178.690 176.117 -0.073 0.000 1.085 226 I CA 2.068 63.354 61.300 -0.024 0.000 1.347 226 I CB -0.882 37.096 38.000 -0.038 0.000 1.044 226 I HN 0.224 nan 8.210 nan 0.000 0.408 227 I N 0.110 120.594 120.570 -0.142 0.000 2.226 227 I HA -0.274 3.884 4.170 -0.020 0.000 0.245 227 I C 1.689 177.552 176.117 -0.424 0.000 1.100 227 I CA 1.281 62.396 61.300 -0.308 0.000 1.374 227 I CB -0.343 37.389 38.000 -0.448 0.000 1.057 227 I HN 0.277 nan 8.210 nan 0.000 0.413 228 H N 1.113 120.062 119.070 -0.202 0.000 2.550 228 H HA 0.163 4.707 4.556 -0.020 0.000 0.304 228 H C 1.407 176.700 175.328 -0.058 0.000 1.086 228 H CA -0.050 55.864 56.048 -0.224 0.000 1.089 228 H CB -0.042 29.352 29.762 -0.613 0.000 1.528 228 H HN 0.457 nan 8.280 nan 0.000 0.539 229 R N 0.701 121.219 120.500 0.029 0.000 2.237 229 R HA -0.029 4.298 4.340 -0.020 0.000 0.219 229 R C 0.875 177.202 176.300 0.045 0.000 1.080 229 R CA 0.895 57.022 56.100 0.046 0.000 0.995 229 R CB -0.043 30.266 30.300 0.015 0.000 0.875 229 R HN 0.063 nan 8.270 nan 0.000 0.462 230 K N 0.380 120.802 120.400 0.036 0.000 2.358 230 K HA 0.047 4.354 4.320 -0.020 0.000 0.197 230 K C -0.551 176.082 176.600 0.055 0.000 1.025 230 K CA 0.133 56.441 56.287 0.034 0.000 1.104 230 K CB 0.506 33.014 32.500 0.014 0.000 0.855 230 K HN 0.063 nan 8.250 nan 0.000 0.531 231 D N 0.624 121.079 120.400 0.091 0.000 2.462 231 D HA 0.130 4.758 4.640 -0.020 0.000 0.249 231 D C 0.492 176.869 176.300 0.129 0.000 1.117 231 D CA -0.265 53.803 54.000 0.112 0.000 0.900 231 D CB 0.387 41.277 40.800 0.150 0.000 1.039 231 D HN -0.139 nan 8.370 nan 0.000 0.516 232 N N 2.826 121.578 118.700 0.086 0.000 2.258 232 N HA -0.166 4.562 4.740 -0.020 0.000 0.187 232 N C 1.047 176.597 175.510 0.067 0.000 1.012 232 N CA 0.620 53.713 53.050 0.072 0.000 0.870 232 N CB 0.106 38.621 38.487 0.046 0.000 0.977 232 N HN 0.504 nan 8.380 nan 0.000 0.434 233 N N 0.619 119.361 118.700 0.071 0.000 2.025 233 N HA -0.193 4.534 4.740 -0.020 0.000 0.194 233 N C 1.779 177.312 175.510 0.039 0.000 1.044 233 N CA 0.905 53.984 53.050 0.048 0.000 0.851 233 N CB -0.832 37.687 38.487 0.053 0.000 1.036 233 N HN 0.392 nan 8.380 nan 0.000 0.422 234 Y N 1.944 122.226 120.300 -0.029 0.000 2.145 234 Y HA -0.101 4.437 4.550 -0.020 0.000 0.286 234 Y C 2.380 178.247 175.900 -0.054 0.000 1.145 234 Y CA 1.329 59.379 58.100 -0.085 0.000 1.148 234 Y CB -0.398 37.959 38.460 -0.172 0.000 0.981 234 Y HN -0.024 nan 8.280 nan 0.000 0.507 235 L N 0.160 121.503 121.223 0.199 0.000 2.042 235 L HA -0.292 4.036 4.340 -0.020 0.000 0.210 235 L C 2.463 179.333 176.870 0.000 0.000 1.076 235 L CA 1.798 56.717 54.840 0.133 0.000 0.749 235 L CB -0.610 41.530 42.059 0.136 0.000 0.893 235 L HN 0.196 nan 8.230 nan 0.000 0.432 236 K N -0.474 119.916 120.400 -0.017 0.000 2.057 236 K HA -0.245 4.063 4.320 -0.020 0.000 0.207 236 K C 2.224 178.774 176.600 -0.083 0.000 1.049 236 K CA 1.441 57.706 56.287 -0.037 0.000 0.931 236 K CB -0.071 32.414 32.500 -0.024 0.000 0.714 236 K HN 0.122 nan 8.250 nan 0.000 0.440 237 Q N 0.701 120.410 119.800 -0.152 0.000 2.123 237 Q HA -0.091 4.237 4.340 -0.020 0.000 0.199 237 Q C 1.889 177.753 176.000 -0.226 0.000 0.966 237 Q CA 1.416 57.102 55.803 -0.196 0.000 0.845 237 Q CB 0.064 28.645 28.738 -0.261 0.000 0.907 237 Q HN 0.008 nan 8.270 nan 0.000 0.439 238 R N -0.462 119.852 120.500 -0.310 0.000 2.119 238 R HA 0.151 4.479 4.340 -0.020 0.000 0.222 238 R C -0.164 176.088 176.300 -0.080 0.000 1.088 238 R CA 0.702 56.667 56.100 -0.225 0.000 0.984 238 R CB 0.337 30.505 30.300 -0.221 0.000 0.884 238 R HN 0.170 nan 8.270 nan 0.000 0.447 239 I N 1.456 121.992 120.570 -0.057 0.000 2.371 239 I HA 0.138 4.296 4.170 -0.020 0.000 0.282 239 I C -0.024 176.078 176.117 -0.025 0.000 1.031 239 I CA -0.302 60.987 61.300 -0.019 0.000 1.180 239 I CB 1.448 39.452 38.000 0.007 0.000 1.336 239 I HN 0.156 nan 8.210 nan 0.000 0.467 240 N N 3.026 121.713 118.700 -0.023 0.000 2.573 240 N HA -0.086 4.642 4.740 -0.020 0.000 0.187 240 N C 0.203 175.706 175.510 -0.012 0.000 1.107 240 N CA 0.889 53.927 53.050 -0.021 0.000 0.918 240 N CB 0.370 38.846 38.487 -0.018 0.000 0.966 240 N HN 0.592 nan 8.380 nan 0.000 0.448 241 D N 0.537 120.934 120.400 -0.006 0.000 2.303 241 D HA 0.110 4.738 4.640 -0.020 0.000 0.236 241 D C 0.582 176.883 176.300 0.001 0.000 1.068 241 D CA -0.219 53.781 54.000 -0.001 0.000 0.830 241 D CB 1.364 42.166 40.800 0.002 0.000 1.109 241 D HN 0.043 nan 8.370 nan 0.000 0.496 242 E N 2.303 122.503 120.200 0.001 0.000 2.072 242 E HA -0.137 4.201 4.350 -0.020 0.000 0.191 242 E C 1.271 177.875 176.600 0.007 0.000 0.985 242 E CA 0.664 57.066 56.400 0.003 0.000 0.801 242 E CB 0.214 29.915 29.700 0.002 0.000 0.750 242 E HN 0.469 nan 8.360 nan 0.000 0.452 243 N N 1.352 120.055 118.700 0.006 0.000 2.166 243 N HA -0.135 4.593 4.740 -0.020 0.000 0.186 243 N C 1.433 176.948 175.510 0.009 0.000 1.019 243 N CA 0.994 54.048 53.050 0.007 0.000 0.856 243 N CB -0.078 38.412 38.487 0.006 0.000 0.993 243 N HN 0.190 nan 8.380 nan 0.000 0.426 244 K N 0.651 121.056 120.400 0.010 0.000 2.365 244 K HA 0.092 4.400 4.320 -0.020 0.000 0.199 244 K C 1.918 178.528 176.600 0.017 0.000 1.045 244 K CA 0.350 56.644 56.287 0.012 0.000 0.962 244 K CB 0.159 32.666 32.500 0.012 0.000 0.759 244 K HN 0.206 nan 8.250 nan 0.000 0.469 245 I N 1.072 121.652 120.570 0.018 0.000 2.233 245 I HA -0.257 3.900 4.170 -0.020 0.000 0.243 245 I C 2.541 178.672 176.117 0.023 0.000 1.093 245 I CA 1.279 62.594 61.300 0.024 0.000 1.380 245 I CB -0.379 37.636 38.000 0.024 0.000 1.067 245 I HN 0.195 nan 8.210 nan 0.000 0.413 246 S N 1.294 117.005 115.700 0.017 0.000 2.383 246 S HA -0.123 4.334 4.470 -0.020 0.000 0.227 246 S C 2.007 176.615 174.600 0.014 0.000 1.026 246 S CA 0.737 58.946 58.200 0.015 0.000 0.981 246 S CB -0.483 62.724 63.200 0.012 0.000 0.818 246 S HN 0.225 nan 8.310 nan 0.000 0.472 247 I N 2.013 122.591 120.570 0.013 0.000 2.163 247 I HA -0.063 4.094 4.170 -0.020 0.000 0.240 247 I C 2.592 178.716 176.117 0.012 0.000 1.081 247 I CA 0.737 62.044 61.300 0.011 0.000 1.353 247 I CB -1.677 36.329 38.000 0.010 0.000 1.054 247 I HN 0.217 nan 8.210 nan 0.000 0.407 248 V N 0.782 120.706 119.914 0.017 0.000 2.490 248 V HA -0.249 3.859 4.120 -0.020 0.000 0.250 248 V C 2.526 178.631 176.094 0.019 0.000 1.061 248 V CA 2.108 64.419 62.300 0.019 0.000 1.064 248 V CB -1.165 30.674 31.823 0.028 0.000 0.670 248 V HN 0.444 nan 8.190 nan 0.000 0.461 249 T N 0.503 115.069 114.554 0.020 0.000 2.867 249 T HA -0.175 4.163 4.350 -0.020 0.000 0.268 249 T C 1.788 176.495 174.700 0.011 0.000 1.057 249 T CA 1.646 63.757 62.100 0.018 0.000 1.136 249 T CB -0.178 68.703 68.868 0.021 0.000 0.874 249 T HN 0.884 nan 8.240 nan 0.000 0.466 250 E N 1.535 121.741 120.200 0.009 0.000 2.107 250 E HA 0.045 4.383 4.350 -0.020 0.000 0.191 250 E C 2.377 178.979 176.600 0.003 0.000 0.982 250 E CA 0.938 57.342 56.400 0.006 0.000 0.809 250 E CB -0.336 29.367 29.700 0.005 0.000 0.756 250 E HN 0.421 nan 8.360 nan 0.000 0.459 251 A N 1.208 124.030 122.820 0.004 0.000 1.929 251 A HA -0.030 4.278 4.320 -0.020 0.000 0.216 251 A C 2.233 179.817 177.584 -0.001 0.000 1.176 251 A CA 1.344 53.382 52.037 0.002 0.000 0.628 251 A CB -0.509 18.492 19.000 0.003 0.000 0.816 251 A HN 0.367 nan 8.150 nan 0.000 0.444 252 M N -0.078 119.523 119.600 0.002 0.000 2.175 252 M HA -0.140 4.327 4.480 -0.020 0.000 0.264 252 M C 1.669 177.966 176.300 -0.005 0.000 1.063 252 M CA 1.721 57.020 55.300 -0.001 0.000 1.119 252 M CB -0.303 32.300 32.600 0.005 0.000 1.377 252 M HN 0.566 nan 8.290 nan 0.000 0.415 253 N N -0.349 118.349 118.700 -0.002 0.000 2.216 253 N HA -0.182 4.546 4.740 -0.020 0.000 0.183 253 N C 1.506 177.012 175.510 -0.007 0.000 1.017 253 N CA 1.395 54.442 53.050 -0.005 0.000 0.861 253 N CB -0.131 38.355 38.487 -0.002 0.000 0.986 253 N HN 0.564 nan 8.380 nan 0.000 0.428 254 E N 1.640 121.837 120.200 -0.006 0.000 2.072 254 E HA -0.115 4.223 4.350 -0.020 0.000 0.191 254 E C 2.005 178.599 176.600 -0.010 0.000 0.985 254 E CA 1.127 57.523 56.400 -0.007 0.000 0.801 254 E CB -0.170 29.527 29.700 -0.005 0.000 0.750 254 E HN 0.229 nan 8.360 nan 0.000 0.452 255 A N 1.670 124.483 122.820 -0.011 0.000 1.902 255 A HA -0.082 4.226 4.320 -0.020 0.000 0.217 255 A C 2.324 179.897 177.584 -0.018 0.000 1.181 255 A CA 1.291 53.320 52.037 -0.014 0.000 0.623 255 A CB -0.692 18.299 19.000 -0.015 0.000 0.818 255 A HN 0.294 nan 8.150 nan 0.000 0.443 256 L N -1.284 119.929 121.223 -0.017 0.000 2.056 256 L HA -0.155 4.173 4.340 -0.020 0.000 0.207 256 L C 2.827 179.684 176.870 -0.021 0.000 1.078 256 L CA 1.316 56.144 54.840 -0.020 0.000 0.749 256 L CB -0.502 41.546 42.059 -0.018 0.000 0.901 256 L HN 0.339 nan 8.230 nan 0.000 0.433 257 R N 0.279 120.768 120.500 -0.018 0.000 2.127 257 R HA -0.168 4.160 4.340 -0.020 0.000 0.238 257 R C 2.297 178.583 176.300 -0.022 0.000 1.134 257 R CA 1.286 57.375 56.100 -0.019 0.000 0.975 257 R CB -0.115 30.177 30.300 -0.014 0.000 0.865 257 R HN 0.387 nan 8.270 nan 0.000 0.447 258 K N 0.020 120.407 120.400 -0.020 0.000 2.057 258 K HA -0.114 4.194 4.320 -0.020 0.000 0.206 258 K C 1.959 178.542 176.600 -0.029 0.000 1.050 258 K CA 0.918 57.192 56.287 -0.021 0.000 0.935 258 K CB -0.079 32.411 32.500 -0.017 0.000 0.715 258 K HN -0.018 nan 8.250 nan 0.000 0.439 259 L N 1.864 123.069 121.223 -0.030 0.000 1.994 259 L HA -0.191 4.137 4.340 -0.020 0.000 0.208 259 L C 2.054 178.895 176.870 -0.048 0.000 1.071 259 L CA 1.790 56.608 54.840 -0.036 0.000 0.745 259 L CB -0.621 41.418 42.059 -0.034 0.000 0.892 259 L HN 0.181 nan 8.230 nan 0.000 0.431 260 E N -1.172 119.000 120.200 -0.046 0.000 2.110 260 E HA -0.305 4.033 4.350 -0.020 0.000 0.193 260 E C 2.106 178.661 176.600 -0.076 0.000 0.988 260 E CA 1.062 57.426 56.400 -0.059 0.000 0.804 260 E CB -0.131 29.541 29.700 -0.045 0.000 0.745 260 E HN 0.421 nan 8.360 nan 0.000 0.458 261 Q N 1.588 121.353 119.800 -0.058 0.000 2.061 261 Q HA -0.218 4.110 4.340 -0.020 0.000 0.204 261 Q C 2.075 178.031 176.000 -0.073 0.000 0.984 261 Q CA 2.040 57.808 55.803 -0.058 0.000 0.846 261 Q CB -0.118 28.598 28.738 -0.036 0.000 0.902 261 Q HN 0.144 nan 8.270 nan 0.000 0.421 262 R N -0.464 119.997 120.500 -0.066 0.000 2.062 262 R HA -0.075 4.253 4.340 -0.020 0.000 0.229 262 R C 2.235 178.469 176.300 -0.110 0.000 1.128 262 R CA 1.468 57.525 56.100 -0.072 0.000 0.960 262 R CB -0.538 29.733 30.300 -0.049 0.000 0.855 262 R HN 0.318 nan 8.270 nan 0.000 0.432 263 V N -0.188 119.658 119.914 -0.114 0.000 2.392 263 V HA -0.201 3.907 4.120 -0.020 0.000 0.249 263 V C 2.062 178.040 176.094 -0.192 0.000 1.059 263 V CA 1.779 63.995 62.300 -0.141 0.000 1.051 263 V CB -0.690 31.063 31.823 -0.117 0.000 0.658 263 V HN 0.298 nan 8.190 nan 0.000 0.455 264 L N 0.415 121.496 121.223 -0.237 0.000 2.056 264 L HA -0.091 4.237 4.340 -0.020 0.000 0.207 264 L C 2.846 179.550 176.870 -0.278 0.000 1.078 264 L CA 1.960 56.544 54.840 -0.427 0.000 0.749 264 L CB -1.022 40.759 42.059 -0.464 0.000 0.901 264 L HN 0.369 nan 8.230 nan 0.000 0.433 265 N N -0.320 118.287 118.700 -0.156 0.000 2.120 265 N HA -0.142 4.586 4.740 -0.020 0.000 0.188 265 N C 1.833 177.297 175.510 -0.077 0.000 1.024 265 N CA 1.891 54.893 53.050 -0.080 0.000 0.852 265 N CB -0.398 38.055 38.487 -0.056 0.000 1.003 265 N HN 0.300 nan 8.380 nan 0.000 0.424 266 T N 2.176 116.643 114.554 -0.145 0.000 2.821 266 T HA 0.035 4.373 4.350 -0.020 0.000 0.267 266 T C 2.083 176.785 174.700 0.004 0.000 1.046 266 T CA 0.439 62.407 62.100 -0.220 0.000 1.139 266 T CB -0.161 68.478 68.868 -0.381 0.000 0.871 266 T HN 0.161 nan 8.240 nan 0.000 0.454 267 L N 1.138 122.363 121.223 0.004 0.000 2.261 267 L HA -0.086 4.242 4.340 -0.020 0.000 0.216 267 L C 1.816 178.871 176.870 0.308 0.000 1.114 267 L CA 1.148 56.077 54.840 0.148 0.000 0.777 267 L CB -0.709 41.398 42.059 0.080 0.000 0.910 267 L HN 0.397 nan 8.230 nan 0.000 0.440 268 N N -0.526 118.299 118.700 0.208 0.000 2.521 268 N HA -0.099 4.629 4.740 -0.020 0.000 0.188 268 N C 1.145 176.748 175.510 0.155 0.000 1.146 268 N CA 0.015 53.186 53.050 0.201 0.000 0.893 268 N CB 0.250 38.823 38.487 0.143 0.000 0.975 268 N HN 0.265 nan 8.380 nan 0.000 0.451 269 E N -0.114 120.188 120.200 0.171 0.000 2.460 269 E HA 0.105 4.443 4.350 -0.020 0.000 0.200 269 E C -0.484 176.051 176.600 -0.109 0.000 1.011 269 E CA 0.268 56.684 56.400 0.027 0.000 0.912 269 E CB 0.360 30.052 29.700 -0.012 0.000 0.953 269 E HN 0.202 nan 8.360 nan 0.000 0.494 270 F N 0.906 120.945 119.950 0.149 0.000 2.450 270 F HA 0.364 4.898 4.527 0.011 0.000 0.332 270 F C 0.575 176.564 175.800 0.316 0.000 1.093 270 F CA -0.788 57.346 58.000 0.224 0.000 1.003 270 F CB 1.718 40.836 39.000 0.196 0.000 1.151 270 F HN -0.295 nan 8.300 nan 0.000 0.474 271 S N 0.066 116.001 115.700 0.391 0.000 2.550 271 S HA 0.681 5.139 4.470 -0.020 0.000 0.270 271 S C -0.002 174.644 174.600 0.077 0.000 1.145 271 S CA -0.341 57.950 58.200 0.153 0.000 0.852 271 S CB 1.585 64.822 63.200 0.062 0.000 1.119 271 S HN 1.622 nan 8.310 nan 0.000 0.465 272 G N 0.425 109.139 108.800 -0.143 0.000 2.175 272 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.244 272 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.244 272 G C -0.135 174.747 174.900 -0.031 0.000 0.982 272 G CA 0.323 45.378 45.100 -0.076 0.000 0.641 272 G HN 1.744 nan 8.290 nan 0.000 0.527 273 Y N 0.306 120.672 120.300 0.110 0.000 2.336 273 Y HA 0.567 5.102 4.550 -0.025 0.000 0.331 273 Y C 1.460 177.418 175.900 0.098 0.000 1.211 273 Y CA -0.005 58.166 58.100 0.119 0.000 1.346 273 Y CB 0.797 39.335 38.460 0.129 0.000 1.271 273 Y HN 0.246 nan 8.280 nan 0.000 0.538 274 T N -2.240 112.488 114.554 0.291 0.000 2.990 274 T HA 0.252 4.590 4.350 -0.020 0.000 0.249 274 T C -0.247 174.452 174.700 -0.003 0.000 1.039 274 T CA 0.308 62.490 62.100 0.136 0.000 1.036 274 T CB -0.373 68.597 68.868 0.169 0.000 0.994 274 T HN 0.744 nan 8.240 nan 0.000 0.489 275 H N -0.295 118.936 119.070 0.270 0.000 2.768 275 H HA 0.774 5.317 4.556 -0.021 0.000 0.371 275 H C -1.272 174.204 175.328 0.247 0.000 1.151 275 H CA -0.788 55.432 56.048 0.287 0.000 1.165 275 H CB 2.220 32.188 29.762 0.344 0.000 1.722 275 H HN 0.038 nan 8.280 nan 0.000 0.543 276 V N 2.802 122.913 119.914 0.328 0.000 2.588 276 V HA 0.402 4.510 4.120 -0.020 0.000 0.304 276 V C -0.501 175.603 176.094 0.017 0.000 1.042 276 V CA -0.679 61.703 62.300 0.137 0.000 0.877 276 V CB 1.875 33.821 31.823 0.206 0.000 0.996 276 V HN 0.725 nan 8.190 nan 0.000 0.425 277 M N 4.842 124.401 119.600 -0.070 0.000 2.393 277 M HA 0.749 5.217 4.480 -0.020 0.000 0.299 277 M C -1.989 174.192 176.300 -0.199 0.000 1.103 277 M CA -0.524 54.692 55.300 -0.139 0.000 0.910 277 M CB 2.102 34.671 32.600 -0.052 0.000 1.659 277 M HN 0.454 nan 8.290 nan 0.000 0.445 278 V N 6.303 126.069 119.914 -0.246 0.000 2.448 278 V HA 0.624 4.732 4.120 -0.020 0.000 0.295 278 V C -0.181 175.858 176.094 -0.092 0.000 1.025 278 V CA -0.530 61.689 62.300 -0.136 0.000 0.859 278 V CB 1.385 33.166 31.823 -0.070 0.000 0.988 278 V HN 0.890 nan 8.190 nan 0.000 0.431 279 I N 1.299 121.829 120.570 -0.068 0.000 3.466 279 I HA 1.090 5.248 4.170 -0.020 0.000 0.311 279 I C 0.217 176.307 176.117 -0.046 0.000 1.155 279 I CA -0.748 60.521 61.300 -0.051 0.000 0.959 279 I CB 2.216 40.188 38.000 -0.048 0.000 1.332 279 I HN 1.004 nan 8.210 nan 0.000 0.483 280 G N 0.076 108.849 108.800 -0.046 0.000 2.699 280 G HA2 0.023 3.971 3.960 -0.020 0.000 0.686 280 G HA3 0.023 3.971 3.960 -0.020 0.000 0.686 280 G C 0.412 175.275 174.900 -0.062 0.000 1.301 280 G CA -0.224 44.842 45.100 -0.056 0.000 0.816 280 G HN 1.514 nan 8.290 nan 0.000 0.595 281 G N -0.142 108.610 108.800 -0.079 0.000 2.469 281 G HA2 0.208 4.156 3.960 -0.020 0.000 0.219 281 G HA3 0.208 4.156 3.960 -0.020 0.000 0.219 281 G C 1.709 176.571 174.900 -0.064 0.000 1.150 281 G CA 1.747 46.797 45.100 -0.083 0.000 0.763 281 G HN 1.987 nan 8.290 nan 0.000 0.561 282 G N 0.141 108.906 108.800 -0.058 0.000 3.181 282 G HA2 0.378 4.326 3.960 -0.020 0.000 0.219 282 G HA3 0.378 4.326 3.960 -0.020 0.000 0.219 282 G C 1.588 176.467 174.900 -0.035 0.000 1.182 282 G CA 1.057 46.128 45.100 -0.048 0.000 0.791 282 G HN 0.567 nan 8.290 nan 0.000 0.537 283 A N 1.085 123.886 122.820 -0.032 0.000 1.892 283 A HA -0.161 4.147 4.320 -0.020 0.000 0.218 283 A C 2.114 179.699 177.584 0.001 0.000 1.188 283 A CA 1.917 53.944 52.037 -0.017 0.000 0.631 283 A CB -0.329 18.659 19.000 -0.020 0.000 0.822 283 A HN 0.416 nan 8.150 nan 0.000 0.447 284 E N 0.396 120.591 120.200 -0.008 0.000 2.209 284 E HA -0.182 4.156 4.350 -0.020 0.000 0.196 284 E C 1.775 178.370 176.600 -0.008 0.000 0.993 284 E CA 1.352 57.750 56.400 -0.004 0.000 0.819 284 E CB -0.257 29.428 29.700 -0.025 0.000 0.745 284 E HN 0.703 nan 8.360 nan 0.000 0.477 285 L N 0.650 121.862 121.223 -0.018 0.000 2.313 285 L HA -0.007 4.321 4.340 -0.020 0.000 0.214 285 L C 2.404 179.265 176.870 -0.015 0.000 1.119 285 L CA 0.714 55.541 54.840 -0.022 0.000 0.809 285 L CB -0.332 41.709 42.059 -0.030 0.000 0.933 285 L HN 0.208 nan 8.230 nan 0.000 0.449 286 I N -5.912 114.655 120.570 -0.005 0.000 4.240 286 I HA 0.083 4.241 4.170 -0.020 0.000 0.331 286 I C 2.367 178.500 176.117 0.027 0.000 1.381 286 I CA -0.324 60.973 61.300 -0.004 0.000 1.136 286 I CB -0.194 37.796 38.000 -0.018 0.000 1.137 286 I HN 0.091 nan 8.210 nan 0.000 0.411 287 C N 2.451 121.786 119.300 0.059 0.000 2.367 287 C HA -0.248 4.200 4.460 -0.020 0.000 0.276 287 C C 2.489 177.511 174.990 0.053 0.000 1.195 287 C CA 2.341 61.444 59.018 0.143 0.000 1.756 287 C CB -0.766 27.061 27.740 0.145 0.000 2.046 287 C HN 0.618 nan 8.230 nan 0.000 0.453 288 D N 0.604 120.998 120.400 -0.010 0.000 2.123 288 D HA -0.091 4.537 4.640 -0.020 0.000 0.196 288 D C 2.505 178.759 176.300 -0.077 0.000 0.992 288 D CA 1.824 55.780 54.000 -0.072 0.000 0.833 288 D CB -0.631 40.139 40.800 -0.050 0.000 0.954 288 D HN 0.703 nan 8.370 nan 0.000 0.455 289 A N 1.230 124.028 122.820 -0.037 0.000 1.865 289 A HA -0.172 4.136 4.320 -0.020 0.000 0.217 289 A C 2.541 180.123 177.584 -0.003 0.000 1.191 289 A CA 2.402 54.424 52.037 -0.024 0.000 0.623 289 A CB -1.063 17.918 19.000 -0.031 0.000 0.826 289 A HN 0.236 nan 8.150 nan 0.000 0.444 290 V N -1.679 118.238 119.914 0.005 0.000 2.490 290 V HA -0.176 3.932 4.120 -0.020 0.000 0.250 290 V C 2.146 178.249 176.094 0.014 0.000 1.061 290 V CA 2.636 64.968 62.300 0.054 0.000 1.064 290 V CB -0.683 31.194 31.823 0.089 0.000 0.670 290 V HN 0.397 nan 8.190 nan 0.000 0.461 291 K N 0.994 121.275 120.400 -0.199 0.000 2.057 291 K HA -0.182 4.126 4.320 -0.020 0.000 0.206 291 K C 2.270 178.723 176.600 -0.246 0.000 1.050 291 K CA 2.264 58.233 56.287 -0.530 0.000 0.935 291 K CB -0.423 31.510 32.500 -0.945 0.000 0.715 291 K HN 0.672 nan 8.250 nan 0.000 0.439 292 K N -0.536 119.776 120.400 -0.146 0.000 2.002 292 K HA -0.214 4.094 4.320 -0.020 0.000 0.209 292 K C 2.259 178.854 176.600 -0.010 0.000 1.048 292 K CA 1.749 57.991 56.287 -0.074 0.000 0.930 292 K CB -0.316 32.158 32.500 -0.043 0.000 0.714 292 K HN 0.158 nan 8.250 nan 0.000 0.438 293 H N 0.263 119.303 119.070 -0.050 0.000 2.251 293 H HA -0.137 4.406 4.556 -0.022 0.000 0.294 293 H C 2.005 177.345 175.328 0.021 0.000 1.078 293 H CA 3.225 59.267 56.048 -0.009 0.000 1.246 293 H CB -0.615 29.148 29.762 0.002 0.000 1.358 293 H HN 0.430 nan 8.280 nan 0.000 0.488 294 T N -1.751 112.871 114.554 0.114 0.000 2.929 294 T HA -0.178 4.160 4.350 -0.020 0.000 0.271 294 T C 1.098 175.820 174.700 0.037 0.000 1.085 294 T CA 1.122 63.303 62.100 0.135 0.000 1.125 294 T CB -0.329 68.702 68.868 0.273 0.000 0.874 294 T HN 0.637 nan 8.240 nan 0.000 0.494 295 Q N 0.228 120.012 119.800 -0.026 0.000 2.457 295 Q HA -0.126 4.201 4.340 -0.020 0.000 0.283 295 Q C -0.642 175.334 176.000 -0.040 0.000 1.234 295 Q CA 0.073 55.842 55.803 -0.058 0.000 0.877 295 Q CB -1.385 27.311 28.738 -0.070 0.000 1.250 295 Q HN 0.568 nan 8.270 nan 0.000 0.481 296 I N 1.501 122.065 120.570 -0.009 0.000 2.581 296 I HA 0.082 4.239 4.170 -0.020 0.000 0.288 296 I C 1.343 177.434 176.117 -0.043 0.000 1.047 296 I CA 0.233 61.539 61.300 0.010 0.000 1.374 296 I CB 0.729 38.799 38.000 0.117 0.000 1.423 296 I HN 0.228 nan 8.210 nan 0.000 0.549 297 R N 4.255 124.722 120.500 -0.054 0.000 2.590 297 R HA 0.067 4.395 4.340 -0.020 0.000 0.274 297 R C 0.283 176.544 176.300 -0.065 0.000 1.061 297 R CA -0.486 55.575 56.100 -0.065 0.000 1.081 297 R CB 0.542 30.805 30.300 -0.062 0.000 0.984 297 R HN 0.488 nan 8.270 nan 0.000 0.448 298 D N 2.795 123.155 120.400 -0.068 0.000 2.170 298 D HA -0.211 4.417 4.640 -0.020 0.000 0.193 298 D C 0.889 177.138 176.300 -0.086 0.000 1.004 298 D CA 2.054 56.019 54.000 -0.058 0.000 0.860 298 D CB 0.021 40.790 40.800 -0.052 0.000 0.931 298 D HN 0.684 nan 8.370 nan 0.000 0.448 299 E N -0.068 120.081 120.200 -0.085 0.000 2.516 299 E HA 0.007 4.345 4.350 -0.020 0.000 0.199 299 E C 1.305 177.807 176.600 -0.163 0.000 1.069 299 E CA 0.340 56.685 56.400 -0.092 0.000 0.876 299 E CB 0.002 29.689 29.700 -0.021 0.000 0.843 299 E HN 0.239 nan 8.360 nan 0.000 0.530 300 R N -0.554 119.806 120.500 -0.233 0.000 2.535 300 R HA 0.221 4.549 4.340 -0.020 0.000 0.323 300 R C -0.568 175.444 176.300 -0.479 0.000 0.979 300 R CA -0.312 55.636 56.100 -0.253 0.000 1.120 300 R CB 0.518 30.676 30.300 -0.235 0.000 1.306 300 R HN 0.066 nan 8.270 nan 0.000 0.540 301 F N 1.136 120.668 119.950 -0.697 0.000 2.404 301 F HA 0.437 4.951 4.527 -0.022 0.000 0.354 301 F C -0.970 174.397 175.800 -0.722 0.000 1.122 301 F CA -1.194 56.510 58.000 -0.494 0.000 1.080 301 F CB 0.584 39.441 39.000 -0.238 0.000 1.131 301 F HN -0.224 nan 8.300 nan 0.000 0.471 302 F N 6.060 125.636 119.950 -0.623 0.000 2.444 302 F HA 0.576 5.090 4.527 -0.022 0.000 0.342 302 F C -0.119 175.354 175.800 -0.546 0.000 1.121 302 F CA -0.780 56.969 58.000 -0.418 0.000 0.997 302 F CB 1.639 40.501 39.000 -0.230 0.000 1.130 302 F HN 0.341 nan 8.300 nan 0.000 0.454 303 K N 1.320 121.641 120.400 -0.132 0.000 2.551 303 K HA 0.620 4.928 4.320 -0.020 0.000 0.269 303 K C -1.229 175.377 176.600 0.009 0.000 0.949 303 K CA -0.492 55.748 56.287 -0.079 0.000 0.849 303 K CB 2.514 35.010 32.500 -0.007 0.000 1.411 303 K HN 0.809 nan 8.250 nan 0.000 0.432 304 T N -0.958 113.603 114.554 0.011 0.000 2.831 304 T HA 0.398 4.736 4.350 -0.020 0.000 0.287 304 T C -0.132 174.580 174.700 0.020 0.000 1.070 304 T CA -0.739 61.373 62.100 0.021 0.000 1.010 304 T CB 1.065 69.945 68.868 0.020 0.000 1.264 304 T HN 0.586 nan 8.240 nan 0.000 0.532 305 N N -0.028 118.683 118.700 0.019 0.000 2.273 305 N HA 0.253 4.981 4.740 -0.020 0.000 0.231 305 N C 0.196 175.721 175.510 0.026 0.000 1.134 305 N CA -0.469 52.590 53.050 0.014 0.000 0.856 305 N CB 0.094 38.586 38.487 0.009 0.000 1.068 305 N HN 0.699 nan 8.380 nan 0.000 0.510 306 N N -0.374 118.351 118.700 0.042 0.000 2.390 306 N HA 0.116 4.843 4.740 -0.020 0.000 0.259 306 N C 0.104 175.677 175.510 0.105 0.000 1.395 306 N CA 0.022 53.129 53.050 0.095 0.000 0.852 306 N CB 0.368 38.905 38.487 0.083 0.000 1.371 306 N HN -0.062 nan 8.380 nan 0.000 0.491 307 S N 0.994 116.720 115.700 0.042 0.000 2.409 307 S HA -0.307 4.151 4.470 -0.020 0.000 0.237 307 S C 1.827 176.420 174.600 -0.012 0.000 1.060 307 S CA 1.777 59.983 58.200 0.010 0.000 1.052 307 S CB -0.253 62.940 63.200 -0.012 0.000 0.871 307 S HN 0.667 nan 8.310 nan 0.000 0.465 308 Q N -0.665 119.106 119.800 -0.047 0.000 2.364 308 Q HA -0.048 4.279 4.340 -0.020 0.000 0.207 308 Q C 0.921 176.772 176.000 -0.248 0.000 0.970 308 Q CA 1.270 56.970 55.803 -0.172 0.000 0.888 308 Q CB -0.383 28.194 28.738 -0.269 0.000 0.951 308 Q HN 0.680 nan 8.270 nan 0.000 0.469 309 Y N 0.731 121.018 120.300 -0.021 0.000 2.467 309 Y HA 0.117 4.656 4.550 -0.020 0.000 0.250 309 Y C 1.050 176.938 175.900 -0.019 0.000 1.155 309 Y CA -0.380 57.710 58.100 -0.017 0.000 1.249 309 Y CB 0.695 39.139 38.460 -0.026 0.000 1.146 309 Y HN 0.107 nan 8.280 nan 0.000 0.524 310 D N 0.692 121.150 120.400 0.097 0.000 2.123 310 D HA -0.223 4.405 4.640 -0.020 0.000 0.196 310 D C 2.171 178.493 176.300 0.037 0.000 0.992 310 D CA 1.144 55.172 54.000 0.048 0.000 0.833 310 D CB -0.186 40.620 40.800 0.009 0.000 0.954 310 D HN 0.335 nan 8.370 nan 0.000 0.455 311 L N 0.511 121.751 121.223 0.029 0.000 1.976 311 L HA -0.133 4.195 4.340 -0.020 0.000 0.209 311 L C 2.427 179.329 176.870 0.054 0.000 1.071 311 L CA 1.124 55.978 54.840 0.024 0.000 0.746 311 L CB -0.327 41.738 42.059 0.010 0.000 0.890 311 L HN -0.066 nan 8.230 nan 0.000 0.432 312 V N 0.453 120.424 119.914 0.096 0.000 2.720 312 V HA -0.264 3.844 4.120 -0.020 0.000 0.256 312 V C 2.167 178.345 176.094 0.140 0.000 1.082 312 V CA 2.127 64.517 62.300 0.151 0.000 1.101 312 V CB -0.482 31.470 31.823 0.215 0.000 0.693 312 V HN 0.612 nan 8.190 nan 0.000 0.479 313 N N 0.588 119.350 118.700 0.103 0.000 2.171 313 N HA -0.005 4.722 4.740 -0.020 0.000 0.184 313 N C 1.854 177.406 175.510 0.069 0.000 1.021 313 N CA 1.769 54.855 53.050 0.061 0.000 0.854 313 N CB -0.605 37.894 38.487 0.019 0.000 0.994 313 N HN 0.401 nan 8.380 nan 0.000 0.426 314 G N 0.358 109.179 108.800 0.035 0.000 2.422 314 G HA2 -0.204 3.744 3.960 -0.020 0.000 0.218 314 G HA3 -0.204 3.744 3.960 -0.020 0.000 0.218 314 G C 1.536 176.409 174.900 -0.044 0.000 1.146 314 G CA 0.789 45.894 45.100 0.009 0.000 0.769 314 G HN 0.313 nan 8.290 nan 0.000 0.547 315 M N -0.901 118.669 119.600 -0.050 0.000 2.117 315 M HA 0.005 4.473 4.480 -0.020 0.000 0.262 315 M C 2.351 178.372 176.300 -0.465 0.000 1.065 315 M CA 1.313 56.534 55.300 -0.133 0.000 1.114 315 M CB -0.399 32.220 32.600 0.031 0.000 1.361 315 M HN 0.345 nan 8.290 nan 0.000 0.408 316 Y N 1.435 121.399 120.300 -0.560 0.000 2.128 316 Y HA -0.227 4.311 4.550 -0.021 0.000 0.284 316 Y C 1.871 177.410 175.900 -0.601 0.000 1.154 316 Y CA 1.723 59.300 58.100 -0.871 0.000 1.149 316 Y CB -0.369 37.907 38.460 -0.308 0.000 0.976 316 Y HN 0.079 nan 8.280 nan 0.000 0.505 317 L N -0.368 120.676 121.223 -0.299 0.000 2.131 317 L HA -0.224 4.104 4.340 -0.020 0.000 0.210 317 L C 2.410 179.117 176.870 -0.272 0.000 1.092 317 L CA 1.352 56.035 54.840 -0.261 0.000 0.759 317 L CB -0.547 41.490 42.059 -0.037 0.000 0.903 317 L HN 0.332 nan 8.230 nan 0.000 0.435 318 I N -0.267 120.144 120.570 -0.265 0.000 2.162 318 I HA -0.130 4.028 4.170 -0.020 0.000 0.238 318 I C 2.148 178.113 176.117 -0.254 0.000 1.076 318 I CA 1.560 62.727 61.300 -0.221 0.000 1.353 318 I CB -0.517 37.320 38.000 -0.271 0.000 1.063 318 I HN 0.231 nan 8.210 nan 0.000 0.408 319 G N 0.143 108.729 108.800 -0.357 0.000 3.284 319 G HA2 0.027 3.975 3.960 -0.020 0.000 0.236 319 G HA3 0.027 3.975 3.960 -0.020 0.000 0.236 319 G C 0.432 175.262 174.900 -0.117 0.000 1.158 319 G CA -0.369 44.631 45.100 -0.167 0.000 0.774 319 G HN 0.309 nan 8.290 nan 0.000 0.545 320 N N 0.000 118.428 118.700 -0.453 0.000 1.763 320 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 320 N CA 0.000 52.852 53.050 -0.330 0.000 0.885 320 N CB 0.000 38.047 38.487 -0.734 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667