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_A 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 5.227 126.467 121.223 0.027 0.000 2.325 2 L HA 0.907 5.247 4.340 0.000 0.000 0.281 2 L C -1.513 175.320 176.870 -0.063 0.000 1.004 2 L CA -0.837 53.959 54.840 -0.074 0.000 0.823 2 L CB 1.617 43.643 42.059 -0.055 0.000 1.236 2 L HN 0.683 nan 8.230 nan 0.000 0.415 3 V N 4.455 124.229 119.914 -0.232 0.000 2.487 3 V HA 0.405 4.525 4.120 0.000 0.000 0.298 3 V C -0.558 175.323 176.094 -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 33.422 31.823 -0.155 0.000 0.991 3 V HN 0.433 nan 8.190 nan 0.000 0.427 4 F N 4.976 125.028 119.950 0.171 0.000 2.411 4 F HA 0.596 5.123 4.527 0.000 0.000 0.355 4 F C 0.307 176.168 175.800 0.102 0.000 1.117 4 F CA -0.476 57.597 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 2.977 123.609 120.570 0.104 0.000 2.411 5 I HA 0.174 4.344 4.170 0.000 0.000 0.284 5 I C -0.820 175.349 176.117 0.087 0.000 1.012 5 I CA -0.676 60.666 61.300 0.071 0.000 1.119 5 I CB 1.528 39.488 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 4.713 4.640 0.000 0.000 0.218 6 D C -0.368 175.991 176.300 0.098 0.000 1.131 6 D CA -0.444 53.613 54.000 0.095 0.000 0.916 6 D CB 0.550 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 2.170 122.649 120.400 0.131 0.000 2.517 7 D HA 0.284 4.924 4.640 0.000 0.000 0.220 7 D C 0.704 177.197 176.300 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 0.149 109.050 108.800 0.169 0.000 2.537 8 G HA2 0.314 4.274 3.960 0.000 0.000 0.273 8 G HA3 0.314 4.274 3.960 0.000 0.000 0.273 8 G C 0.977 175.766 174.900 -0.185 0.000 1.189 8 G CA -0.528 44.605 45.100 0.055 0.000 0.881 8 G HN 0.340 nan 8.290 nan 0.000 0.535 9 S N -0.865 114.554 115.700 -0.468 0.000 2.607 9 S HA -0.003 4.467 4.470 0.000 0.000 0.224 9 S C 1.551 175.712 174.600 -0.733 0.000 0.969 9 S CA 1.150 58.644 58.200 -1.177 0.000 0.927 9 S CB 0.195 62.871 63.200 -0.873 0.000 0.772 9 S HN 0.435 nan 8.310 nan 0.000 0.533 10 T N 1.709 116.026 114.554 -0.394 0.000 3.087 10 T HA 0.277 4.627 4.350 0.000 0.000 0.237 10 T C 0.203 174.793 174.700 -0.183 0.000 0.990 10 T CA 0.132 62.072 62.100 -0.266 0.000 1.160 10 T CB -0.012 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 5.209 4.740 0.000 0.000 0.293 11 N C -1.537 173.939 175.510 -0.057 0.000 1.058 11 N CA -0.415 52.576 53.050 -0.098 0.000 0.824 11 N CB 2.159 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 4.398 4.170 0.000 0.000 0.291 12 I C 0.034 176.159 176.117 0.012 0.000 1.006 12 I CA -0.361 60.980 61.300 0.069 0.000 1.265 12 I CB 0.763 38.856 38.000 0.155 0.000 1.387 12 I HN 0.117 nan 8.210 nan 0.000 0.475 13 K N 6.023 126.434 120.400 0.018 0.000 2.206 13 K HA 0.613 4.933 4.320 0.000 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 34.044 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 4.848 4.340 0.000 0.000 0.273 14 L C -0.780 176.340 176.870 0.417 0.000 1.013 14 L CA -0.222 54.866 54.840 0.413 0.000 0.816 14 L CB 1.796 44.138 42.059 0.471 0.000 1.278 14 L HN 0.603 nan 8.230 nan 0.000 0.431 15 Q N 2.090 122.159 119.800 0.448 0.000 2.309 15 Q HA 0.617 4.957 4.340 0.000 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 2.216 31.017 28.738 0.104 0.000 1.345 15 Q HN 0.596 nan 8.270 nan 0.000 0.414 16 W N 1.456 122.719 121.300 -0.062 0.000 2.982 16 W HA 0.466 5.126 4.660 0.000 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 0.887 30.449 29.460 0.169 0.000 1.437 16 W HN 0.642 nan 8.180 nan 0.000 0.570 17 Q N 1.806 121.939 119.800 0.555 0.000 2.353 17 Q HA 0.315 4.655 4.340 0.000 0.000 0.268 17 Q C -0.232 175.934 176.000 0.278 0.000 1.045 17 Q CA -0.592 55.387 55.803 0.292 0.000 0.811 17 Q CB 1.992 31.015 28.738 0.474 0.000 1.305 17 Q HN 0.468 nan 8.270 nan 0.000 0.447 18 E N 0.869 121.151 120.200 0.136 0.000 2.342 18 E HA 0.052 4.402 4.350 0.000 0.000 0.257 18 E C 0.980 177.657 176.600 0.130 0.000 1.150 18 E CA 0.413 56.920 56.400 0.177 0.000 0.926 18 E CB 1.118 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 0.806 116.574 115.700 0.113 0.000 2.370 19 S HA -0.215 4.255 4.470 0.000 0.000 0.226 19 S C 1.103 175.738 174.600 0.058 0.000 1.033 19 S CA 1.683 59.931 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 0.982 121.412 120.400 0.050 0.000 2.371 20 D HA 0.216 4.856 4.640 0.000 0.000 0.234 20 D C 1.413 177.730 176.300 0.028 0.000 1.049 20 D CA 0.668 54.688 54.000 0.033 0.000 0.907 20 D CB -0.922 39.892 40.800 0.024 0.000 0.891 20 D HN 0.664 nan 8.370 nan 0.000 0.531 21 G N 0.144 108.970 108.800 0.042 0.000 2.205 21 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 21 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 21 G C 0.527 175.445 174.900 0.030 0.000 0.980 21 G CA 0.604 45.729 45.100 0.043 0.000 0.632 21 G HN 0.814 nan 8.290 nan 0.000 0.533 22 T N -0.262 114.291 114.554 -0.002 0.000 2.901 22 T HA 0.592 4.942 4.350 0.000 0.000 0.301 22 T C 0.546 175.175 174.700 -0.118 0.000 1.012 22 T CA -0.353 61.714 62.100 -0.055 0.000 1.135 22 T CB 1.553 70.375 68.868 -0.077 0.000 0.936 22 T HN 0.486 nan 8.240 nan 0.000 0.539 23 I N 2.547 123.015 120.570 -0.170 0.000 2.325 23 I HA 0.348 4.518 4.170 0.000 0.000 0.291 23 I C 0.358 176.092 176.117 -0.638 0.000 1.019 23 I CA -0.868 60.195 61.300 -0.395 0.000 1.302 23 I CB 1.043 38.894 38.000 -0.248 0.000 1.401 23 I HN 0.456 nan 8.210 nan 0.000 0.485 24 K N 5.256 125.041 120.400 -1.024 0.000 2.138 24 K HA 0.523 4.843 4.320 0.000 0.000 0.263 24 K C -0.845 175.051 176.600 -1.173 0.000 0.965 24 K CA -0.529 55.047 56.287 -1.185 0.000 0.868 24 K CB 1.369 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 1.143 120.488 119.800 -0.758 0.000 2.356 25 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 25 Q C -1.475 174.311 176.000 -0.356 0.000 1.058 25 Q CA -0.911 54.566 55.803 -0.543 0.000 0.802 25 Q CB 2.176 30.544 28.738 -0.616 0.000 1.303 25 Q HN 0.575 nan 8.270 nan 0.000 0.444 26 H N 1.270 120.230 119.070 -0.183 0.000 2.961 26 H HA 0.675 5.231 4.556 0.000 0.000 0.371 26 H C -1.966 173.708 175.328 0.577 0.000 1.190 26 H CA -0.689 55.412 56.048 0.088 0.000 1.138 26 H CB 1.381 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 3.095 123.711 120.570 0.076 0.000 2.499 27 I HA 0.451 4.621 4.170 0.000 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 1.356 39.501 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 5.144 4.470 0.000 0.000 0.299 28 S C -2.770 171.907 174.600 0.129 0.000 1.105 28 S CA -1.490 56.708 58.200 -0.004 0.000 1.018 28 S CB 1.892 65.151 63.200 0.099 0.000 1.021 28 S HN 0.455 nan 8.310 nan 0.000 0.483 29 P HA 0.232 nan 4.420 nan 0.000 0.276 29 P C -0.982 176.495 177.300 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 32.272 31.700 0.296 0.000 1.035 30 N N 0.540 119.347 118.700 0.178 0.000 3.229 30 N HA 0.120 4.860 4.740 0.000 0.000 0.275 30 N C -1.181 174.445 175.510 0.194 0.000 1.225 30 N CA -0.151 53.075 53.050 0.294 0.000 1.119 30 N CB -0.781 37.688 38.487 -0.030 0.000 1.392 30 N HN 0.074 nan 8.380 nan 0.000 0.520 31 S N 2.563 118.276 115.700 0.023 0.000 2.653 31 S HA 0.530 5.000 4.470 0.000 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 -0.083 62.845 63.200 -0.455 0.000 1.029 31 S HN 0.341 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 5.144 4.527 0.000 0.000 0.314 32 F C -0.143 175.723 175.800 0.108 0.000 1.096 32 F CA -1.125 56.910 58.000 0.058 0.000 0.953 32 F CB 1.731 40.830 39.000 0.164 0.000 1.345 32 F HN 0.286 nan 8.300 nan 0.000 0.468 33 K N -0.153 120.457 120.400 0.351 0.000 2.477 33 K HA 0.615 4.935 4.320 0.000 0.000 0.255 33 K C -0.847 175.912 176.600 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 1.545 122.120 120.500 0.124 0.000 4.902 34 R HA 0.050 4.390 4.340 0.000 0.000 0.201 34 R C -0.792 175.430 176.300 -0.130 0.000 2.020 34 R CA 0.242 56.283 56.100 -0.100 0.000 1.674 34 R CB -0.428 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 -0.101 120.089 120.200 -0.017 0.000 2.401 35 E HA 0.058 4.408 4.350 0.000 0.000 0.283 35 E C -1.191 175.523 176.600 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 30.449 29.700 -0.003 0.000 1.222 35 E HN -0.000 nan 8.360 nan 0.000 0.429 36 W N 1.780 123.097 121.300 0.028 0.000 2.158 36 W HA 0.478 5.138 4.660 0.000 0.000 0.339 36 W C 0.395 176.926 176.519 0.021 0.000 1.294 36 W CA -0.373 56.997 57.345 0.041 0.000 1.231 36 W CB 0.635 30.101 29.460 0.011 0.000 1.143 36 W HN 0.548 nan 8.180 nan 0.000 0.571 37 A N 3.053 126.013 122.820 0.233 0.000 2.290 37 A HA 0.573 4.893 4.320 0.000 0.000 0.310 37 A C -0.574 177.012 177.584 0.004 0.000 1.202 37 A CA -0.704 51.394 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 4.883 4.120 0.000 0.000 0.279 38 V C 0.097 175.999 176.094 -0.320 0.000 1.045 38 V CA 0.001 62.170 62.300 -0.219 0.000 0.938 38 V CB 1.132 32.781 31.823 -0.289 0.000 0.986 38 V HN 0.965 nan 8.190 nan 0.000 0.467 39 S N 3.866 119.337 115.700 -0.382 0.000 2.561 39 S HA 0.644 5.114 4.470 0.000 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 1.078 64.178 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 4.907 4.527 0.000 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 3.709 3.960 0.000 0.000 0.194 41 G HA3 -0.251 3.709 3.960 0.000 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 0.498 120.919 120.400 0.036 0.000 2.423 42 D HA 0.180 4.820 4.640 0.000 0.000 0.212 42 D C 0.997 177.303 176.300 0.010 0.000 1.060 42 D CA 0.642 54.655 54.000 0.022 0.000 0.872 42 D CB 0.030 40.850 40.800 0.034 0.000 1.012 42 D HN 0.641 nan 8.370 nan 0.000 0.503 43 K N 0.587 120.988 120.400 0.002 0.000 2.185 43 K HA 0.304 4.624 4.320 0.000 0.000 0.269 43 K C -0.438 176.136 176.600 -0.044 0.000 0.987 43 K CA -0.948 55.337 56.287 -0.003 0.000 0.865 43 K CB 2.164 34.672 32.500 0.013 0.000 1.090 43 K HN -0.162 nan 8.250 nan 0.000 0.450 44 K N 3.450 123.821 120.400 -0.047 0.000 2.297 44 K HA 0.133 4.453 4.320 0.000 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 0.883 33.300 32.500 -0.138 0.000 1.019 44 K HN 0.634 nan 8.250 nan 0.000 0.475 45 V N 1.282 121.025 119.914 -0.286 0.000 2.815 45 V HA 0.618 4.738 4.120 0.000 0.000 0.314 45 V C -1.026 174.793 176.094 -0.459 0.000 1.064 45 V CA -1.004 61.179 62.300 -0.195 0.000 0.952 45 V CB 1.251 33.007 31.823 -0.112 0.000 1.020 45 V HN 0.596 nan 8.190 nan 0.000 0.439 46 F N 1.901 121.873 119.950 0.036 0.000 2.366 46 F HA 0.535 5.063 4.527 0.000 0.000 0.366 46 F C 0.262 175.952 175.800 -0.183 0.000 1.096 46 F CA -0.375 57.581 58.000 -0.074 0.000 1.060 46 F CB 0.919 40.089 39.000 0.283 0.000 1.282 46 F HN 0.574 nan 8.300 nan 0.000 0.450 47 N N 3.167 121.660 118.700 -0.345 0.000 2.446 47 N HA 0.412 5.152 4.740 0.000 0.000 0.265 47 N C -1.295 174.049 175.510 -0.276 0.000 0.975 47 N CA -0.605 52.243 53.050 -0.336 0.000 0.928 47 N CB 1.239 39.130 38.487 -0.993 0.000 1.160 47 N HN 0.376 nan 8.380 nan 0.000 0.495 48 Y N 0.293 120.895 120.300 0.503 0.000 2.534 48 Y HA 0.558 5.108 4.550 0.000 0.000 0.329 48 Y C 0.368 176.671 175.900 0.671 0.000 1.154 48 Y CA -0.777 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 2.730 117.659 114.554 0.625 0.000 2.937 49 T HA 0.238 4.588 4.350 0.000 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 3.035 124.459 121.223 0.336 0.000 2.379 50 L HA 0.402 4.743 4.340 0.000 0.000 0.190 50 L C 1.368 178.313 176.870 0.124 0.000 1.111 50 L CA 1.549 56.505 54.840 0.194 0.000 0.820 50 L CB -0.240 41.899 42.059 0.133 0.000 1.046 50 L HN 0.640 nan 8.230 nan 0.000 0.485 51 N N -2.290 116.492 118.700 0.137 0.000 2.612 51 N HA 0.069 4.809 4.740 0.000 0.000 0.224 51 N C 1.294 176.838 175.510 0.057 0.000 1.051 51 N CA 0.723 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 4.058 3.960 0.000 0.000 0.169 52 G HA3 0.098 4.058 3.960 0.000 0.000 0.169 52 G C -0.313 174.559 174.900 -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 1.362 121.537 120.200 -0.041 0.000 2.349 53 E HA 0.451 4.801 4.350 0.000 0.000 0.265 53 E C 0.351 176.819 176.600 -0.220 0.000 1.064 53 E CA -0.314 55.965 56.400 -0.201 0.000 0.886 53 E CB 0.831 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 1.317 120.845 119.800 -0.452 0.000 2.245 54 Q HA 0.541 4.881 4.340 0.000 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 29.161 28.738 -1.326 0.000 1.272 54 Q HN 0.432 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 5.154 4.550 0.000 0.000 0.342 55 Y C -0.464 175.829 175.900 0.656 0.000 1.058 55 Y CA -0.635 57.714 58.100 0.416 0.000 1.055 55 Y CB 2.837 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 0.629 116.792 115.700 0.772 0.000 2.537 56 S HA 0.592 5.062 4.470 0.000 0.000 0.270 56 S C -1.432 173.523 174.600 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 2.993 123.148 119.950 0.341 0.000 2.410 57 F HA 0.614 5.141 4.527 0.000 0.000 0.334 57 F C 0.048 175.789 175.800 -0.098 0.000 1.134 57 F CA 0.681 58.520 58.000 -0.270 0.000 1.227 57 F CB 0.578 39.257 39.000 -0.534 0.000 1.194 57 F HN 0.935 nan 8.300 nan 0.000 0.571 58 D N 4.582 124.190 120.400 -1.320 0.000 2.951 58 D HA 0.039 4.679 4.640 0.000 0.000 0.262 58 D C -3.363 172.554 176.300 -0.637 0.000 1.110 58 D CA -1.174 52.382 54.000 -0.739 0.000 0.724 58 D CB 1.569 42.237 40.800 -0.219 0.000 1.516 58 D HN 0.249 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 -0.296 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 4.545 4.170 0.000 0.000 0.259 60 I C 0.382 176.475 176.117 -0.041 0.000 1.247 60 I CA -0.942 60.330 61.300 -0.046 0.000 0.812 60 I CB 0.031 38.006 38.000 -0.041 0.000 1.672 60 I HN 0.027 nan 8.210 nan 0.000 0.819 61 S N 1.738 117.422 115.700 -0.027 0.000 2.523 61 S HA 0.378 4.848 4.470 0.000 0.000 0.275 61 S C -2.402 172.172 174.600 -0.044 0.000 1.281 61 S CA -1.266 56.916 58.200 -0.029 0.000 1.050 61 S CB 0.354 63.547 63.200 -0.011 0.000 0.937 61 S HN 0.513 nan 8.310 nan 0.000 0.492 62 P HA 0.360 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 -0.210 118.528 118.700 0.063 0.000 2.258 69 N HA 0.084 4.824 4.740 0.000 0.000 0.183 69 N C 1.689 177.280 175.510 0.134 0.000 1.029 69 N CA 0.868 53.952 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 -0.176 3.994 4.170 0.000 0.000 0.243 70 I C 2.254 178.458 176.117 0.146 0.000 1.085 70 I CA 1.264 62.636 61.300 0.121 0.000 1.347 70 I CB -0.858 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 4.042 4.320 0.000 0.000 0.220 71 A C 2.225 179.894 177.584 0.141 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 -0.204 4.456 4.660 -0.000 0.000 0.289 72 W C 2.025 178.426 176.519 -0.195 0.000 1.215 72 W CA 1.898 59.188 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 -0.864 118.759 119.800 -0.295 0.000 2.291 73 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 73 Q C 0.593 176.019 176.000 -0.955 0.000 0.976 73 Q CA 1.365 56.748 55.803 -0.700 0.000 0.875 73 Q CB -0.622 27.670 28.738 -0.745 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 4.756 4.550 0.000 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 38.578 38.460 -0.167 0.000 1.190 74 Y HN -0.089 nan 8.280 nan 0.000 0.535 75 S N -1.282 114.221 115.700 -0.328 0.000 2.672 75 S HA 0.180 4.650 4.470 0.000 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 1.384 64.427 63.200 -0.262 0.000 0.998 75 S HN 0.121 nan 8.310 nan 0.000 0.542 76 D N 0.748 120.990 120.400 -0.263 0.000 2.178 76 D HA -0.049 4.591 4.640 0.000 0.000 0.202 76 D C 1.903 177.883 176.300 -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 40.245 40.800 -0.146 0.000 0.953 76 D HN 0.361 nan 8.370 nan 0.000 0.478 77 V N 1.029 120.631 119.914 -0.520 0.000 2.358 77 V HA -0.249 3.871 4.120 0.000 0.000 0.246 77 V C 2.171 177.923 176.094 -0.571 0.000 1.047 77 V CA 1.665 63.623 62.300 -0.571 0.000 1.035 77 V CB -0.723 31.012 31.823 -0.147 0.000 0.658 77 V HN 0.188 nan 8.190 nan 0.000 0.452 78 N N 0.828 119.058 118.700 -0.783 0.000 2.036 78 N HA -0.198 4.542 4.740 0.000 0.000 0.195 78 N C 1.600 176.792 175.510 -0.530 0.000 1.037 78 N CA 2.123 54.563 53.050 -1.015 0.000 0.855 78 N CB -0.373 37.277 38.487 -1.394 0.000 1.033 78 N HN 0.247 nan 8.380 nan 0.000 0.423 79 V N -0.152 119.471 119.914 -0.485 0.000 2.287 79 V HA -0.224 3.896 4.120 0.000 0.000 0.248 79 V C 2.367 178.372 176.094 -0.150 0.000 1.053 79 V CA 1.699 63.865 62.300 -0.222 0.000 1.027 79 V CB -0.659 31.035 31.823 -0.215 0.000 0.646 79 V HN 0.258 nan 8.190 nan 0.000 0.447 80 V N 0.368 120.033 119.914 -0.415 0.000 2.343 80 V HA -0.252 3.868 4.120 0.000 0.000 0.247 80 V C 2.719 178.425 176.094 -0.647 0.000 1.051 80 V CA 2.028 63.956 62.300 -0.619 0.000 1.036 80 V CB -1.219 30.048 31.823 -0.926 0.000 0.654 80 V HN 0.562 nan 8.190 nan 0.000 0.451 81 A N -0.414 122.010 122.820 -0.659 0.000 1.972 81 A HA -0.134 4.186 4.320 0.000 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 -0.700 119.205 119.914 -0.016 0.000 2.283 82 V HA -0.203 3.917 4.120 0.000 0.000 0.243 82 V C 2.430 178.453 176.094 -0.118 0.000 1.039 82 V CA 1.887 64.167 62.300 -0.034 0.000 1.016 82 V CB -0.978 30.823 31.823 -0.037 0.000 0.650 82 V HN 0.636 nan 8.190 nan 0.000 0.449 83 H N -0.622 118.388 119.070 -0.101 0.000 2.319 83 H HA -0.216 4.340 4.556 0.000 0.000 0.297 83 H C 2.377 177.667 175.328 -0.063 0.000 1.097 83 H CA 2.179 58.165 56.048 -0.104 0.000 1.285 83 H CB -0.433 29.287 29.762 -0.071 0.000 1.368 83 H HN 0.530 nan 8.280 nan 0.000 0.495 84 H N 0.696 119.768 119.070 0.004 0.000 2.352 84 H HA -0.103 4.453 4.556 0.000 0.000 0.299 84 H C 2.112 177.450 175.328 0.017 0.000 1.097 84 H CA 1.391 57.493 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 1.132 124.001 122.820 0.082 0.000 1.933 85 A HA -0.105 4.215 4.320 0.000 0.000 0.218 85 A C 2.853 180.378 177.584 -0.099 0.000 1.175 85 A CA 1.196 53.274 52.037 0.069 0.000 0.628 85 A CB -0.758 18.311 19.000 0.115 0.000 0.814 85 A HN 0.414 nan 8.150 nan 0.000 0.444 86 L N -0.867 120.162 121.223 -0.324 0.000 2.005 86 L HA -0.156 4.184 4.340 0.000 0.000 0.207 86 L C 2.548 179.040 176.870 -0.629 0.000 1.072 86 L CA 1.130 55.514 54.840 -0.759 0.000 0.744 86 L CB -0.575 40.704 42.059 -1.300 0.000 0.895 86 L HN 0.352 nan 8.230 nan 0.000 0.433 87 L N -0.375 120.689 121.223 -0.265 0.000 2.127 87 L HA -0.195 4.145 4.340 0.000 0.000 0.211 87 L C 2.348 179.186 176.870 -0.053 0.000 1.089 87 L CA 1.829 56.731 54.840 0.104 0.000 0.757 87 L CB -0.734 41.455 42.059 0.217 0.000 0.899 87 L HN 0.466 nan 8.230 nan 0.000 0.434 88 T N -4.999 109.405 114.554 -0.251 0.000 3.145 88 T HA 0.048 4.398 4.350 0.000 0.000 0.255 88 T C 1.662 176.126 174.700 -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 0.535 115.926 115.700 -0.514 0.000 2.461 89 S HA 0.378 4.848 4.470 0.000 0.000 0.228 89 S C 2.096 176.477 174.600 -0.366 0.000 1.005 89 S CA 0.719 58.428 58.200 -0.819 0.000 0.942 89 S CB -0.666 62.139 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 2.232 90 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 90 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 90 G C -0.008 174.890 174.900 -0.004 0.000 0.996 90 G CA 0.016 45.092 45.100 -0.040 0.000 0.626 90 G HN 0.506 nan 8.290 nan 0.000 0.509 91 L N 3.091 124.255 121.223 -0.100 0.000 2.461 91 L HA 0.344 4.684 4.340 0.000 0.000 0.272 91 L C -1.090 175.830 176.870 0.084 0.000 1.197 91 L CA -1.400 53.395 54.840 -0.075 0.000 0.836 91 L CB 0.425 42.298 42.059 -0.311 0.000 1.105 91 L HN 0.085 nan 8.230 nan 0.000 0.477 92 P HA 0.089 nan 4.420 nan 0.000 0.279 92 P C -0.642 176.452 177.300 -0.343 0.000 1.239 92 P CA -0.382 62.664 63.100 -0.091 0.000 0.789 92 P CB 1.052 32.708 31.700 -0.073 0.000 0.933 93 V N 3.251 122.806 119.914 -0.599 0.000 2.617 93 V HA 0.205 4.325 4.120 0.000 0.000 0.304 93 V C 1.103 176.713 176.094 -0.806 0.000 1.040 93 V CA 1.168 62.682 62.300 -1.310 0.000 1.149 93 V CB -0.320 31.064 31.823 -0.731 0.000 0.914 93 V HN 0.994 nan 8.190 nan 0.000 0.487 94 S N 2.863 118.059 115.700 -0.841 0.000 2.683 94 S HA 0.455 4.925 4.470 0.000 0.000 0.269 94 S C -1.058 173.486 174.600 -0.093 0.000 1.165 94 S CA -1.169 56.856 58.200 -0.292 0.000 0.840 94 S CB 1.337 64.438 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 4.907 4.350 0.000 0.000 0.272 95 E C -0.562 176.057 176.600 0.032 0.000 1.036 95 E CA -0.623 55.787 56.400 0.017 0.000 0.864 95 E CB 1.462 31.163 29.700 0.001 0.000 1.035 95 E HN 0.671 nan 8.360 nan 0.000 0.408 96 V N -0.476 119.458 119.914 0.034 0.000 2.971 96 V HA 0.448 4.568 4.120 0.000 0.000 0.309 96 V C -1.013 175.038 176.094 -0.070 0.000 1.130 96 V CA -1.204 61.090 62.300 -0.011 0.000 0.964 96 V CB 2.292 34.112 31.823 -0.005 0.000 1.029 96 V HN 0.441 nan 8.190 nan 0.000 0.427 97 D N 3.024 123.364 120.400 -0.100 0.000 2.163 97 D HA 0.752 5.392 4.640 0.000 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 -2.279 118.130 120.570 -0.268 0.000 2.934 98 I HA 0.677 4.847 4.170 0.000 0.000 0.306 98 I C -1.231 174.690 176.117 -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 -0.431 0.000 1.227 98 I HN -0.041 nan 8.210 nan 0.000 0.434 99 V N 3.403 123.111 119.914 -0.343 0.000 2.483 99 V HA 0.465 4.585 4.120 0.000 0.000 0.297 99 V C 0.207 176.230 176.094 -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 -0.146 0.000 0.995 99 V HN 1.133 nan 8.190 nan 0.000 0.424 100 C N 2.514 121.771 119.300 -0.071 0.000 2.803 100 C HA 1.032 5.492 4.460 0.000 0.000 0.389 100 C C 0.494 175.517 174.990 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 -1.119 113.481 114.554 0.075 0.000 2.907 101 T HA 0.652 5.002 4.350 0.000 0.000 0.292 101 T C -0.605 174.141 174.700 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 1.713 122.990 121.223 0.090 0.000 3.255 102 L HA 0.463 4.803 4.340 0.000 0.000 0.293 102 L C -2.694 174.234 176.870 0.098 0.000 1.302 102 L CA -1.024 53.862 54.840 0.078 0.000 0.977 102 L CB 0.885 43.006 42.059 0.103 0.000 1.390 102 L HN 0.624 nan 8.230 nan 0.000 0.588 103 P HA 0.030 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 62.431 63.100 0.100 0.000 1.565 103 P CB 1.485 33.239 31.700 0.090 0.000 3.619 104 L N -0.071 121.245 121.223 0.155 0.000 2.042 104 L HA -0.177 4.163 4.340 0.000 0.000 0.210 104 L C 2.050 179.090 176.870 0.284 0.000 1.076 104 L CA 2.805 57.796 54.840 0.252 0.000 0.749 104 L CB -0.798 41.387 42.059 0.211 0.000 0.893 104 L HN 0.618 nan 8.230 nan 0.000 0.432 105 T N -4.752 109.913 114.554 0.185 0.000 3.148 105 T HA -0.006 4.344 4.350 0.000 0.000 0.253 105 T C 1.515 176.292 174.700 0.128 0.000 1.134 105 T CA 0.332 62.524 62.100 0.152 0.000 1.051 105 T CB 0.108 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 0.224 120.502 120.200 0.131 0.000 2.162 106 E HA 0.131 4.481 4.350 0.000 0.000 0.193 106 E C 1.539 178.175 176.600 0.060 0.000 0.953 106 E CA 0.429 56.884 56.400 0.092 0.000 0.849 106 E CB -0.409 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 0.030 120.298 120.300 -0.053 0.000 2.242 107 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 107 Y C 0.185 175.869 175.900 -0.359 0.000 1.137 107 Y CA 1.167 59.131 58.100 -0.227 0.000 1.181 107 Y CB 0.259 38.521 38.460 -0.329 0.000 0.989 107 Y HN -0.094 nan 8.280 nan 0.000 0.527 108 Y N 0.984 121.399 120.300 0.191 0.000 2.393 108 Y HA 0.261 4.811 4.550 0.000 0.000 0.341 108 Y C 0.083 176.015 175.900 0.054 0.000 0.988 108 Y CA -1.584 56.586 58.100 0.117 0.000 1.078 108 Y CB 0.766 39.322 38.460 0.159 0.000 1.203 108 Y HN 0.080 nan 8.280 nan 0.000 0.453 109 D N 0.913 121.425 120.400 0.187 0.000 2.433 109 D HA 0.108 4.748 4.640 0.000 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 -0.589 119.945 120.500 0.056 0.000 2.185 110 R HA -0.150 4.190 4.340 0.000 0.000 0.247 110 R C 0.279 176.595 176.300 0.027 0.000 1.159 110 R CA 1.242 57.360 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 1.024 119.747 118.700 0.039 0.000 2.276 111 N HA 0.007 4.747 4.740 0.000 0.000 0.212 111 N C -0.591 174.942 175.510 0.038 0.000 1.127 111 N CA 0.099 53.166 53.050 0.030 0.000 0.834 111 N CB 0.476 38.980 38.487 0.029 0.000 1.014 111 N HN 0.184 nan 8.380 nan 0.000 0.491 112 N N 0.971 119.706 118.700 0.059 0.000 2.747 112 N HA -0.160 4.580 4.740 0.000 0.000 0.249 112 N C -0.833 174.779 175.510 0.170 0.000 1.107 112 N CA 0.803 53.869 53.050 0.027 0.000 0.707 112 N CB -1.035 37.382 38.487 -0.117 0.000 1.054 112 N HN 0.392 nan 8.380 nan 0.000 0.555 113 Q N 0.233 120.169 119.800 0.227 0.000 2.271 113 Q HA 0.408 4.748 4.340 0.000 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 1.271 30.069 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 0.011 177.194 177.300 -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 32.341 31.700 -0.231 0.000 0.823 115 N N 1.741 120.261 118.700 -0.300 0.000 2.443 115 N HA 0.272 5.012 4.740 0.000 0.000 0.294 115 N C 0.677 176.050 175.510 -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 39.065 38.487 -0.137 0.000 1.122 115 N HN 0.224 nan 8.380 nan 0.000 0.569 116 T N -0.320 114.199 114.554 -0.058 0.000 3.254 116 T HA 0.146 4.496 4.350 0.000 0.000 0.267 116 T C 1.233 175.909 174.700 -0.041 0.000 0.946 116 T CA -0.106 61.965 62.100 -0.047 0.000 0.991 116 T CB 0.260 69.103 68.868 -0.042 0.000 1.205 116 T HN 0.421 nan 8.240 nan 0.000 0.494 117 E N 2.224 122.394 120.200 -0.050 0.000 2.058 117 E HA -0.136 4.214 4.350 0.000 0.000 0.194 117 E C 1.879 178.429 176.600 -0.084 0.000 0.997 117 E CA 1.201 57.561 56.400 -0.068 0.000 0.801 117 E CB -0.086 29.567 29.700 -0.079 0.000 0.746 117 E HN 0.241 nan 8.360 nan 0.000 0.450 118 N N 0.727 119.388 118.700 -0.065 0.000 2.120 118 N HA -0.110 4.630 4.740 0.000 0.000 0.188 118 N C 1.901 177.461 175.510 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 1.295 121.893 120.570 0.047 0.000 2.179 119 I HA -0.198 3.972 4.170 0.000 0.000 0.242 119 I C 1.887 178.036 176.117 0.053 0.000 1.088 119 I CA 1.092 62.427 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 4.166 4.350 0.000 0.000 0.192 120 E C 2.128 178.732 176.600 0.006 0.000 0.983 120 E CA 0.718 57.122 56.400 0.008 0.000 0.818 120 E CB -0.349 29.343 29.700 -0.014 0.000 0.758 120 E HN 0.438 nan 8.360 nan 0.000 0.467 121 R N 0.871 121.360 120.500 -0.018 0.000 2.092 121 R HA -0.099 4.241 4.340 0.000 0.000 0.231 121 R C 2.156 178.507 176.300 0.085 0.000 1.119 121 R CA 0.970 57.040 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 4.190 4.320 0.000 0.000 0.209 122 K C 1.885 178.539 176.600 0.091 0.000 1.048 122 K CA 1.646 58.037 56.287 0.174 0.000 0.930 122 K CB -0.131 32.476 32.500 0.178 0.000 0.714 122 K HN 0.189 nan 8.250 nan 0.000 0.438 123 K N 0.106 120.582 120.400 0.125 0.000 2.009 123 K HA -0.124 4.196 4.320 0.000 0.000 0.210 123 K C 2.137 178.802 176.600 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 32.293 32.500 0.093 0.000 0.714 123 K HN 0.150 nan 8.250 nan 0.000 0.440 124 A N 1.808 124.649 122.820 0.036 0.000 2.032 124 A HA -0.261 4.059 4.320 0.000 0.000 0.221 124 A C 1.911 179.465 177.584 -0.049 0.000 1.165 124 A CA 1.998 54.035 52.037 0.001 0.000 0.645 124 A CB -0.706 18.282 19.000 -0.019 0.000 0.807 124 A HN 0.318 nan 8.150 nan 0.000 0.453 125 N N -0.625 117.989 118.700 -0.142 0.000 2.104 125 N HA -0.121 4.619 4.740 0.000 0.000 0.190 125 N C 0.989 176.271 175.510 -0.380 0.000 1.024 125 N CA 1.571 54.426 53.050 -0.324 0.000 0.853 125 N CB -0.493 37.675 38.487 -0.531 0.000 1.008 125 N HN 0.485 nan 8.380 nan 0.000 0.424 126 F N -0.683 119.237 119.950 -0.051 0.000 2.816 126 F HA 0.169 4.696 4.527 0.000 0.000 0.302 126 F C 1.729 177.529 175.800 0.000 0.000 1.178 126 F CA -0.054 57.920 58.000 -0.042 0.000 1.421 126 F CB 0.182 39.136 39.000 -0.076 0.000 1.114 126 F HN -0.106 nan 8.300 nan 0.000 0.573 127 R N 1.025 121.581 120.500 0.093 0.000 2.297 127 R HA 0.086 4.426 4.340 0.000 0.000 0.197 127 R C 0.176 176.507 176.300 0.052 0.000 0.943 127 R CA 0.184 56.328 56.100 0.073 0.000 1.038 127 R CB -0.258 30.065 30.300 0.038 0.000 0.957 127 R HN 0.063 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 4.400 4.320 0.000 0.000 0.282 128 K C -0.369 176.262 176.600 0.051 0.000 1.035 128 K CA 0.129 56.426 56.287 0.017 0.000 0.973 128 K CB 0.808 33.288 32.500 -0.033 0.000 0.957 128 K HN -0.059 nan 8.250 nan 0.000 0.474 129 K N 3.013 123.437 120.400 0.040 0.000 2.322 129 K HA 0.246 4.566 4.320 0.000 0.000 0.283 129 K C -0.133 176.482 176.600 0.024 0.000 1.042 129 K CA -0.072 56.238 56.287 0.039 0.000 0.958 129 K CB 0.656 33.180 32.500 0.040 0.000 0.984 129 K HN 0.488 nan 8.250 nan 0.000 0.473 130 I N 1.578 122.134 120.570 -0.024 0.000 2.785 130 I HA 0.356 4.526 4.170 0.000 0.000 0.302 130 I C -0.832 175.297 176.117 0.020 0.000 1.069 130 I CA -0.373 60.906 61.300 -0.035 0.000 1.045 130 I CB 2.223 40.064 38.000 -0.265 0.000 1.236 130 I HN 0.791 nan 8.210 nan 0.000 0.429 131 T N 4.407 119.043 114.554 0.137 0.000 2.909 131 T HA 0.579 4.929 4.350 0.000 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 2.312 123.598 121.223 0.104 0.000 2.322 132 L HA 0.640 4.980 4.340 0.000 0.000 0.281 132 L C -0.715 176.080 176.870 -0.126 0.000 1.014 132 L CA -0.580 54.244 54.840 -0.027 0.000 0.815 132 L CB 1.288 43.358 42.059 0.018 0.000 1.247 132 L HN 0.702 nan 8.230 nan 0.000 0.421 133 N N 3.604 122.135 118.700 -0.282 0.000 2.468 133 N HA 0.390 5.130 4.740 0.000 0.000 0.265 133 N C 0.793 176.140 175.510 -0.272 0.000 1.199 133 N CA 1.020 53.864 53.050 -0.344 0.000 0.928 133 N CB 0.753 38.854 38.487 -0.643 0.000 1.059 133 N HN 0.900 nan 8.380 nan 0.000 0.467 134 G N 0.811 109.495 108.800 -0.193 0.000 2.295 134 G HA2 0.024 3.984 3.960 0.000 0.000 0.287 134 G HA3 0.024 3.984 3.960 0.000 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 -1.510 107.234 108.800 -0.094 0.000 2.368 135 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 135 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 135 G C -1.827 173.060 174.900 -0.022 0.000 1.467 135 G CA -0.137 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 -0.199 120.196 120.400 -0.007 0.000 2.198 136 D HA 0.699 5.340 4.640 0.000 0.000 0.247 136 D C -0.071 176.262 176.300 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 1.233 115.838 114.554 0.085 0.000 2.945 137 T HA 0.385 4.735 4.350 0.000 0.000 0.286 137 T C 0.301 175.124 174.700 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 1.372 121.424 119.950 0.168 0.000 2.485 138 F HA 0.316 4.843 4.527 0.000 0.000 0.327 138 F C 1.483 177.379 175.800 0.159 0.000 1.203 138 F CA -0.261 57.808 58.000 0.114 0.000 1.295 138 F CB 0.290 39.323 39.000 0.055 0.000 1.191 138 F HN 0.344 nan 8.300 nan 0.000 0.588 139 T N 3.408 118.112 114.554 0.250 0.000 2.842 139 T HA 0.438 4.788 4.350 0.000 0.000 0.308 139 T C 0.009 174.783 174.700 0.124 0.000 1.041 139 T CA -0.438 61.766 62.100 0.172 0.000 0.964 139 T CB 0.057 68.974 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 4.294 4.170 0.000 0.000 0.293 140 I C 1.142 177.268 176.117 0.015 0.000 1.101 140 I CA -0.348 60.957 61.300 0.008 0.000 1.334 140 I CB 0.400 38.375 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 4.453 4.320 0.000 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 0.733 121.110 120.400 -0.040 0.000 2.414 142 D HA 0.128 4.768 4.640 0.000 0.000 0.242 142 D C -1.176 175.075 176.300 -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 5.006 124.886 119.914 -0.057 0.000 2.447 143 V HA 0.293 4.413 4.120 0.000 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 1.579 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 3.119 123.517 120.400 -0.004 0.000 2.118 144 K HA 0.789 5.109 4.320 0.000 0.000 0.254 144 K C -0.780 175.856 176.600 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 2.801 122.775 119.914 0.099 0.000 2.604 145 V HA 0.504 4.624 4.120 0.000 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 5.754 125.388 119.600 0.056 0.000 2.591 146 M HA 0.530 5.010 4.480 0.000 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 3.154 35.693 32.600 -0.102 0.000 1.728 146 M HN 0.396 nan 8.290 nan 0.000 0.458 147 P HA 0.124 nan 4.420 nan 0.000 0.274 147 P C -0.561 176.586 177.300 -0.255 0.000 1.246 147 P CA 0.053 62.678 63.100 -0.792 0.000 0.795 147 P CB 1.099 32.326 31.700 -0.788 0.000 1.006 148 E N 0.184 120.329 120.200 -0.091 0.000 2.014 148 E HA -0.112 4.238 4.350 0.000 0.000 0.190 148 E C 2.134 178.722 176.600 -0.019 0.000 0.980 148 E CA 1.163 57.545 56.400 -0.030 0.000 0.807 148 E CB -0.547 29.161 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 4.294 4.470 0.000 0.000 0.222 149 S C 2.102 176.695 174.600 -0.013 0.000 1.035 149 S CA 1.152 59.351 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 2.301 122.867 120.570 -0.006 0.000 2.113 150 I HA -0.184 3.986 4.170 0.000 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 36.116 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 1.433 178.736 177.300 0.004 0.000 1.150 151 P CA 1.970 65.046 63.100 -0.040 0.000 0.843 151 P CB -0.047 31.615 31.700 -0.063 0.000 0.787 152 A N -0.660 122.154 122.820 -0.010 0.000 2.014 152 A HA 0.036 4.356 4.320 0.000 0.000 0.218 152 A C 2.255 179.813 177.584 -0.043 0.000 1.163 152 A CA 1.752 53.777 52.037 -0.019 0.000 0.652 152 A CB -1.442 17.542 19.000 -0.026 0.000 0.808 152 A HN 0.313 nan 8.150 nan 0.000 0.449 153 G N -2.853 105.924 108.800 -0.039 0.000 3.088 153 G HA2 0.093 4.053 3.960 0.000 0.000 0.217 153 G HA3 0.093 4.053 3.960 0.000 0.000 0.217 153 G C 1.158 176.018 174.900 -0.068 0.000 1.159 153 G CA 0.566 45.611 45.100 -0.091 0.000 0.760 153 G HN 0.427 nan 8.290 nan 0.000 0.550 154 Y N 2.615 122.837 120.300 -0.129 0.000 2.097 154 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 154 Y C 2.720 178.537 175.900 -0.137 0.000 1.152 154 Y CA 2.235 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 -1.254 118.801 120.200 -0.241 0.000 2.333 155 E HA -0.128 4.222 4.350 0.000 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 29.021 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 4.000 4.120 0.000 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 -0.730 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 4.079 4.340 0.000 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 41.416 42.059 -0.131 0.000 0.899 157 L HN 0.398 nan 8.230 nan 0.000 0.434 158 Q N -0.141 119.412 119.800 -0.413 0.000 2.135 158 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 158 Q C 1.954 177.818 176.000 -0.227 0.000 0.981 158 Q CA 1.727 57.311 55.803 -0.365 0.000 0.856 158 Q CB -0.080 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 -0.230 119.834 120.200 -0.227 0.000 2.358 159 E HA -0.045 4.305 4.350 0.000 0.000 0.195 159 E C -0.314 176.199 176.600 -0.145 0.000 1.010 159 E CA -0.135 56.169 56.400 -0.160 0.000 0.856 159 E CB 0.282 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 1.459 122.569 121.223 -0.189 0.000 2.417 160 L HA 0.102 4.442 4.340 0.000 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 0.440 120.817 120.400 -0.037 0.000 2.345 161 D HA 0.053 4.693 4.640 0.000 0.000 0.247 161 D C 0.956 177.256 176.300 0.000 0.000 1.108 161 D CA -0.174 53.822 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 2.862 123.063 120.200 0.003 0.000 2.284 162 E HA -0.219 4.131 4.350 0.000 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 -0.164 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 4.387 4.340 0.000 0.000 0.211 163 L C 0.649 177.556 176.870 0.062 0.000 1.099 163 L CA 0.126 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 -0.088 nan 8.230 nan 0.000 0.455 164 D N 0.399 120.844 120.400 0.074 0.000 2.358 164 D HA 0.298 4.938 4.640 0.000 0.000 0.244 164 D C 0.089 176.460 176.300 0.118 0.000 1.163 164 D CA 0.223 54.299 54.000 0.127 0.000 0.945 164 D CB 1.359 42.263 40.800 0.175 0.000 1.152 164 D HN 0.014 nan 8.370 nan 0.000 0.451 165 S N 0.051 115.861 115.700 0.183 0.000 2.546 165 S HA 0.498 4.968 4.470 0.000 0.000 0.272 165 S C -1.084 173.643 174.600 0.212 0.000 1.140 165 S CA -1.028 57.267 58.200 0.159 0.000 0.920 165 S CB 1.329 64.629 63.200 0.166 0.000 1.083 165 S HN 0.274 nan 8.310 nan 0.000 0.476 166 L N 3.170 124.464 121.223 0.119 0.000 2.292 166 L HA 0.571 4.911 4.340 0.000 0.000 0.284 166 L C -0.676 176.226 176.870 0.053 0.000 1.065 166 L CA -0.799 54.106 54.840 0.107 0.000 0.806 166 L CB 1.106 43.163 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 4.789 4.340 0.000 0.000 0.288 167 L C -0.684 176.075 176.870 -0.184 0.000 1.035 167 L CA -0.193 54.529 54.840 -0.197 0.000 0.820 167 L CB 0.761 42.499 42.059 -0.535 0.000 1.204 167 L HN 0.610 nan 8.230 nan 0.000 0.424 168 I N 6.460 126.927 120.570 -0.171 0.000 2.321 168 I HA 0.354 4.524 4.170 0.000 0.000 0.291 168 I C -0.090 175.922 176.117 -0.174 0.000 0.998 168 I CA -0.368 60.849 61.300 -0.138 0.000 1.227 168 I CB 1.509 39.458 38.000 -0.086 0.000 1.368 168 I HN 0.438 nan 8.210 nan 0.000 0.466 169 I N 5.307 125.782 120.570 -0.157 0.000 2.354 169 I HA 0.229 4.399 4.170 0.000 0.000 0.286 169 I C -0.707 175.354 176.117 -0.092 0.000 1.007 169 I CA -0.369 60.843 61.300 -0.146 0.000 1.167 169 I CB 1.424 39.336 38.000 -0.148 0.000 1.320 169 I HN 0.503 nan 8.210 nan 0.000 0.458 170 D N 7.195 127.553 120.400 -0.071 0.000 2.392 170 D HA 0.322 4.962 4.640 0.000 0.000 0.228 170 D C -1.152 175.124 176.300 -0.040 0.000 1.074 170 D CA -0.437 53.534 54.000 -0.048 0.000 0.838 170 D CB 1.392 42.173 40.800 -0.031 0.000 1.067 170 D HN 0.240 nan 8.370 nan 0.000 0.511 171 L N 4.877 126.075 121.223 -0.043 0.000 2.272 171 L HA 0.703 5.043 4.340 0.000 0.000 0.284 171 L C 0.375 177.218 176.870 -0.045 0.000 1.045 171 L CA -0.154 54.662 54.840 -0.040 0.000 0.842 171 L CB 0.793 42.828 42.059 -0.041 0.000 1.224 171 L HN 0.444 nan 8.230 nan 0.000 0.430 172 G N 2.450 111.226 108.800 -0.041 0.000 2.583 172 G HA2 0.422 4.382 3.960 0.000 0.000 0.280 172 G HA3 0.422 4.382 3.960 0.000 0.000 0.280 172 G C 0.724 175.586 174.900 -0.063 0.000 1.376 172 G CA -0.171 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 -1.447 107.305 108.800 -0.081 0.000 2.408 173 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 173 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 173 G C 1.344 176.199 174.900 -0.076 0.000 1.150 173 G CA 2.159 47.204 45.100 -0.093 0.000 0.776 173 G HN 1.181 nan 8.290 nan 0.000 0.542 174 T N -2.860 111.657 114.554 -0.062 0.000 3.144 174 T HA 0.361 4.711 4.350 0.000 0.000 0.290 174 T C 0.436 175.125 174.700 -0.020 0.000 0.966 174 T CA 0.682 62.756 62.100 -0.044 0.000 0.907 174 T CB 0.505 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 5.090 4.350 0.000 0.000 0.299 175 T C -1.767 172.937 174.700 0.007 0.000 1.166 175 T CA -0.939 61.166 62.100 0.008 0.000 1.007 175 T CB 2.100 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 1.478 122.717 121.223 0.027 0.000 2.406 176 L HA 0.727 5.067 4.340 0.000 0.000 0.270 176 L C -1.890 175.012 176.870 0.053 0.000 0.982 176 L CA -0.252 54.599 54.840 0.017 0.000 0.843 176 L CB 1.470 43.529 42.059 -0.000 0.000 1.225 176 L HN 0.715 nan 8.230 nan 0.000 0.412 177 D N 5.917 126.341 120.400 0.040 0.000 2.375 177 D HA 0.596 5.236 4.640 0.000 0.000 0.247 177 D C -0.572 175.743 176.300 0.026 0.000 1.061 177 D CA 0.213 54.260 54.000 0.078 0.000 0.834 177 D CB 2.406 43.252 40.800 0.077 0.000 1.247 177 D HN 0.451 nan 8.370 nan 0.000 0.489 178 I N 1.137 121.740 120.570 0.055 0.000 2.509 178 I HA 0.415 4.586 4.170 0.000 0.000 0.293 178 I C -0.047 176.060 176.117 -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 -0.413 0.000 1.267 178 I HN 0.303 nan 8.210 nan 0.000 0.430 179 S N 4.495 120.134 115.700 -0.101 0.000 2.595 179 S HA 0.567 5.037 4.470 0.000 0.000 0.281 179 S C -1.095 173.510 174.600 0.008 0.000 1.117 179 S CA -0.816 57.423 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 4.970 4.340 0.000 0.000 0.270 180 Q C -1.888 174.176 176.000 0.107 0.000 1.023 180 Q CA -0.670 55.227 55.803 0.157 0.000 0.758 180 Q CB 1.599 30.546 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 0.064 0.000 2.495 181 V HA 0.422 4.542 4.120 0.000 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 1.678 33.511 31.823 0.016 0.000 0.988 181 V HN 0.869 nan 8.190 nan 0.000 0.432 182 M N 2.774 122.400 119.600 0.042 0.000 2.243 182 M HA 0.267 4.747 4.480 0.000 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 -0.002 3.958 3.960 0.000 0.000 0.233 183 G HA3 -0.002 3.958 3.960 0.000 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 0.375 120.748 120.400 -0.046 0.000 3.117 184 K HA -0.178 4.142 4.320 0.000 0.000 0.269 184 K C 0.919 177.549 176.600 0.049 0.000 1.098 184 K CA 0.476 56.752 56.287 -0.019 0.000 0.785 184 K CB -1.338 31.152 32.500 -0.017 0.000 1.242 184 K HN 0.619 nan 8.250 nan 0.000 0.491 185 L N 0.047 121.311 121.223 0.068 0.000 4.061 185 L HA -0.301 4.039 4.340 0.000 0.000 0.466 185 L C 0.861 177.770 176.870 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 -1.445 114.280 115.700 0.043 0.000 2.671 186 S HA 0.504 4.974 4.470 0.000 0.000 0.220 186 S C 0.739 175.357 174.600 0.031 0.000 0.951 186 S CA 0.189 58.411 58.200 0.036 0.000 0.932 186 S CB 0.867 64.084 63.200 0.028 0.000 0.777 186 S HN 0.932 nan 8.310 nan 0.000 0.508 187 G N 0.570 109.386 108.800 0.028 0.000 2.352 187 G HA2 0.309 4.269 3.960 0.000 0.000 0.303 187 G HA3 0.309 4.269 3.960 0.000 0.000 0.303 187 G C -1.470 173.429 174.900 -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 2.105 122.654 120.570 -0.035 0.000 2.307 188 I HA 0.265 4.435 4.170 0.000 0.000 0.289 188 I C 1.466 177.571 176.117 -0.020 0.000 1.021 188 I CA -0.406 60.858 61.300 -0.060 0.000 1.224 188 I CB 1.693 39.575 38.000 -0.197 0.000 1.376 188 I HN 0.559 nan 8.210 nan 0.000 0.470 189 S N 5.506 121.224 115.700 0.031 0.000 2.371 189 S HA 0.012 4.482 4.470 0.000 0.000 0.224 189 S C 0.628 175.260 174.600 0.053 0.000 1.029 189 S CA 1.204 59.437 58.200 0.055 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 -0.462 119.998 120.400 0.100 0.000 2.598 190 K HA 0.452 4.772 4.320 0.000 0.000 0.271 190 K C -2.197 174.535 176.600 0.221 0.000 0.947 190 K CA -0.545 55.802 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 3.120 123.788 120.570 0.164 0.000 2.533 191 I HA 0.321 4.491 4.170 0.000 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 4.969 125.451 120.300 0.303 0.000 2.363 192 Y HA 0.626 5.176 4.550 -0.000 0.000 0.325 192 Y C 0.205 176.200 175.900 0.159 0.000 0.984 192 Y CA -0.680 57.567 58.100 0.246 0.000 1.248 192 Y CB 1.681 40.396 38.460 0.424 0.000 1.116 192 Y HN 0.576 nan 8.280 nan 0.000 0.470 193 G N 3.835 112.733 108.800 0.162 0.000 2.322 193 G HA2 0.342 4.302 3.960 0.000 0.000 0.309 193 G HA3 0.342 4.302 3.960 0.000 0.000 0.309 193 G C -1.586 173.426 174.900 0.188 0.000 1.121 193 G CA -0.363 44.838 45.100 0.168 0.000 0.886 193 G HN 0.558 nan 8.290 nan 0.000 0.447 194 D N 1.128 121.656 120.400 0.215 0.000 2.421 194 D HA 0.213 4.853 4.640 0.000 0.000 0.254 194 D C 1.015 177.378 176.300 0.104 0.000 1.238 194 D CA -0.619 53.496 54.000 0.192 0.000 0.919 194 D CB 1.335 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 1.214 116.960 115.700 0.076 0.000 2.634 195 S HA -0.012 4.458 4.470 0.000 0.000 0.221 195 S C 1.445 176.066 174.600 0.036 0.000 0.952 195 S CA 0.249 58.478 58.200 0.049 0.000 0.930 195 S CB -0.173 63.053 63.200 0.042 0.000 0.780 195 S HN 0.289 nan 8.310 nan 0.000 0.498 196 S N 1.639 117.365 115.700 0.044 0.000 2.496 196 S HA 0.308 4.778 4.470 0.000 0.000 0.224 196 S C 0.572 175.182 174.600 0.016 0.000 0.996 196 S CA -0.171 58.047 58.200 0.031 0.000 0.927 196 S CB -0.759 62.465 63.200 0.040 0.000 0.774 196 S HN 0.834 nan 8.310 nan 0.000 0.524 197 L N -3.582 117.649 121.223 0.014 0.000 2.518 197 L HA 0.944 5.285 4.340 0.000 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 43.466 42.059 -0.004 0.000 1.410 197 L HN 0.131 nan 8.230 nan 0.000 0.410 198 G N 0.576 109.363 108.800 -0.022 0.000 2.634 198 G HA2 0.423 4.383 3.960 0.000 0.000 0.309 198 G HA3 0.423 4.383 3.960 0.000 0.000 0.309 198 G C 0.017 174.893 174.900 -0.041 0.000 1.299 198 G CA 0.041 45.121 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 3.984 4.120 0.000 0.000 0.252 199 V C 3.158 179.218 176.094 -0.056 0.000 1.067 199 V CA 2.683 64.950 62.300 -0.055 0.000 1.081 199 V CB -0.329 31.455 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 4.239 4.470 0.000 0.000 0.238 200 S C 1.951 176.523 174.600 -0.046 0.000 1.010 200 S CA 1.740 59.903 58.200 -0.062 0.000 0.972 200 S CB -0.640 62.521 63.200 -0.066 0.000 0.774 200 S HN 0.600 nan 8.310 nan 0.000 0.501 201 L N 1.267 122.467 121.223 -0.038 0.000 1.994 201 L HA -0.082 4.258 4.340 0.000 0.000 0.208 201 L C 2.451 179.304 176.870 -0.028 0.000 1.071 201 L CA 1.728 56.551 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 0.283 nan 8.230 nan 0.000 0.431 202 V N -0.695 119.201 119.914 -0.031 0.000 2.343 202 V HA -0.274 3.846 4.120 0.000 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 1.156 115.686 114.554 -0.041 0.000 2.635 203 T HA -0.238 4.112 4.350 0.000 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 1.813 117.491 115.700 -0.036 0.000 2.399 204 S HA 0.041 4.511 4.470 0.000 0.000 0.231 204 S C 2.377 176.965 174.600 -0.018 0.000 1.022 204 S CA 0.953 59.136 58.200 -0.028 0.000 0.983 204 S CB -0.561 62.623 63.200 -0.027 0.000 0.803 204 S HN 0.515 nan 8.310 nan 0.000 0.480 205 A N 1.320 124.130 122.820 -0.017 0.000 1.933 205 A HA 0.090 4.410 4.320 0.000 0.000 0.218 205 A C 2.378 179.958 177.584 -0.006 0.000 1.175 205 A CA 1.571 53.602 52.037 -0.011 0.000 0.628 205 A CB -0.953 18.041 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 3.920 4.120 0.000 0.000 0.245 206 V C 2.327 178.422 176.094 0.002 0.000 1.044 206 V CA 2.126 64.427 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 0.525 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 4.153 4.320 0.000 0.000 0.202 207 K C 1.648 178.247 176.600 -0.002 0.000 1.047 207 K CA 1.378 57.662 56.287 -0.006 0.000 0.942 207 K CB -0.124 32.366 32.500 -0.015 0.000 0.739 207 K HN 0.503 nan 8.250 nan 0.000 0.457 208 D N 0.179 120.577 120.400 -0.003 0.000 2.262 208 D HA 0.017 4.657 4.640 0.000 0.000 0.212 208 D C 1.831 178.133 176.300 0.002 0.000 0.964 208 D CA 0.632 54.631 54.000 -0.001 0.000 0.875 208 D CB 0.102 40.900 40.800 -0.003 0.000 0.996 208 D HN 0.096 nan 8.370 nan 0.000 0.497 209 A N 0.595 123.417 122.820 0.004 0.000 2.024 209 A HA -0.089 4.231 4.320 0.000 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 0.571 121.800 121.223 0.010 0.000 2.401 210 L HA 0.217 4.557 4.340 0.000 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 3.627 119.332 115.700 0.008 0.000 3.364 211 S HA -0.006 4.464 4.470 0.000 0.000 0.398 211 S C -0.058 174.547 174.600 0.008 0.000 1.011 211 S CA 0.187 58.391 58.200 0.006 0.000 1.756 211 S CB -0.589 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 2.610 123.836 121.223 0.006 0.000 2.346 212 L HA 0.641 4.981 4.340 0.000 0.000 0.274 212 L C 0.225 177.096 176.870 0.003 0.000 1.007 212 L CA -0.764 54.080 54.840 0.007 0.000 0.818 212 L CB 1.307 43.370 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 0.149 4.469 4.320 0.000 0.000 0.274 213 A C 0.360 177.941 177.584 -0.006 0.000 1.115 213 A CA -0.027 52.012 52.037 0.002 0.000 0.792 213 A CB -0.642 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 2.689 123.184 120.500 -0.009 0.000 2.824 214 R HA 0.205 4.545 4.340 0.000 0.000 0.240 214 R C 0.132 176.420 176.300 -0.020 0.000 1.548 214 R CA 0.830 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 4.524 4.350 0.000 0.000 0.306 215 T C 0.462 175.128 174.700 -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 1.007 121.363 120.400 -0.072 0.000 2.281 216 K HA 0.086 4.406 4.320 0.000 0.000 0.203 216 K C 2.049 178.580 176.600 -0.115 0.000 1.046 216 K CA 2.054 58.265 56.287 -0.127 0.000 0.938 216 K CB -1.072 31.353 32.500 -0.124 0.000 0.737 216 K HN 0.759 nan 8.250 nan 0.000 0.458 217 G N -0.132 108.644 108.800 -0.040 0.000 2.545 217 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 217 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 217 G C 1.417 176.361 174.900 0.074 0.000 1.218 217 G CA 1.346 46.467 45.100 0.035 0.000 0.787 217 G HN 0.493 nan 8.290 nan 0.000 0.571 218 S N 1.110 116.820 115.700 0.016 0.000 2.603 218 S HA -0.046 4.424 4.470 0.000 0.000 0.229 218 S C 2.289 176.865 174.600 -0.039 0.000 0.972 218 S CA 1.354 59.568 58.200 0.023 0.000 0.935 218 S CB -0.307 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 0.937 116.532 115.700 -0.174 0.000 2.419 219 S HA -0.177 4.293 4.470 0.000 0.000 0.235 219 S C 1.474 175.868 174.600 -0.344 0.000 1.019 219 S CA 0.822 58.837 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 4.767 4.550 0.000 0.000 0.292 220 Y C 2.376 178.312 175.900 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 4.159 4.340 0.000 0.000 0.207 221 L C 2.544 179.473 176.870 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 41.498 42.059 0.101 0.000 0.895 221 L HN 0.261 nan 8.230 nan 0.000 0.433 222 A N -0.386 122.457 122.820 0.039 0.000 1.917 222 A HA -0.293 4.027 4.320 0.000 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 -0.122 120.277 120.400 -0.001 0.000 2.097 223 D HA -0.135 4.505 4.640 0.000 0.000 0.195 223 D C 1.397 177.717 176.300 0.034 0.000 0.989 223 D CA 1.481 55.477 54.000 -0.006 0.000 0.827 223 D CB -0.360 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 0.423 120.896 120.400 0.122 0.000 2.123 224 D HA -0.113 4.527 4.640 0.000 0.000 0.196 224 D C 2.287 178.717 176.300 0.216 0.000 0.992 224 D CA 0.447 54.581 54.000 0.223 0.000 0.833 224 D CB -0.237 40.779 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 3.955 4.170 0.000 0.000 0.242 225 I C 2.284 178.440 176.117 0.065 0.000 1.091 225 I CA 0.509 61.901 61.300 0.152 0.000 1.368 225 I CB -0.099 37.970 38.000 0.115 0.000 1.058 225 I HN -0.018 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 3.870 4.170 0.000 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 37.095 38.000 -0.038 0.000 1.044 226 I HN 0.224 nan 8.210 nan 0.000 0.408 227 I N 0.109 120.593 120.570 -0.142 0.000 2.226 227 I HA -0.274 3.896 4.170 0.000 0.000 0.245 227 I C 1.689 177.551 176.117 -0.424 0.000 1.100 227 I CA 1.281 62.396 61.300 -0.308 0.000 1.374 227 I CB -0.342 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 1.112 120.061 119.070 -0.202 0.000 2.550 228 H HA 0.163 4.719 4.556 0.000 0.000 0.304 228 H C 1.406 176.699 175.328 -0.058 0.000 1.086 228 H CA -0.050 55.863 56.048 -0.224 0.000 1.089 228 H CB -0.042 29.353 29.762 -0.612 0.000 1.528 228 H HN 0.457 nan 8.280 nan 0.000 0.539 229 R N 0.700 121.218 120.500 0.029 0.000 2.237 229 R HA -0.029 4.311 4.340 0.000 0.000 0.219 229 R C 0.874 177.201 176.300 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 0.062 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 0.046 4.366 4.320 0.000 0.000 0.197 230 K C -0.550 176.083 176.600 0.055 0.000 1.025 230 K CA 0.134 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 0.626 121.080 120.400 0.091 0.000 2.462 231 D HA 0.130 4.770 4.640 0.000 0.000 0.249 231 D C 0.492 176.870 176.300 0.129 0.000 1.117 231 D CA -0.264 53.803 54.000 0.112 0.000 0.900 231 D CB 0.384 41.274 40.800 0.150 0.000 1.039 231 D HN -0.138 nan 8.370 nan 0.000 0.516 232 N N 2.821 121.573 118.700 0.086 0.000 2.258 232 N HA -0.166 4.574 4.740 0.000 0.000 0.187 232 N C 1.048 176.598 175.510 0.067 0.000 1.012 232 N CA 0.623 53.716 53.050 0.072 0.000 0.870 232 N CB 0.105 38.620 38.487 0.046 0.000 0.977 232 N HN 0.504 nan 8.380 nan 0.000 0.434 233 N N 0.619 119.362 118.700 0.071 0.000 2.025 233 N HA -0.194 4.547 4.740 0.000 0.000 0.194 233 N C 1.779 177.312 175.510 0.039 0.000 1.044 233 N CA 0.906 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 0.393 nan 8.380 nan 0.000 0.422 234 Y N 1.942 122.224 120.300 -0.029 0.000 2.145 234 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 234 Y C 2.379 178.247 175.900 -0.054 0.000 1.145 234 Y CA 1.328 59.377 58.100 -0.085 0.000 1.148 234 Y CB -0.397 37.960 38.460 -0.172 0.000 0.981 234 Y HN -0.024 nan 8.280 nan 0.000 0.507 235 L N 0.160 121.502 121.223 0.199 0.000 2.042 235 L HA -0.291 4.049 4.340 0.000 0.000 0.210 235 L C 2.462 179.333 176.870 0.000 0.000 1.076 235 L CA 1.797 56.717 54.840 0.133 0.000 0.749 235 L CB -0.610 41.531 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 4.075 4.320 0.000 0.000 0.207 236 K C 2.224 178.774 176.600 -0.083 0.000 1.049 236 K CA 1.438 57.703 56.287 -0.037 0.000 0.931 236 K CB -0.071 32.415 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 4.249 4.340 0.000 0.000 0.199 237 Q C 1.889 177.753 176.000 -0.226 0.000 0.966 237 Q CA 1.415 57.101 55.803 -0.195 0.000 0.845 237 Q CB 0.064 28.646 28.738 -0.261 0.000 0.907 237 Q HN 0.008 nan 8.270 nan 0.000 0.439 238 R N -0.461 119.853 120.500 -0.310 0.000 2.119 238 R HA 0.151 4.491 4.340 0.000 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 30.504 30.300 -0.221 0.000 0.884 238 R HN 0.170 nan 8.270 nan 0.000 0.447 239 I N 1.456 121.991 120.570 -0.057 0.000 2.371 239 I HA 0.138 4.308 4.170 0.000 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 1.449 39.453 38.000 0.007 0.000 1.336 239 I HN 0.156 nan 8.210 nan 0.000 0.467 240 N N 3.028 121.714 118.700 -0.023 0.000 2.573 240 N HA -0.086 4.654 4.740 0.000 0.000 0.187 240 N C 0.202 175.705 175.510 -0.012 0.000 1.107 240 N CA 0.888 53.925 53.050 -0.021 0.000 0.918 240 N CB 0.371 38.847 38.487 -0.018 0.000 0.966 240 N HN 0.592 nan 8.380 nan 0.000 0.448 241 D N 0.537 120.933 120.400 -0.006 0.000 2.303 241 D HA 0.111 4.751 4.640 0.000 0.000 0.236 241 D C 0.582 176.882 176.300 0.001 0.000 1.068 241 D CA -0.219 53.781 54.000 -0.001 0.000 0.830 241 D CB 1.365 42.167 40.800 0.002 0.000 1.109 241 D HN 0.043 nan 8.370 nan 0.000 0.496 242 E N 2.302 122.503 120.200 0.001 0.000 2.072 242 E HA -0.137 4.213 4.350 0.000 0.000 0.191 242 E C 1.271 177.875 176.600 0.007 0.000 0.985 242 E CA 0.663 57.066 56.400 0.003 0.000 0.801 242 E CB 0.214 29.916 29.700 0.002 0.000 0.750 242 E HN 0.469 nan 8.360 nan 0.000 0.452 243 N N 1.353 120.057 118.700 0.006 0.000 2.166 243 N HA -0.135 4.605 4.740 0.000 0.000 0.186 243 N C 1.433 176.949 175.510 0.009 0.000 1.019 243 N CA 0.994 54.048 53.050 0.007 0.000 0.856 243 N CB -0.079 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 0.652 121.058 120.400 0.010 0.000 2.365 244 K HA 0.091 4.411 4.320 0.000 0.000 0.199 244 K C 1.918 178.529 176.600 0.017 0.000 1.045 244 K CA 0.353 56.647 56.287 0.012 0.000 0.962 244 K CB 0.157 32.665 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 3.913 4.170 0.000 0.000 0.243 245 I C 2.541 178.672 176.117 0.023 0.000 1.093 245 I CA 1.278 62.592 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 1.295 117.005 115.700 0.017 0.000 2.383 246 S HA -0.123 4.347 4.470 0.000 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 2.014 122.592 120.570 0.013 0.000 2.163 247 I HA -0.063 4.107 4.170 0.000 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 -1.678 36.328 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 3.871 4.120 0.000 0.000 0.250 248 V C 2.526 178.631 176.094 0.019 0.000 1.061 248 V CA 2.108 64.420 62.300 0.019 0.000 1.064 248 V CB -1.166 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 4.175 4.350 0.000 0.000 0.268 249 T C 1.788 176.495 174.700 0.011 0.000 1.057 249 T CA 1.645 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 1.534 121.740 120.200 0.009 0.000 2.107 250 E HA 0.045 4.395 4.350 0.000 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 -0.335 29.368 29.700 0.005 0.000 0.756 250 E HN 0.421 nan 8.360 nan 0.000 0.459 251 A N 1.207 124.030 122.820 0.004 0.000 1.929 251 A HA -0.029 4.291 4.320 0.000 0.000 0.216 251 A C 2.233 179.817 177.584 -0.001 0.000 1.176 251 A CA 1.341 53.379 52.037 0.002 0.000 0.628 251 A CB -0.509 18.493 19.000 0.003 0.000 0.816 251 A HN 0.367 nan 8.150 nan 0.000 0.444 252 M N -0.077 119.524 119.600 0.002 0.000 2.175 252 M HA -0.140 4.340 4.480 0.000 0.000 0.264 252 M C 1.668 177.966 176.300 -0.005 0.000 1.063 252 M CA 1.720 57.019 55.300 -0.001 0.000 1.119 252 M CB -0.302 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 -0.349 118.350 118.700 -0.002 0.000 2.216 253 N HA -0.182 4.558 4.740 0.000 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 0.563 nan 8.380 nan 0.000 0.428 254 E N 1.641 121.837 120.200 -0.006 0.000 2.072 254 E HA -0.115 4.235 4.350 0.000 0.000 0.191 254 E C 2.004 178.599 176.600 -0.010 0.000 0.985 254 E CA 1.128 57.524 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 1.669 124.483 122.820 -0.011 0.000 1.902 255 A HA -0.082 4.238 4.320 0.000 0.000 0.217 255 A C 2.324 179.897 177.584 -0.018 0.000 1.181 255 A CA 1.289 53.318 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 -1.281 119.932 121.223 -0.017 0.000 2.056 256 L HA -0.155 4.185 4.340 0.000 0.000 0.207 256 L C 2.827 179.684 176.870 -0.021 0.000 1.078 256 L CA 1.321 56.148 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 0.276 120.765 120.500 -0.018 0.000 2.127 257 R HA -0.168 4.172 4.340 0.000 0.000 0.238 257 R C 2.297 178.583 176.300 -0.022 0.000 1.134 257 R CA 1.283 57.372 56.100 -0.019 0.000 0.975 257 R CB -0.114 30.178 30.300 -0.014 0.000 0.865 257 R HN 0.388 nan 8.270 nan 0.000 0.447 258 K N 0.019 120.407 120.400 -0.020 0.000 2.057 258 K HA -0.113 4.207 4.320 0.000 0.000 0.206 258 K C 1.959 178.542 176.600 -0.029 0.000 1.050 258 K CA 0.917 57.191 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 1.867 123.072 121.223 -0.030 0.000 1.994 259 L HA -0.192 4.148 4.340 0.000 0.000 0.208 259 L C 2.054 178.896 176.870 -0.048 0.000 1.071 259 L CA 1.791 56.609 54.840 -0.036 0.000 0.745 259 L CB -0.623 41.416 42.059 -0.034 0.000 0.892 259 L HN 0.181 nan 8.230 nan 0.000 0.431 260 E N -1.173 118.999 120.200 -0.046 0.000 2.110 260 E HA -0.305 4.045 4.350 0.000 0.000 0.193 260 E C 2.107 178.661 176.600 -0.076 0.000 0.988 260 E CA 1.062 57.427 56.400 -0.059 0.000 0.804 260 E CB -0.132 29.541 29.700 -0.045 0.000 0.745 260 E HN 0.422 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 4.122 4.340 0.000 0.000 0.204 261 Q C 2.075 178.031 176.000 -0.073 0.000 0.984 261 Q CA 2.039 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 4.265 4.340 0.000 0.000 0.229 262 R C 2.234 178.469 176.300 -0.110 0.000 1.128 262 R CA 1.470 57.527 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 -0.190 119.655 119.914 -0.114 0.000 2.392 263 V HA -0.200 3.920 4.120 0.000 0.000 0.249 263 V C 2.061 178.040 176.094 -0.192 0.000 1.059 263 V CA 1.777 63.992 62.300 -0.141 0.000 1.051 263 V CB -0.688 31.065 31.823 -0.117 0.000 0.658 263 V HN 0.298 nan 8.190 nan 0.000 0.455 264 L N 0.415 121.495 121.223 -0.237 0.000 2.056 264 L HA -0.090 4.250 4.340 0.000 0.000 0.207 264 L C 2.846 179.549 176.870 -0.277 0.000 1.078 264 L CA 1.956 56.540 54.840 -0.427 0.000 0.749 264 L CB -1.021 40.760 42.059 -0.464 0.000 0.901 264 L HN 0.369 nan 8.230 nan 0.000 0.433 265 N N -0.319 118.288 118.700 -0.155 0.000 2.120 265 N HA -0.142 4.598 4.740 0.000 0.000 0.188 265 N C 1.833 177.297 175.510 -0.077 0.000 1.024 265 N CA 1.890 54.893 53.050 -0.079 0.000 0.852 265 N CB -0.397 38.056 38.487 -0.056 0.000 1.003 265 N HN 0.299 nan 8.380 nan 0.000 0.424 266 T N 2.175 116.642 114.554 -0.145 0.000 2.821 266 T HA 0.035 4.385 4.350 0.000 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 68.479 68.868 -0.381 0.000 0.871 266 T HN 0.161 nan 8.240 nan 0.000 0.454 267 L N 1.138 122.364 121.223 0.004 0.000 2.261 267 L HA -0.086 4.254 4.340 0.000 0.000 0.216 267 L C 1.815 178.870 176.870 0.308 0.000 1.114 267 L CA 1.147 56.076 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 0.396 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 4.641 4.740 0.000 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 0.251 38.824 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 4.455 4.350 0.000 0.000 0.200 269 E C -0.484 176.051 176.600 -0.109 0.000 1.011 269 E CA 0.267 56.683 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 0.908 120.947 119.950 0.149 0.000 2.450 270 F HA 0.364 4.891 4.527 0.000 0.000 0.332 270 F C 0.576 176.565 175.800 0.316 0.000 1.093 270 F CA -0.788 57.346 58.000 0.224 0.000 1.003 270 F CB 1.717 40.834 39.000 0.196 0.000 1.151 270 F HN -0.295 nan 8.300 nan 0.000 0.474 271 S N 0.064 115.999 115.700 0.391 0.000 2.550 271 S HA 0.680 5.150 4.470 0.000 0.000 0.270 271 S C -0.002 174.644 174.600 0.077 0.000 1.145 271 S CA -0.342 57.949 58.200 0.153 0.000 0.852 271 S CB 1.584 64.821 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 3.752 3.960 0.000 0.000 0.244 272 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 272 G C -0.135 174.746 174.900 -0.031 0.000 0.982 272 G CA 0.324 45.379 45.100 -0.076 0.000 0.641 272 G HN 1.745 nan 8.290 nan 0.000 0.527 273 Y N 0.303 120.669 120.300 0.110 0.000 2.336 273 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 273 Y C 1.459 177.418 175.900 0.098 0.000 1.211 273 Y CA -0.006 58.165 58.100 0.119 0.000 1.346 273 Y CB 0.798 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 -2.239 112.490 114.554 0.291 0.000 2.990 274 T HA 0.252 4.602 4.350 0.000 0.000 0.249 274 T C -0.246 174.452 174.700 -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 68.596 68.868 0.169 0.000 0.994 274 T HN 0.743 nan 8.240 nan 0.000 0.489 275 H N -0.293 118.939 119.070 0.269 0.000 2.768 275 H HA 0.774 5.330 4.556 0.000 0.000 0.371 275 H C -1.271 174.206 175.328 0.247 0.000 1.151 275 H CA -0.789 55.431 56.048 0.287 0.000 1.165 275 H CB 2.219 32.187 29.762 0.343 0.000 1.722 275 H HN 0.038 nan 8.280 nan 0.000 0.543 276 V N 2.803 122.913 119.914 0.328 0.000 2.588 276 V HA 0.402 4.522 4.120 0.000 0.000 0.304 276 V C -0.500 175.604 176.094 0.017 0.000 1.042 276 V CA -0.679 61.703 62.300 0.137 0.000 0.877 276 V CB 1.873 33.820 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 5.229 4.480 0.000 0.000 0.299 277 M C -1.989 174.191 176.300 -0.199 0.000 1.103 277 M CA -0.524 54.693 55.300 -0.140 0.000 0.910 277 M CB 2.103 34.672 32.600 -0.052 0.000 1.659 277 M HN 0.454 nan 8.290 nan 0.000 0.445 278 V N 6.301 126.067 119.914 -0.246 0.000 2.448 278 V HA 0.625 4.745 4.120 0.000 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 1.388 33.168 31.823 -0.071 0.000 0.988 278 V HN 0.891 nan 8.190 nan 0.000 0.431 279 I N 1.297 121.826 120.570 -0.068 0.000 3.466 279 I HA 1.090 5.260 4.170 0.000 0.000 0.311 279 I C 0.217 176.306 176.117 -0.046 0.000 1.155 279 I CA -0.749 60.521 61.300 -0.051 0.000 0.959 279 I CB 2.215 40.186 38.000 -0.048 0.000 1.332 279 I HN 1.004 nan 8.210 nan 0.000 0.483 280 G N 0.074 108.847 108.800 -0.046 0.000 2.699 280 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 280 G HA3 0.023 3.983 3.960 0.000 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 1.515 nan 8.290 nan 0.000 0.595 281 G N -0.142 108.611 108.800 -0.079 0.000 2.469 281 G HA2 0.208 4.168 3.960 0.000 0.000 0.219 281 G HA3 0.208 4.168 3.960 0.000 0.000 0.219 281 G C 1.708 176.570 174.900 -0.064 0.000 1.150 281 G CA 1.746 46.796 45.100 -0.083 0.000 0.763 281 G HN 1.987 nan 8.290 nan 0.000 0.561 282 G N 0.140 108.905 108.800 -0.058 0.000 3.181 282 G HA2 0.378 4.338 3.960 0.000 0.000 0.219 282 G HA3 0.378 4.338 3.960 0.000 0.000 0.219 282 G C 1.587 176.466 174.900 -0.035 0.000 1.182 282 G CA 1.056 46.127 45.100 -0.048 0.000 0.791 282 G HN 0.567 nan 8.290 nan 0.000 0.537 283 A N 1.083 123.884 122.820 -0.032 0.000 1.892 283 A HA -0.160 4.160 4.320 0.000 0.000 0.218 283 A C 2.114 179.699 177.584 0.001 0.000 1.188 283 A CA 1.915 53.942 52.037 -0.017 0.000 0.631 283 A CB -0.329 18.660 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 4.168 4.350 0.000 0.000 0.196 284 E C 1.775 178.370 176.600 -0.008 0.000 0.993 284 E CA 1.352 57.749 56.400 -0.004 0.000 0.819 284 E CB -0.256 29.429 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 4.333 4.340 0.000 0.000 0.214 285 L C 2.405 179.266 176.870 -0.015 0.000 1.119 285 L CA 0.715 55.542 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 -5.910 114.657 120.570 -0.005 0.000 4.240 286 I HA 0.083 4.253 4.170 0.000 0.000 0.331 286 I C 2.367 178.501 176.117 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 37.795 38.000 -0.018 0.000 1.137 286 I HN 0.092 nan 8.210 nan 0.000 0.411 287 C N 2.452 121.787 119.300 0.059 0.000 2.367 287 C HA -0.248 4.212 4.460 0.000 0.000 0.276 287 C C 2.489 177.511 174.990 0.053 0.000 1.195 287 C CA 2.341 61.445 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 0.603 120.997 120.400 -0.010 0.000 2.123 288 D HA -0.091 4.549 4.640 0.000 0.000 0.196 288 D C 2.505 178.759 176.300 -0.077 0.000 0.992 288 D CA 1.825 55.782 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 0.704 nan 8.370 nan 0.000 0.455 289 A N 1.229 124.027 122.820 -0.037 0.000 1.865 289 A HA -0.172 4.148 4.320 0.000 0.000 0.217 289 A C 2.541 180.123 177.584 -0.003 0.000 1.191 289 A CA 2.399 54.422 52.037 -0.024 0.000 0.623 289 A CB -1.062 17.919 19.000 -0.031 0.000 0.826 289 A HN 0.235 nan 8.150 nan 0.000 0.444 290 V N -1.676 118.241 119.914 0.005 0.000 2.490 290 V HA -0.177 3.943 4.120 0.000 0.000 0.250 290 V C 2.147 178.249 176.094 0.014 0.000 1.061 290 V CA 2.636 64.969 62.300 0.054 0.000 1.064 290 V CB -0.683 31.193 31.823 0.089 0.000 0.670 290 V HN 0.397 nan 8.190 nan 0.000 0.461 291 K N 0.993 121.274 120.400 -0.199 0.000 2.057 291 K HA -0.182 4.138 4.320 0.000 0.000 0.206 291 K C 2.271 178.723 176.600 -0.246 0.000 1.050 291 K CA 2.266 58.235 56.287 -0.530 0.000 0.935 291 K CB -0.424 31.509 32.500 -0.945 0.000 0.715 291 K HN 0.672 nan 8.250 nan 0.000 0.439 292 K N -0.538 119.774 120.400 -0.146 0.000 2.002 292 K HA -0.214 4.106 4.320 0.000 0.000 0.209 292 K C 2.260 178.854 176.600 -0.010 0.000 1.048 292 K CA 1.748 57.990 56.287 -0.074 0.000 0.930 292 K CB -0.316 32.159 32.500 -0.043 0.000 0.714 292 K HN 0.158 nan 8.250 nan 0.000 0.438 293 H N 0.262 119.302 119.070 -0.050 0.000 2.251 293 H HA -0.136 4.420 4.556 0.000 0.000 0.294 293 H C 2.004 177.345 175.328 0.021 0.000 1.078 293 H CA 3.222 59.264 56.048 -0.009 0.000 1.246 293 H CB -0.614 29.150 29.762 0.002 0.000 1.358 293 H HN 0.430 nan 8.280 nan 0.000 0.488 294 T N -1.752 112.871 114.554 0.114 0.000 2.929 294 T HA -0.178 4.172 4.350 0.000 0.000 0.271 294 T C 1.097 175.820 174.700 0.037 0.000 1.085 294 T CA 1.120 63.301 62.100 0.135 0.000 1.125 294 T CB -0.329 68.703 68.868 0.273 0.000 0.874 294 T HN 0.637 nan 8.240 nan 0.000 0.494 295 Q N 0.229 120.013 119.800 -0.026 0.000 2.457 295 Q HA -0.126 4.214 4.340 0.000 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 4.252 4.170 0.000 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 0.730 38.800 38.000 0.117 0.000 1.423 296 I HN 0.228 nan 8.210 nan 0.000 0.549 297 R N 4.254 124.721 120.500 -0.054 0.000 2.590 297 R HA 0.067 4.407 4.340 0.000 0.000 0.274 297 R C 0.282 176.543 176.300 -0.065 0.000 1.061 297 R CA -0.487 55.574 56.100 -0.065 0.000 1.081 297 R CB 0.543 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 2.792 123.152 120.400 -0.068 0.000 2.170 298 D HA -0.211 4.429 4.640 0.000 0.000 0.193 298 D C 0.889 177.137 176.300 -0.086 0.000 1.004 298 D CA 2.053 56.018 54.000 -0.058 0.000 0.860 298 D CB 0.022 40.791 40.800 -0.052 0.000 0.931 298 D HN 0.684 nan 8.370 nan 0.000 0.448 299 E N -0.069 120.080 120.200 -0.085 0.000 2.516 299 E HA 0.007 4.357 4.350 0.000 0.000 0.199 299 E C 1.305 177.807 176.600 -0.163 0.000 1.069 299 E CA 0.340 56.684 56.400 -0.092 0.000 0.876 299 E CB 0.003 29.690 29.700 -0.021 0.000 0.843 299 E HN 0.239 nan 8.360 nan 0.000 0.530 300 R N -0.554 119.807 120.500 -0.232 0.000 2.535 300 R HA 0.221 4.561 4.340 0.000 0.000 0.323 300 R C -0.568 175.445 176.300 -0.478 0.000 0.979 300 R CA -0.312 55.636 56.100 -0.252 0.000 1.120 300 R CB 0.518 30.677 30.300 -0.235 0.000 1.306 300 R HN 0.066 nan 8.270 nan 0.000 0.540 301 F N 1.137 120.669 119.950 -0.696 0.000 2.404 301 F HA 0.437 4.964 4.527 -0.000 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 -0.237 0.000 1.131 301 F HN -0.224 nan 8.300 nan 0.000 0.471 302 F N 6.058 125.635 119.950 -0.623 0.000 2.444 302 F HA 0.576 5.103 4.527 -0.000 0.000 0.342 302 F C -0.118 175.354 175.800 -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 1.320 121.640 120.400 -0.132 0.000 2.551 303 K HA 0.619 4.939 4.320 0.000 0.000 0.269 303 K C -1.229 175.376 176.600 0.009 0.000 0.949 303 K CA -0.492 55.748 56.287 -0.079 0.000 0.849 303 K CB 2.513 35.009 32.500 -0.007 0.000 1.411 303 K HN 0.810 nan 8.250 nan 0.000 0.432 304 T N -0.957 113.604 114.554 0.011 0.000 2.831 304 T HA 0.398 4.748 4.350 0.000 0.000 0.287 304 T C -0.130 174.582 174.700 0.020 0.000 1.070 304 T CA -0.739 61.374 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 4.993 4.740 0.000 0.000 0.231 305 N C 0.196 175.721 175.510 0.026 0.000 1.134 305 N CA -0.468 52.590 53.050 0.014 0.000 0.856 305 N CB 0.093 38.585 38.487 0.009 0.000 1.068 305 N HN 0.699 nan 8.380 nan 0.000 0.510 306 N N -0.375 118.350 118.700 0.042 0.000 2.390 306 N HA 0.115 4.856 4.740 0.000 0.000 0.259 306 N C 0.104 175.677 175.510 0.105 0.000 1.395 306 N CA 0.023 53.129 53.050 0.095 0.000 0.852 306 N CB 0.369 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 0.995 116.720 115.700 0.042 0.000 2.409 307 S HA -0.307 4.163 4.470 0.000 0.000 0.237 307 S C 1.827 176.420 174.600 -0.013 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 -0.665 119.107 119.800 -0.047 0.000 2.364 308 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 308 Q C 0.921 176.773 176.000 -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 0.730 121.018 120.300 -0.021 0.000 2.467 309 Y HA 0.117 4.667 4.550 0.000 0.000 0.250 309 Y C 1.050 176.939 175.900 -0.019 0.000 1.155 309 Y CA -0.379 57.711 58.100 -0.017 0.000 1.249 309 Y CB 0.694 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 0.693 121.151 120.400 0.097 0.000 2.123 310 D HA -0.223 4.417 4.640 0.000 0.000 0.196 310 D C 2.171 178.493 176.300 0.037 0.000 0.992 310 D CA 1.144 55.173 54.000 0.048 0.000 0.833 310 D CB -0.186 40.619 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 -0.134 4.206 4.340 0.000 0.000 0.209 311 L C 2.427 179.330 176.870 0.054 0.000 1.071 311 L CA 1.125 55.979 54.840 0.024 0.000 0.746 311 L CB -0.328 41.737 42.059 0.010 0.000 0.890 311 L HN -0.066 nan 8.230 nan 0.000 0.432 312 V N 0.454 120.426 119.914 0.096 0.000 2.720 312 V HA -0.265 3.855 4.120 0.000 0.000 0.256 312 V C 2.167 178.345 176.094 0.140 0.000 1.082 312 V CA 2.129 64.519 62.300 0.151 0.000 1.101 312 V CB -0.483 31.469 31.823 0.215 0.000 0.693 312 V HN 0.613 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 -0.006 4.734 4.740 0.000 0.000 0.184 313 N C 1.854 177.405 175.510 0.069 0.000 1.021 313 N CA 1.770 54.857 53.050 0.061 0.000 0.854 313 N CB -0.606 37.893 38.487 0.019 0.000 0.994 313 N HN 0.401 nan 8.380 nan 0.000 0.426 314 G N 0.356 109.177 108.800 0.035 0.000 2.422 314 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 314 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 314 G C 1.536 176.409 174.900 -0.044 0.000 1.146 314 G CA 0.788 45.893 45.100 0.009 0.000 0.769 314 G HN 0.313 nan 8.290 nan 0.000 0.547 315 M N -0.899 118.671 119.600 -0.050 0.000 2.117 315 M HA 0.005 4.485 4.480 0.000 0.000 0.262 315 M C 2.351 178.371 176.300 -0.466 0.000 1.065 315 M CA 1.313 56.533 55.300 -0.133 0.000 1.114 315 M CB -0.398 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 -0.226 4.324 4.550 0.000 0.000 0.284 316 Y C 1.871 177.410 175.900 -0.602 0.000 1.154 316 Y CA 1.722 59.299 58.100 -0.871 0.000 1.149 316 Y CB -0.369 37.906 38.460 -0.308 0.000 0.976 316 Y HN 0.078 nan 8.280 nan 0.000 0.505 317 L N -0.367 120.677 121.223 -0.299 0.000 2.131 317 L HA -0.224 4.116 4.340 0.000 0.000 0.210 317 L C 2.410 179.117 176.870 -0.272 0.000 1.092 317 L CA 1.351 56.035 54.840 -0.261 0.000 0.759 317 L CB -0.548 41.489 42.059 -0.037 0.000 0.903 317 L HN 0.332 nan 8.230 nan 0.000 0.435 318 I N -0.265 120.146 120.570 -0.265 0.000 2.162 318 I HA -0.130 4.040 4.170 0.000 0.000 0.238 318 I C 2.148 178.113 176.117 -0.254 0.000 1.076 318 I CA 1.561 62.728 61.300 -0.221 0.000 1.353 318 I CB -0.518 37.319 38.000 -0.271 0.000 1.063 318 I HN 0.231 nan 8.210 nan 0.000 0.408 319 G N 0.145 108.730 108.800 -0.357 0.000 3.284 319 G HA2 0.027 3.987 3.960 0.000 0.000 0.236 319 G HA3 0.027 3.987 3.960 0.000 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 0.310 nan 8.290 nan 0.000 0.545 320 N N 0.000 118.429 118.700 -0.452 0.000 1.763 320 N HA 0.000 4.740 4.740 0.000 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 -0.733 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667