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_B 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 5.229 126.468 121.223 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 1.615 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 4.457 124.232 119.914 -0.232 0.000 2.487 3 V HA 0.406 4.526 4.120 0.000 0.000 0.298 3 V C -0.558 175.323 176.094 -0.356 0.000 1.028 3 V CA -0.536 61.691 62.300 -0.123 0.000 0.860 3 V CB 1.693 33.423 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 5.123 4.527 0.000 0.000 0.355 4 F C 0.306 176.168 175.800 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 2.975 123.608 120.570 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 1.529 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 4.713 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 0.549 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 4.924 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 0.390 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 -0.869 114.550 115.700 -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 1.149 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 1.709 116.026 114.554 -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 0.610 119.220 118.700 -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 40.551 38.487 -0.159 0.000 1.551 11 N HN 0.168 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 0.035 176.159 176.117 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 6.022 126.433 120.400 0.017 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 34.045 32.500 -0.072 0.000 1.099 13 K HN 0.271 nan 8.250 nan 0.000 0.441 14 L N 2.292 123.775 121.223 0.432 0.000 2.334 14 L HA 0.508 4.848 4.340 0.000 0.000 0.273 14 L C -0.781 176.339 176.870 0.417 0.000 1.013 14 L CA -0.222 54.866 54.840 0.413 0.000 0.816 14 L CB 1.797 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 0.218 0.000 0.834 15 Q CB 2.215 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 1.458 122.721 121.300 -0.062 0.000 2.982 16 W HA 0.466 5.126 4.660 0.000 0.000 0.344 16 W C -2.267 174.358 176.519 0.178 0.000 1.215 16 W CA -0.726 56.800 57.345 0.302 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 1.805 121.938 119.800 0.555 0.000 2.353 17 Q HA 0.315 4.655 4.340 0.000 0.000 0.268 17 Q C -0.233 175.933 176.000 0.278 0.000 1.045 17 Q CA -0.592 55.386 55.803 0.292 0.000 0.811 17 Q CB 1.993 31.015 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 0.052 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 56.919 56.400 0.177 0.000 0.926 18 E CB 1.120 30.887 29.700 0.112 0.000 1.074 18 E HN 0.856 nan 8.360 nan 0.000 0.449 19 S N 0.809 116.577 115.700 0.113 0.000 2.370 19 S HA -0.216 4.254 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 1.685 59.933 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 0.599 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 4.856 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 0.669 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 3.658 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 0.602 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 -0.258 114.295 114.554 -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 1.552 70.373 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 4.518 4.170 0.000 0.000 0.291 23 I C 0.358 176.093 176.117 -0.638 0.000 1.019 23 I CA -0.867 60.196 61.300 -0.395 0.000 1.302 23 I CB 1.041 38.892 38.000 -0.248 0.000 1.401 23 I HN 0.456 nan 8.210 nan 0.000 0.485 24 K N 5.257 125.042 120.400 -1.025 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 55.046 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 1.143 120.488 119.800 -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 1.272 120.232 119.070 -0.183 0.000 2.961 26 H HA 0.675 5.231 4.556 0.000 0.000 0.371 26 H C -1.965 173.709 175.328 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 3.099 123.714 120.570 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 -0.238 61.141 61.300 0.133 0.000 1.062 27 I CB 1.354 39.498 38.000 0.241 0.000 1.238 27 I HN 0.535 nan 8.210 nan 0.000 0.426 28 S N 8.666 124.275 115.700 -0.152 0.000 2.521 28 S HA 0.674 5.144 4.470 0.000 0.000 0.295 28 S C -2.771 171.907 174.600 0.128 0.000 1.098 28 S CA -1.490 56.707 58.200 -0.005 0.000 0.999 28 S CB 1.893 65.152 63.200 0.099 0.000 1.034 28 S HN 0.454 nan 8.310 nan 0.000 0.483 29 P HA 0.232 nan 4.420 nan 0.000 0.276 29 P C -0.983 176.494 177.300 0.295 0.000 1.252 29 P CA -0.537 62.693 63.100 0.216 0.000 0.802 29 P CB 0.394 32.272 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 4.860 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 2.562 118.276 115.700 0.022 0.000 2.653 31 S HA 0.530 5.000 4.470 0.000 0.000 0.272 31 S C -1.283 172.870 174.600 -0.745 0.000 1.221 31 S CA -0.435 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 0.616 5.144 4.527 0.000 0.000 0.314 32 F C -0.143 175.722 175.800 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 0.286 nan 8.300 nan 0.000 0.468 33 K N -0.152 120.458 120.400 0.351 0.000 2.477 33 K HA 0.615 4.935 4.320 0.000 0.000 0.255 33 K C -0.848 175.911 176.600 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 0.131 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 -0.792 175.429 176.300 -0.130 0.000 2.020 34 R CA 0.241 56.282 56.100 -0.100 0.000 1.674 34 R CB -0.426 29.799 30.300 -0.124 0.000 1.349 34 R HN 0.738 nan 8.270 nan 0.000 0.813 35 E N -0.099 120.091 120.200 -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 0.751 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 1.779 123.096 121.300 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 56.996 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 51.395 52.037 0.103 0.000 0.837 37 A CB 0.653 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 1.386 121.266 119.914 -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 -0.000 62.169 62.300 -0.219 0.000 0.938 38 V CB 1.133 32.783 31.823 -0.289 0.000 0.986 38 V HN 0.964 nan 8.190 nan 0.000 0.467 39 S N 3.865 119.336 115.700 -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 1.076 64.176 63.200 -0.166 0.000 1.010 39 S HN 0.671 nan 8.310 nan 0.000 0.482 40 F N 3.410 123.354 119.950 -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 58.373 58.000 -0.010 0.000 1.340 40 F CB 0.841 39.840 39.000 -0.002 0.000 1.048 40 F HN 0.890 nan 8.300 nan 0.000 0.551 41 G N 0.332 109.185 108.800 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 0.497 120.918 120.400 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 0.643 54.657 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 0.585 120.987 120.400 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 2.165 34.673 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 1.285 121.028 119.914 -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 -1.003 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 0.596 nan 8.190 nan 0.000 0.439 46 F N 1.907 121.879 119.950 0.036 0.000 2.366 46 F HA 0.535 5.062 4.527 0.000 0.000 0.366 46 F C 0.262 175.953 175.800 -0.182 0.000 1.096 46 F CA -0.374 57.581 58.000 -0.074 0.000 1.060 46 F CB 0.921 40.091 39.000 0.284 0.000 1.282 46 F HN 0.575 nan 8.300 nan 0.000 0.450 47 N N 3.169 121.662 118.700 -0.344 0.000 2.446 47 N HA 0.411 5.151 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 -0.335 0.000 0.928 47 N CB 1.238 39.129 38.487 -0.993 0.000 1.160 47 N HN 0.376 nan 8.380 nan 0.000 0.495 48 Y N 0.294 120.896 120.300 0.503 0.000 2.534 48 Y HA 0.557 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 1.871 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 2.733 117.663 114.554 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 1.564 70.648 68.868 0.360 0.000 0.991 49 T HN 0.467 nan 8.240 nan 0.000 0.440 50 L N 3.035 124.460 121.223 0.336 0.000 2.356 50 L HA 0.402 4.742 4.340 0.000 0.000 0.193 50 L C 1.368 178.313 176.870 0.124 0.000 1.087 50 L CA 1.549 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 4.809 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 0.724 53.817 53.050 0.073 0.000 0.889 51 N CB 1.137 39.659 38.487 0.058 0.000 1.449 51 N HN 0.343 nan 8.380 nan 0.000 0.442 52 G N -0.657 108.173 108.800 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 -0.312 174.559 174.900 -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 1.359 121.534 120.200 -0.041 0.000 2.349 53 E HA 0.452 4.802 4.350 0.000 0.000 0.265 53 E C 0.350 176.818 176.600 -0.220 0.000 1.064 53 E CA -0.315 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 1.314 120.843 119.800 -0.453 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 -0.693 54.879 55.803 -0.386 0.000 0.896 54 Q CB 1.220 29.163 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 5.154 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 0.630 116.793 115.700 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 57.727 58.200 0.691 0.000 0.870 56 S CB 1.499 64.975 63.200 0.459 0.000 1.112 56 S HN 0.562 nan 8.310 nan 0.000 0.466 57 F N 2.995 123.150 119.950 0.342 0.000 2.410 57 F HA 0.614 5.141 4.527 0.000 0.000 0.334 57 F C 0.047 175.788 175.800 -0.098 0.000 1.134 57 F CA 0.680 58.518 58.000 -0.269 0.000 1.227 57 F CB 0.578 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 4.585 124.193 120.400 -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 -1.176 52.380 54.000 -0.739 0.000 0.724 58 D CB 1.571 42.240 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 0.518 177.824 177.300 0.009 0.000 1.727 59 P CA -0.206 62.960 63.100 0.109 0.000 1.134 59 P CB -0.295 31.556 31.700 0.251 0.000 1.876 60 I N -0.365 120.162 120.570 -0.071 0.000 3.488 60 I HA 0.375 4.545 4.170 0.000 0.000 0.259 60 I C 0.382 176.474 176.117 -0.041 0.000 1.247 60 I CA -0.943 60.329 61.300 -0.046 0.000 0.812 60 I CB 0.032 38.008 38.000 -0.041 0.000 1.672 60 I HN 0.027 nan 8.210 nan 0.000 0.819 61 S N 1.739 117.422 115.700 -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 56.917 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 -0.973 176.296 177.300 -0.050 0.000 1.286 62 P CA -0.061 62.996 63.100 -0.073 0.000 0.772 62 P CB 0.738 32.384 31.700 -0.090 0.000 0.862 69 N N -0.208 118.529 118.700 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 53.953 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 1.262 121.899 120.570 0.110 0.000 2.163 70 I HA -0.177 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 1.265 62.638 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 4.042 4.320 0.000 0.000 0.220 71 A C 2.225 179.893 177.584 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 0.864 122.137 121.300 -0.044 0.000 2.350 72 W HA -0.204 4.456 4.660 0.000 0.000 0.289 72 W C 2.024 178.426 176.519 -0.195 0.000 1.215 72 W CA 1.897 59.187 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 -0.863 118.760 119.800 -0.295 0.000 2.291 73 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 73 Q C 0.593 176.020 176.000 -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 -0.744 0.000 0.927 73 Q HN 0.569 nan 8.270 nan 0.000 0.450 74 Y N -0.608 119.527 120.300 -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 38.577 38.460 -0.167 0.000 1.190 74 Y HN -0.089 nan 8.280 nan 0.000 0.535 75 S N -1.280 114.223 115.700 -0.328 0.000 2.672 75 S HA 0.180 4.650 4.470 0.000 0.000 0.276 75 S C 0.555 174.932 174.600 -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 64.426 63.200 -0.262 0.000 0.998 75 S HN 0.121 nan 8.310 nan 0.000 0.542 76 D N 0.749 120.991 120.400 -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 0.729 54.542 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 -0.519 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 -0.570 0.000 1.047 77 V CA 1.665 63.622 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 0.828 119.059 118.700 -0.782 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 -0.529 0.000 1.037 78 N CA 2.124 54.565 53.050 -1.014 0.000 0.855 78 N CB -0.373 37.278 38.487 -1.393 0.000 1.033 78 N HN 0.246 nan 8.380 nan 0.000 0.423 79 V N -0.152 119.472 119.914 -0.484 0.000 2.287 79 V HA -0.224 3.896 4.120 0.000 0.000 0.248 79 V C 2.368 178.372 176.094 -0.149 0.000 1.053 79 V CA 1.699 63.866 62.300 -0.221 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 0.370 120.035 119.914 -0.415 0.000 2.343 80 V HA -0.252 3.868 4.120 0.000 0.000 0.247 80 V C 2.720 178.426 176.094 -0.647 0.000 1.051 80 V CA 2.032 63.960 62.300 -0.619 0.000 1.036 80 V CB -1.220 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 -0.417 122.007 122.820 -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 1.988 53.891 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 -0.702 119.203 119.914 -0.016 0.000 2.283 82 V HA -0.202 3.918 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 1.886 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 -0.621 118.388 119.070 -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 0.695 119.768 119.070 0.004 0.000 2.352 84 H HA -0.103 4.453 4.556 0.000 0.000 0.299 84 H C 2.111 177.450 175.328 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 1.132 124.001 122.820 0.083 0.000 1.933 85 A HA -0.105 4.215 4.320 0.000 0.000 0.218 85 A C 2.853 180.377 177.584 -0.099 0.000 1.175 85 A CA 1.196 53.275 52.037 0.070 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 -0.630 0.000 1.072 86 L CA 1.129 55.513 54.840 -0.760 0.000 0.744 86 L CB -0.575 40.704 42.059 -1.300 0.000 0.895 86 L HN 0.353 nan 8.230 nan 0.000 0.433 87 L N -0.375 120.689 121.223 -0.265 0.000 2.127 87 L HA -0.195 4.145 4.340 0.000 0.000 0.211 87 L C 2.349 179.187 176.870 -0.053 0.000 1.089 87 L CA 1.831 56.733 54.840 0.104 0.000 0.757 87 L CB -0.736 41.454 42.059 0.217 0.000 0.899 87 L HN 0.466 nan 8.230 nan 0.000 0.434 88 T N -4.994 109.409 114.554 -0.251 0.000 3.145 88 T HA 0.048 4.398 4.350 0.000 0.000 0.255 88 T C 1.661 176.126 174.700 -0.392 0.000 1.039 88 T CA 0.352 62.304 62.100 -0.247 0.000 0.928 88 T CB 0.075 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 0.532 115.923 115.700 -0.515 0.000 2.461 89 S HA 0.378 4.848 4.470 0.000 0.000 0.228 89 S C 2.096 176.476 174.600 -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 0.621 109.306 108.800 -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 3.093 124.256 121.223 -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 0.426 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 3.250 122.805 119.914 -0.598 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 1.169 62.683 62.300 -1.310 0.000 1.149 93 V CB -0.322 31.063 31.823 -0.731 0.000 0.914 93 V HN 0.994 nan 8.190 nan 0.000 0.487 94 S N 2.861 118.056 115.700 -0.841 0.000 2.683 94 S HA 0.454 4.925 4.470 0.000 0.000 0.269 94 S C -1.059 173.485 174.600 -0.094 0.000 1.165 94 S CA -1.169 56.855 58.200 -0.292 0.000 0.840 94 S CB 1.336 64.437 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 -0.561 176.058 176.600 0.032 0.000 1.036 95 E CA -0.623 55.787 56.400 0.017 0.000 0.864 95 E CB 1.461 31.162 29.700 0.001 0.000 1.035 95 E HN 0.671 nan 8.360 nan 0.000 0.408 96 V N -0.478 119.457 119.914 0.034 0.000 2.971 96 V HA 0.448 4.568 4.120 0.000 0.000 0.309 96 V C -1.014 175.038 176.094 -0.070 0.000 1.130 96 V CA -1.204 61.090 62.300 -0.011 0.000 0.964 96 V CB 2.293 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 3.020 123.361 120.400 -0.100 0.000 2.163 97 D HA 0.752 5.392 4.640 0.000 0.000 0.248 97 D C -0.207 175.958 176.300 -0.224 0.000 1.035 97 D CA 0.104 54.022 54.000 -0.136 0.000 0.872 97 D CB 2.374 43.108 40.800 -0.109 0.000 1.183 97 D HN 0.941 nan 8.370 nan 0.000 0.445 98 I N -2.279 118.131 120.570 -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 2.291 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 3.402 123.111 119.914 -0.343 0.000 2.483 99 V HA 0.465 4.585 4.120 0.000 0.000 0.297 99 V C 0.206 176.229 176.094 -0.118 0.000 1.027 99 V CA -0.410 61.774 62.300 -0.193 0.000 0.855 99 V CB 1.112 32.847 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 0.493 175.516 174.990 0.055 0.000 1.433 100 C CA -0.208 58.798 59.018 -0.019 0.000 1.714 100 C CB 1.618 29.346 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 5.002 4.350 0.000 0.000 0.292 101 T C -0.605 174.140 174.700 0.076 0.000 1.043 101 T CA -0.623 61.525 62.100 0.080 0.000 1.003 101 T CB 1.318 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 1.711 122.988 121.223 0.090 0.000 3.255 102 L HA 0.463 4.803 4.340 0.000 0.000 0.293 102 L C -2.694 174.235 176.870 0.098 0.000 1.302 102 L CA -1.024 53.863 54.840 0.078 0.000 0.977 102 L CB 0.886 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 1.491 33.245 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 -0.177 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 -0.799 41.387 42.059 0.211 0.000 0.893 104 L HN 0.617 nan 8.230 nan 0.000 0.432 105 T N -4.752 109.913 114.554 0.184 0.000 3.148 105 T HA -0.006 4.344 4.350 0.000 0.000 0.253 105 T C 1.516 176.293 174.700 0.128 0.000 1.134 105 T CA 0.333 62.524 62.100 0.152 0.000 1.051 105 T CB 0.108 69.033 68.868 0.095 0.000 0.959 105 T HN 0.201 nan 8.240 nan 0.000 0.525 106 E N 0.225 120.503 120.200 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 56.885 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 4.405 4.550 0.000 0.000 0.291 107 Y C 0.184 175.869 175.900 -0.359 0.000 1.137 107 Y CA 1.166 59.130 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 0.980 121.395 120.300 0.191 0.000 2.393 108 Y HA 0.261 4.811 4.550 0.000 0.000 0.341 108 Y C 0.082 176.014 175.900 0.054 0.000 0.988 108 Y CA -1.584 56.586 58.100 0.117 0.000 1.078 108 Y CB 0.768 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 0.909 121.421 120.400 0.187 0.000 2.433 109 D HA 0.109 4.749 4.640 0.000 0.000 0.255 109 D C 1.218 177.580 176.300 0.105 0.000 1.226 109 D CA -0.665 53.397 54.000 0.103 0.000 1.015 109 D CB 0.534 41.368 40.800 0.056 0.000 1.091 109 D HN 0.555 nan 8.370 nan 0.000 0.527 110 R N -0.587 119.947 120.500 0.056 0.000 2.185 110 R HA -0.150 4.190 4.340 0.000 0.000 0.247 110 R C 0.280 176.597 176.300 0.027 0.000 1.159 110 R CA 1.243 57.362 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 0.394 nan 8.270 nan 0.000 0.458 111 N N 1.024 119.748 118.700 0.039 0.000 2.276 111 N HA 0.006 4.746 4.740 0.000 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 38.978 38.487 0.029 0.000 1.014 111 N HN 0.185 nan 8.380 nan 0.000 0.491 112 N N 0.971 119.706 118.700 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 -1.036 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 0.232 120.169 119.800 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 1.272 30.070 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 0.011 177.193 177.300 -0.196 0.000 1.193 114 P CA 0.145 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 1.740 120.259 118.700 -0.300 0.000 2.443 115 N HA 0.272 5.012 4.740 0.000 0.000 0.294 115 N C 0.676 176.050 175.510 -0.227 0.000 1.289 115 N CA 0.003 52.939 53.050 -0.190 0.000 0.966 115 N CB 0.660 39.065 38.487 -0.137 0.000 1.122 115 N HN 0.223 nan 8.380 nan 0.000 0.569 116 T N -0.321 114.199 114.554 -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 -0.107 61.965 62.100 -0.047 0.000 0.991 116 T CB 0.261 69.104 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 0.728 119.389 118.700 -0.065 0.000 2.120 118 N HA -0.110 4.630 4.740 0.000 0.000 0.188 118 N C 1.902 177.461 175.510 0.083 0.000 1.024 118 N CA 0.907 53.939 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 1.295 121.894 120.570 0.047 0.000 2.179 119 I HA -0.198 3.972 4.170 0.000 0.000 0.242 119 I C 1.888 178.037 176.117 0.053 0.000 1.088 119 I CA 1.092 62.426 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 0.535 120.743 120.200 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 0.719 57.124 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 0.870 121.360 120.500 -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 57.039 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 1.251 121.769 120.400 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 0.090 0.000 1.048 122 K CA 1.646 58.037 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 0.107 120.582 120.400 0.125 0.000 2.009 123 K HA -0.125 4.195 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 1.492 57.872 56.287 0.155 0.000 0.929 123 K CB -0.264 32.292 32.500 0.093 0.000 0.714 123 K HN 0.150 nan 8.250 nan 0.000 0.440 124 A N 1.806 124.648 122.820 0.036 0.000 2.032 124 A HA -0.262 4.059 4.320 0.000 0.000 0.221 124 A C 1.911 179.465 177.584 -0.050 0.000 1.165 124 A CA 1.998 54.036 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 -0.626 117.989 118.700 -0.142 0.000 2.104 125 N HA -0.121 4.619 4.740 0.000 0.000 0.190 125 N C 0.990 176.271 175.510 -0.381 0.000 1.024 125 N CA 1.569 54.425 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 -0.681 119.238 119.950 -0.051 0.000 2.816 126 F HA 0.168 4.695 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 -0.053 57.921 58.000 -0.042 0.000 1.421 126 F CB 0.181 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 56.327 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 -0.368 176.262 176.600 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 3.013 123.436 120.400 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 -0.073 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 1.575 122.131 120.570 -0.024 0.000 2.785 130 I HA 0.356 4.526 4.170 0.000 0.000 0.302 130 I C -0.834 175.295 176.117 0.020 0.000 1.069 130 I CA -0.373 60.906 61.300 -0.035 0.000 1.045 130 I CB 2.225 40.066 38.000 -0.265 0.000 1.236 130 I HN 0.791 nan 8.210 nan 0.000 0.429 131 T N 4.404 119.041 114.554 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 2.315 123.600 121.223 0.104 0.000 2.322 132 L HA 0.639 4.979 4.340 0.000 0.000 0.281 132 L C -0.714 176.081 176.870 -0.126 0.000 1.014 132 L CA -0.579 54.244 54.840 -0.027 0.000 0.815 132 L CB 1.286 43.356 42.059 0.018 0.000 1.247 132 L HN 0.702 nan 8.230 nan 0.000 0.421 133 N N 3.606 122.137 118.700 -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 1.021 53.864 53.050 -0.344 0.000 0.928 133 N CB 0.751 38.852 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 0.276 45.283 45.100 -0.156 0.000 0.922 134 G HN 0.981 nan 8.290 nan 0.000 0.503 135 G N -1.509 107.235 108.800 -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 -0.199 120.197 120.400 -0.007 0.000 2.198 136 D HA 0.700 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 0.105 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 1.231 115.837 114.554 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 61.679 62.100 0.209 0.000 1.039 137 T CB 0.619 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 0.316 4.844 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 -0.262 57.807 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 0.345 nan 8.300 nan 0.000 0.588 139 T N 3.412 118.116 114.554 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 0.058 68.975 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 -0.349 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 4.051 124.444 120.400 -0.013 0.000 3.215 141 K HA 0.133 4.453 4.320 0.000 0.000 0.171 141 K C 0.059 176.644 176.600 -0.025 0.000 1.127 141 K CA -0.050 56.233 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 0.733 121.109 120.400 -0.040 0.000 2.414 142 D HA 0.128 4.768 4.640 0.000 0.000 0.242 142 D C -1.175 175.076 176.300 -0.081 0.000 1.129 142 D CA 0.162 54.135 54.000 -0.045 0.000 0.885 142 D CB 0.641 41.414 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 4.413 4.120 0.000 0.000 0.292 143 V C -0.123 175.950 176.094 -0.034 0.000 1.021 143 V CA -0.925 61.330 62.300 -0.076 0.000 0.850 143 V CB 1.577 33.391 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 -0.781 175.856 176.600 0.061 0.000 0.961 144 K CA -0.629 55.679 56.287 0.035 0.000 0.876 144 K CB 2.721 35.249 32.500 0.047 0.000 1.077 144 K HN 0.384 nan 8.250 nan 0.000 0.440 145 V N 2.801 122.774 119.914 0.099 0.000 2.604 145 V HA 0.504 4.624 4.120 0.000 0.000 0.305 145 V C -0.211 175.987 176.094 0.173 0.000 1.043 145 V CA -0.796 61.592 62.300 0.145 0.000 0.888 145 V CB 1.790 33.722 31.823 0.182 0.000 0.995 145 V HN 0.665 nan 8.190 nan 0.000 0.429 146 M N 5.758 125.392 119.600 0.056 0.000 2.591 146 M HA 0.531 5.011 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 3.155 35.694 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 32.327 31.700 -0.787 0.000 1.006 148 E N 0.182 120.327 120.200 -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 1.162 57.544 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 0.788 116.492 115.700 0.007 0.000 2.353 149 S HA -0.176 4.294 4.470 0.000 0.000 0.222 149 S C 2.103 176.695 174.600 -0.013 0.000 1.035 149 S CA 1.152 59.352 58.200 -0.001 0.000 1.025 149 S CB -0.416 62.791 63.200 0.013 0.000 0.902 149 S HN 0.187 nan 8.310 nan 0.000 0.440 150 I N 2.301 122.868 120.570 -0.006 0.000 2.113 150 I HA -0.184 3.986 4.170 0.000 0.000 0.242 150 I C -0.719 175.391 176.117 -0.011 0.000 1.064 150 I CA 1.569 62.865 61.300 -0.007 0.000 1.320 150 I CB -1.885 36.115 38.000 0.000 0.000 1.028 150 I HN 0.313 nan 8.210 nan 0.000 0.406 151 P HA -0.204 nan 4.420 nan 0.000 0.216 151 P C 1.433 178.735 177.300 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 -0.661 122.153 122.820 -0.010 0.000 2.014 152 A HA 0.037 4.357 4.320 0.000 0.000 0.218 152 A C 2.254 179.812 177.584 -0.043 0.000 1.163 152 A CA 1.750 53.776 52.037 -0.019 0.000 0.652 152 A CB -1.441 17.544 19.000 -0.026 0.000 0.808 152 A HN 0.313 nan 8.150 nan 0.000 0.449 153 G N -2.852 105.925 108.800 -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 0.426 nan 8.290 nan 0.000 0.550 154 Y N 2.616 122.839 120.300 -0.129 0.000 2.097 154 Y HA -0.269 4.281 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 2.236 60.265 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 1.822 178.209 176.600 -0.356 0.000 1.007 155 E CA 1.479 57.673 56.400 -0.343 0.000 0.845 155 E CB -0.572 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 1.004 120.694 119.914 -0.373 0.000 2.446 156 V HA -0.120 4.000 4.120 0.000 0.000 0.244 156 V C 2.311 178.172 176.094 -0.389 0.000 1.039 156 V CA 1.008 63.031 62.300 -0.461 0.000 1.045 156 V CB -0.278 31.106 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 -0.333 0.000 2.127 157 L HA -0.261 4.079 4.340 0.000 0.000 0.211 157 L C 2.645 179.351 176.870 -0.275 0.000 1.089 157 L CA 1.604 56.292 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 0.398 nan 8.230 nan 0.000 0.434 158 Q N -0.140 119.412 119.800 -0.413 0.000 2.135 158 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 158 Q C 1.955 177.819 176.000 -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 -0.229 119.835 120.200 -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 29.893 29.700 -0.148 0.000 0.795 159 E HN 0.081 nan 8.360 nan 0.000 0.504 160 L N 1.459 122.568 121.223 -0.189 0.000 2.417 160 L HA 0.102 4.442 4.340 0.000 0.000 0.268 160 L C 0.100 176.920 176.870 -0.084 0.000 1.158 160 L CA 0.218 54.955 54.840 -0.172 0.000 0.819 160 L CB 0.737 42.655 42.059 -0.234 0.000 1.112 160 L HN -0.122 nan 8.230 nan 0.000 0.458 161 D N 0.440 120.818 120.400 -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 -0.173 53.822 54.000 -0.008 0.000 0.894 161 D CB 0.962 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 2.862 123.064 120.200 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 -0.165 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 4.387 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 -0.089 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 4.938 4.640 0.000 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 0.052 115.861 115.700 0.183 0.000 2.546 165 S HA 0.498 4.968 4.470 0.000 0.000 0.272 165 S C -1.085 173.643 174.600 0.213 0.000 1.140 165 S CA -1.028 57.267 58.200 0.159 0.000 0.920 165 S CB 1.330 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 3.167 124.461 121.223 0.119 0.000 2.292 166 L HA 0.571 4.911 4.340 0.000 0.000 0.284 166 L C -0.677 176.225 176.870 0.053 0.000 1.065 166 L CA -0.798 54.106 54.840 0.107 0.000 0.806 166 L CB 1.106 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 6.458 126.926 120.570 -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 60.848 61.300 -0.138 0.000 1.227 168 I CB 1.510 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 5.306 125.781 120.570 -0.158 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 -0.370 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 7.194 127.552 120.400 -0.071 0.000 2.392 170 D HA 0.322 4.962 4.640 0.000 0.000 0.228 170 D C -1.151 175.125 176.300 -0.040 0.000 1.074 170 D CA -0.437 53.534 54.000 -0.048 0.000 0.838 170 D CB 1.391 42.172 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 0.374 177.217 176.870 -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 42.828 42.059 -0.041 0.000 1.224 171 L HN 0.443 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 0.422 4.383 3.960 0.000 0.000 0.280 172 G HA3 0.422 4.383 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 -0.172 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 0.047 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 1.343 176.198 174.900 -0.075 0.000 1.150 173 G CA 2.160 47.204 45.100 -0.093 0.000 0.776 173 G HN 1.182 nan 8.290 nan 0.000 0.542 174 T N -2.861 111.656 114.554 -0.062 0.000 3.144 174 T HA 0.361 4.711 4.350 0.000 0.000 0.290 174 T C 0.435 175.123 174.700 -0.019 0.000 0.966 174 T CA 0.681 62.755 62.100 -0.044 0.000 0.907 174 T CB 0.505 69.343 68.868 -0.050 0.000 1.152 174 T HN 0.504 nan 8.240 nan 0.000 0.532 175 T N 0.134 114.679 114.554 -0.015 0.000 2.864 175 T HA 0.740 5.090 4.350 0.000 0.000 0.299 175 T C -1.768 172.936 174.700 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 1.478 122.717 121.223 0.027 0.000 2.406 176 L HA 0.726 5.066 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 54.598 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 5.919 126.343 120.400 0.040 0.000 2.375 177 D HA 0.596 5.236 4.640 0.000 0.000 0.247 177 D C -0.571 175.745 176.300 0.026 0.000 1.061 177 D CA 0.214 54.260 54.000 0.078 0.000 0.834 177 D CB 2.405 43.251 40.800 0.077 0.000 1.247 177 D HN 0.451 nan 8.370 nan 0.000 0.489 178 I N 1.137 121.739 120.570 0.055 0.000 2.509 178 I HA 0.416 4.586 4.170 0.000 0.000 0.293 178 I C -0.046 176.060 176.117 -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 -0.414 0.000 1.267 178 I HN 0.303 nan 8.210 nan 0.000 0.430 179 S N 4.492 120.131 115.700 -0.102 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 -1.889 174.176 176.000 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 4.547 124.500 119.914 0.065 0.000 2.495 181 V HA 0.422 4.542 4.120 0.000 0.000 0.298 181 V C 0.053 176.176 176.094 0.047 0.000 1.031 181 V CA -0.965 61.358 62.300 0.039 0.000 0.871 181 V CB 1.676 33.509 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 4.747 4.480 0.000 0.000 0.341 182 M C 1.044 177.355 176.300 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 32.847 32.600 0.037 0.000 1.497 182 M HN 0.836 nan 8.290 nan 0.000 0.456 183 G N 2.223 111.028 108.800 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 0.265 175.152 174.900 -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 4.142 4.320 0.000 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 0.049 121.313 121.223 0.068 0.000 4.061 185 L HA -0.301 4.039 4.340 0.000 0.000 0.466 185 L C 0.862 177.771 176.870 0.064 0.000 1.140 185 L CA 1.083 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 -1.446 114.280 115.700 0.043 0.000 2.671 186 S HA 0.504 4.974 4.470 0.000 0.000 0.220 186 S C 0.739 175.358 174.600 0.031 0.000 0.951 186 S CA 0.189 58.411 58.200 0.036 0.000 0.932 186 S CB 0.866 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 0.569 109.386 108.800 0.028 0.000 2.352 187 G HA2 0.310 4.270 3.960 0.000 0.000 0.303 187 G HA3 0.310 4.270 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 0.264 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 0.183 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 -2.198 174.535 176.600 0.220 0.000 0.947 190 K CA -0.544 55.802 56.287 0.099 0.000 0.854 190 K CB 1.091 33.590 32.500 -0.001 0.000 1.401 190 K HN 0.187 nan 8.250 nan 0.000 0.415 191 I N 3.121 123.789 120.570 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 1.973 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 0.627 5.177 4.550 0.000 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 40.398 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 0.343 4.303 3.960 0.000 0.000 0.316 193 G HA3 0.343 4.303 3.960 0.000 0.000 0.316 193 G C -1.587 173.425 174.900 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 1.127 121.656 120.400 0.215 0.000 2.421 194 D HA 0.213 4.853 4.640 0.000 0.000 0.254 194 D C 1.015 177.377 176.300 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 1.214 116.959 115.700 0.076 0.000 2.634 195 S HA -0.012 4.458 4.470 0.000 0.000 0.221 195 S C 1.445 176.067 174.600 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 63.052 63.200 0.043 0.000 0.780 195 S HN 0.289 nan 8.310 nan 0.000 0.498 196 S N 1.639 117.366 115.700 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 -0.170 58.048 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 5.284 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 -0.849 53.990 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 0.578 109.364 108.800 -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 45.122 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 -0.135 3.985 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 2.682 64.950 62.300 -0.055 0.000 1.081 199 V CB -0.328 31.456 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 1.741 59.904 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 1.266 122.466 121.223 -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 1.726 56.549 54.840 -0.029 0.000 0.745 201 L CB -0.442 41.602 42.059 -0.025 0.000 0.892 201 L HN 0.283 nan 8.230 nan 0.000 0.431 202 V N -0.696 119.199 119.914 -0.031 0.000 2.343 202 V HA -0.273 3.847 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 2.233 64.516 62.300 -0.028 0.000 1.036 202 V CB -1.243 30.561 31.823 -0.031 0.000 0.654 202 V HN 0.502 nan 8.190 nan 0.000 0.451 203 T N 1.156 115.685 114.554 -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 2.370 64.442 62.100 -0.046 0.000 1.156 203 T CB -0.478 68.350 68.868 -0.068 0.000 0.863 203 T HN 0.757 nan 8.240 nan 0.000 0.430 204 S N 1.810 117.489 115.700 -0.036 0.000 2.399 204 S HA 0.042 4.512 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 0.951 59.134 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 1.322 124.132 122.820 -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 53.601 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 -0.026 119.884 119.914 -0.007 0.000 2.323 206 V HA -0.200 3.920 4.120 0.000 0.000 0.244 206 V C 2.327 178.422 176.094 0.002 0.000 1.041 206 V CA 2.127 64.428 62.300 0.001 0.000 1.025 206 V CB -0.559 31.266 31.823 0.003 0.000 0.656 206 V HN 0.525 nan 8.190 nan 0.000 0.451 207 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 -0.125 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 1.831 178.132 176.300 0.002 0.000 0.964 208 D CA 0.632 54.631 54.000 -0.001 0.000 0.875 208 D CB 0.101 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 0.594 123.416 122.820 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 0.919 52.960 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 0.573 121.803 121.223 0.010 0.000 2.366 210 L HA 0.217 4.557 4.340 0.000 0.000 0.266 210 L C -0.236 176.639 176.870 0.010 0.000 1.010 210 L CA -0.485 54.362 54.840 0.012 0.000 0.879 210 L CB 1.651 43.721 42.059 0.018 0.000 1.228 210 L HN 0.001 nan 8.230 nan 0.000 0.439 211 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 2.610 123.837 121.223 0.006 0.000 2.346 212 L HA 0.641 4.981 4.340 0.000 0.000 0.274 212 L C 0.225 177.097 176.870 0.003 0.000 1.007 212 L CA -0.764 54.080 54.840 0.007 0.000 0.818 212 L CB 1.306 43.369 42.059 0.007 0.000 1.284 212 L HN 0.521 nan 8.230 nan 0.000 0.424 213 A N 4.257 127.080 122.820 0.005 0.000 2.513 213 A HA 0.148 4.468 4.320 0.000 0.000 0.274 213 A C 0.361 177.941 177.584 -0.006 0.000 1.115 213 A CA -0.026 52.013 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 2.689 123.184 120.500 -0.009 0.000 2.824 214 R HA 0.205 4.545 4.340 0.000 0.000 0.240 214 R C 0.133 176.421 176.300 -0.020 0.000 1.548 214 R CA 0.831 56.920 56.100 -0.017 0.000 1.119 214 R CB -0.495 29.796 30.300 -0.015 0.000 1.189 214 R HN 0.838 nan 8.270 nan 0.000 0.596 215 T N -3.045 111.492 114.554 -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 1.007 121.364 120.400 -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 1.347 46.468 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 2.289 176.866 174.600 -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 62.899 63.200 0.011 0.000 0.769 218 S HN 0.630 nan 8.310 nan 0.000 0.536 219 S N 0.940 116.536 115.700 -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 -0.343 0.000 1.019 219 S CA 0.825 58.840 58.200 -0.307 0.000 0.982 219 S CB -0.972 61.948 63.200 -0.467 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 0.010 0.000 2.263 220 Y HA 0.217 4.767 4.550 0.000 0.000 0.292 220 Y C 2.376 178.313 175.900 0.061 0.000 1.130 220 Y CA 0.470 58.594 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 -0.542 120.780 121.223 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 1.465 56.388 54.840 0.137 0.000 0.744 221 L CB -0.622 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 -0.383 122.460 122.820 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 2.174 54.219 52.037 0.014 0.000 0.633 222 A CB -0.764 18.218 19.000 -0.029 0.000 0.819 222 A HN 0.521 nan 8.150 nan 0.000 0.448 223 D N -0.123 120.276 120.400 -0.001 0.000 2.097 223 D HA -0.135 4.505 4.640 0.000 0.000 0.195 223 D C 1.398 177.718 176.300 0.034 0.000 0.989 223 D CA 1.482 55.479 54.000 -0.006 0.000 0.827 223 D CB -0.361 40.429 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 -0.114 4.526 4.640 0.000 0.000 0.196 224 D C 2.287 178.716 176.300 0.216 0.000 0.992 224 D CA 0.448 54.581 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 0.740 121.415 120.570 0.176 0.000 2.202 225 I HA -0.214 3.956 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 61.900 61.300 0.152 0.000 1.368 225 I CB -0.098 37.971 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 63.353 61.300 -0.024 0.000 1.347 226 I CB -0.881 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 3.896 4.170 0.000 0.000 0.245 227 I C 1.688 177.551 176.117 -0.424 0.000 1.100 227 I CA 1.282 62.397 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 1.110 120.059 119.070 -0.202 0.000 2.550 228 H HA 0.163 4.720 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 -0.041 29.353 29.762 -0.613 0.000 1.528 228 H HN 0.457 nan 8.280 nan 0.000 0.539 229 R N 0.700 121.217 120.500 0.029 0.000 2.237 229 R HA -0.029 4.311 4.340 0.000 0.000 0.219 229 R C 0.875 177.202 176.300 0.045 0.000 1.080 229 R CA 0.894 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 0.046 4.366 4.320 0.000 0.000 0.197 230 K C -0.549 176.084 176.600 0.055 0.000 1.025 230 K CA 0.135 56.443 56.287 0.034 0.000 1.104 230 K CB 0.505 33.013 32.500 0.014 0.000 0.855 230 K HN 0.063 nan 8.250 nan 0.000 0.531 231 D N 0.625 121.080 120.400 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 0.385 41.276 40.800 0.150 0.000 1.039 231 D HN -0.139 nan 8.370 nan 0.000 0.516 232 N N 2.826 121.577 118.700 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 0.622 53.715 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 0.505 nan 8.380 nan 0.000 0.434 233 N N 0.618 119.361 118.700 0.071 0.000 2.025 233 N HA -0.193 4.547 4.740 0.000 0.000 0.194 233 N C 1.779 177.313 175.510 0.039 0.000 1.044 233 N CA 0.906 53.985 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 1.943 122.226 120.300 -0.029 0.000 2.145 234 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 234 Y C 2.380 178.247 175.900 -0.054 0.000 1.145 234 Y CA 1.329 59.378 58.100 -0.085 0.000 1.148 234 Y CB -0.397 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 0.159 121.502 121.223 0.199 0.000 2.042 235 L HA -0.292 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 -0.611 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 -0.473 119.917 120.400 -0.017 0.000 2.057 236 K HA -0.245 4.075 4.320 0.000 0.000 0.207 236 K C 2.224 178.775 176.600 -0.083 0.000 1.049 236 K CA 1.441 57.706 56.287 -0.037 0.000 0.931 236 K CB -0.072 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 4.249 4.340 0.000 0.000 0.199 237 Q C 1.889 177.754 176.000 -0.226 0.000 0.966 237 Q CA 1.416 57.102 55.803 -0.195 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 4.491 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 1.456 121.992 120.570 -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 1.448 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 3.027 121.713 118.700 -0.023 0.000 2.573 240 N HA -0.086 4.654 4.740 0.000 0.000 0.187 240 N C 0.203 175.706 175.510 -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 38.847 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 0.110 4.750 4.640 0.000 0.000 0.236 241 D C 0.582 176.883 176.300 0.001 0.000 1.068 241 D CA -0.219 53.780 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 -0.138 4.213 4.350 0.000 0.000 0.191 242 E C 1.270 177.874 176.600 0.007 0.000 0.985 242 E CA 0.666 57.068 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 1.350 120.053 118.700 0.006 0.000 2.166 243 N HA -0.134 4.606 4.740 0.000 0.000 0.186 243 N C 1.433 176.948 175.510 0.009 0.000 1.019 243 N CA 0.993 54.047 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 0.651 121.057 120.400 0.010 0.000 2.365 244 K HA 0.091 4.411 4.320 0.000 0.000 0.199 244 K C 1.918 178.528 176.600 0.017 0.000 1.045 244 K CA 0.352 56.646 56.287 0.012 0.000 0.962 244 K CB 0.158 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 1.071 121.652 120.570 0.018 0.000 2.233 245 I HA -0.257 3.913 4.170 0.000 0.000 0.243 245 I C 2.541 178.671 176.117 0.023 0.000 1.093 245 I CA 1.276 62.591 61.300 0.024 0.000 1.380 245 I CB -0.378 37.637 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 4.347 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 -0.482 62.725 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 4.107 4.170 0.000 0.000 0.240 247 I C 2.592 178.717 176.117 0.012 0.000 1.081 247 I CA 0.736 62.042 61.300 0.011 0.000 1.353 247 I CB -1.677 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 0.784 120.708 119.914 0.017 0.000 2.490 248 V HA -0.250 3.870 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 2.111 64.422 62.300 0.019 0.000 1.064 248 V CB -1.167 30.673 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 1.646 63.757 62.100 0.018 0.000 1.136 249 T CB -0.179 68.702 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 57.341 56.400 0.006 0.000 0.809 250 E CB -0.336 29.368 29.700 0.005 0.000 0.756 250 E HN 0.422 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 -0.029 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 1.343 53.381 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 -0.078 119.523 119.600 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 1.719 57.018 55.300 -0.001 0.000 1.119 252 M CB -0.302 32.301 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 1.394 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 2.005 178.599 176.600 -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 4.238 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 1.292 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 4.185 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 1.317 56.145 54.840 -0.020 0.000 0.749 256 L CB -0.503 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 0.278 120.767 120.500 -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 1.286 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 4.206 4.320 0.000 0.000 0.206 258 K C 1.960 178.542 176.600 -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 1.866 123.071 121.223 -0.030 0.000 1.994 259 L HA -0.192 4.148 4.340 0.000 0.000 0.208 259 L C 2.054 178.895 176.870 -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 1.061 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 0.422 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 -0.217 4.123 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 2.038 57.807 55.803 -0.058 0.000 0.846 261 Q CB -0.118 28.599 28.738 -0.036 0.000 0.902 261 Q HN 0.144 nan 8.270 nan 0.000 0.421 262 R N -0.463 119.997 120.500 -0.066 0.000 2.062 262 R HA -0.075 4.265 4.340 0.000 0.000 0.229 262 R C 2.235 178.469 176.300 -0.110 0.000 1.128 262 R CA 1.469 57.526 56.100 -0.072 0.000 0.960 262 R CB -0.538 29.732 30.300 -0.049 0.000 0.855 262 R HN 0.318 nan 8.270 nan 0.000 0.432 263 V N -0.187 119.659 119.914 -0.114 0.000 2.392 263 V HA -0.201 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 1.779 63.995 62.300 -0.141 0.000 1.051 263 V CB -0.689 31.064 31.823 -0.117 0.000 0.658 263 V HN 0.298 nan 8.190 nan 0.000 0.455 264 L N 0.414 121.495 121.223 -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 -0.278 0.000 1.078 264 L CA 1.957 56.541 54.840 -0.427 0.000 0.749 264 L CB -1.020 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 -0.321 118.286 118.700 -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 1.888 54.891 53.050 -0.080 0.000 0.852 265 N CB -0.396 38.057 38.487 -0.056 0.000 1.003 265 N HN 0.299 nan 8.380 nan 0.000 0.424 266 T N 2.171 116.638 114.554 -0.145 0.000 2.821 266 T HA 0.035 4.385 4.350 0.000 0.000 0.267 266 T C 2.082 176.785 174.700 0.004 0.000 1.046 266 T CA 0.438 62.406 62.100 -0.220 0.000 1.139 266 T CB -0.160 68.480 68.868 -0.381 0.000 0.871 266 T HN 0.161 nan 8.240 nan 0.000 0.454 267 L N 1.139 122.364 121.223 0.004 0.000 2.261 267 L HA -0.085 4.255 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 1.146 56.075 54.840 0.148 0.000 0.777 267 L CB -0.708 41.399 42.059 0.080 0.000 0.910 267 L HN 0.396 nan 8.230 nan 0.000 0.440 268 N N -0.525 118.300 118.700 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 0.016 53.187 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 -0.113 120.189 120.200 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 0.268 56.684 56.400 0.027 0.000 0.912 269 E CB 0.359 30.052 29.700 -0.012 0.000 0.953 269 E HN 0.203 nan 8.360 nan 0.000 0.494 270 F N 0.909 120.948 119.950 0.149 0.000 2.450 270 F HA 0.364 4.891 4.527 0.000 0.000 0.332 270 F C 0.576 176.566 175.800 0.316 0.000 1.093 270 F CA -0.788 57.346 58.000 0.224 0.000 1.003 270 F CB 1.716 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 0.067 116.001 115.700 0.391 0.000 2.550 271 S HA 0.681 5.151 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 57.950 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 0.424 109.138 108.800 -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 0.323 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 0.304 120.670 120.300 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 -0.007 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 -2.240 112.488 114.554 0.291 0.000 2.990 274 T HA 0.252 4.602 4.350 0.000 0.000 0.249 274 T C -0.247 174.451 174.700 -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 -0.294 118.937 119.070 0.270 0.000 2.768 275 H HA 0.774 5.330 4.556 0.000 0.000 0.371 275 H C -1.271 174.205 175.328 0.247 0.000 1.151 275 H CA -0.789 55.432 56.048 0.287 0.000 1.165 275 H CB 2.219 32.187 29.762 0.344 0.000 1.722 275 H HN 0.038 nan 8.280 nan 0.000 0.543 276 V N 2.802 122.912 119.914 0.328 0.000 2.588 276 V HA 0.402 4.522 4.120 0.000 0.000 0.304 276 V C -0.501 175.603 176.094 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 33.822 31.823 0.206 0.000 0.996 276 V HN 0.725 nan 8.190 nan 0.000 0.425 277 M N 4.841 124.399 119.600 -0.070 0.000 2.393 277 M HA 0.749 5.229 4.480 0.000 0.000 0.299 277 M C -1.990 174.190 176.300 -0.199 0.000 1.103 277 M CA -0.523 54.693 55.300 -0.140 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 6.304 126.070 119.914 -0.246 0.000 2.448 278 V HA 0.624 4.744 4.120 0.000 0.000 0.295 278 V C -0.180 175.858 176.094 -0.092 0.000 1.025 278 V CA -0.530 61.689 62.300 -0.136 0.000 0.859 278 V CB 1.386 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 1.300 121.829 120.570 -0.068 0.000 3.466 279 I HA 1.090 5.260 4.170 0.000 0.000 0.311 279 I C 0.218 176.307 176.117 -0.046 0.000 1.155 279 I CA -0.749 60.520 61.300 -0.051 0.000 0.959 279 I CB 2.215 40.187 38.000 -0.048 0.000 1.332 279 I HN 1.004 nan 8.210 nan 0.000 0.483 280 G N 0.074 108.846 108.800 -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 -0.225 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 -0.141 108.612 108.800 -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 1.709 176.570 174.900 -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 0.140 108.905 108.800 -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 46.128 45.100 -0.048 0.000 0.791 282 G HN 0.567 nan 8.290 nan 0.000 0.537 283 A N 1.084 123.884 122.820 -0.032 0.000 1.892 283 A HA -0.161 4.159 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 1.916 53.943 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 4.168 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 1.353 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 0.649 121.861 121.223 -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 -5.911 114.656 120.570 -0.005 0.000 4.240 286 I HA 0.083 4.253 4.170 0.000 0.000 0.331 286 I C 2.367 178.500 176.117 0.027 0.000 1.381 286 I CA -0.325 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 0.091 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 4.212 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 2.342 61.446 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 0.619 nan 8.230 nan 0.000 0.453 288 D N 0.604 120.997 120.400 -0.010 0.000 2.123 288 D HA -0.091 4.549 4.640 0.000 0.000 0.196 288 D C 2.505 178.760 176.300 -0.077 0.000 0.992 288 D CA 1.826 55.782 54.000 -0.072 0.000 0.833 288 D CB -0.632 40.138 40.800 -0.050 0.000 0.954 288 D HN 0.703 nan 8.370 nan 0.000 0.455 289 A N 1.229 124.027 122.820 -0.037 0.000 1.865 289 A HA -0.172 4.148 4.320 0.000 0.000 0.217 289 A C 2.542 180.123 177.584 -0.003 0.000 1.191 289 A CA 2.402 54.425 52.037 -0.024 0.000 0.623 289 A CB -1.064 17.918 19.000 -0.031 0.000 0.826 289 A HN 0.235 nan 8.150 nan 0.000 0.444 290 V N -1.673 118.244 119.914 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 2.638 64.971 62.300 0.054 0.000 1.064 290 V CB -0.684 31.193 31.823 0.090 0.000 0.670 290 V HN 0.397 nan 8.190 nan 0.000 0.461 291 K N 0.993 121.273 120.400 -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 -0.537 119.776 120.400 -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 1.749 57.992 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 -0.049 0.000 2.251 293 H HA -0.137 4.419 4.556 0.000 0.000 0.294 293 H C 2.005 177.346 175.328 0.021 0.000 1.078 293 H CA 3.224 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 -1.750 112.872 114.554 0.114 0.000 2.929 294 T HA -0.179 4.171 4.350 0.000 0.000 0.271 294 T C 1.098 175.821 174.700 0.037 0.000 1.085 294 T CA 1.124 63.306 62.100 0.135 0.000 1.125 294 T CB -0.330 68.702 68.868 0.273 0.000 0.874 294 T HN 0.638 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 4.214 4.340 0.000 0.000 0.283 295 Q C -0.643 175.333 176.000 -0.040 0.000 1.234 295 Q CA 0.073 55.841 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 1.501 122.066 120.570 -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 0.232 61.538 61.300 0.010 0.000 1.374 296 I CB 0.731 38.801 38.000 0.117 0.000 1.423 296 I HN 0.228 nan 8.210 nan 0.000 0.549 297 R N 4.254 124.722 120.500 -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 2.794 123.154 120.400 -0.068 0.000 2.170 298 D HA -0.211 4.429 4.640 0.000 0.000 0.193 298 D C 0.890 177.138 176.300 -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 4.357 4.350 0.000 0.000 0.199 299 E C 1.306 177.808 176.600 -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 29.690 29.700 -0.021 0.000 0.843 299 E HN 0.239 nan 8.360 nan 0.000 0.530 300 R N -0.555 119.806 120.500 -0.232 0.000 2.509 300 R HA 0.221 4.561 4.340 0.000 0.000 0.297 300 R C -0.567 175.446 176.300 -0.478 0.000 0.951 300 R CA -0.312 55.636 56.100 -0.252 0.000 1.103 300 R CB 0.518 30.677 30.300 -0.235 0.000 1.283 300 R HN 0.066 nan 8.270 nan 0.000 0.534 301 F N 1.139 120.671 119.950 -0.696 0.000 2.404 301 F HA 0.437 4.964 4.527 0.000 0.000 0.354 301 F C -0.970 174.398 175.800 -0.721 0.000 1.122 301 F CA -1.193 56.511 58.000 -0.493 0.000 1.080 301 F CB 0.583 39.440 39.000 -0.237 0.000 1.131 301 F HN -0.224 nan 8.300 nan 0.000 0.471 302 F N 6.059 125.635 119.950 -0.623 0.000 2.444 302 F HA 0.576 5.103 4.527 0.000 0.000 0.342 302 F C -0.119 175.354 175.800 -0.546 0.000 1.121 302 F CA -0.781 56.968 58.000 -0.418 0.000 0.997 302 F CB 1.640 40.502 39.000 -0.230 0.000 1.130 302 F HN 0.341 nan 8.300 nan 0.000 0.454 303 K N 1.319 121.640 120.400 -0.132 0.000 2.551 303 K HA 0.620 4.940 4.320 0.000 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 -0.006 0.000 1.411 303 K HN 0.810 nan 8.250 nan 0.000 0.432 304 T N -0.959 113.602 114.554 0.011 0.000 2.804 304 T HA 0.398 4.748 4.350 0.000 0.000 0.290 304 T C -0.132 174.580 174.700 0.020 0.000 1.099 304 T CA -0.740 61.373 62.100 0.021 0.000 1.011 304 T CB 1.064 69.945 68.868 0.020 0.000 1.291 304 T HN 0.586 nan 8.240 nan 0.000 0.523 305 N N -0.026 118.685 118.700 0.019 0.000 2.273 305 N HA 0.253 4.993 4.740 0.000 0.000 0.231 305 N C 0.195 175.721 175.510 0.025 0.000 1.134 305 N CA -0.469 52.590 53.050 0.014 0.000 0.856 305 N CB 0.092 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 -0.376 118.350 118.700 0.042 0.000 2.390 306 N HA 0.115 4.855 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 53.130 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 0.994 116.720 115.700 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 -0.012 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 -0.665 119.107 119.800 -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 56.969 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 0.731 121.019 120.300 -0.021 0.000 2.467 309 Y HA 0.117 4.667 4.550 0.000 0.000 0.250 309 Y C 1.051 176.939 175.900 -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 55.172 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 4.207 4.340 0.000 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 0.454 120.426 119.914 0.096 0.000 2.720 312 V HA -0.264 3.856 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 2.128 64.518 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 0.587 119.349 118.700 0.103 0.000 2.171 313 N HA -0.005 4.735 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 1.768 54.855 53.050 0.061 0.000 0.854 313 N CB -0.604 37.895 38.487 0.019 0.000 0.994 313 N HN 0.401 nan 8.380 nan 0.000 0.426 314 G N 0.357 109.178 108.800 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 0.787 45.893 45.100 0.009 0.000 0.769 314 G HN 0.312 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 0.004 4.484 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 1.314 56.534 55.300 -0.133 0.000 1.114 315 M CB -0.399 32.219 32.600 0.031 0.000 1.361 315 M HN 0.345 nan 8.290 nan 0.000 0.408 316 Y N 1.436 121.400 120.300 -0.560 0.000 2.128 316 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 316 Y C 1.871 177.410 175.900 -0.601 0.000 1.154 316 Y CA 1.723 59.301 58.100 -0.871 0.000 1.149 316 Y CB -0.370 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 -0.367 120.676 121.223 -0.299 0.000 2.131 317 L HA -0.225 4.115 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 1.353 56.036 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 -0.266 120.145 120.570 -0.265 0.000 2.162 318 I HA -0.130 4.040 4.170 0.000 0.000 0.238 318 I C 2.150 178.114 176.117 -0.254 0.000 1.076 318 I CA 1.561 62.728 61.300 -0.221 0.000 1.353 318 I CB -0.519 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 0.144 108.729 108.800 -0.357 0.000 3.284 319 G HA2 0.026 3.986 3.960 0.000 0.000 0.236 319 G HA3 0.026 3.986 3.960 0.000 0.000 0.236 319 G C 0.433 175.263 174.900 -0.117 0.000 1.158 319 G CA -0.368 44.631 45.100 -0.168 0.000 0.774 319 G HN 0.310 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 4.740 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 -0.734 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667