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 1icf_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDCSSED MDHGVLVVGY GFEST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.652 177.584 0.113 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.041 19.000 0.069 0.000 0.831 2 P HA 0.449 nan 4.420 nan 0.000 0.272 2 P C 0.103 177.524 177.300 0.201 0.000 1.240 2 P CA -0.168 62.994 63.100 0.103 0.000 0.791 2 P CB 0.787 32.495 31.700 0.013 0.000 0.978 3 R N -0.505 120.108 120.500 0.189 0.000 2.193 3 R HA 0.130 4.471 4.340 0.002 0.000 0.213 3 R C 0.459 176.970 176.300 0.351 0.000 1.055 3 R CA 0.777 57.084 56.100 0.344 0.000 0.995 3 R CB 0.131 30.702 30.300 0.452 0.000 0.893 3 R HN 0.407 nan 8.270 nan 0.000 0.459 4 S N -0.774 114.938 115.700 0.019 0.000 2.546 4 S HA 0.541 5.012 4.470 0.002 0.000 0.272 4 S C -1.578 172.710 174.600 -0.520 0.000 1.140 4 S CA -0.695 57.336 58.200 -0.282 0.000 0.920 4 S CB 2.116 65.175 63.200 -0.235 0.000 1.083 4 S HN -0.130 nan 8.310 nan 0.000 0.476 5 V N 2.979 122.398 119.914 -0.825 0.000 2.808 5 V HA 0.629 4.750 4.120 0.002 0.000 0.308 5 V C -1.409 174.290 176.094 -0.659 0.000 1.099 5 V CA -0.706 61.109 62.300 -0.808 0.000 0.920 5 V CB 2.227 33.482 31.823 -0.946 0.000 1.014 5 V HN 0.855 nan 8.190 nan 0.000 0.425 6 D N 2.250 122.275 120.400 -0.625 0.000 2.337 6 D HA 0.250 4.892 4.640 0.002 0.000 0.238 6 D C 0.085 176.169 176.300 -0.359 0.000 1.331 6 D CA -0.443 53.326 54.000 -0.384 0.000 0.967 6 D CB 0.870 41.528 40.800 -0.236 0.000 1.382 6 D HN 0.504 nan 8.370 nan 0.000 0.549 7 W N 2.142 123.346 121.300 -0.161 0.000 2.538 7 W HA -0.029 4.633 4.660 0.003 0.000 0.254 7 W C 2.034 178.496 176.519 -0.095 0.000 1.249 7 W CA -0.042 57.181 57.345 -0.204 0.000 1.253 7 W CB 0.142 29.434 29.460 -0.279 0.000 1.130 7 W HN 0.272 nan 8.180 nan 0.000 0.618 8 R N 0.449 121.012 120.500 0.106 0.000 2.115 8 R HA -0.125 4.216 4.340 0.002 0.000 0.230 8 R C 1.765 178.086 176.300 0.035 0.000 1.111 8 R CA 1.545 57.683 56.100 0.063 0.000 0.976 8 R CB -0.406 29.909 30.300 0.025 0.000 0.870 8 R HN 0.289 nan 8.270 nan 0.000 0.445 9 E N 0.532 120.734 120.200 0.003 0.000 2.150 9 E HA -0.133 4.218 4.350 0.002 0.000 0.193 9 E C 0.916 177.547 176.600 0.052 0.000 0.985 9 E CA 0.869 57.266 56.400 -0.004 0.000 0.814 9 E CB 0.157 29.823 29.700 -0.057 0.000 0.752 9 E HN 0.258 nan 8.360 nan 0.000 0.466 10 K N -0.246 120.230 120.400 0.126 0.000 2.437 10 K HA 0.131 4.452 4.320 0.002 0.000 0.198 10 K C 0.809 177.566 176.600 0.262 0.000 1.024 10 K CA 0.587 57.041 56.287 0.280 0.000 1.148 10 K CB 0.932 33.708 32.500 0.461 0.000 0.860 10 K HN 0.198 nan 8.250 nan 0.000 0.515 11 G N 1.595 110.411 108.800 0.026 0.000 2.176 11 G HA2 -0.295 3.666 3.960 0.002 0.000 0.252 11 G HA3 -0.295 3.666 3.960 0.002 0.000 0.252 11 G C 0.255 174.612 174.900 -0.904 0.000 1.024 11 G CA 0.093 44.989 45.100 -0.340 0.000 0.755 11 G HN 0.357 nan 8.290 nan 0.000 0.507 12 Y N -0.745 119.210 120.300 -0.575 0.000 2.517 12 Y HA 0.362 4.914 4.550 0.002 0.000 0.281 12 Y C 1.537 177.291 175.900 -0.243 0.000 1.125 12 Y CA 0.572 58.389 58.100 -0.471 0.000 1.283 12 Y CB 0.744 39.129 38.460 -0.125 0.000 1.042 12 Y HN 0.240 nan 8.280 nan 0.000 0.547 13 V N 0.754 120.659 119.914 -0.015 0.000 2.495 13 V HA 0.325 4.446 4.120 0.002 0.000 0.298 13 V C 0.282 176.363 176.094 -0.022 0.000 1.031 13 V CA -1.156 61.150 62.300 0.010 0.000 0.871 13 V CB 1.257 33.115 31.823 0.059 0.000 0.988 13 V HN 0.184 nan 8.190 nan 0.000 0.432 14 T N 2.955 117.505 114.554 -0.007 0.000 2.816 14 T HA 0.533 4.884 4.350 0.002 0.000 0.282 14 T C -2.213 172.493 174.700 0.010 0.000 0.993 14 T CA -1.352 60.746 62.100 -0.003 0.000 0.994 14 T CB 0.674 69.546 68.868 0.007 0.000 1.025 14 T HN 0.510 nan 8.240 nan 0.000 0.529 15 P HA 0.251 nan 4.420 nan 0.000 0.271 15 P C -0.486 176.827 177.300 0.021 0.000 1.233 15 P CA -0.654 62.456 63.100 0.015 0.000 0.789 15 P CB 0.119 31.828 31.700 0.015 0.000 0.951 16 V N 2.110 122.033 119.914 0.016 0.000 2.599 16 V HA -0.013 4.108 4.120 0.002 0.000 0.300 16 V C 0.917 177.017 176.094 0.009 0.000 1.034 16 V CA 0.657 62.963 62.300 0.011 0.000 1.115 16 V CB -0.441 31.382 31.823 0.001 0.000 0.934 16 V HN 0.489 nan 8.190 nan 0.000 0.485 17 K N 3.467 123.873 120.400 0.009 0.000 2.288 17 K HA 0.497 4.818 4.320 0.002 0.000 0.234 17 K C -0.346 176.171 176.600 -0.138 0.000 1.037 17 K CA -0.981 55.312 56.287 0.010 0.000 0.914 17 K CB 0.873 33.481 32.500 0.180 0.000 1.197 17 K HN 0.558 nan 8.250 nan 0.000 0.471 18 N N 1.488 120.078 118.700 -0.183 0.000 2.480 18 N HA 0.014 4.756 4.740 0.002 0.000 0.289 18 N C -0.135 175.150 175.510 -0.374 0.000 1.073 18 N CA -0.256 52.641 53.050 -0.256 0.000 0.885 18 N CB 1.607 40.047 38.487 -0.078 0.000 1.421 18 N HN 0.676 nan 8.380 nan 0.000 0.503 19 Q N 2.532 121.940 119.800 -0.653 0.000 2.435 19 Q HA 0.195 4.536 4.340 0.002 0.000 0.207 19 Q C 0.933 176.988 176.000 0.092 0.000 0.956 19 Q CA 0.573 56.063 55.803 -0.522 0.000 0.917 19 Q CB 0.031 28.360 28.738 -0.681 0.000 0.997 19 Q HN 0.710 nan 8.270 nan 0.000 0.497 20 G N 1.686 110.498 108.800 0.019 0.000 2.552 20 G HA2 -0.335 3.627 3.960 0.002 0.000 0.265 20 G HA3 -0.335 3.627 3.960 0.002 0.000 0.265 20 G C -0.310 174.606 174.900 0.027 0.000 1.234 20 G CA 0.152 45.286 45.100 0.056 0.000 0.944 20 G HN 0.417 nan 8.290 nan 0.000 0.568 21 Q N -0.084 119.736 119.800 0.033 0.000 2.579 21 Q HA 0.398 4.739 4.340 0.002 0.000 0.344 21 Q C -0.042 175.981 176.000 0.038 0.000 0.997 21 Q CA 0.146 55.961 55.803 0.019 0.000 0.991 21 Q CB 0.484 29.227 28.738 0.008 0.000 1.279 21 Q HN 0.679 nan 8.270 nan 0.000 0.420 22 c N -0.971 117.672 118.600 0.072 0.000 2.441 22 c HA 0.653 5.224 4.570 0.002 0.000 0.318 22 c C 1.126 175.288 174.090 0.119 0.000 1.222 22 c CA -0.465 55.928 56.329 0.106 0.000 1.474 22 c CB 0.890 43.491 42.510 0.150 0.000 2.125 22 c HN 0.701 nan 8.230 nan 0.000 0.479 23 G N 4.071 112.952 108.800 0.135 0.000 3.197 23 G HA2 0.271 4.232 3.960 0.002 0.000 0.257 23 G HA3 0.271 4.232 3.960 0.002 0.000 0.257 23 G C 0.809 175.875 174.900 0.275 0.000 0.835 23 G CA 0.452 45.654 45.100 0.171 0.000 2.001 23 G HN 1.243 nan 8.290 nan 0.000 0.625 24 S N -1.161 114.614 115.700 0.126 0.000 2.575 24 S HA -0.043 4.428 4.470 0.002 0.000 0.237 24 S C 2.121 176.536 174.600 -0.308 0.000 0.975 24 S CA 0.204 58.274 58.200 -0.217 0.000 0.960 24 S CB -0.797 62.405 63.200 0.004 0.000 0.822 24 S HN 0.735 nan 8.310 nan 0.000 0.472 25 C N 1.069 120.361 119.300 -0.013 0.000 2.411 25 C HA -0.053 4.409 4.460 0.002 0.000 0.279 25 C C 2.669 177.657 174.990 -0.004 0.000 1.288 25 C CA 0.419 59.480 59.018 0.072 0.000 1.764 25 C CB -2.083 25.817 27.740 0.267 0.000 1.974 25 C HN 0.882 nan 8.230 nan 0.000 0.498 26 W N 2.338 123.667 121.300 0.048 0.000 2.350 26 W HA 0.008 4.668 4.660 -0.000 0.000 0.289 26 W C 2.163 178.628 176.519 -0.089 0.000 1.215 26 W CA 1.317 58.628 57.345 -0.057 0.000 1.236 26 W CB -1.429 27.977 29.460 -0.091 0.000 1.130 26 W HN 0.477 nan 8.180 nan 0.000 0.541 27 A N 0.648 122.913 122.820 -0.926 0.000 1.930 27 A HA -0.011 4.310 4.320 0.002 0.000 0.215 27 A C 1.829 179.088 177.584 -0.542 0.000 1.176 27 A CA 1.088 52.595 52.037 -0.884 0.000 0.632 27 A CB -1.289 16.903 19.000 -1.346 0.000 0.819 27 A HN 0.181 nan 8.150 nan 0.000 0.445 28 F N 0.056 119.759 119.950 -0.413 0.000 2.186 28 F HA -0.095 4.433 4.527 0.003 0.000 0.299 28 F C 2.910 178.608 175.800 -0.171 0.000 1.090 28 F CA 1.444 59.278 58.000 -0.276 0.000 1.307 28 F CB -0.318 38.522 39.000 -0.265 0.000 1.019 28 F HN 0.272 nan 8.300 nan 0.000 0.489 29 S N -0.157 115.544 115.700 0.002 0.000 2.383 29 S HA -0.116 4.355 4.470 0.002 0.000 0.227 29 S C 2.258 176.865 174.600 0.012 0.000 1.026 29 S CA 1.063 59.262 58.200 -0.002 0.000 0.981 29 S CB -0.428 62.756 63.200 -0.027 0.000 0.818 29 S HN 0.271 nan 8.310 nan 0.000 0.472 30 A N 0.949 123.729 122.820 -0.067 0.000 1.897 30 A HA -0.021 4.301 4.320 0.002 0.000 0.215 30 A C 2.451 180.105 177.584 0.117 0.000 1.181 30 A CA 2.101 54.115 52.037 -0.038 0.000 0.620 30 A CB -1.536 17.295 19.000 -0.282 0.000 0.821 30 A HN 0.750 nan 8.150 nan 0.000 0.443 31 T N -2.607 111.928 114.554 -0.031 0.000 2.867 31 T HA 0.044 4.396 4.350 0.002 0.000 0.268 31 T C 1.893 176.608 174.700 0.024 0.000 1.057 31 T CA 1.454 63.540 62.100 -0.023 0.000 1.136 31 T CB -0.822 67.952 68.868 -0.157 0.000 0.874 31 T HN 0.390 nan 8.240 nan 0.000 0.466 32 G N 1.496 110.313 108.800 0.028 0.000 2.446 32 G HA2 0.008 3.969 3.960 0.002 0.000 0.217 32 G HA3 0.008 3.969 3.960 0.002 0.000 0.217 32 G C 1.909 176.853 174.900 0.074 0.000 1.168 32 G CA 0.862 45.992 45.100 0.050 0.000 0.771 32 G HN 0.733 nan 8.290 nan 0.000 0.551 33 A N 0.167 123.061 122.820 0.124 0.000 1.930 33 A HA 0.206 4.527 4.320 0.002 0.000 0.217 33 A C 2.400 180.024 177.584 0.067 0.000 1.175 33 A CA 1.043 53.150 52.037 0.117 0.000 0.627 33 A CB -0.350 18.789 19.000 0.231 0.000 0.815 33 A HN 0.349 nan 8.150 nan 0.000 0.443 34 L N -0.881 120.410 121.223 0.113 0.000 2.156 34 L HA -0.152 4.189 4.340 0.002 0.000 0.208 34 L C 2.520 179.415 176.870 0.041 0.000 1.095 34 L CA 1.259 56.136 54.840 0.062 0.000 0.770 34 L CB -0.308 41.821 42.059 0.118 0.000 0.914 34 L HN 0.497 nan 8.230 nan 0.000 0.439 35 E N -0.511 119.717 120.200 0.047 0.000 2.072 35 E HA -0.173 4.178 4.350 0.002 0.000 0.191 35 E C 2.100 178.725 176.600 0.042 0.000 0.985 35 E CA 1.076 57.499 56.400 0.039 0.000 0.801 35 E CB -0.238 29.479 29.700 0.028 0.000 0.750 35 E HN 0.546 nan 8.360 nan 0.000 0.452 36 G N 0.638 109.467 108.800 0.048 0.000 2.402 36 G HA2 -0.253 3.708 3.960 0.002 0.000 0.216 36 G HA3 -0.253 3.708 3.960 0.002 0.000 0.216 36 G C 1.522 176.449 174.900 0.045 0.000 1.162 36 G CA 0.370 45.525 45.100 0.092 0.000 0.777 36 G HN 0.076 nan 8.290 nan 0.000 0.539 37 Q N -0.272 119.535 119.800 0.011 0.000 2.123 37 Q HA 0.079 4.421 4.340 0.002 0.000 0.199 37 Q C 2.701 178.675 176.000 -0.043 0.000 0.966 37 Q CA 0.676 56.465 55.803 -0.024 0.000 0.845 37 Q CB -0.370 28.335 28.738 -0.056 0.000 0.907 37 Q HN 0.348 nan 8.270 nan 0.000 0.439 38 M N -0.561 119.026 119.600 -0.021 0.000 2.175 38 M HA -0.089 4.392 4.480 0.002 0.000 0.264 38 M C 2.045 178.310 176.300 -0.059 0.000 1.063 38 M CA 0.957 56.241 55.300 -0.027 0.000 1.119 38 M CB -1.076 31.529 32.600 0.008 0.000 1.377 38 M HN 0.146 nan 8.290 nan 0.000 0.415 39 F N 1.502 121.330 119.950 -0.203 0.000 2.134 39 F HA -0.199 4.329 4.527 0.002 0.000 0.299 39 F C 2.641 178.224 175.800 -0.362 0.000 1.097 39 F CA 1.774 59.599 58.000 -0.290 0.000 1.264 39 F CB -0.383 38.372 39.000 -0.409 0.000 1.001 39 F HN 0.121 nan 8.300 nan 0.000 0.479 40 R N 1.065 121.325 120.500 -0.399 0.000 2.096 40 R HA -0.197 4.144 4.340 0.002 0.000 0.235 40 R C 2.313 178.456 176.300 -0.262 0.000 1.127 40 R CA 1.836 57.728 56.100 -0.347 0.000 0.968 40 R CB -0.569 29.696 30.300 -0.057 0.000 0.861 40 R HN 0.371 nan 8.270 nan 0.000 0.440 41 K N 0.166 120.447 120.400 -0.199 0.000 2.167 41 K HA -0.057 4.265 4.320 0.002 0.000 0.203 41 K C 1.433 177.931 176.600 -0.170 0.000 1.052 41 K CA 1.685 57.885 56.287 -0.145 0.000 0.956 41 K CB 0.178 32.623 32.500 -0.092 0.000 0.735 41 K HN 0.385 nan 8.250 nan 0.000 0.451 42 T N -4.770 109.652 114.554 -0.220 0.000 2.959 42 T HA 0.239 4.590 4.350 0.002 0.000 0.254 42 T C 1.191 175.724 174.700 -0.279 0.000 1.003 42 T CA 0.583 62.568 62.100 -0.191 0.000 0.950 42 T CB 0.762 69.559 68.868 -0.119 0.000 1.090 42 T HN 0.299 nan 8.240 nan 0.000 0.503 43 G N 1.627 110.108 108.800 -0.531 0.000 2.159 43 G HA2 -0.230 3.732 3.960 0.002 0.000 0.256 43 G HA3 -0.230 3.732 3.960 0.002 0.000 0.256 43 G C 0.023 174.681 174.900 -0.404 0.000 0.977 43 G CA -0.059 44.630 45.100 -0.686 0.000 0.652 43 G HN 0.718 nan 8.290 nan 0.000 0.531 44 R N -0.672 119.713 120.500 -0.191 0.000 2.480 44 R HA 0.625 4.967 4.340 0.002 0.000 0.306 44 R C -0.708 175.729 176.300 0.228 0.000 0.958 44 R CA -0.898 55.242 56.100 0.066 0.000 0.861 44 R CB 1.658 31.969 30.300 0.018 0.000 1.171 44 R HN 0.135 nan 8.270 nan 0.000 0.445 45 L N 5.456 126.858 121.223 0.298 0.000 2.261 45 L HA 0.480 4.821 4.340 0.002 0.000 0.289 45 L C -1.100 175.824 176.870 0.090 0.000 1.059 45 L CA 0.127 55.076 54.840 0.181 0.000 0.816 45 L CB 0.617 42.700 42.059 0.040 0.000 1.191 45 L HN 0.572 nan 8.230 nan 0.000 0.431 46 I N 3.711 124.324 120.570 0.071 0.000 2.478 46 I HA 0.231 4.402 4.170 0.002 0.000 0.287 46 I C 0.057 176.198 176.117 0.040 0.000 1.042 46 I CA -0.559 60.773 61.300 0.054 0.000 1.067 46 I CB 2.010 40.045 38.000 0.058 0.000 1.233 46 I HN 0.500 nan 8.210 nan 0.000 0.431 47 S N 6.662 122.380 115.700 0.030 0.000 2.525 47 S HA 0.379 4.850 4.470 0.002 0.000 0.285 47 S C -0.187 174.420 174.600 0.012 0.000 1.283 47 S CA -0.193 58.016 58.200 0.015 0.000 1.072 47 S CB 0.052 63.261 63.200 0.014 0.000 0.867 47 S HN 0.344 nan 8.310 nan 0.000 0.492 48 L N 3.517 124.734 121.223 -0.011 0.000 2.375 48 L HA 0.455 4.796 4.340 0.002 0.000 0.268 48 L C 0.671 177.493 176.870 -0.079 0.000 1.058 48 L CA -0.730 54.100 54.840 -0.016 0.000 0.803 48 L CB 1.418 43.472 42.059 -0.007 0.000 1.212 48 L HN 0.520 nan 8.230 nan 0.000 0.451 49 S N 0.078 115.736 115.700 -0.071 0.000 2.448 49 S HA 0.107 4.578 4.470 0.002 0.000 0.279 49 S C 0.670 175.098 174.600 -0.285 0.000 1.195 49 S CA -0.492 57.618 58.200 -0.150 0.000 1.051 49 S CB 0.570 63.695 63.200 -0.125 0.000 0.948 49 S HN 0.613 nan 8.310 nan 0.000 0.493 50 E N 3.182 123.140 120.200 -0.404 0.000 2.112 50 E HA -0.075 4.276 4.350 0.002 0.000 0.190 50 E C 1.907 178.291 176.600 -0.359 0.000 0.979 50 E CA 0.734 56.786 56.400 -0.580 0.000 0.814 50 E CB -0.110 28.874 29.700 -1.194 0.000 0.762 50 E HN 0.685 nan 8.360 nan 0.000 0.460 51 Q N 0.843 120.529 119.800 -0.189 0.000 2.096 51 Q HA -0.176 4.166 4.340 0.002 0.000 0.204 51 Q C 1.722 177.411 176.000 -0.518 0.000 0.982 51 Q CA 1.910 57.605 55.803 -0.180 0.000 0.850 51 Q CB -0.358 28.372 28.738 -0.014 0.000 0.901 51 Q HN 0.380 nan 8.270 nan 0.000 0.422 52 N N -1.302 116.841 118.700 -0.929 0.000 2.104 52 N HA -0.168 4.573 4.740 0.002 0.000 0.190 52 N C 1.517 176.789 175.510 -0.397 0.000 1.024 52 N CA 1.138 53.661 53.050 -0.878 0.000 0.853 52 N CB -0.045 38.112 38.487 -0.550 0.000 1.008 52 N HN 0.276 nan 8.380 nan 0.000 0.424 53 L N -0.069 120.951 121.223 -0.338 0.000 2.072 53 L HA -0.075 4.266 4.340 0.002 0.000 0.205 53 L C 2.343 179.137 176.870 -0.127 0.000 1.079 53 L CA 0.466 55.131 54.840 -0.292 0.000 0.752 53 L CB -0.373 41.562 42.059 -0.207 0.000 0.906 53 L HN 0.068 nan 8.230 nan 0.000 0.436 54 V N 0.122 119.965 119.914 -0.118 0.000 2.287 54 V HA -0.300 3.821 4.120 0.002 0.000 0.248 54 V C 2.031 178.155 176.094 0.051 0.000 1.053 54 V CA 2.027 64.363 62.300 0.061 0.000 1.027 54 V CB -0.479 31.358 31.823 0.023 0.000 0.646 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 D N -0.922 119.467 120.400 -0.018 0.000 2.194 55 D HA -0.066 4.575 4.640 0.002 0.000 0.204 55 D C 1.801 178.097 176.300 -0.006 0.000 0.964 55 D CA 1.436 55.453 54.000 0.029 0.000 0.846 55 D CB -0.149 40.725 40.800 0.123 0.000 0.962 55 D HN 0.514 nan 8.370 nan 0.000 0.490 56 c N 0.280 118.805 118.600 -0.126 0.000 3.070 56 c HA 0.171 4.742 4.570 0.002 0.000 0.280 56 c C 1.787 175.661 174.090 -0.359 0.000 1.264 56 c CA -0.254 55.967 56.329 -0.181 0.000 1.690 56 c CB -0.663 41.781 42.510 -0.111 0.000 2.049 56 c HN 0.230 nan 8.230 nan 0.000 0.636 57 S N 0.551 116.001 115.700 -0.417 0.000 2.618 57 S HA 0.251 4.722 4.470 0.002 0.000 0.242 57 S C 1.404 175.919 174.600 -0.143 0.000 0.972 57 S CA 0.513 58.508 58.200 -0.341 0.000 1.004 57 S CB -0.195 62.791 63.200 -0.356 0.000 0.778 57 S HN 0.537 nan 8.310 nan 0.000 0.459 58 G N 3.040 111.782 108.800 -0.097 0.000 2.402 58 G HA2 -0.044 3.917 3.960 0.002 0.000 0.216 58 G HA3 -0.044 3.917 3.960 0.002 0.000 0.216 58 G C -0.735 174.110 174.900 -0.091 0.000 1.162 58 G CA 0.448 45.497 45.100 -0.084 0.000 0.777 58 G HN 0.561 nan 8.290 nan 0.000 0.539 59 P HA 0.003 nan 4.420 nan 0.000 0.223 59 P C 1.387 178.626 177.300 -0.101 0.000 1.151 59 P CA 0.833 63.903 63.100 -0.050 0.000 0.787 59 P CB 0.172 31.875 31.700 0.005 0.000 0.788 60 Q N -1.616 118.115 119.800 -0.114 0.000 2.425 60 Q HA 0.289 4.630 4.340 0.002 0.000 0.204 60 Q C 1.415 177.080 176.000 -0.559 0.000 0.933 60 Q CA 0.961 56.639 55.803 -0.209 0.000 0.939 60 Q CB -0.369 28.347 28.738 -0.038 0.000 1.044 60 Q HN 0.253 nan 8.270 nan 0.000 0.513 61 G N -0.748 107.788 108.800 -0.440 0.000 2.192 61 G HA2 -0.182 3.780 3.960 0.002 0.000 0.193 61 G HA3 -0.182 3.780 3.960 0.002 0.000 0.193 61 G C -0.055 174.671 174.900 -0.290 0.000 0.999 61 G CA -0.479 44.302 45.100 -0.531 0.000 0.659 61 G HN 0.198 nan 8.290 nan 0.000 0.503 62 N N 0.942 119.481 118.700 -0.269 0.000 2.503 62 N HA 0.416 5.158 4.740 0.002 0.000 0.267 62 N C 0.316 175.670 175.510 -0.261 0.000 1.214 62 N CA 0.204 53.017 53.050 -0.395 0.000 0.959 62 N CB 0.707 38.819 38.487 -0.625 0.000 1.142 62 N HN 0.433 nan 8.380 nan 0.000 0.455 63 E N 0.458 120.499 120.200 -0.265 0.000 3.167 63 E HA 0.216 4.567 4.350 0.002 0.000 0.210 63 E C 0.930 177.562 176.600 0.054 0.000 1.004 63 E CA -0.495 55.855 56.400 -0.084 0.000 1.256 63 E CB 0.128 29.781 29.700 -0.077 0.000 1.193 63 E HN 0.823 nan 8.360 nan 0.000 0.448 64 G N 1.105 110.010 108.800 0.176 0.000 2.690 64 G HA2 -0.437 3.525 3.960 0.002 0.000 0.334 64 G HA3 -0.437 3.525 3.960 0.002 0.000 0.334 64 G C 1.128 176.273 174.900 0.407 0.000 1.250 64 G CA 0.676 45.973 45.100 0.327 0.000 0.994 64 G HN 0.493 nan 8.290 nan 0.000 0.549 65 c N 1.621 120.363 118.600 0.236 0.000 2.576 65 c HA 0.261 4.832 4.570 0.002 0.000 0.267 65 c C 1.928 176.128 174.090 0.184 0.000 1.364 65 c CA 0.609 57.065 56.329 0.212 0.000 1.723 65 c CB -1.315 41.270 42.510 0.125 0.000 1.778 65 c HN 0.545 nan 8.230 nan 0.000 0.572 66 N N 0.725 119.520 118.700 0.159 0.000 2.214 66 N HA 0.282 5.023 4.740 0.002 0.000 0.214 66 N C 0.629 176.185 175.510 0.077 0.000 1.132 66 N CA 0.696 53.803 53.050 0.095 0.000 0.856 66 N CB 0.937 39.452 38.487 0.046 0.000 1.020 66 N HN 0.611 nan 8.380 nan 0.000 0.509 67 G N -1.086 107.799 108.800 0.141 0.000 2.357 67 G HA2 0.356 4.317 3.960 0.002 0.000 0.643 67 G HA3 0.356 4.317 3.960 0.002 0.000 0.643 67 G C -0.676 173.913 174.900 -0.517 0.000 1.358 67 G CA -0.504 44.587 45.100 -0.015 0.000 0.986 67 G HN 0.418 nan 8.290 nan 0.000 0.620 68 G N -1.484 106.799 108.800 -0.862 0.000 2.321 68 G HA2 0.652 4.613 3.960 0.002 0.000 0.296 68 G HA3 0.652 4.613 3.960 0.002 0.000 0.296 68 G C -1.828 172.622 174.900 -0.750 0.000 1.287 68 G CA -0.366 43.953 45.100 -1.300 0.000 0.846 68 G HN 1.291 nan 8.290 nan 0.000 0.508 69 L N 0.223 121.055 121.223 -0.652 0.000 2.422 69 L HA 0.369 4.710 4.340 0.002 0.000 0.264 69 L C 1.125 177.769 176.870 -0.378 0.000 0.984 69 L CA -1.008 53.522 54.840 -0.517 0.000 0.819 69 L CB 2.293 43.771 42.059 -0.969 0.000 1.330 69 L HN 0.651 nan 8.230 nan 0.000 0.410 70 M N 0.433 119.834 119.600 -0.331 0.000 2.149 70 M HA -0.164 4.318 4.480 0.002 0.000 0.261 70 M C 1.291 177.055 176.300 -0.893 0.000 1.064 70 M CA 1.686 56.665 55.300 -0.535 0.000 1.102 70 M CB -0.373 31.950 32.600 -0.462 0.000 1.369 70 M HN 0.519 nan 8.290 nan 0.000 0.408 71 D N -1.074 118.905 120.400 -0.701 0.000 2.144 71 D HA -0.142 4.499 4.640 0.002 0.000 0.199 71 D C 1.953 177.977 176.300 -0.461 0.000 0.984 71 D CA 1.240 54.748 54.000 -0.820 0.000 0.834 71 D CB -0.232 40.018 40.800 -0.917 0.000 0.955 71 D HN 0.338 nan 8.370 nan 0.000 0.465 72 Y N 1.094 121.186 120.300 -0.346 0.000 2.242 72 Y HA 0.014 4.566 4.550 0.002 0.000 0.291 72 Y C 2.440 178.288 175.900 -0.087 0.000 1.137 72 Y CA 0.187 58.177 58.100 -0.184 0.000 1.181 72 Y CB -1.071 37.254 38.460 -0.226 0.000 0.989 72 Y HN -0.084 nan 8.280 nan 0.000 0.527 73 A N -0.313 122.514 122.820 0.012 0.000 1.898 73 A HA -0.131 4.190 4.320 0.002 0.000 0.216 73 A C 1.953 179.634 177.584 0.162 0.000 1.181 73 A CA 1.308 53.397 52.037 0.086 0.000 0.620 73 A CB -1.099 17.915 19.000 0.023 0.000 0.819 73 A HN 0.289 nan 8.150 nan 0.000 0.442 74 F N -0.181 119.819 119.950 0.084 0.000 2.186 74 F HA -0.102 4.426 4.527 0.002 0.000 0.299 74 F C 2.509 178.423 175.800 0.190 0.000 1.090 74 F CA 1.382 59.448 58.000 0.110 0.000 1.307 74 F CB -1.054 37.983 39.000 0.061 0.000 1.019 74 F HN 0.290 nan 8.300 nan 0.000 0.489 75 Q N -0.332 119.690 119.800 0.370 0.000 2.084 75 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 75 Q C 2.177 178.307 176.000 0.216 0.000 0.978 75 Q CA 1.711 57.719 55.803 0.341 0.000 0.844 75 Q CB -0.915 28.017 28.738 0.323 0.000 0.898 75 Q HN 0.505 nan 8.270 nan 0.000 0.426 76 Y N -0.367 119.997 120.300 0.107 0.000 2.097 76 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 76 Y C 1.892 177.807 175.900 0.025 0.000 1.152 76 Y CA 1.910 60.036 58.100 0.043 0.000 1.136 76 Y CB -0.505 37.972 38.460 0.028 0.000 0.975 76 Y HN -0.008 nan 8.280 nan 0.000 0.498 77 V N 1.160 121.029 119.914 -0.076 0.000 2.392 77 V HA -0.354 3.768 4.120 0.002 0.000 0.249 77 V C 2.471 178.469 176.094 -0.160 0.000 1.059 77 V CA 2.360 64.555 62.300 -0.174 0.000 1.051 77 V CB -0.848 31.023 31.823 0.080 0.000 0.658 77 V HN 0.558 nan 8.190 nan 0.000 0.455 78 Q N -0.411 119.365 119.800 -0.039 0.000 2.049 78 Q HA -0.215 4.126 4.340 0.002 0.000 0.198 78 Q C 2.015 177.969 176.000 -0.077 0.000 0.971 78 Q CA 1.751 57.540 55.803 -0.022 0.000 0.833 78 Q CB -0.080 28.692 28.738 0.056 0.000 0.896 78 Q HN 0.595 nan 8.270 nan 0.000 0.434 79 D N 0.211 120.554 120.400 -0.095 0.000 2.144 79 D HA -0.140 4.502 4.640 0.002 0.000 0.199 79 D C 1.506 177.697 176.300 -0.183 0.000 0.984 79 D CA 1.114 55.053 54.000 -0.103 0.000 0.834 79 D CB -0.277 40.484 40.800 -0.065 0.000 0.955 79 D HN 0.253 nan 8.370 nan 0.000 0.465 80 N N -0.446 118.030 118.700 -0.374 0.000 2.354 80 N HA -0.038 4.704 4.740 0.002 0.000 0.179 80 N C 1.099 176.443 175.510 -0.277 0.000 1.021 80 N CA 1.404 54.179 53.050 -0.457 0.000 0.887 80 N CB 0.234 38.114 38.487 -1.012 0.000 0.974 80 N HN 0.161 nan 8.380 nan 0.000 0.437 81 G N -1.927 106.751 108.800 -0.204 0.000 2.136 81 G HA2 -0.029 3.932 3.960 0.002 0.000 0.242 81 G HA3 -0.029 3.932 3.960 0.002 0.000 0.242 81 G C 0.287 175.165 174.900 -0.037 0.000 0.989 81 G CA 0.399 45.449 45.100 -0.083 0.000 0.682 81 G HN 0.853 nan 8.290 nan 0.000 0.522 82 G N -1.747 106.985 108.800 -0.112 0.000 2.316 82 G HA2 0.632 4.594 3.960 0.002 0.000 0.296 82 G HA3 0.632 4.594 3.960 0.002 0.000 0.296 82 G C -1.962 172.919 174.900 -0.031 0.000 1.399 82 G CA 0.036 45.151 45.100 0.025 0.000 0.833 82 G HN 1.557 nan 8.290 nan 0.000 0.565 83 L N 0.394 121.723 121.223 0.176 0.000 2.526 83 L HA 0.623 4.964 4.340 0.002 0.000 0.263 83 L C -1.209 175.842 176.870 0.301 0.000 0.943 83 L CA -0.693 54.276 54.840 0.216 0.000 0.859 83 L CB 2.098 44.237 42.059 0.133 0.000 1.313 83 L HN 0.574 nan 8.230 nan 0.000 0.406 84 D N 1.567 122.196 120.400 0.382 0.000 2.358 84 D HA 0.386 5.027 4.640 0.002 0.000 0.244 84 D C 0.025 176.441 176.300 0.193 0.000 1.163 84 D CA 0.163 54.356 54.000 0.322 0.000 0.945 84 D CB 1.345 42.400 40.800 0.424 0.000 1.152 84 D HN 0.664 nan 8.370 nan 0.000 0.451 85 S N 0.232 116.035 115.700 0.172 0.000 2.624 85 S HA 0.110 4.581 4.470 0.002 0.000 0.263 85 S C 1.075 175.728 174.600 0.089 0.000 1.287 85 S CA -0.612 57.652 58.200 0.107 0.000 0.990 85 S CB 1.500 64.760 63.200 0.101 0.000 0.950 85 S HN 0.336 nan 8.310 nan 0.000 0.561 86 E N 0.774 121.004 120.200 0.050 0.000 2.051 86 E HA -0.169 4.182 4.350 0.002 0.000 0.192 86 E C 1.919 178.555 176.600 0.059 0.000 0.991 86 E CA 1.141 57.568 56.400 0.045 0.000 0.799 86 E CB -0.321 29.393 29.700 0.023 0.000 0.748 86 E HN 0.800 nan 8.360 nan 0.000 0.449 87 E N 0.496 120.718 120.200 0.037 0.000 2.070 87 E HA -0.169 4.182 4.350 0.002 0.000 0.197 87 E C 2.085 178.661 176.600 -0.040 0.000 1.004 87 E CA 1.694 58.098 56.400 0.007 0.000 0.805 87 E CB -0.019 29.684 29.700 0.004 0.000 0.744 87 E HN 0.182 nan 8.360 nan 0.000 0.451 88 S N -1.039 114.620 115.700 -0.069 0.000 2.489 88 S HA -0.125 4.346 4.470 0.002 0.000 0.228 88 S C 0.653 175.202 174.600 -0.086 0.000 0.995 88 S CA 0.292 58.352 58.200 -0.233 0.000 0.934 88 S CB 0.089 63.065 63.200 -0.374 0.000 0.771 88 S HN 0.281 nan 8.310 nan 0.000 0.522 89 Y N 2.018 122.275 120.300 -0.071 0.000 2.516 89 Y HA 0.509 5.064 4.550 0.009 0.000 0.329 89 Y C -3.105 172.800 175.900 0.008 0.000 1.095 89 Y CA -3.301 54.787 58.100 -0.019 0.000 1.213 89 Y CB 0.616 39.095 38.460 0.033 0.000 1.109 89 Y HN 0.090 nan 8.280 nan 0.000 0.630 90 P HA -0.060 nan 4.420 nan 0.000 0.268 90 P C -0.991 176.440 177.300 0.218 0.000 1.208 90 P CA 0.392 63.596 63.100 0.174 0.000 0.777 90 P CB 0.500 32.258 31.700 0.097 0.000 0.875 91 Y N 2.265 122.601 120.300 0.059 0.000 2.359 91 Y HA 0.102 4.654 4.550 0.004 0.000 0.334 91 Y C 1.198 177.137 175.900 0.065 0.000 1.058 91 Y CA 0.334 58.463 58.100 0.048 0.000 1.244 91 Y CB 0.553 39.051 38.460 0.064 0.000 1.187 91 Y HN 0.385 nan 8.280 nan 0.000 0.510 92 E N 4.485 124.412 120.200 -0.456 0.000 2.511 92 E HA 0.201 4.552 4.350 0.002 0.000 0.209 92 E C 1.010 177.297 176.600 -0.521 0.000 0.986 92 E CA 0.528 56.713 56.400 -0.358 0.000 0.974 92 E CB 0.343 29.950 29.700 -0.155 0.000 1.030 92 E HN 0.802 nan 8.360 nan 0.000 0.490 93 A N 1.008 123.169 122.820 -1.099 0.000 2.860 93 A HA -0.184 4.138 4.320 0.002 0.000 0.267 93 A C 0.550 177.993 177.584 -0.236 0.000 1.421 93 A CA 1.600 53.244 52.037 -0.655 0.000 0.831 93 A CB -2.117 16.710 19.000 -0.288 0.000 1.041 93 A HN 0.227 nan 8.150 nan 0.000 0.623 94 T N -0.924 113.506 114.554 -0.206 0.000 2.885 94 T HA 0.501 4.852 4.350 0.002 0.000 0.322 94 T C -1.085 173.593 174.700 -0.037 0.000 1.387 94 T CA 0.025 62.080 62.100 -0.075 0.000 1.041 94 T CB 1.066 69.897 68.868 -0.063 0.000 1.287 94 T HN 0.496 nan 8.240 nan 0.000 0.491 95 E N 2.747 122.952 120.200 0.009 0.000 2.259 95 E HA 0.480 4.832 4.350 0.002 0.000 0.281 95 E C -0.169 176.449 176.600 0.029 0.000 1.037 95 E CA -0.484 55.935 56.400 0.033 0.000 0.854 95 E CB 1.418 31.148 29.700 0.049 0.000 1.051 95 E HN 0.533 nan 8.360 nan 0.000 0.409 96 E N 1.078 121.306 120.200 0.046 0.000 2.476 96 E HA 0.303 4.655 4.350 0.002 0.000 0.246 96 E C -0.683 175.958 176.600 0.068 0.000 0.872 96 E CA -1.002 55.428 56.400 0.050 0.000 0.867 96 E CB 1.118 30.851 29.700 0.056 0.000 1.533 96 E HN 0.512 nan 8.360 nan 0.000 0.399 97 S N -0.464 115.276 115.700 0.065 0.000 2.580 97 S HA 0.129 4.601 4.470 0.002 0.000 0.274 97 S C 0.297 174.970 174.600 0.122 0.000 1.329 97 S CA -0.942 57.302 58.200 0.073 0.000 1.036 97 S CB 0.864 64.094 63.200 0.050 0.000 0.919 97 S HN 0.634 nan 8.310 nan 0.000 0.515 98 c N 3.783 122.465 118.600 0.137 0.000 2.657 98 c HA 0.303 4.875 4.570 0.002 0.000 0.404 98 c C 0.777 174.996 174.090 0.215 0.000 1.369 98 c CA -0.254 56.204 56.329 0.215 0.000 1.665 98 c CB -1.754 40.868 42.510 0.186 0.000 2.453 98 c HN 0.964 nan 8.230 nan 0.000 0.599 99 K N 5.158 125.718 120.400 0.267 0.000 2.861 99 K HA 0.089 4.411 4.320 0.002 0.000 0.210 99 K C -0.493 176.187 176.600 0.133 0.000 1.112 99 K CA -0.319 55.992 56.287 0.040 0.000 1.076 99 K CB 0.260 32.596 32.500 -0.274 0.000 0.853 99 K HN 0.771 nan 8.250 nan 0.000 0.463 100 Y N 2.198 122.681 120.300 0.305 0.000 2.632 100 Y HA 0.042 4.593 4.550 0.001 0.000 0.329 100 Y C -0.272 175.750 175.900 0.205 0.000 1.174 100 Y CA -0.214 58.097 58.100 0.352 0.000 1.469 100 Y CB 0.312 38.967 38.460 0.326 0.000 1.242 100 Y HN 0.113 nan 8.280 nan 0.000 0.540 101 N N 8.942 127.339 118.700 -0.504 0.000 2.524 101 N HA 0.310 5.051 4.740 0.002 0.000 0.261 101 N C -2.185 172.907 175.510 -0.697 0.000 0.998 101 N CA -2.555 50.237 53.050 -0.429 0.000 0.915 101 N CB 1.733 40.218 38.487 -0.004 0.000 1.187 101 N HN 0.364 nan 8.380 nan 0.000 0.507 102 P HA -0.200 nan 4.420 nan 0.000 0.218 102 P C 1.079 178.255 177.300 -0.206 0.000 1.146 102 P CA 1.019 63.900 63.100 -0.364 0.000 0.813 102 P CB 0.620 32.257 31.700 -0.105 0.000 0.778 103 K N -0.663 119.571 120.400 -0.277 0.000 2.152 103 K HA -0.155 4.166 4.320 0.002 0.000 0.206 103 K C 1.253 177.571 176.600 -0.471 0.000 1.048 103 K CA 1.316 57.366 56.287 -0.396 0.000 0.933 103 K CB -0.248 31.909 32.500 -0.571 0.000 0.721 103 K HN 0.242 nan 8.250 nan 0.000 0.447 104 Y N -0.098 120.161 120.300 -0.068 0.000 2.524 104 Y HA 0.153 4.702 4.550 -0.002 0.000 0.266 104 Y C 0.597 176.521 175.900 0.041 0.000 1.180 104 Y CA -0.347 57.748 58.100 -0.010 0.000 1.244 104 Y CB 0.507 38.967 38.460 -0.000 0.000 1.125 104 Y HN -0.170 nan 8.280 nan 0.000 0.524 105 S N 1.162 116.940 115.700 0.129 0.000 2.488 105 S HA 0.215 4.686 4.470 0.002 0.000 0.278 105 S C 0.916 175.597 174.600 0.134 0.000 1.259 105 S CA -0.192 58.126 58.200 0.196 0.000 1.061 105 S CB 0.315 63.656 63.200 0.236 0.000 0.910 105 S HN 0.316 nan 8.310 nan 0.000 0.491 106 V N 2.507 122.503 119.914 0.137 0.000 3.346 106 V HA 0.775 4.897 4.120 0.002 0.000 0.309 106 V C 0.286 176.424 176.094 0.074 0.000 1.457 106 V CA 0.241 62.597 62.300 0.093 0.000 1.069 106 V CB -0.676 31.202 31.823 0.092 0.000 0.944 106 V HN 0.873 nan 8.190 nan 0.000 0.449 107 A N 0.501 123.371 122.820 0.084 0.000 2.569 107 A HA 0.892 5.213 4.320 0.002 0.000 0.290 107 A C -1.292 176.323 177.584 0.053 0.000 1.136 107 A CA -0.633 51.441 52.037 0.061 0.000 0.710 107 A CB 2.100 21.140 19.000 0.067 0.000 1.303 107 A HN 0.223 nan 8.150 nan 0.000 0.413 108 N N 0.194 118.914 118.700 0.032 0.000 2.521 108 N HA 0.420 5.162 4.740 0.002 0.000 0.269 108 N C -2.195 173.321 175.510 0.010 0.000 1.079 108 N CA -0.185 52.876 53.050 0.018 0.000 0.980 108 N CB 2.108 40.601 38.487 0.011 0.000 1.667 108 N HN 0.920 nan 8.380 nan 0.000 0.498 109 D N -0.411 119.999 120.400 0.016 0.000 2.449 109 D HA 0.506 5.147 4.640 0.002 0.000 0.250 109 D C 0.072 176.376 176.300 0.007 0.000 1.050 109 D CA -0.254 53.753 54.000 0.012 0.000 1.024 109 D CB 1.197 42.009 40.800 0.020 0.000 1.218 109 D HN 0.196 nan 8.370 nan 0.000 0.566 110 T N -1.528 113.023 114.554 -0.005 0.000 3.043 110 T HA 0.578 4.929 4.350 0.002 0.000 0.272 110 T C 0.198 174.882 174.700 -0.027 0.000 0.990 110 T CA 0.324 62.413 62.100 -0.018 0.000 0.897 110 T CB -0.070 68.778 68.868 -0.034 0.000 1.111 110 T HN 0.844 nan 8.240 nan 0.000 0.529 111 G N 1.374 110.177 108.800 0.006 0.000 2.320 111 G HA2 0.356 4.317 3.960 0.002 0.000 0.274 111 G HA3 0.356 4.317 3.960 0.002 0.000 0.274 111 G C -1.999 172.927 174.900 0.043 0.000 1.324 111 G CA -0.417 44.660 45.100 -0.037 0.000 0.957 111 G HN 0.422 nan 8.290 nan 0.000 0.481 112 F N -2.143 117.796 119.950 -0.018 0.000 2.686 112 F HA 0.822 5.350 4.527 0.002 0.000 0.311 112 F C -0.859 174.934 175.800 -0.012 0.000 1.128 112 F CA -1.505 56.457 58.000 -0.063 0.000 0.946 112 F CB 1.581 40.621 39.000 0.068 0.000 1.336 112 F HN 0.539 nan 8.300 nan 0.000 0.457 113 V N 1.483 121.506 119.914 0.182 0.000 2.448 113 V HA 0.359 4.481 4.120 0.002 0.000 0.295 113 V C -1.101 175.121 176.094 0.214 0.000 1.025 113 V CA -0.596 61.771 62.300 0.112 0.000 0.859 113 V CB 1.562 33.405 31.823 0.034 0.000 0.988 113 V HN 0.695 nan 8.190 nan 0.000 0.431 114 D N 4.211 124.734 120.400 0.205 0.000 2.280 114 D HA 0.452 5.093 4.640 0.002 0.000 0.243 114 D C -0.089 176.272 176.300 0.101 0.000 1.129 114 D CA 0.028 54.136 54.000 0.180 0.000 0.848 114 D CB 1.708 42.618 40.800 0.183 0.000 1.107 114 D HN 0.326 nan 8.370 nan 0.000 0.471 115 I N 4.023 124.644 120.570 0.085 0.000 2.474 115 I HA 0.142 4.313 4.170 0.002 0.000 0.287 115 I C -1.691 174.453 176.117 0.045 0.000 1.048 115 I CA -1.473 59.862 61.300 0.058 0.000 1.383 115 I CB 0.335 38.368 38.000 0.056 0.000 1.412 115 I HN 0.116 nan 8.210 nan 0.000 0.531 116 P HA 0.060 nan 4.420 nan 0.000 0.269 116 P C -0.798 176.515 177.300 0.021 0.000 1.209 116 P CA -0.345 62.770 63.100 0.026 0.000 0.776 116 P CB 0.305 32.017 31.700 0.020 0.000 0.876 117 K N 2.429 122.839 120.400 0.017 0.000 2.686 117 K HA 0.024 4.346 4.320 0.002 0.000 0.244 117 K C 0.008 176.613 176.600 0.008 0.000 1.262 117 K CA 0.153 56.447 56.287 0.012 0.000 1.199 117 K CB -0.685 31.821 32.500 0.009 0.000 1.428 117 K HN 0.465 nan 8.250 nan 0.000 0.247 118 Q N -1.003 118.801 119.800 0.008 0.000 2.284 118 Q HA 0.211 4.553 4.340 0.002 0.000 0.269 118 Q C -0.255 175.744 176.000 -0.002 0.000 1.026 118 Q CA -0.728 55.077 55.803 0.002 0.000 0.831 118 Q CB 1.654 30.393 28.738 0.001 0.000 1.322 118 Q HN 0.067 nan 8.270 nan 0.000 0.419 119 E N 1.677 121.873 120.200 -0.007 0.000 2.118 119 E HA -0.280 4.071 4.350 0.002 0.000 0.195 119 E C 1.484 178.061 176.600 -0.038 0.000 0.992 119 E CA 1.836 58.225 56.400 -0.018 0.000 0.804 119 E CB 0.177 29.866 29.700 -0.017 0.000 0.741 119 E HN 0.645 nan 8.360 nan 0.000 0.458 120 K N 0.505 120.884 120.400 -0.034 0.000 2.147 120 K HA -0.100 4.221 4.320 0.002 0.000 0.205 120 K C 1.990 178.571 176.600 -0.032 0.000 1.049 120 K CA 1.439 57.700 56.287 -0.043 0.000 0.936 120 K CB -0.084 32.398 32.500 -0.030 0.000 0.722 120 K HN 0.047 nan 8.250 nan 0.000 0.446 121 A N 1.255 124.067 122.820 -0.013 0.000 1.970 121 A HA 0.004 4.325 4.320 0.002 0.000 0.216 121 A C 2.076 179.666 177.584 0.010 0.000 1.170 121 A CA 0.794 52.833 52.037 0.003 0.000 0.645 121 A CB -0.446 18.561 19.000 0.011 0.000 0.816 121 A HN 0.357 nan 8.150 nan 0.000 0.447 122 L N -0.421 120.804 121.223 0.004 0.000 2.046 122 L HA -0.117 4.224 4.340 0.002 0.000 0.208 122 L C 2.421 179.301 176.870 0.016 0.000 1.077 122 L CA 2.545 57.397 54.840 0.020 0.000 0.747 122 L CB -0.521 41.548 42.059 0.017 0.000 0.896 122 L HN 0.528 nan 8.230 nan 0.000 0.432 123 M N -0.571 118.994 119.600 -0.059 0.000 2.108 123 M HA -0.284 4.198 4.480 0.002 0.000 0.261 123 M C 2.299 178.594 176.300 -0.009 0.000 1.066 123 M CA 2.385 57.589 55.300 -0.160 0.000 1.107 123 M CB -0.179 32.213 32.600 -0.346 0.000 1.356 123 M HN 0.369 nan 8.290 nan 0.000 0.406 124 K N 0.398 120.804 120.400 0.010 0.000 2.057 124 K HA -0.085 4.237 4.320 0.002 0.000 0.207 124 K C 1.716 178.377 176.600 0.103 0.000 1.049 124 K CA 1.746 58.068 56.287 0.058 0.000 0.931 124 K CB -0.437 32.084 32.500 0.036 0.000 0.714 124 K HN 0.372 nan 8.250 nan 0.000 0.440 125 A N 0.700 123.574 122.820 0.091 0.000 1.898 125 A HA -0.054 4.268 4.320 0.002 0.000 0.216 125 A C 2.312 179.994 177.584 0.164 0.000 1.181 125 A CA 1.582 53.681 52.037 0.102 0.000 0.620 125 A CB -0.687 18.357 19.000 0.074 0.000 0.819 125 A HN 0.166 nan 8.150 nan 0.000 0.442 126 V N -0.221 119.825 119.914 0.220 0.000 2.407 126 V HA -0.224 3.897 4.120 0.002 0.000 0.248 126 V C 2.958 179.375 176.094 0.539 0.000 1.055 126 V CA 1.869 64.391 62.300 0.370 0.000 1.049 126 V CB -1.005 31.066 31.823 0.413 0.000 0.662 126 V HN 0.607 nan 8.190 nan 0.000 0.455 127 A N 0.265 123.337 122.820 0.419 0.000 1.970 127 A HA -0.132 4.189 4.320 0.002 0.000 0.216 127 A C 2.402 180.209 177.584 0.371 0.000 1.170 127 A CA 2.066 54.316 52.037 0.357 0.000 0.645 127 A CB -0.492 18.681 19.000 0.288 0.000 0.816 127 A HN 0.621 nan 8.150 nan 0.000 0.447 128 T N -4.724 110.007 114.554 0.295 0.000 3.000 128 T HA 0.148 4.499 4.350 0.002 0.000 0.248 128 T C 1.546 176.344 174.700 0.163 0.000 1.034 128 T CA 1.021 63.257 62.100 0.227 0.000 1.060 128 T CB -0.005 68.946 68.868 0.139 0.000 0.983 128 T HN -0.006 nan 8.240 nan 0.000 0.482 129 V N 1.096 121.067 119.914 0.096 0.000 2.436 129 V HA 0.583 4.704 4.120 0.002 0.000 0.240 129 V C 1.689 177.602 176.094 -0.300 0.000 1.040 129 V CA 1.222 63.496 62.300 -0.043 0.000 1.052 129 V CB -0.433 31.376 31.823 -0.024 0.000 0.707 129 V HN 0.990 nan 8.190 nan 0.000 0.469 130 G N -0.654 107.852 108.800 -0.489 0.000 2.302 130 G HA2 0.071 4.033 3.960 0.002 0.000 0.276 130 G HA3 0.071 4.033 3.960 0.002 0.000 0.276 130 G C -3.274 171.226 174.900 -0.667 0.000 1.316 130 G CA -0.775 43.518 45.100 -1.346 0.000 0.988 130 G HN 0.112 nan 8.290 nan 0.000 0.479 131 P HA 0.423 nan 4.420 nan 0.000 0.266 131 P C -0.223 177.065 177.300 -0.021 0.000 1.195 131 P CA 0.078 63.123 63.100 -0.091 0.000 0.768 131 P CB 0.450 32.138 31.700 -0.021 0.000 0.838 132 I N 1.423 122.026 120.570 0.056 0.000 2.509 132 I HA 0.198 4.369 4.170 0.002 0.000 0.293 132 I C 0.339 176.509 176.117 0.089 0.000 1.020 132 I CA -0.518 60.825 61.300 0.072 0.000 1.088 132 I CB 1.766 39.816 38.000 0.084 0.000 1.267 132 I HN 0.174 nan 8.210 nan 0.000 0.430 133 S N 4.883 120.657 115.700 0.124 0.000 2.528 133 S HA 0.543 5.015 4.470 0.002 0.000 0.277 133 S C -0.004 174.634 174.600 0.063 0.000 1.297 133 S CA -0.489 57.776 58.200 0.108 0.000 1.052 133 S CB 0.941 64.250 63.200 0.181 0.000 0.917 133 S HN 0.489 nan 8.310 nan 0.000 0.492 134 V N 0.034 119.959 119.914 0.017 0.000 3.159 134 V HA 1.030 5.151 4.120 0.002 0.000 0.308 134 V C -0.700 175.367 176.094 -0.044 0.000 1.190 134 V CA -1.281 61.016 62.300 -0.004 0.000 1.037 134 V CB 1.585 33.411 31.823 0.004 0.000 1.060 134 V HN 0.883 nan 8.190 nan 0.000 0.437 135 A N 2.968 125.760 122.820 -0.046 0.000 2.355 135 A HA 0.983 5.304 4.320 0.002 0.000 0.317 135 A C -0.529 177.017 177.584 -0.063 0.000 1.094 135 A CA -0.588 51.412 52.037 -0.062 0.000 0.764 135 A CB 1.211 20.181 19.000 -0.050 0.000 1.230 135 A HN 1.883 nan 8.150 nan 0.000 0.448 136 I N -1.556 118.963 120.570 -0.085 0.000 3.108 136 I HA 0.687 4.858 4.170 0.002 0.000 0.312 136 I C -0.964 175.092 176.117 -0.101 0.000 1.095 136 I CA -0.950 60.290 61.300 -0.100 0.000 1.000 136 I CB 2.174 40.078 38.000 -0.159 0.000 1.229 136 I HN 0.447 nan 8.210 nan 0.000 0.454 137 D N 2.589 122.928 120.400 -0.102 0.000 2.411 137 D HA 0.532 5.173 4.640 0.002 0.000 0.225 137 D C 0.250 176.458 176.300 -0.155 0.000 1.156 137 D CA -0.336 53.623 54.000 -0.070 0.000 0.874 137 D CB 1.470 42.279 40.800 0.015 0.000 1.034 137 D HN 0.730 nan 8.370 nan 0.000 0.502 138 A N 2.886 125.555 122.820 -0.250 0.000 2.465 138 A HA 0.391 4.712 4.320 0.002 0.000 0.255 138 A C 1.332 178.786 177.584 -0.216 0.000 1.274 138 A CA -0.073 51.665 52.037 -0.499 0.000 0.920 138 A CB 0.199 18.820 19.000 -0.632 0.000 1.033 138 A HN 0.511 nan 8.150 nan 0.000 0.516 139 G N 0.144 108.836 108.800 -0.180 0.000 3.581 139 G HA2 0.444 4.405 3.960 0.002 0.000 0.255 139 G HA3 0.444 4.405 3.960 0.002 0.000 0.255 139 G C -0.361 174.251 174.900 -0.481 0.000 1.121 139 G CA -0.045 44.895 45.100 -0.267 0.000 1.739 139 G HN 0.575 nan 8.290 nan 0.000 0.646 140 H N -1.386 117.667 119.070 -0.029 0.000 2.851 140 H HA 0.259 4.817 4.556 0.002 0.000 0.372 140 H C 0.686 175.991 175.328 -0.039 0.000 1.158 140 H CA -0.734 55.316 56.048 0.004 0.000 1.159 140 H CB 2.155 31.953 29.762 0.060 0.000 1.757 140 H HN 0.127 nan 8.280 nan 0.000 0.546 141 E N 0.823 121.046 120.200 0.038 0.000 2.085 141 E HA -0.206 4.146 4.350 0.002 0.000 0.194 141 E C 1.837 177.998 176.600 -0.731 0.000 0.994 141 E CA 1.706 57.986 56.400 -0.200 0.000 0.801 141 E CB 0.138 29.907 29.700 0.116 0.000 0.743 141 E HN 0.672 nan 8.360 nan 0.000 0.453 142 S N 0.678 116.255 115.700 -0.205 0.000 2.374 142 S HA -0.234 4.238 4.470 0.002 0.000 0.227 142 S C 1.894 176.467 174.600 -0.045 0.000 1.037 142 S CA 1.081 59.254 58.200 -0.046 0.000 1.024 142 S CB -0.657 62.744 63.200 0.336 0.000 0.861 142 S HN 0.299 nan 8.310 nan 0.000 0.456 143 F N 1.773 121.626 119.950 -0.163 0.000 2.216 143 F HA 0.090 4.618 4.527 0.002 0.000 0.300 143 F C 1.834 177.432 175.800 -0.337 0.000 1.085 143 F CA 0.637 58.374 58.000 -0.439 0.000 1.326 143 F CB -0.378 38.389 39.000 -0.388 0.000 1.027 143 F HN 0.140 nan 8.300 nan 0.000 0.497 144 L N -0.376 120.640 121.223 -0.344 0.000 2.017 144 L HA -0.181 4.161 4.340 0.002 0.000 0.208 144 L C 1.552 178.256 176.870 -0.277 0.000 1.073 144 L CA 1.784 56.424 54.840 -0.333 0.000 0.745 144 L CB -1.511 40.362 42.059 -0.310 0.000 0.894 144 L HN 0.228 nan 8.230 nan 0.000 0.432 145 F N -3.200 116.761 119.950 0.018 0.000 2.819 145 F HA 0.275 4.803 4.527 0.002 0.000 0.294 145 F C 0.417 176.221 175.800 0.007 0.000 1.166 145 F CA -1.796 56.206 58.000 0.004 0.000 1.374 145 F CB -1.986 37.024 39.000 0.018 0.000 0.956 145 F HN -0.105 nan 8.300 nan 0.000 0.509 146 Y N 2.179 122.417 120.300 -0.103 0.000 2.511 146 Y HA 0.256 4.807 4.550 0.002 0.000 0.332 146 Y C 0.831 176.699 175.900 -0.053 0.000 1.177 146 Y CA -0.107 57.943 58.100 -0.083 0.000 1.422 146 Y CB 0.844 39.096 38.460 -0.347 0.000 1.271 146 Y HN 0.202 nan 8.280 nan 0.000 0.550 147 K N 2.862 122.787 120.400 -0.792 0.000 2.410 147 K HA 0.120 4.442 4.320 0.002 0.000 0.204 147 K C -0.370 175.764 176.600 -0.776 0.000 1.268 147 K CA 0.391 56.321 56.287 -0.594 0.000 0.896 147 K CB 0.467 32.814 32.500 -0.256 0.000 1.401 147 K HN 0.844 nan 8.250 nan 0.000 0.479 148 E N -0.756 119.000 120.200 -0.740 0.000 2.458 148 E HA 0.452 4.804 4.350 0.002 0.000 0.278 148 E C -0.323 176.191 176.600 -0.143 0.000 1.004 148 E CA -0.500 55.672 56.400 -0.380 0.000 0.823 148 E CB 1.814 31.420 29.700 -0.158 0.000 1.396 148 E HN 0.176 nan 8.360 nan 0.000 0.463 149 G N 0.196 109.038 108.800 0.069 0.000 2.725 149 G HA2 -0.158 3.803 3.960 0.002 0.000 0.220 149 G HA3 -0.158 3.803 3.960 0.002 0.000 0.220 149 G C -0.763 174.332 174.900 0.324 0.000 1.357 149 G CA -0.280 44.920 45.100 0.167 0.000 0.866 149 G HN 0.545 nan 8.290 nan 0.000 0.548 150 I N 0.572 121.298 120.570 0.261 0.000 2.325 150 I HA 0.365 4.537 4.170 0.002 0.000 0.291 150 I C 0.241 176.558 176.117 0.332 0.000 1.019 150 I CA -0.545 60.916 61.300 0.268 0.000 1.302 150 I CB 1.261 39.367 38.000 0.176 0.000 1.401 150 I HN 0.560 nan 8.210 nan 0.000 0.485 151 Y N 8.074 128.499 120.300 0.208 0.000 2.359 151 Y HA 0.389 4.941 4.550 0.003 0.000 0.334 151 Y C -1.205 174.828 175.900 0.221 0.000 1.058 151 Y CA -0.443 57.769 58.100 0.187 0.000 1.244 151 Y CB 0.523 38.958 38.460 -0.040 0.000 1.187 151 Y HN 0.437 nan 8.280 nan 0.000 0.510 152 F N 6.403 125.994 119.950 -0.598 0.000 2.573 152 F HA 0.409 4.938 4.527 0.002 0.000 0.316 152 F C -1.663 173.748 175.800 -0.649 0.000 1.148 152 F CA -0.717 56.988 58.000 -0.492 0.000 0.940 152 F CB 1.336 40.218 39.000 -0.196 0.000 1.214 152 F HN 0.503 nan 8.300 nan 0.000 0.448 153 E N 8.199 127.679 120.200 -1.201 0.000 2.182 153 E HA 0.508 4.859 4.350 0.002 0.000 0.258 153 E C -2.434 173.664 176.600 -0.837 0.000 0.879 153 E CA -2.661 53.250 56.400 -0.814 0.000 0.754 153 E CB 1.775 31.101 29.700 -0.624 0.000 1.162 153 E HN 0.297 nan 8.360 nan 0.000 0.419 154 P HA -0.091 nan 4.420 nan 0.000 0.218 154 P C -0.044 177.100 177.300 -0.259 0.000 1.146 154 P CA 1.010 63.921 63.100 -0.315 0.000 0.813 154 P CB 0.347 32.015 31.700 -0.054 0.000 0.778 155 D N -1.919 118.308 120.400 -0.288 0.000 2.325 155 D HA 0.029 4.671 4.640 0.002 0.000 0.225 155 D C 0.188 176.324 176.300 -0.275 0.000 1.096 155 D CA 0.008 53.889 54.000 -0.198 0.000 0.844 155 D CB -0.453 40.311 40.800 -0.060 0.000 0.925 155 D HN 0.119 nan 8.370 nan 0.000 0.513 156 C N 0.688 119.739 119.300 -0.415 0.000 2.652 156 C HA 0.281 4.742 4.460 0.002 0.000 0.412 156 C C 0.968 175.897 174.990 -0.102 0.000 1.294 156 C CA -0.071 58.778 59.018 -0.282 0.000 2.127 156 C CB 0.344 27.896 27.740 -0.313 0.000 2.691 156 C HN 0.140 nan 8.230 nan 0.000 0.615 157 S N 1.808 117.504 115.700 -0.006 0.000 2.565 157 S HA 0.374 4.845 4.470 0.002 0.000 0.290 157 S C 0.649 175.238 174.600 -0.019 0.000 1.150 157 S CA -0.482 57.714 58.200 -0.006 0.000 1.058 157 S CB 1.327 64.539 63.200 0.019 0.000 1.032 157 S HN 0.829 nan 8.310 nan 0.000 0.510 158 S N 2.403 118.092 115.700 -0.019 0.000 2.524 158 S HA 0.099 4.570 4.470 0.002 0.000 0.215 158 S C 1.176 175.768 174.600 -0.013 0.000 0.986 158 S CA -0.285 57.905 58.200 -0.017 0.000 0.911 158 S CB 0.076 63.269 63.200 -0.012 0.000 0.805 158 S HN 0.826 nan 8.310 nan 0.000 0.501 159 E N 0.741 120.934 120.200 -0.011 0.000 2.330 159 E HA 0.142 4.493 4.350 0.002 0.000 0.200 159 E C -0.640 175.951 176.600 -0.015 0.000 0.922 159 E CA 0.272 56.666 56.400 -0.011 0.000 0.935 159 E CB 0.019 29.714 29.700 -0.008 0.000 0.917 159 E HN 0.248 nan 8.360 nan 0.000 0.491 160 D N 1.542 121.933 120.400 -0.014 0.000 2.392 160 D HA 0.401 5.042 4.640 0.002 0.000 0.228 160 D C -0.657 175.629 176.300 -0.023 0.000 1.074 160 D CA -0.241 53.748 54.000 -0.019 0.000 0.838 160 D CB 1.272 42.062 40.800 -0.017 0.000 1.067 160 D HN -0.059 nan 8.370 nan 0.000 0.511 161 M N 1.654 121.237 119.600 -0.029 0.000 2.311 161 M HA 0.192 4.673 4.480 0.002 0.000 0.325 161 M C 0.117 176.402 176.300 -0.026 0.000 1.061 161 M CA -0.607 54.673 55.300 -0.032 0.000 0.957 161 M CB 1.948 34.526 32.600 -0.036 0.000 1.646 161 M HN 0.083 nan 8.290 nan 0.000 0.434 162 D N -0.656 119.732 120.400 -0.019 0.000 2.513 162 D HA 0.140 4.781 4.640 0.002 0.000 0.222 162 D C -0.546 175.799 176.300 0.074 0.000 1.210 162 D CA 0.021 54.022 54.000 0.001 0.000 0.825 162 D CB 0.106 40.883 40.800 -0.037 0.000 1.037 162 D HN 0.498 nan 8.370 nan 0.000 0.506 163 H N -0.126 118.902 119.070 -0.071 0.000 3.017 163 H HA 0.591 5.148 4.556 0.002 0.000 0.340 163 H C -0.547 174.755 175.328 -0.043 0.000 1.014 163 H CA -0.794 55.219 56.048 -0.059 0.000 1.341 163 H CB 1.648 31.336 29.762 -0.122 0.000 1.739 163 H HN 0.029 nan 8.280 nan 0.000 0.506 164 G N 3.323 112.075 108.800 -0.080 0.000 2.353 164 G HA2 0.544 4.505 3.960 0.002 0.000 0.284 164 G HA3 0.544 4.505 3.960 0.002 0.000 0.284 164 G C -0.444 174.245 174.900 -0.351 0.000 1.172 164 G CA 0.188 45.199 45.100 -0.148 0.000 0.854 164 G HN 0.703 nan 8.290 nan 0.000 0.485 165 V N 0.280 120.044 119.914 -0.251 0.000 3.103 165 V HA 0.848 4.969 4.120 0.002 0.000 0.311 165 V C -1.101 174.951 176.094 -0.071 0.000 1.322 165 V CA -1.336 60.835 62.300 -0.216 0.000 1.063 165 V CB 1.656 33.335 31.823 -0.239 0.000 1.090 165 V HN 0.710 nan 8.190 nan 0.000 0.462 166 L N 0.620 121.828 121.223 -0.025 0.000 2.381 166 L HA 0.781 5.122 4.340 0.002 0.000 0.274 166 L C -0.747 176.154 176.870 0.052 0.000 0.988 166 L CA -0.368 54.487 54.840 0.026 0.000 0.824 166 L CB 1.918 44.002 42.059 0.042 0.000 1.263 166 L HN 0.633 nan 8.230 nan 0.000 0.410 167 V N 5.955 125.914 119.914 0.076 0.000 2.385 167 V HA 0.177 4.298 4.120 0.002 0.000 0.269 167 V C 0.877 177.065 176.094 0.156 0.000 1.043 167 V CA 0.051 62.418 62.300 0.111 0.000 0.906 167 V CB 1.200 33.097 31.823 0.124 0.000 0.995 167 V HN 0.686 nan 8.190 nan 0.000 0.467 168 V N 2.047 122.060 119.914 0.165 0.000 3.621 168 V HA 0.811 4.932 4.120 0.002 0.000 0.285 168 V C 0.708 176.957 176.094 0.258 0.000 1.346 168 V CA 0.745 63.188 62.300 0.238 0.000 1.104 168 V CB -0.311 31.610 31.823 0.165 0.000 0.913 168 V HN 1.037 nan 8.190 nan 0.000 0.432 169 G N -0.085 108.824 108.800 0.182 0.000 2.333 169 G HA2 0.476 4.437 3.960 0.002 0.000 0.288 169 G HA3 0.476 4.437 3.960 0.002 0.000 0.288 169 G C -1.437 173.541 174.900 0.131 0.000 1.286 169 G CA -0.067 45.053 45.100 0.034 0.000 0.865 169 G HN 1.176 nan 8.290 nan 0.000 0.506 170 Y N -2.606 117.693 120.300 -0.001 0.000 2.750 170 Y HA 0.867 5.418 4.550 0.002 0.000 0.335 170 Y C 0.211 176.121 175.900 0.017 0.000 1.252 170 Y CA -0.418 57.699 58.100 0.029 0.000 1.064 170 Y CB 0.995 39.487 38.460 0.054 0.000 1.321 170 Y HN 2.108 nan 8.280 nan 0.000 0.451 171 G N 0.176 109.140 108.800 0.275 0.000 2.348 171 G HA2 0.533 4.494 3.960 0.002 0.000 0.296 171 G HA3 0.533 4.494 3.960 0.002 0.000 0.296 171 G C -2.159 172.924 174.900 0.306 0.000 1.258 171 G CA -0.361 44.844 45.100 0.176 0.000 0.868 171 G HN 1.302 nan 8.290 nan 0.000 0.488 172 F N -1.174 118.812 119.950 0.060 0.000 2.662 172 F HA 0.840 5.368 4.527 0.002 0.000 0.312 172 F C -0.430 175.388 175.800 0.029 0.000 1.113 172 F CA -1.503 56.526 58.000 0.049 0.000 0.951 172 F CB 1.134 40.160 39.000 0.045 0.000 1.344 172 F HN 0.451 nan 8.300 nan 0.000 0.462 173 E N 0.832 121.133 120.200 0.168 0.000 2.319 173 E HA 0.319 4.670 4.350 0.002 0.000 0.268 173 E C -0.328 176.333 176.600 0.102 0.000 1.050 173 E CA -0.500 55.934 56.400 0.056 0.000 0.878 173 E CB 1.232 30.974 29.700 0.071 0.000 1.066 173 E HN 0.733 nan 8.360 nan 0.000 0.406 174 S N 1.205 116.915 115.700 0.017 0.000 2.564 174 S HA 0.159 4.630 4.470 0.002 0.000 0.263 174 S C 0.314 174.967 174.600 0.088 0.000 1.378 174 S CA -0.223 58.000 58.200 0.038 0.000 0.996 174 S CB 0.198 63.398 63.200 0.001 0.000 0.881 174 S HN 0.616 nan 8.310 nan 0.000 0.555 175 T N 0.000 114.602 114.554 0.080 0.000 3.816 175 T HA 0.000 4.351 4.350 0.002 0.000 0.228 175 T CA 0.000 62.142 62.100 0.070 0.000 1.349 175 T CB 0.000 68.922 68.868 0.090 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658