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 2wr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 R N 1.722 122.238 120.500 0.026 0.000 2.583 2 R HA -0.030 4.451 4.340 0.235 0.000 0.274 2 R C -0.497 175.833 176.300 0.050 0.000 0.998 2 R CA 0.499 56.623 56.100 0.039 0.000 1.081 2 R CB 0.228 30.554 30.300 0.043 0.000 0.940 2 R HN 0.190 nan 8.270 nan 0.000 0.413 3 D N 3.091 123.527 120.400 0.061 0.000 2.325 3 D HA 0.070 4.851 4.640 0.235 0.000 0.251 3 D C -0.371 176.006 176.300 0.129 0.000 1.196 3 D CA -0.287 53.749 54.000 0.061 0.000 0.866 3 D CB 0.686 41.514 40.800 0.046 0.000 1.101 3 D HN 0.492 nan 8.370 nan 0.000 0.476 4 c N 4.524 123.180 118.600 0.095 0.000 3.000 4 c HA 0.265 4.976 4.570 0.235 0.000 0.286 4 c C 0.878 174.913 174.090 -0.092 0.000 1.343 4 c CA -0.513 55.914 56.329 0.163 0.000 1.742 4 c CB -1.123 41.479 42.510 0.152 0.000 2.200 4 c HN 0.443 nan 8.230 nan 0.000 0.621 5 R N 0.915 121.299 120.500 -0.194 0.000 2.458 5 R HA 0.111 4.592 4.340 0.235 0.000 0.303 5 R C 1.175 177.009 176.300 -0.777 0.000 1.013 5 R CA -0.117 55.791 56.100 -0.321 0.000 1.026 5 R CB 0.590 30.782 30.300 -0.180 0.000 0.948 5 R HN 0.181 nan 8.270 nan 0.000 0.417 6 V N 2.404 121.892 119.914 -0.710 0.000 2.324 6 V HA -0.325 3.936 4.120 0.235 0.000 0.250 6 V C 2.304 178.165 176.094 -0.388 0.000 1.060 6 V CA 2.444 64.255 62.300 -0.815 0.000 1.042 6 V CB -0.565 31.131 31.823 -0.210 0.000 0.650 6 V HN 0.968 nan 8.190 nan 0.000 0.450 7 S N 0.918 116.509 115.700 -0.181 0.000 2.440 7 S HA -0.203 4.408 4.470 0.235 0.000 0.238 7 S C 1.956 176.501 174.600 -0.092 0.000 1.010 7 S CA 1.603 59.766 58.200 -0.062 0.000 0.972 7 S CB -0.617 62.555 63.200 -0.047 0.000 0.774 7 S HN 0.784 nan 8.310 nan 0.000 0.501 8 S N 0.391 115.981 115.700 -0.183 0.000 2.501 8 S HA 0.262 4.872 4.470 0.235 0.000 0.220 8 S C 0.402 175.052 174.600 0.084 0.000 0.997 8 S CA -0.765 57.396 58.200 -0.066 0.000 0.919 8 S CB -0.838 62.324 63.200 -0.063 0.000 0.778 8 S HN 0.532 nan 8.310 nan 0.000 0.523 9 F N 3.010 122.974 119.950 0.023 0.000 2.543 9 F HA 0.252 4.919 4.527 0.234 0.000 0.375 9 F C 1.320 177.093 175.800 -0.044 0.000 1.075 9 F CA -0.972 57.025 58.000 -0.005 0.000 1.225 9 F CB 0.463 39.470 39.000 0.012 0.000 1.099 9 F HN -0.054 nan 8.300 nan 0.000 0.561 10 R N 2.271 122.851 120.500 0.133 0.000 2.543 10 R HA 0.393 4.874 4.340 0.235 0.000 0.277 10 R C -0.314 175.974 176.300 -0.020 0.000 1.074 10 R CA -0.440 55.670 56.100 0.017 0.000 1.076 10 R CB 1.122 31.425 30.300 0.005 0.000 0.993 10 R HN 0.567 nan 8.270 nan 0.000 0.459 11 V N -0.790 119.072 119.914 -0.088 0.000 3.181 11 V HA 0.487 4.748 4.120 0.235 0.000 0.314 11 V C -0.545 175.497 176.094 -0.086 0.000 1.173 11 V CA -1.320 60.911 62.300 -0.114 0.000 1.052 11 V CB 1.611 33.287 31.823 -0.245 0.000 1.123 11 V HN 0.473 nan 8.190 nan 0.000 0.454 12 K N 1.677 122.025 120.400 -0.087 0.000 2.402 12 K HA 0.120 4.581 4.320 0.235 0.000 0.285 12 K C 0.190 176.808 176.600 0.030 0.000 1.054 12 K CA 0.614 56.892 56.287 -0.015 0.000 1.001 12 K CB -0.253 32.251 32.500 0.006 0.000 0.946 12 K HN 0.916 nan 8.250 nan 0.000 0.473 13 E N 4.230 124.451 120.200 0.035 0.000 2.414 13 E HA -0.096 4.395 4.350 0.235 0.000 0.263 13 E C -0.426 176.229 176.600 0.092 0.000 1.000 13 E CA 0.183 56.607 56.400 0.041 0.000 0.914 13 E CB 0.201 29.921 29.700 0.033 0.000 0.948 13 E HN 0.706 nan 8.360 nan 0.000 0.444 14 N N 2.634 121.379 118.700 0.076 0.000 2.735 14 N HA -0.293 4.588 4.740 0.235 0.000 0.248 14 N C -0.517 175.081 175.510 0.147 0.000 1.083 14 N CA 0.908 54.009 53.050 0.085 0.000 0.703 14 N CB -1.981 36.540 38.487 0.057 0.000 1.005 14 N HN 0.493 nan 8.380 nan 0.000 0.550 15 F N 1.602 121.581 119.950 0.048 0.000 2.623 15 F HA -0.055 4.613 4.527 0.235 0.000 0.386 15 F C 0.811 176.692 175.800 0.135 0.000 1.068 15 F CA 0.354 58.421 58.000 0.110 0.000 1.265 15 F CB 0.457 39.478 39.000 0.035 0.000 1.026 15 F HN -0.003 nan 8.300 nan 0.000 0.568 16 D N 6.670 126.657 120.400 -0.687 0.000 2.472 16 D HA 0.151 4.931 4.640 0.235 0.000 0.234 16 D C 0.633 176.457 176.300 -0.795 0.000 1.088 16 D CA -0.339 53.305 54.000 -0.593 0.000 0.882 16 D CB 1.145 41.645 40.800 -0.501 0.000 1.037 16 D HN 0.636 nan 8.370 nan 0.000 0.520 17 K N 1.733 121.790 120.400 -0.572 0.000 2.074 17 K HA -0.179 4.282 4.320 0.235 0.000 0.209 17 K C 1.853 178.410 176.600 -0.073 0.000 1.048 17 K CA 1.619 57.748 56.287 -0.264 0.000 0.926 17 K CB 0.106 32.606 32.500 0.001 0.000 0.713 17 K HN 0.395 nan 8.250 nan 0.000 0.444 18 A N 1.527 124.283 122.820 -0.106 0.000 1.877 18 A HA -0.169 4.292 4.320 0.235 0.000 0.216 18 A C 2.033 179.578 177.584 -0.066 0.000 1.186 18 A CA 1.371 53.373 52.037 -0.058 0.000 0.620 18 A CB -0.442 18.510 19.000 -0.081 0.000 0.822 18 A HN 0.204 nan 8.150 nan 0.000 0.443 19 R N -2.195 118.195 120.500 -0.184 0.000 2.170 19 R HA -0.139 4.342 4.340 0.235 0.000 0.242 19 R C 1.739 178.111 176.300 0.120 0.000 1.145 19 R CA 1.605 57.575 56.100 -0.216 0.000 0.984 19 R CB -0.394 29.443 30.300 -0.772 0.000 0.869 19 R HN 0.616 nan 8.270 nan 0.000 0.455 20 F N 1.398 121.412 119.950 0.106 0.000 2.710 20 F HA 0.015 4.682 4.527 0.233 0.000 0.298 20 F C 1.112 177.081 175.800 0.282 0.000 1.137 20 F CA -0.162 58.038 58.000 0.332 0.000 1.444 20 F CB 0.245 39.401 39.000 0.259 0.000 1.111 20 F HN -0.110 nan 8.300 nan 0.000 0.580 21 S N -0.035 115.771 115.700 0.177 0.000 2.589 21 S HA 0.588 5.199 4.470 0.235 0.000 0.265 21 S C 0.607 175.198 174.600 -0.015 0.000 1.342 21 S CA -0.079 58.212 58.200 0.152 0.000 1.005 21 S CB 0.834 64.103 63.200 0.114 0.000 0.909 21 S HN 0.829 nan 8.310 nan 0.000 0.555 22 G N 0.385 109.190 108.800 0.008 0.000 2.451 22 G HA2 -0.008 4.093 3.960 0.235 0.000 0.208 22 G HA3 -0.008 4.093 3.960 0.235 0.000 0.208 22 G C -0.492 174.303 174.900 -0.174 0.000 1.248 22 G CA -0.350 44.678 45.100 -0.119 0.000 0.989 22 G HN 1.195 nan 8.290 nan 0.000 0.559 23 T N 0.683 115.030 114.554 -0.344 0.000 2.767 23 T HA 0.576 5.067 4.350 0.235 0.000 0.284 23 T C -0.976 173.396 174.700 -0.546 0.000 0.973 23 T CA 0.286 62.180 62.100 -0.344 0.000 0.996 23 T CB 1.033 69.727 68.868 -0.290 0.000 0.927 23 T HN 0.508 nan 8.240 nan 0.000 0.456 24 W N 2.308 123.391 121.300 -0.361 0.000 2.781 24 W HA 0.500 5.300 4.660 0.234 0.000 0.333 24 W C -1.182 175.205 176.519 -0.220 0.000 1.047 24 W CA -1.039 56.137 57.345 -0.282 0.000 1.236 24 W CB 1.247 30.384 29.460 -0.538 0.000 1.394 24 W HN 0.606 nan 8.180 nan 0.000 0.466 25 Y N 2.468 123.017 120.300 0.415 0.000 2.328 25 Y HA 0.565 5.256 4.550 0.235 0.000 0.337 25 Y C 0.694 176.942 175.900 0.582 0.000 1.008 25 Y CA -1.021 57.270 58.100 0.318 0.000 1.129 25 Y CB 1.117 39.554 38.460 -0.038 0.000 1.185 25 Y HN 0.454 nan 8.280 nan 0.000 0.476 26 A N 4.460 127.743 122.820 0.770 0.000 2.409 26 A HA 0.309 4.770 4.320 0.235 0.000 0.262 26 A C 0.649 178.540 177.584 0.513 0.000 1.113 26 A CA -0.329 52.034 52.037 0.544 0.000 0.790 26 A CB 0.372 19.651 19.000 0.464 0.000 1.046 26 A HN 0.877 nan 8.150 nan 0.000 0.496 27 M N 1.033 120.825 119.600 0.319 0.000 2.615 27 M HA 0.286 4.907 4.480 0.235 0.000 0.262 27 M C 0.756 177.140 176.300 0.140 0.000 1.198 27 M CA 1.097 56.546 55.300 0.248 0.000 1.165 27 M CB -0.595 32.119 32.600 0.190 0.000 1.310 27 M HN 0.865 nan 8.290 nan 0.000 0.494 28 A N 0.281 123.160 122.820 0.098 0.000 2.609 28 A HA 0.718 5.179 4.320 0.235 0.000 0.291 28 A C -1.009 176.615 177.584 0.068 0.000 1.096 28 A CA -0.680 51.404 52.037 0.078 0.000 0.684 28 A CB 2.324 21.343 19.000 0.031 0.000 1.282 28 A HN 0.111 nan 8.150 nan 0.000 0.412 29 K N 0.951 121.377 120.400 0.043 0.000 2.525 29 K HA 0.387 4.848 4.320 0.235 0.000 0.254 29 K C -1.527 174.902 176.600 -0.284 0.000 0.934 29 K CA -0.666 55.468 56.287 -0.256 0.000 0.802 29 K CB 1.775 33.935 32.500 -0.567 0.000 1.295 29 K HN 0.591 nan 8.250 nan 0.000 0.433 30 K N 3.736 123.772 120.400 -0.607 0.000 2.234 30 K HA 0.175 4.636 4.320 0.235 0.000 0.277 30 K C -1.063 175.301 176.600 -0.393 0.000 1.038 30 K CA -0.220 55.671 56.287 -0.660 0.000 0.888 30 K CB 0.900 32.769 32.500 -1.050 0.000 1.091 30 K HN 0.664 nan 8.250 nan 0.000 0.467 31 D N 5.648 125.881 120.400 -0.277 0.000 2.304 31 D HA 0.250 5.031 4.640 0.235 0.000 0.247 31 D C -1.952 174.270 176.300 -0.130 0.000 1.089 31 D CA -1.063 52.813 54.000 -0.206 0.000 0.910 31 D CB 1.354 42.059 40.800 -0.158 0.000 1.199 31 D HN 0.397 nan 8.370 nan 0.000 0.426 32 P HA 0.172 nan 4.420 nan 0.000 0.284 32 P C -0.565 176.711 177.300 -0.040 0.000 1.292 32 P CA -0.530 62.553 63.100 -0.029 0.000 0.800 32 P CB 1.040 32.761 31.700 0.035 0.000 1.188 33 E N -0.718 119.470 120.200 -0.019 0.000 2.413 33 E HA 0.309 4.800 4.350 0.235 0.000 0.263 33 E C 0.644 177.239 176.600 -0.008 0.000 1.015 33 E CA 0.383 56.775 56.400 -0.014 0.000 0.916 33 E CB -0.459 29.238 29.700 -0.005 0.000 0.947 33 E HN 0.783 nan 8.360 nan 0.000 0.440 34 G N 2.831 111.629 108.800 -0.003 0.000 2.351 34 G HA2 -0.252 3.849 3.960 0.235 0.000 0.297 34 G HA3 -0.252 3.849 3.960 0.235 0.000 0.297 34 G C 0.041 174.952 174.900 0.018 0.000 1.054 34 G CA 0.348 45.456 45.100 0.013 0.000 1.123 34 G HN 0.454 nan 8.290 nan 0.000 0.512 35 L N -1.798 119.421 121.223 -0.006 0.000 2.514 35 L HA 0.696 5.176 4.340 0.235 0.000 0.280 35 L C 1.082 177.988 176.870 0.060 0.000 1.223 35 L CA 0.289 55.117 54.840 -0.019 0.000 0.864 35 L CB 0.444 42.462 42.059 -0.069 0.000 1.118 35 L HN 0.145 nan 8.230 nan 0.000 0.494 36 F N 2.204 122.081 119.950 -0.122 0.000 2.539 36 F HA 0.436 5.101 4.527 0.230 0.000 0.277 36 F C 0.707 176.457 175.800 -0.084 0.000 0.925 36 F CA -0.397 57.546 58.000 -0.096 0.000 1.193 36 F CB 0.427 39.369 39.000 -0.097 0.000 1.128 36 F HN 0.328 nan 8.300 nan 0.000 0.740 37 L N 2.358 123.509 121.223 -0.121 0.000 2.418 37 L HA 0.111 4.592 4.340 0.235 0.000 0.274 37 L C 0.640 177.448 176.870 -0.104 0.000 1.135 37 L CA -0.017 54.743 54.840 -0.134 0.000 0.870 37 L CB 1.219 43.352 42.059 0.124 0.000 1.154 37 L HN 0.397 nan 8.230 nan 0.000 0.462 38 Q N 2.674 122.376 119.800 -0.164 0.000 2.389 38 Q HA 0.061 4.542 4.340 0.235 0.000 0.201 38 Q C -0.439 175.493 176.000 -0.112 0.000 0.956 38 Q CA 0.973 56.687 55.803 -0.149 0.000 0.871 38 Q CB 0.698 29.316 28.738 -0.200 0.000 0.990 38 Q HN 0.850 nan 8.270 nan 0.000 0.554 39 D N -2.519 117.809 120.400 -0.120 0.000 2.779 39 D HA 0.227 5.008 4.640 0.235 0.000 0.331 39 D C -0.948 175.281 176.300 -0.119 0.000 1.331 39 D CA -0.439 53.488 54.000 -0.122 0.000 0.866 39 D CB -0.274 40.433 40.800 -0.154 0.000 1.409 39 D HN 0.108 nan 8.370 nan 0.000 0.486 40 N N -1.077 117.490 118.700 -0.222 0.000 2.725 40 N HA -0.163 4.718 4.740 0.235 0.000 0.249 40 N C -0.777 174.783 175.510 0.082 0.000 1.103 40 N CA 0.587 53.554 53.050 -0.138 0.000 0.707 40 N CB -1.178 37.325 38.487 0.028 0.000 1.043 40 N HN 0.469 nan 8.380 nan 0.000 0.553 41 I N 0.938 121.580 120.570 0.119 0.000 2.352 41 I HA 0.211 4.522 4.170 0.235 0.000 0.290 41 I C 0.461 176.814 176.117 0.394 0.000 1.036 41 I CA -0.341 61.099 61.300 0.233 0.000 1.336 41 I CB 1.346 39.486 38.000 0.233 0.000 1.407 41 I HN -0.240 nan 8.210 nan 0.000 0.497 42 V N 5.972 126.013 119.914 0.212 0.000 2.531 42 V HA 0.738 4.999 4.120 0.235 0.000 0.301 42 V C 0.047 176.129 176.094 -0.020 0.000 1.034 42 V CA -0.625 61.715 62.300 0.067 0.000 0.865 42 V CB 1.585 33.393 31.823 -0.025 0.000 0.995 42 V HN 0.808 nan 8.190 nan 0.000 0.424 43 A N 3.521 126.315 122.820 -0.042 0.000 2.324 43 A HA 0.919 5.380 4.320 0.235 0.000 0.330 43 A C -0.610 176.944 177.584 -0.050 0.000 1.165 43 A CA -0.548 51.449 52.037 -0.067 0.000 0.813 43 A CB 1.545 20.514 19.000 -0.051 0.000 1.197 43 A HN 0.815 nan 8.150 nan 0.000 0.484 44 E N 1.288 121.430 120.200 -0.097 0.000 2.220 44 E HA 0.578 5.069 4.350 0.235 0.000 0.256 44 E C -1.882 174.681 176.600 -0.062 0.000 0.881 44 E CA -0.185 56.190 56.400 -0.042 0.000 0.766 44 E CB 0.531 30.180 29.700 -0.086 0.000 1.187 44 E HN 0.419 nan 8.360 nan 0.000 0.419 45 F N 2.165 122.117 119.950 0.003 0.000 2.399 45 F HA 0.579 5.249 4.527 0.238 0.000 0.334 45 F C 0.429 176.259 175.800 0.050 0.000 1.097 45 F CA -0.204 57.840 58.000 0.073 0.000 1.076 45 F CB 1.861 40.966 39.000 0.174 0.000 1.162 45 F HN 0.292 nan 8.300 nan 0.000 0.495 46 S N 1.550 117.367 115.700 0.195 0.000 2.595 46 S HA 0.672 5.283 4.470 0.235 0.000 0.281 46 S C -1.472 173.215 174.600 0.145 0.000 1.117 46 S CA -0.784 57.493 58.200 0.129 0.000 0.873 46 S CB 2.345 65.580 63.200 0.059 0.000 1.108 46 S HN 0.423 nan 8.310 nan 0.000 0.477 47 V N 2.766 122.743 119.914 0.105 0.000 2.588 47 V HA 0.571 4.832 4.120 0.235 0.000 0.304 47 V C -1.405 174.729 176.094 0.066 0.000 1.042 47 V CA -0.813 61.544 62.300 0.094 0.000 0.877 47 V CB 1.692 33.566 31.823 0.085 0.000 0.996 47 V HN 1.049 nan 8.190 nan 0.000 0.425 48 D N 3.988 124.429 120.400 0.068 0.000 2.466 48 D HA 0.264 5.045 4.640 0.235 0.000 0.262 48 D C 0.758 177.085 176.300 0.045 0.000 1.177 48 D CA -0.398 53.633 54.000 0.051 0.000 1.035 48 D CB 0.752 41.583 40.800 0.051 0.000 1.105 48 D HN 0.371 nan 8.370 nan 0.000 0.551 49 E N -1.226 118.996 120.200 0.036 0.000 2.265 49 E HA -0.117 4.374 4.350 0.235 0.000 0.196 49 E C 1.759 178.380 176.600 0.034 0.000 0.996 49 E CA 1.491 57.909 56.400 0.029 0.000 0.832 49 E CB -0.637 29.078 29.700 0.024 0.000 0.756 49 E HN 0.649 nan 8.360 nan 0.000 0.491 50 T N -3.541 111.039 114.554 0.043 0.000 3.148 50 T HA 0.165 4.656 4.350 0.235 0.000 0.253 50 T C 1.427 176.164 174.700 0.060 0.000 1.134 50 T CA 0.831 62.960 62.100 0.048 0.000 1.051 50 T CB -0.023 68.875 68.868 0.051 0.000 0.959 50 T HN 0.220 nan 8.240 nan 0.000 0.525 51 G N 0.740 109.578 108.800 0.063 0.000 2.143 51 G HA2 -0.259 3.841 3.960 0.235 0.000 0.249 51 G HA3 -0.259 3.841 3.960 0.235 0.000 0.249 51 G C -0.225 174.742 174.900 0.112 0.000 0.981 51 G CA 0.220 45.367 45.100 0.079 0.000 0.665 51 G HN 0.832 nan 8.290 nan 0.000 0.528 52 Q N -0.098 119.768 119.800 0.110 0.000 2.279 52 Q HA 0.645 5.125 4.340 0.235 0.000 0.256 52 Q C 0.623 176.709 176.000 0.143 0.000 0.937 52 Q CA -0.634 55.253 55.803 0.140 0.000 0.933 52 Q CB 0.536 29.352 28.738 0.131 0.000 1.189 52 Q HN 0.497 nan 8.270 nan 0.000 0.417 53 M N 2.989 122.689 119.600 0.167 0.000 2.249 53 M HA 0.318 4.939 4.480 0.235 0.000 0.351 53 M C -0.940 175.564 176.300 0.340 0.000 1.180 53 M CA 0.073 55.480 55.300 0.178 0.000 1.127 53 M CB 0.885 33.469 32.600 -0.026 0.000 1.546 53 M HN 0.782 nan 8.290 nan 0.000 0.461 54 S N 3.243 119.114 115.700 0.284 0.000 2.638 54 S HA 0.995 5.606 4.470 0.235 0.000 0.274 54 S C -1.292 173.329 174.600 0.035 0.000 1.157 54 S CA -0.687 57.614 58.200 0.168 0.000 0.826 54 S CB 1.909 65.130 63.200 0.035 0.000 1.139 54 S HN 1.038 nan 8.310 nan 0.000 0.474 55 A N 0.786 123.490 122.820 -0.193 0.000 2.606 55 A HA 0.929 5.390 4.320 0.235 0.000 0.293 55 A C -0.282 177.076 177.584 -0.377 0.000 1.082 55 A CA -0.437 51.335 52.037 -0.441 0.000 0.685 55 A CB 1.238 19.621 19.000 -1.028 0.000 1.284 55 A HN 1.731 nan 8.150 nan 0.000 0.408 56 T N -1.473 112.884 114.554 -0.327 0.000 2.924 56 T HA 0.887 5.378 4.350 0.235 0.000 0.291 56 T C -0.353 174.205 174.700 -0.237 0.000 1.045 56 T CA -0.173 61.768 62.100 -0.264 0.000 1.015 56 T CB 1.844 70.608 68.868 -0.174 0.000 1.103 56 T HN 2.204 nan 8.240 nan 0.000 0.496 57 A N 2.117 124.827 122.820 -0.182 0.000 2.408 57 A HA 0.713 5.174 4.320 0.235 0.000 0.295 57 A C -0.525 177.015 177.584 -0.074 0.000 1.040 57 A CA -1.091 50.874 52.037 -0.120 0.000 0.707 57 A CB 1.227 20.153 19.000 -0.124 0.000 1.235 57 A HN 1.059 nan 8.150 nan 0.000 0.418 58 K N 1.976 122.355 120.400 -0.035 0.000 2.207 58 K HA 0.877 5.338 4.320 0.235 0.000 0.255 58 K C -0.035 176.579 176.600 0.023 0.000 0.941 58 K CA -0.242 56.041 56.287 -0.006 0.000 0.825 58 K CB 2.275 34.780 32.500 0.008 0.000 1.119 58 K HN 1.544 nan 8.250 nan 0.000 0.430 59 G N 1.111 109.916 108.800 0.008 0.000 2.320 59 G HA2 0.143 4.243 3.960 0.235 0.000 0.296 59 G HA3 0.143 4.243 3.960 0.235 0.000 0.296 59 G C -1.795 173.076 174.900 -0.048 0.000 1.306 59 G CA -1.127 43.977 45.100 0.006 0.000 0.836 59 G HN 0.593 nan 8.290 nan 0.000 0.517 60 R N 0.014 120.467 120.500 -0.079 0.000 2.298 60 R HA 0.582 5.063 4.340 0.235 0.000 0.310 60 R C -0.737 175.402 176.300 -0.269 0.000 1.068 60 R CA -0.208 55.800 56.100 -0.153 0.000 0.957 60 R CB 0.884 31.049 30.300 -0.225 0.000 1.003 60 R HN 0.310 nan 8.270 nan 0.000 0.454 61 V N 4.675 124.370 119.914 -0.366 0.000 2.815 61 V HA 0.401 4.662 4.120 0.235 0.000 0.314 61 V C -0.066 175.724 176.094 -0.508 0.000 1.064 61 V CA -0.949 60.975 62.300 -0.626 0.000 0.952 61 V CB 1.851 33.082 31.823 -0.988 0.000 1.020 61 V HN 0.726 nan 8.190 nan 0.000 0.439 62 R N 3.093 123.306 120.500 -0.479 0.000 2.198 62 R HA 0.461 4.942 4.340 0.235 0.000 0.339 62 R C -0.071 176.118 176.300 -0.185 0.000 1.020 62 R CA -0.331 55.606 56.100 -0.272 0.000 0.864 62 R CB 0.464 30.671 30.300 -0.155 0.000 1.105 62 R HN 0.769 nan 8.270 nan 0.000 0.463 63 L N 3.681 124.741 121.223 -0.271 0.000 2.117 63 L HA 0.173 4.654 4.340 0.235 0.000 0.200 63 L C 0.611 177.482 176.870 0.002 0.000 1.110 63 L CA 0.531 55.278 54.840 -0.155 0.000 0.774 63 L CB -0.141 41.639 42.059 -0.464 0.000 0.934 63 L HN 0.523 nan 8.230 nan 0.000 0.456 64 L N -0.225 121.016 121.223 0.030 0.000 2.313 64 L HA 0.204 4.685 4.340 0.235 0.000 0.268 64 L C 1.061 178.011 176.870 0.133 0.000 1.010 64 L CA -0.482 54.464 54.840 0.176 0.000 0.814 64 L CB 1.513 43.775 42.059 0.339 0.000 1.304 64 L HN 0.162 nan 8.230 nan 0.000 0.441 65 N N 0.527 119.292 118.700 0.107 0.000 2.073 65 N HA -0.316 4.564 4.740 0.235 0.000 0.199 65 N C 1.086 176.663 175.510 0.112 0.000 1.023 65 N CA 2.196 55.295 53.050 0.081 0.000 0.880 65 N CB -0.663 37.862 38.487 0.063 0.000 1.052 65 N HN 0.536 nan 8.380 nan 0.000 0.449 66 N N -0.235 118.564 118.700 0.164 0.000 2.094 66 N HA -0.081 4.799 4.740 0.235 0.000 0.191 66 N C 0.048 175.739 175.510 0.301 0.000 1.023 66 N CA 1.613 54.774 53.050 0.186 0.000 0.857 66 N CB -0.108 38.467 38.487 0.147 0.000 1.013 66 N HN 0.728 nan 8.380 nan 0.000 0.426 67 W N -0.861 120.440 121.300 0.002 0.000 3.066 67 W HA 0.539 5.327 4.660 0.214 0.000 0.330 67 W C -2.060 174.458 176.519 -0.003 0.000 1.253 67 W CA -0.739 56.607 57.345 0.001 0.000 1.187 67 W CB 0.429 29.896 29.460 0.012 0.000 1.434 67 W HN -0.278 nan 8.180 nan 0.000 0.572 68 D N 1.319 121.624 120.400 -0.159 0.000 2.738 68 D HA 0.597 5.378 4.640 0.235 0.000 0.237 68 D C -1.070 175.041 176.300 -0.315 0.000 1.123 68 D CA -0.408 53.398 54.000 -0.323 0.000 0.856 68 D CB 3.064 43.741 40.800 -0.205 0.000 1.552 68 D HN 0.316 nan 8.370 nan 0.000 0.480 69 V N 0.725 120.422 119.914 -0.362 0.000 3.078 69 V HA 0.417 4.678 4.120 0.235 0.000 0.311 69 V C -0.807 175.246 176.094 -0.069 0.000 1.138 69 V CA -0.578 61.605 62.300 -0.196 0.000 1.007 69 V CB 2.084 33.697 31.823 -0.349 0.000 1.045 69 V HN 0.771 nan 8.190 nan 0.000 0.432 70 c N 4.767 123.409 118.600 0.070 0.000 2.585 70 c HA 0.805 5.516 4.570 0.235 0.000 0.406 70 c C 0.621 174.721 174.090 0.017 0.000 1.312 70 c CA 0.173 56.541 56.329 0.065 0.000 1.924 70 c CB -0.634 41.947 42.510 0.119 0.000 2.578 70 c HN 1.069 nan 8.230 nan 0.000 0.580 71 A N 3.317 126.127 122.820 -0.017 0.000 2.515 71 A HA 0.707 5.168 4.320 0.235 0.000 0.298 71 A C -1.311 176.265 177.584 -0.012 0.000 1.059 71 A CA -0.511 51.518 52.037 -0.013 0.000 0.698 71 A CB 1.008 19.995 19.000 -0.022 0.000 1.289 71 A HN 0.787 nan 8.150 nan 0.000 0.404 72 D N 2.288 122.681 120.400 -0.011 0.000 2.233 72 D HA 0.531 5.312 4.640 0.235 0.000 0.240 72 D C -0.386 175.884 176.300 -0.051 0.000 1.074 72 D CA -0.023 53.958 54.000 -0.031 0.000 0.838 72 D CB 1.462 42.246 40.800 -0.027 0.000 1.124 72 D HN 0.334 nan 8.370 nan 0.000 0.475 73 M N 1.271 120.820 119.600 -0.085 0.000 2.644 73 M HA 0.529 5.150 4.480 0.235 0.000 0.316 73 M C -0.317 175.805 176.300 -0.297 0.000 1.200 73 M CA -1.119 54.091 55.300 -0.150 0.000 0.944 73 M CB 2.030 34.583 32.600 -0.077 0.000 1.691 73 M HN 0.019 nan 8.290 nan 0.000 0.471 74 V N -0.073 119.513 119.914 -0.548 0.000 2.925 74 V HA 0.974 5.235 4.120 0.235 0.000 0.311 74 V C -0.086 175.376 176.094 -1.052 0.000 1.104 74 V CA -0.802 61.029 62.300 -0.782 0.000 0.954 74 V CB 2.221 33.495 31.823 -0.916 0.000 1.022 74 V HN 1.011 nan 8.190 nan 0.000 0.427 75 G N 0.888 109.189 108.800 -0.832 0.000 2.733 75 G HA2 0.737 4.838 3.960 0.235 0.000 0.297 75 G HA3 0.737 4.838 3.960 0.235 0.000 0.297 75 G C -0.847 173.652 174.900 -0.669 0.000 1.422 75 G CA -0.132 44.510 45.100 -0.764 0.000 0.942 75 G HN 0.947 nan 8.290 nan 0.000 0.510 76 T N -1.339 112.880 114.554 -0.558 0.000 2.893 76 T HA 0.742 5.233 4.350 0.235 0.000 0.293 76 T C -1.149 173.262 174.700 -0.481 0.000 1.027 76 T CA -0.741 61.138 62.100 -0.369 0.000 0.988 76 T CB 1.511 70.387 68.868 0.013 0.000 1.043 76 T HN 0.278 nan 8.240 nan 0.000 0.461 77 F N 1.407 121.348 119.950 -0.016 0.000 2.427 77 F HA 0.502 5.173 4.527 0.240 0.000 0.346 77 F C 0.909 176.805 175.800 0.160 0.000 1.120 77 F CA -0.757 57.255 58.000 0.021 0.000 1.033 77 F CB 1.907 40.762 39.000 -0.241 0.000 1.126 77 F HN 0.557 nan 8.300 nan 0.000 0.462 78 T N 2.817 117.605 114.554 0.391 0.000 2.799 78 T HA 0.197 4.687 4.350 0.235 0.000 0.286 78 T C -0.455 174.518 174.700 0.454 0.000 0.973 78 T CA -0.852 61.456 62.100 0.346 0.000 1.035 78 T CB 0.550 69.551 68.868 0.222 0.000 0.932 78 T HN 0.329 nan 8.240 nan 0.000 0.469 79 D N 2.730 123.354 120.400 0.373 0.000 2.449 79 D HA 0.255 5.036 4.640 0.235 0.000 0.236 79 D C 0.990 177.336 176.300 0.077 0.000 1.149 79 D CA 0.238 54.368 54.000 0.216 0.000 0.878 79 D CB 0.654 41.556 40.800 0.170 0.000 1.198 79 D HN 0.645 nan 8.370 nan 0.000 0.446 80 T N -2.540 111.973 114.554 -0.069 0.000 2.762 80 T HA 0.332 4.823 4.350 0.235 0.000 0.272 80 T C 0.870 175.519 174.700 -0.086 0.000 0.982 80 T CA -0.752 61.314 62.100 -0.056 0.000 1.013 80 T CB 1.071 69.895 68.868 -0.074 0.000 1.309 80 T HN 0.256 nan 8.240 nan 0.000 0.572 81 E N 0.212 120.368 120.200 -0.074 0.000 2.347 81 E HA -0.024 4.466 4.350 0.235 0.000 0.196 81 E C -0.014 176.522 176.600 -0.108 0.000 1.008 81 E CA 0.386 56.744 56.400 -0.070 0.000 0.852 81 E CB 0.117 29.787 29.700 -0.050 0.000 0.783 81 E HN 0.510 nan 8.360 nan 0.000 0.505 82 D N 0.770 121.066 120.400 -0.173 0.000 2.274 82 D HA 0.045 4.826 4.640 0.235 0.000 0.239 82 D C -1.681 174.449 176.300 -0.282 0.000 1.104 82 D CA -2.328 51.537 54.000 -0.224 0.000 0.840 82 D CB 1.521 42.136 40.800 -0.308 0.000 1.100 82 D HN -0.123 nan 8.370 nan 0.000 0.477 83 P HA -0.005 nan 4.420 nan 0.000 0.234 83 P C 0.536 177.723 177.300 -0.188 0.000 1.167 83 P CA 0.332 63.355 63.100 -0.129 0.000 0.763 83 P CB 0.391 32.111 31.700 0.033 0.000 0.835 84 A N -0.548 122.087 122.820 -0.308 0.000 2.348 84 A HA 0.161 4.622 4.320 0.235 0.000 0.224 84 A C 0.770 178.026 177.584 -0.547 0.000 1.227 84 A CA 0.082 51.880 52.037 -0.398 0.000 0.885 84 A CB -0.165 18.656 19.000 -0.298 0.000 0.933 84 A HN 0.122 nan 8.150 nan 0.000 0.506 85 K N -0.251 119.709 120.400 -0.735 0.000 2.244 85 K HA 0.662 5.123 4.320 0.235 0.000 0.260 85 K C -1.597 174.655 176.600 -0.579 0.000 0.951 85 K CA -0.258 55.713 56.287 -0.526 0.000 0.826 85 K CB 1.563 33.647 32.500 -0.694 0.000 1.108 85 K HN 0.186 nan 8.250 nan 0.000 0.433 86 F N 0.841 120.962 119.950 0.285 0.000 2.620 86 F HA 0.451 5.118 4.527 0.235 0.000 0.320 86 F C -0.007 176.014 175.800 0.367 0.000 1.069 86 F CA -1.159 57.028 58.000 0.313 0.000 0.953 86 F CB 1.427 40.642 39.000 0.358 0.000 1.322 86 F HN 0.030 nan 8.300 nan 0.000 0.479 87 K N 2.145 122.855 120.400 0.516 0.000 2.274 87 K HA 0.458 4.919 4.320 0.235 0.000 0.262 87 K C -1.091 175.716 176.600 0.346 0.000 0.961 87 K CA -0.413 56.098 56.287 0.374 0.000 0.833 87 K CB 2.151 34.800 32.500 0.250 0.000 1.102 87 K HN 0.720 nan 8.250 nan 0.000 0.436 88 M N 3.160 122.923 119.600 0.272 0.000 2.072 88 M HA 0.209 4.829 4.480 0.235 0.000 0.331 88 M C -0.659 175.683 176.300 0.071 0.000 1.004 88 M CA -0.562 54.750 55.300 0.020 0.000 0.952 88 M CB 0.869 33.490 32.600 0.036 0.000 1.511 88 M HN 0.405 nan 8.290 nan 0.000 0.422 89 K N 5.093 125.491 120.400 -0.005 0.000 2.234 89 K HA 0.368 4.829 4.320 0.235 0.000 0.282 89 K C -1.779 174.872 176.600 0.084 0.000 1.039 89 K CA -0.312 56.026 56.287 0.085 0.000 0.928 89 K CB 0.790 33.379 32.500 0.148 0.000 1.039 89 K HN 0.661 nan 8.250 nan 0.000 0.470 90 Y N 1.626 121.936 120.300 0.017 0.000 2.588 90 Y HA 0.738 5.428 4.550 0.234 0.000 0.343 90 Y C -1.563 174.389 175.900 0.086 0.000 1.065 90 Y CA -1.275 56.712 58.100 -0.189 0.000 1.038 90 Y CB 0.917 39.220 38.460 -0.261 0.000 1.297 90 Y HN 0.730 nan 8.280 nan 0.000 0.467 91 W N 0.761 122.039 121.300 -0.038 0.000 3.005 91 W HA 0.841 5.632 4.660 0.218 0.000 0.343 91 W C -1.294 175.218 176.519 -0.012 0.000 1.243 91 W CA -1.843 55.443 57.345 -0.099 0.000 1.186 91 W CB 0.959 30.327 29.460 -0.152 0.000 1.453 91 W HN 0.890 nan 8.180 nan 0.000 0.575 92 G N 0.549 109.409 108.800 0.100 0.000 2.389 92 G HA2 0.442 4.543 3.960 0.235 0.000 0.317 92 G HA3 0.442 4.543 3.960 0.235 0.000 0.317 92 G C 0.497 175.448 174.900 0.085 0.000 1.137 92 G CA -0.383 44.725 45.100 0.014 0.000 0.870 92 G HN 1.416 nan 8.290 nan 0.000 0.496 93 V N 0.105 120.033 119.914 0.024 0.000 2.343 93 V HA 0.122 4.383 4.120 0.235 0.000 0.247 93 V C 1.688 177.779 176.094 -0.004 0.000 1.051 93 V CA 1.483 63.818 62.300 0.058 0.000 1.036 93 V CB -1.181 30.657 31.823 0.025 0.000 0.654 93 V HN 0.958 nan 8.190 nan 0.000 0.451 94 A N 0.922 123.673 122.820 -0.114 0.000 2.491 94 A HA 0.423 4.883 4.320 0.235 0.000 0.261 94 A C 1.622 178.958 177.584 -0.412 0.000 1.101 94 A CA 0.577 52.434 52.037 -0.301 0.000 0.772 94 A CB 0.191 18.867 19.000 -0.540 0.000 1.043 94 A HN 0.594 nan 8.150 nan 0.000 0.501 95 S N 1.927 117.488 115.700 -0.232 0.000 2.402 95 S HA -0.235 4.376 4.470 0.235 0.000 0.233 95 S C 1.205 175.736 174.600 -0.115 0.000 1.030 95 S CA 2.213 60.349 58.200 -0.107 0.000 1.003 95 S CB -0.597 62.617 63.200 0.024 0.000 0.813 95 S HN 1.016 nan 8.310 nan 0.000 0.477 96 F N 0.933 120.921 119.950 0.064 0.000 2.797 96 F HA 0.453 5.003 4.527 0.039 0.000 0.302 96 F C 0.385 176.224 175.800 0.065 0.000 1.130 96 F CA -0.802 57.234 58.000 0.060 0.000 1.387 96 F CB -0.904 38.141 39.000 0.075 0.000 1.107 96 F HN -0.037 nan 8.300 nan 0.000 0.577 97 L N 1.499 122.538 121.223 -0.308 0.000 2.452 97 L HA 0.106 4.587 4.340 0.235 0.000 0.267 97 L C 0.881 177.699 176.870 -0.087 0.000 1.188 97 L CA -0.382 54.420 54.840 -0.063 0.000 0.821 97 L CB 0.292 42.309 42.059 -0.070 0.000 1.102 97 L HN 0.191 nan 8.230 nan 0.000 0.470 98 Q N 2.962 122.618 119.800 -0.241 0.000 2.398 98 Q HA -0.050 4.431 4.340 0.235 0.000 0.329 98 Q C -0.718 175.144 176.000 -0.230 0.000 1.079 98 Q CA 0.887 56.471 55.803 -0.365 0.000 1.041 98 Q CB 0.434 28.627 28.738 -0.909 0.000 1.084 98 Q HN 0.534 nan 8.270 nan 0.000 0.386 99 K N 2.135 122.376 120.400 -0.266 0.000 2.400 99 K HA 0.929 5.390 4.320 0.235 0.000 0.246 99 K C -0.457 175.689 176.600 -0.756 0.000 0.995 99 K CA -0.635 55.334 56.287 -0.531 0.000 0.840 99 K CB 2.084 34.442 32.500 -0.236 0.000 1.293 99 K HN 0.646 nan 8.250 nan 0.000 0.445 100 G N 0.067 108.153 108.800 -1.189 0.000 2.341 100 G HA2 0.222 4.322 3.960 0.235 0.000 0.299 100 G HA3 0.222 4.322 3.960 0.235 0.000 0.299 100 G C -1.996 172.628 174.900 -0.460 0.000 1.274 100 G CA -0.981 43.692 45.100 -0.711 0.000 0.853 100 G HN 0.714 nan 8.290 nan 0.000 0.493 101 N N 0.146 118.817 118.700 -0.048 0.000 2.549 101 N HA 0.485 5.366 4.740 0.235 0.000 0.290 101 N C -2.022 173.607 175.510 0.199 0.000 1.122 101 N CA -0.527 52.585 53.050 0.103 0.000 0.885 101 N CB 1.681 40.199 38.487 0.051 0.000 1.455 101 N HN 0.348 nan 8.380 nan 0.000 0.521 102 D N 1.176 121.751 120.400 0.292 0.000 2.433 102 D HA 0.240 5.021 4.640 0.235 0.000 0.236 102 D C -0.898 175.533 176.300 0.218 0.000 1.026 102 D CA -0.330 53.816 54.000 0.243 0.000 0.884 102 D CB 1.509 42.505 40.800 0.327 0.000 1.384 102 D HN 0.412 nan 8.370 nan 0.000 0.477 103 D N 0.292 120.762 120.400 0.117 0.000 2.443 103 D HA 0.092 4.873 4.640 0.235 0.000 0.239 103 D C -0.212 176.166 176.300 0.131 0.000 1.136 103 D CA 0.691 54.771 54.000 0.134 0.000 0.879 103 D CB 0.368 41.112 40.800 -0.093 0.000 1.195 103 D HN 0.331 nan 8.370 nan 0.000 0.443 104 H N 1.541 120.780 119.070 0.281 0.000 3.078 104 H HA 0.280 4.976 4.556 0.234 0.000 0.319 104 H C -1.399 174.260 175.328 0.552 0.000 0.995 104 H CA -0.801 55.458 56.048 0.351 0.000 1.417 104 H CB 0.372 30.450 29.762 0.526 0.000 1.598 104 H HN 0.213 nan 8.280 nan 0.000 0.515 105 W N 6.202 127.491 121.300 -0.019 0.000 2.475 105 W HA 0.327 5.129 4.660 0.236 0.000 0.317 105 W C -0.811 175.595 176.519 -0.188 0.000 1.046 105 W CA -1.300 56.031 57.345 -0.023 0.000 1.215 105 W CB 0.933 30.431 29.460 0.063 0.000 1.335 105 W HN 0.465 nan 8.180 nan 0.000 0.471 106 I N 5.053 125.548 120.570 -0.126 0.000 2.278 106 I HA -0.007 4.304 4.170 0.235 0.000 0.296 106 I C 1.030 177.021 176.117 -0.210 0.000 1.121 106 I CA -0.273 60.800 61.300 -0.378 0.000 1.267 106 I CB -0.185 37.202 38.000 -1.021 0.000 1.447 106 I HN 0.206 nan 8.210 nan 0.000 0.509 107 V N 4.557 124.432 119.914 -0.065 0.000 2.358 107 V HA -0.121 4.139 4.120 0.235 0.000 0.246 107 V C 0.744 176.814 176.094 -0.040 0.000 1.047 107 V CA 1.686 63.973 62.300 -0.022 0.000 1.035 107 V CB -0.378 31.447 31.823 0.005 0.000 0.658 107 V HN 0.773 nan 8.190 nan 0.000 0.452 108 D N -2.766 117.618 120.400 -0.028 0.000 2.648 108 D HA 0.518 5.299 4.640 0.235 0.000 0.244 108 D C -0.895 175.373 176.300 -0.054 0.000 1.244 108 D CA 0.007 54.013 54.000 0.009 0.000 0.772 108 D CB 2.302 43.191 40.800 0.149 0.000 1.379 108 D HN 0.068 nan 8.370 nan 0.000 0.428 109 T N -0.083 114.332 114.554 -0.232 0.000 2.827 109 T HA 0.384 4.874 4.350 0.235 0.000 0.328 109 T C -1.389 172.884 174.700 -0.713 0.000 1.598 109 T CA -0.460 61.265 62.100 -0.625 0.000 1.043 109 T CB 1.041 69.679 68.868 -0.383 0.000 1.447 109 T HN 0.405 nan 8.240 nan 0.000 0.491 110 D N 1.083 120.978 120.400 -0.841 0.000 2.440 110 D HA 0.157 4.938 4.640 0.235 0.000 0.216 110 D C 0.706 176.987 176.300 -0.033 0.000 1.150 110 D CA -0.119 53.694 54.000 -0.312 0.000 0.832 110 D CB -0.324 40.415 40.800 -0.102 0.000 0.992 110 D HN 0.666 nan 8.370 nan 0.000 0.502 111 Y N 0.564 120.936 120.300 0.119 0.000 3.299 111 Y HA -0.360 4.331 4.550 0.234 0.000 0.448 111 Y C 1.238 177.186 175.900 0.080 0.000 1.224 111 Y CA 1.591 59.832 58.100 0.234 0.000 2.431 111 Y CB -1.686 36.850 38.460 0.127 0.000 0.866 111 Y HN 0.387 nan 8.280 nan 0.000 0.499 112 D N -1.526 118.964 120.400 0.150 0.000 2.433 112 D HA 0.245 5.026 4.640 0.235 0.000 0.211 112 D C 1.108 177.410 176.300 0.003 0.000 1.114 112 D CA 1.258 55.262 54.000 0.008 0.000 0.837 112 D CB -0.017 40.801 40.800 0.029 0.000 0.984 112 D HN 0.451 nan 8.370 nan 0.000 0.505 113 T N -1.441 113.177 114.554 0.106 0.000 3.358 113 T HA 0.179 4.669 4.350 0.235 0.000 0.263 113 T C -0.326 174.617 174.700 0.405 0.000 0.998 113 T CA 0.242 62.461 62.100 0.198 0.000 1.130 113 T CB 0.380 69.398 68.868 0.250 0.000 1.165 113 T HN 0.294 nan 8.240 nan 0.000 0.426 114 Y N 0.660 121.181 120.300 0.368 0.000 2.576 114 Y HA 0.886 5.577 4.550 0.234 0.000 0.346 114 Y C -1.189 174.848 175.900 0.227 0.000 1.018 114 Y CA -2.084 56.233 58.100 0.361 0.000 1.050 114 Y CB 1.341 39.902 38.460 0.169 0.000 1.280 114 Y HN 0.220 nan 8.280 nan 0.000 0.474 115 A N 1.587 124.479 122.820 0.119 0.000 2.486 115 A HA 0.749 5.210 4.320 0.235 0.000 0.300 115 A C -2.063 175.617 177.584 0.160 0.000 1.048 115 A CA -0.816 51.166 52.037 -0.090 0.000 0.696 115 A CB 1.576 20.221 19.000 -0.592 0.000 1.278 115 A HN 0.784 nan 8.150 nan 0.000 0.405 116 V N 3.078 123.072 119.914 0.133 0.000 2.409 116 V HA 0.514 4.775 4.120 0.235 0.000 0.291 116 V C -0.080 176.057 176.094 0.071 0.000 1.020 116 V CA -0.592 61.773 62.300 0.110 0.000 0.848 116 V CB 1.369 33.247 31.823 0.091 0.000 0.990 116 V HN 0.949 nan 8.190 nan 0.000 0.430 117 Q N 3.871 123.742 119.800 0.119 0.000 2.204 117 Q HA 0.529 5.010 4.340 0.235 0.000 0.254 117 Q C -2.083 173.992 176.000 0.127 0.000 0.981 117 Q CA -0.638 55.207 55.803 0.069 0.000 0.897 117 Q CB 2.516 31.336 28.738 0.136 0.000 1.273 117 Q HN 0.744 nan 8.270 nan 0.000 0.464 118 Y N -0.057 120.157 120.300 -0.142 0.000 2.480 118 Y HA 0.416 5.109 4.550 0.238 0.000 0.329 118 Y C -1.691 173.948 175.900 -0.434 0.000 1.127 118 Y CA -0.391 57.575 58.100 -0.223 0.000 1.037 118 Y CB 1.986 40.383 38.460 -0.105 0.000 1.320 118 Y HN 0.611 nan 8.280 nan 0.000 0.446 119 S N 4.913 119.828 115.700 -1.308 0.000 2.571 119 S HA 0.518 5.128 4.470 0.235 0.000 0.284 119 S C -1.701 172.089 174.600 -1.350 0.000 1.128 119 S CA -0.531 56.925 58.200 -1.240 0.000 0.970 119 S CB 0.874 63.276 63.200 -1.330 0.000 1.039 119 S HN 0.868 nan 8.310 nan 0.000 0.485 120 c N 6.349 124.366 118.600 -0.971 0.000 2.264 120 c HA 0.567 5.278 4.570 0.235 0.000 0.324 120 c C 1.474 175.369 174.090 -0.326 0.000 1.267 120 c CA -0.492 55.501 56.329 -0.559 0.000 1.618 120 c CB -0.527 41.802 42.510 -0.301 0.000 2.278 120 c HN 1.140 nan 8.230 nan 0.000 0.499 121 R N 2.240 122.618 120.500 -0.203 0.000 2.173 121 R HA 0.226 4.707 4.340 0.235 0.000 0.208 121 R C -0.467 175.806 176.300 -0.045 0.000 1.035 121 R CA 0.544 56.599 56.100 -0.075 0.000 1.004 121 R CB 0.187 30.492 30.300 0.009 0.000 0.917 121 R HN 0.574 nan 8.270 nan 0.000 0.462 122 L N 0.582 121.772 121.223 -0.056 0.000 2.543 122 L HA 0.344 4.825 4.340 0.235 0.000 0.265 122 L C -1.510 175.341 176.870 -0.031 0.000 0.945 122 L CA -0.411 54.411 54.840 -0.029 0.000 0.869 122 L CB 1.837 43.887 42.059 -0.014 0.000 1.294 122 L HN -0.142 nan 8.230 nan 0.000 0.405 123 L N 4.266 125.476 121.223 -0.022 0.000 2.375 123 L HA 0.470 4.951 4.340 0.235 0.000 0.271 123 L C 0.342 177.205 176.870 -0.011 0.000 1.107 123 L CA -0.575 54.255 54.840 -0.017 0.000 0.806 123 L CB 0.848 42.898 42.059 -0.015 0.000 1.146 123 L HN 0.638 nan 8.230 nan 0.000 0.447 124 N N 1.665 120.359 118.700 -0.009 0.000 2.467 124 N HA 0.149 5.030 4.740 0.235 0.000 0.262 124 N C 0.961 176.466 175.510 -0.008 0.000 1.234 124 N CA -0.248 52.799 53.050 -0.006 0.000 0.952 124 N CB 1.340 39.825 38.487 -0.003 0.000 1.158 124 N HN 0.538 nan 8.380 nan 0.000 0.463 125 L N 0.378 121.598 121.223 -0.006 0.000 2.353 125 L HA -0.164 4.317 4.340 0.235 0.000 0.220 125 L C 1.346 178.211 176.870 -0.008 0.000 1.133 125 L CA 0.966 55.803 54.840 -0.006 0.000 0.798 125 L CB -0.306 41.751 42.059 -0.003 0.000 0.922 125 L HN 0.574 nan 8.230 nan 0.000 0.445 126 D N -0.782 119.612 120.400 -0.010 0.000 2.328 126 D HA 0.038 4.819 4.640 0.235 0.000 0.221 126 D C 1.454 177.739 176.300 -0.025 0.000 1.072 126 D CA 0.694 54.685 54.000 -0.014 0.000 0.850 126 D CB 0.293 41.088 40.800 -0.009 0.000 0.922 126 D HN 0.221 nan 8.370 nan 0.000 0.516 127 G N 0.364 109.146 108.800 -0.029 0.000 2.225 127 G HA2 -0.304 3.797 3.960 0.235 0.000 0.254 127 G HA3 -0.304 3.797 3.960 0.235 0.000 0.254 127 G C 0.591 175.447 174.900 -0.074 0.000 0.988 127 G CA 0.659 45.730 45.100 -0.048 0.000 0.625 127 G HN 0.804 nan 8.290 nan 0.000 0.527 128 T N -1.855 112.670 114.554 -0.048 0.000 2.860 128 T HA 0.461 4.952 4.350 0.235 0.000 0.299 128 T C 0.838 175.537 174.700 -0.002 0.000 1.045 128 T CA 0.063 62.146 62.100 -0.029 0.000 1.071 128 T CB 1.785 70.657 68.868 0.007 0.000 0.985 128 T HN 1.021 nan 8.240 nan 0.000 0.537 129 c N 1.914 120.542 118.600 0.047 0.000 2.435 129 c HA 0.687 5.398 4.570 0.235 0.000 0.375 129 c C 1.714 175.818 174.090 0.023 0.000 1.281 129 c CA 0.075 56.431 56.329 0.045 0.000 1.963 129 c CB -0.885 41.700 42.510 0.125 0.000 2.490 129 c HN 1.066 nan 8.230 nan 0.000 0.557 130 A N 3.033 125.852 122.820 -0.001 0.000 1.984 130 A HA 0.188 4.649 4.320 0.235 0.000 0.214 130 A C 0.447 178.023 177.584 -0.012 0.000 1.173 130 A CA 1.044 53.079 52.037 -0.004 0.000 0.673 130 A CB -0.052 18.944 19.000 -0.006 0.000 0.830 130 A HN 0.862 nan 8.150 nan 0.000 0.453 131 D N -0.478 119.906 120.400 -0.027 0.000 2.478 131 D HA 0.426 5.207 4.640 0.235 0.000 0.240 131 D C -0.800 175.454 176.300 -0.076 0.000 1.364 131 D CA 0.149 54.130 54.000 -0.032 0.000 0.987 131 D CB 1.151 41.942 40.800 -0.014 0.000 1.328 131 D HN 0.205 nan 8.370 nan 0.000 0.584 132 S N 1.948 117.590 115.700 -0.097 0.000 2.638 132 S HA 0.888 5.499 4.470 0.235 0.000 0.302 132 S C -0.761 173.756 174.600 -0.138 0.000 1.096 132 S CA -0.803 57.249 58.200 -0.246 0.000 0.953 132 S CB 1.486 64.529 63.200 -0.263 0.000 1.107 132 S HN 0.458 nan 8.310 nan 0.000 0.503 133 Y N -1.432 118.639 120.300 -0.381 0.000 2.609 133 Y HA 0.870 5.563 4.550 0.239 0.000 0.342 133 Y C -0.581 175.118 175.900 -0.334 0.000 1.058 133 Y CA -0.948 56.949 58.100 -0.337 0.000 1.055 133 Y CB 1.507 39.815 38.460 -0.252 0.000 1.292 133 Y HN 0.854 nan 8.280 nan 0.000 0.476 134 S N 1.624 117.247 115.700 -0.128 0.000 2.566 134 S HA 0.670 5.281 4.470 0.235 0.000 0.273 134 S C -2.100 172.429 174.600 -0.118 0.000 1.157 134 S CA -0.611 57.566 58.200 -0.039 0.000 0.938 134 S CB 0.455 63.708 63.200 0.088 0.000 1.087 134 S HN 0.573 nan 8.310 nan 0.000 0.474 135 F N 2.793 122.769 119.950 0.044 0.000 2.443 135 F HA 0.651 5.317 4.527 0.232 0.000 0.335 135 F C 0.090 175.728 175.800 -0.271 0.000 1.104 135 F CA -0.690 57.188 58.000 -0.203 0.000 1.013 135 F CB 2.019 40.671 39.000 -0.581 0.000 1.136 135 F HN 0.300 nan 8.300 nan 0.000 0.470 136 V N 4.203 124.058 119.914 -0.099 0.000 2.417 136 V HA 0.427 4.688 4.120 0.235 0.000 0.291 136 V C -0.690 175.322 176.094 -0.137 0.000 1.024 136 V CA -0.797 61.449 62.300 -0.091 0.000 0.861 136 V CB 1.271 33.045 31.823 -0.081 0.000 0.985 136 V HN 0.475 nan 8.190 nan 0.000 0.436 137 F N 2.122 122.203 119.950 0.220 0.000 2.538 137 F HA 0.722 5.389 4.527 0.232 0.000 0.325 137 F C 0.436 176.489 175.800 0.421 0.000 1.066 137 F CA -0.528 57.652 58.000 0.300 0.000 0.946 137 F CB 2.221 41.326 39.000 0.175 0.000 1.199 137 F HN 0.412 nan 8.300 nan 0.000 0.473 138 S N 1.023 117.160 115.700 0.729 0.000 2.526 138 S HA 0.455 5.066 4.470 0.235 0.000 0.293 138 S C 0.768 175.667 174.600 0.499 0.000 1.092 138 S CA -0.784 57.758 58.200 0.569 0.000 0.980 138 S CB 1.326 64.726 63.200 0.334 0.000 1.048 138 S HN 0.614 nan 8.310 nan 0.000 0.483 139 R N 1.562 122.175 120.500 0.188 0.000 2.189 139 R HA 0.092 4.573 4.340 0.235 0.000 0.223 139 R C -0.122 176.229 176.300 0.085 0.000 1.092 139 R CA 0.643 56.682 56.100 -0.102 0.000 0.989 139 R CB -0.606 29.511 30.300 -0.305 0.000 0.876 139 R HN 0.643 nan 8.270 nan 0.000 0.457 140 D N 0.405 120.835 120.400 0.049 0.000 2.344 140 D HA 0.157 4.938 4.640 0.235 0.000 0.239 140 D C -1.875 174.285 176.300 -0.233 0.000 1.064 140 D CA -2.574 51.361 54.000 -0.107 0.000 0.829 140 D CB 1.960 42.729 40.800 -0.050 0.000 1.129 140 D HN -0.149 nan 8.370 nan 0.000 0.506 141 P HA -0.015 nan 4.420 nan 0.000 0.230 141 P C 0.417 177.548 177.300 -0.281 0.000 1.158 141 P CA 0.449 63.121 63.100 -0.714 0.000 0.769 141 P CB 0.390 31.355 31.700 -1.226 0.000 0.807 142 N N -0.186 118.404 118.700 -0.185 0.000 2.398 142 N HA 0.139 5.020 4.740 0.235 0.000 0.188 142 N C 1.210 176.708 175.510 -0.020 0.000 1.122 142 N CA 1.050 54.055 53.050 -0.075 0.000 0.866 142 N CB 0.351 38.798 38.487 -0.066 0.000 0.970 142 N HN 0.202 nan 8.380 nan 0.000 0.462 143 G N 0.145 108.942 108.800 -0.004 0.000 2.381 143 G HA2 -0.073 4.028 3.960 0.235 0.000 0.672 143 G HA3 -0.073 4.028 3.960 0.235 0.000 0.672 143 G C -1.136 173.797 174.900 0.055 0.000 1.324 143 G CA -0.954 44.172 45.100 0.044 0.000 0.975 143 G HN 0.052 nan 8.290 nan 0.000 0.593 144 L N 1.769 123.034 121.223 0.071 0.000 2.436 144 L HA 0.427 4.908 4.340 0.235 0.000 0.265 144 L C -1.142 175.753 176.870 0.043 0.000 1.168 144 L CA -1.556 53.331 54.840 0.079 0.000 0.815 144 L CB 0.697 42.799 42.059 0.071 0.000 1.109 144 L HN 0.499 nan 8.230 nan 0.000 0.462 145 P HA 0.167 nan 4.420 nan 0.000 0.274 145 P C -2.343 174.960 177.300 0.005 0.000 1.237 145 P CA -1.496 61.619 63.100 0.025 0.000 0.793 145 P CB 0.182 31.904 31.700 0.037 0.000 0.977 146 P HA -0.182 nan 4.420 nan 0.000 0.216 146 P C 1.570 178.850 177.300 -0.033 0.000 1.153 146 P CA 1.487 64.576 63.100 -0.020 0.000 0.858 146 P CB 0.006 31.697 31.700 -0.014 0.000 0.789 147 E N -0.576 119.613 120.200 -0.019 0.000 2.085 147 E HA -0.227 4.263 4.350 0.235 0.000 0.194 147 E C 1.951 178.506 176.600 -0.076 0.000 0.994 147 E CA 1.349 57.733 56.400 -0.028 0.000 0.801 147 E CB -0.441 29.261 29.700 0.004 0.000 0.743 147 E HN 0.090 nan 8.360 nan 0.000 0.453 148 A N 0.644 123.421 122.820 -0.072 0.000 1.877 148 A HA -0.259 4.201 4.320 0.235 0.000 0.216 148 A C 2.090 179.512 177.584 -0.271 0.000 1.186 148 A CA 1.770 53.691 52.037 -0.193 0.000 0.620 148 A CB -0.692 18.322 19.000 0.022 0.000 0.822 148 A HN 0.273 nan 8.150 nan 0.000 0.443 149 Q N -0.036 119.682 119.800 -0.137 0.000 2.077 149 Q HA -0.224 4.257 4.340 0.235 0.000 0.206 149 Q C 1.973 177.877 176.000 -0.160 0.000 0.989 149 Q CA 2.466 58.191 55.803 -0.131 0.000 0.853 149 Q CB -0.225 28.469 28.738 -0.073 0.000 0.907 149 Q HN 0.694 nan 8.270 nan 0.000 0.418 150 K N -0.443 119.875 120.400 -0.137 0.000 2.057 150 K HA -0.072 4.389 4.320 0.235 0.000 0.206 150 K C 2.051 178.558 176.600 -0.156 0.000 1.050 150 K CA 1.362 57.576 56.287 -0.123 0.000 0.935 150 K CB -0.125 32.323 32.500 -0.085 0.000 0.715 150 K HN 0.253 nan 8.250 nan 0.000 0.439 151 I N 0.571 121.012 120.570 -0.215 0.000 2.226 151 I HA -0.291 4.020 4.170 0.235 0.000 0.245 151 I C 2.150 178.095 176.117 -0.286 0.000 1.100 151 I CA 1.046 62.194 61.300 -0.253 0.000 1.374 151 I CB -0.257 37.523 38.000 -0.368 0.000 1.057 151 I HN -0.053 nan 8.210 nan 0.000 0.413 152 V N 0.874 120.566 119.914 -0.370 0.000 2.255 152 V HA -0.319 3.942 4.120 0.235 0.000 0.247 152 V C 2.653 178.611 176.094 -0.226 0.000 1.051 152 V CA 2.146 64.269 62.300 -0.295 0.000 1.018 152 V CB -0.741 30.914 31.823 -0.280 0.000 0.641 152 V HN 0.400 nan 8.190 nan 0.000 0.445 153 R N 0.361 120.740 120.500 -0.201 0.000 2.096 153 R HA -0.181 4.300 4.340 0.235 0.000 0.240 153 R C 2.278 178.499 176.300 -0.132 0.000 1.139 153 R CA 1.805 57.805 56.100 -0.167 0.000 0.952 153 R CB -0.749 29.472 30.300 -0.131 0.000 0.854 153 R HN 0.543 nan 8.270 nan 0.000 0.436 154 Q N -0.028 119.701 119.800 -0.119 0.000 2.096 154 Q HA -0.143 4.337 4.340 0.235 0.000 0.204 154 Q C 2.002 177.940 176.000 -0.103 0.000 0.982 154 Q CA 1.389 57.135 55.803 -0.095 0.000 0.850 154 Q CB -0.222 28.467 28.738 -0.082 0.000 0.901 154 Q HN 0.273 nan 8.270 nan 0.000 0.422 155 R N 0.986 121.415 120.500 -0.118 0.000 2.075 155 R HA -0.080 4.401 4.340 0.235 0.000 0.232 155 R C 2.197 178.413 176.300 -0.140 0.000 1.126 155 R CA 1.117 57.145 56.100 -0.120 0.000 0.963 155 R CB -0.642 29.603 30.300 -0.091 0.000 0.858 155 R HN 0.480 nan 8.270 nan 0.000 0.435 156 Q N 0.632 120.352 119.800 -0.133 0.000 2.112 156 Q HA -0.184 4.297 4.340 0.235 0.000 0.206 156 Q C 1.988 177.961 176.000 -0.045 0.000 0.987 156 Q CA 1.681 57.441 55.803 -0.071 0.000 0.858 156 Q CB -0.112 28.509 28.738 -0.195 0.000 0.905 156 Q HN 0.513 nan 8.270 nan 0.000 0.420 157 E N 0.863 121.020 120.200 -0.072 0.000 2.051 157 E HA -0.206 4.284 4.350 0.235 0.000 0.192 157 E C 1.886 178.431 176.600 -0.092 0.000 0.991 157 E CA 1.096 57.461 56.400 -0.058 0.000 0.799 157 E CB -0.058 29.613 29.700 -0.048 0.000 0.748 157 E HN 0.384 nan 8.360 nan 0.000 0.449 158 E N 0.617 120.738 120.200 -0.132 0.000 2.171 158 E HA -0.181 4.310 4.350 0.235 0.000 0.197 158 E C 1.877 178.227 176.600 -0.417 0.000 0.997 158 E CA 0.776 57.069 56.400 -0.178 0.000 0.810 158 E CB -0.077 29.526 29.700 -0.161 0.000 0.738 158 E HN 0.257 nan 8.360 nan 0.000 0.467 159 L N -0.440 120.456 121.223 -0.546 0.000 2.554 159 L HA 0.026 4.507 4.340 0.235 0.000 0.226 159 L C 0.454 177.091 176.870 -0.387 0.000 1.137 159 L CA -0.265 54.005 54.840 -0.950 0.000 0.863 159 L CB -0.071 41.540 42.059 -0.747 0.000 0.985 159 L HN 0.235 nan 8.230 nan 0.000 0.451 160 c N 0.033 118.554 118.600 -0.132 0.000 4.454 160 c HA -0.156 4.555 4.570 0.235 0.000 0.298 160 c C 1.217 175.322 174.090 0.025 0.000 1.384 160 c CA 0.193 56.526 56.329 0.008 0.000 2.002 160 c CB -2.842 39.734 42.510 0.110 0.000 1.249 160 c HN 0.560 nan 8.230 nan 0.000 0.783 161 L N -1.576 119.666 121.223 0.032 0.000 3.217 161 L HA 0.243 4.724 4.340 0.235 0.000 0.288 161 L C 2.119 179.115 176.870 0.209 0.000 1.202 161 L CA 0.710 55.591 54.840 0.068 0.000 1.027 161 L CB -0.278 41.804 42.059 0.038 0.000 1.427 161 L HN 0.360 nan 8.230 nan 0.000 0.600 162 A N 0.742 123.655 122.820 0.155 0.000 2.070 162 A HA -0.122 4.338 4.320 0.235 0.000 0.220 162 A C 2.182 179.846 177.584 0.134 0.000 1.159 162 A CA 1.245 53.363 52.037 0.135 0.000 0.656 162 A CB -0.283 18.733 19.000 0.026 0.000 0.800 162 A HN 0.391 nan 8.150 nan 0.000 0.453 163 R N -0.795 119.763 120.500 0.095 0.000 2.299 163 R HA 0.063 4.544 4.340 0.235 0.000 0.197 163 R C 0.847 177.186 176.300 0.065 0.000 0.971 163 R CA 0.725 56.862 56.100 0.063 0.000 1.030 163 R CB 0.050 30.368 30.300 0.030 0.000 0.932 163 R HN 0.619 nan 8.270 nan 0.000 0.477 164 Q N -0.627 119.220 119.800 0.079 0.000 2.159 164 Q HA 0.166 4.647 4.340 0.235 0.000 0.217 164 Q C -0.868 175.067 176.000 -0.108 0.000 0.818 164 Q CA -0.158 55.623 55.803 -0.036 0.000 1.008 164 Q CB 0.817 29.491 28.738 -0.107 0.000 1.148 164 Q HN 0.256 nan 8.270 nan 0.000 0.491 165 Y N 1.346 121.612 120.300 -0.057 0.000 2.320 165 Y HA 0.333 5.024 4.550 0.236 0.000 0.324 165 Y C 0.556 176.415 175.900 -0.068 0.000 1.190 165 Y CA -0.861 57.194 58.100 -0.075 0.000 1.215 165 Y CB 0.872 39.287 38.460 -0.075 0.000 1.221 165 Y HN -0.002 nan 8.280 nan 0.000 0.486 166 R N 2.219 122.766 120.500 0.077 0.000 2.778 166 R HA 0.669 5.150 4.340 0.235 0.000 0.277 166 R C -1.641 174.681 176.300 0.037 0.000 0.977 166 R CA -0.897 55.222 56.100 0.032 0.000 0.950 166 R CB 1.085 31.374 30.300 -0.018 0.000 1.165 166 R HN 0.625 nan 8.270 nan 0.000 0.474 167 L N 2.230 123.466 121.223 0.023 0.000 2.426 167 L HA 0.238 4.718 4.340 0.235 0.000 0.271 167 L C 0.040 176.915 176.870 0.008 0.000 1.169 167 L CA -0.634 54.221 54.840 0.025 0.000 0.836 167 L CB 0.492 42.566 42.059 0.024 0.000 1.112 167 L HN 0.468 nan 8.230 nan 0.000 0.465 168 I N 3.637 124.223 120.570 0.026 0.000 2.321 168 I HA 0.190 4.500 4.170 0.235 0.000 0.291 168 I C 0.272 176.351 176.117 -0.063 0.000 0.998 168 I CA -0.520 60.767 61.300 -0.021 0.000 1.227 168 I CB 1.470 39.494 38.000 0.040 0.000 1.368 168 I HN 0.277 nan 8.210 nan 0.000 0.466 169 V N 5.343 125.179 119.914 -0.130 0.000 2.686 169 V HA 0.398 4.659 4.120 0.235 0.000 0.295 169 V C -0.188 175.707 176.094 -0.331 0.000 1.055 169 V CA -0.102 62.128 62.300 -0.117 0.000 1.050 169 V CB 0.903 32.690 31.823 -0.059 0.000 0.984 169 V HN 0.643 nan 8.190 nan 0.000 0.482 170 H N 5.651 124.768 119.070 0.078 0.000 2.887 170 H HA 0.400 5.097 4.556 0.235 0.000 0.300 170 H C -0.433 174.938 175.328 0.072 0.000 1.038 170 H CA -0.216 55.889 56.048 0.094 0.000 1.352 170 H CB 1.345 31.168 29.762 0.100 0.000 1.473 170 H HN 1.002 nan 8.280 nan 0.000 0.503 171 N N 0.918 119.706 118.700 0.148 0.000 2.305 171 N HA 0.083 4.964 4.740 0.235 0.000 0.248 171 N C 1.155 176.746 175.510 0.134 0.000 1.290 171 N CA 0.047 53.169 53.050 0.120 0.000 0.873 171 N CB 0.625 39.167 38.487 0.092 0.000 1.261 171 N HN 0.682 nan 8.380 nan 0.000 0.504 172 G N 0.445 109.337 108.800 0.152 0.000 2.187 172 G HA2 -0.444 3.657 3.960 0.235 0.000 0.261 172 G HA3 -0.444 3.657 3.960 0.235 0.000 0.261 172 G C 0.504 175.488 174.900 0.141 0.000 1.000 172 G CA 0.703 45.882 45.100 0.132 0.000 0.718 172 G HN 0.518 nan 8.290 nan 0.000 0.519 173 Y N -0.181 120.145 120.300 0.044 0.000 2.315 173 Y HA 0.065 4.754 4.550 0.232 0.000 0.288 173 Y C 2.022 177.941 175.900 0.032 0.000 1.154 173 Y CA 1.641 59.760 58.100 0.031 0.000 1.229 173 Y CB 0.079 38.549 38.460 0.016 0.000 0.980 173 Y HN 0.450 nan 8.280 nan 0.000 0.540 174 c N 0.000 118.714 118.600 0.190 0.000 2.653 174 c HA 0.000 4.711 4.570 0.235 0.000 0.325 174 c CA 0.000 56.401 56.329 0.120 0.000 1.963 174 c CB 0.000 42.606 42.510 0.160 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568