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 3cmo_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSSSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVELLIYY DATA SEQUENCE TSRLQSGVPS RFSGSGSGSD YSLTISNLVP EDIATYYcQQ YSKLXFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.011 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 2 I N 1.061 121.632 120.570 0.000 0.000 2.821 2 I HA -0.048 4.122 4.170 0.000 0.000 0.294 2 I C 0.243 176.364 176.117 0.007 0.000 1.210 2 I CA 0.416 61.714 61.300 -0.003 0.000 1.430 2 I CB 0.207 38.193 38.000 -0.025 0.000 1.356 2 I HN -0.014 nan 8.210 nan 0.000 0.563 3 V N 7.785 127.707 119.914 0.014 0.000 2.435 3 V HA 0.375 4.495 4.120 0.000 0.000 0.290 3 V C 0.304 176.414 176.094 0.027 0.000 1.030 3 V CA -0.735 61.582 62.300 0.027 0.000 0.881 3 V CB 1.582 33.424 31.823 0.032 0.000 0.983 3 V HN 0.556 nan 8.190 nan 0.000 0.445 4 M N 3.674 123.295 119.600 0.036 0.000 2.300 4 M HA 0.491 4.971 4.480 0.000 0.000 0.348 4 M C -0.089 176.248 176.300 0.063 0.000 1.151 4 M CA -0.099 55.222 55.300 0.034 0.000 1.046 4 M CB 1.281 33.891 32.600 0.016 0.000 1.647 4 M HN 0.740 nan 8.290 nan 0.000 0.451 5 T N 2.933 117.526 114.554 0.066 0.000 3.031 5 T HA 0.460 4.810 4.350 0.000 0.000 0.305 5 T C -1.122 173.634 174.700 0.093 0.000 0.985 5 T CA -0.597 61.550 62.100 0.078 0.000 1.008 5 T CB 0.761 69.668 68.868 0.064 0.000 1.005 5 T HN 0.688 nan 8.240 nan 0.000 0.444 6 Q N 3.626 123.490 119.800 0.107 0.000 2.509 6 Q HA 0.260 4.600 4.340 0.000 0.000 0.230 6 Q C 1.568 177.627 176.000 0.098 0.000 1.089 6 Q CA -0.586 55.295 55.803 0.129 0.000 0.901 6 Q CB 1.157 29.991 28.738 0.159 0.000 1.208 6 Q HN 0.950 nan 8.270 nan 0.000 0.529 7 S N 0.392 116.143 115.700 0.085 0.000 2.400 7 S HA -0.180 4.290 4.470 0.000 0.000 0.234 7 S C 0.968 175.601 174.600 0.055 0.000 1.049 7 S CA 0.902 59.139 58.200 0.061 0.000 1.039 7 S CB -0.193 63.038 63.200 0.052 0.000 0.856 7 S HN 0.421 nan 8.310 nan 0.000 0.465 8 S N 2.044 117.785 115.700 0.068 0.000 2.465 8 S HA 0.284 4.754 4.470 0.000 0.000 0.307 8 S C 0.954 175.587 174.600 0.054 0.000 1.187 8 S CA -0.031 58.205 58.200 0.059 0.000 1.141 8 S CB 0.895 64.138 63.200 0.072 0.000 1.108 8 S HN 0.508 nan 8.310 nan 0.000 0.525 9 S N 2.578 118.300 115.700 0.036 0.000 2.387 9 S HA 0.139 4.610 4.470 0.000 0.000 0.221 9 S C 0.826 175.441 174.600 0.024 0.000 1.041 9 S CA 0.289 58.505 58.200 0.026 0.000 0.959 9 S CB 0.165 63.372 63.200 0.013 0.000 0.843 9 S HN 0.601 nan 8.310 nan 0.000 0.488 10 S N 0.329 116.042 115.700 0.022 0.000 2.619 10 S HA 0.621 5.091 4.470 0.000 0.000 0.280 10 S C -1.449 173.173 174.600 0.037 0.000 1.150 10 S CA -0.730 57.488 58.200 0.030 0.000 0.978 10 S CB 0.936 64.140 63.200 0.006 0.000 1.041 10 S HN 0.384 nan 8.310 nan 0.000 0.485 11 L N 4.039 125.298 121.223 0.060 0.000 2.341 11 L HA 0.653 4.993 4.340 0.000 0.000 0.278 11 L C -0.279 176.637 176.870 0.076 0.000 1.005 11 L CA -0.514 54.361 54.840 0.058 0.000 0.818 11 L CB 2.113 44.206 42.059 0.057 0.000 1.259 11 L HN 0.804 nan 8.230 nan 0.000 0.418 12 S N 2.815 118.556 115.700 0.070 0.000 2.478 12 S HA 0.914 5.384 4.470 0.000 0.000 0.312 12 S C -0.566 174.081 174.600 0.079 0.000 1.094 12 S CA -0.546 57.714 58.200 0.100 0.000 1.081 12 S CB 2.167 65.440 63.200 0.122 0.000 1.007 12 S HN 0.745 nan 8.310 nan 0.000 0.475 13 A N 2.573 125.440 122.820 0.078 0.000 2.552 13 A HA 0.935 5.255 4.320 0.000 0.000 0.288 13 A C -0.492 177.117 177.584 0.043 0.000 1.193 13 A CA -0.953 51.112 52.037 0.047 0.000 0.713 13 A CB 1.135 20.149 19.000 0.022 0.000 1.305 13 A HN 0.917 nan 8.150 nan 0.000 0.424 14 S N -0.299 115.413 115.700 0.019 0.000 2.578 14 S HA 0.615 5.085 4.470 0.000 0.000 0.301 14 S C -0.632 173.965 174.600 -0.005 0.000 1.091 14 S CA -0.658 57.547 58.200 0.007 0.000 1.032 14 S CB 1.093 64.294 63.200 0.002 0.000 1.064 14 S HN 0.546 nan 8.310 nan 0.000 0.508 15 L N 2.400 123.618 121.223 -0.010 0.000 2.540 15 L HA 0.346 4.686 4.340 0.000 0.000 0.276 15 L C 1.532 178.388 176.870 -0.023 0.000 1.212 15 L CA 1.796 56.627 54.840 -0.016 0.000 0.893 15 L CB -0.711 41.339 42.059 -0.016 0.000 1.138 15 L HN 1.138 nan 8.230 nan 0.000 0.491 16 G N 1.910 110.690 108.800 -0.034 0.000 2.213 16 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 16 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 16 G C 0.372 175.244 174.900 -0.046 0.000 0.991 16 G CA 0.059 45.136 45.100 -0.040 0.000 0.629 16 G HN 0.557 nan 8.290 nan 0.000 0.517 17 D N -0.083 120.291 120.400 -0.043 0.000 2.371 17 D HA 0.489 5.129 4.640 0.000 0.000 0.242 17 D C 0.820 177.077 176.300 -0.071 0.000 1.218 17 D CA -0.120 53.852 54.000 -0.047 0.000 0.945 17 D CB 0.474 41.254 40.800 -0.033 0.000 1.137 17 D HN 0.353 nan 8.370 nan 0.000 0.464 18 R N 0.848 121.304 120.500 -0.072 0.000 2.288 18 R HA 0.437 4.777 4.340 0.000 0.000 0.326 18 R C -1.431 174.811 176.300 -0.097 0.000 0.959 18 R CA -0.560 55.483 56.100 -0.096 0.000 0.834 18 R CB 0.415 30.665 30.300 -0.083 0.000 1.157 18 R HN 0.116 nan 8.270 nan 0.000 0.470 19 V N 2.951 122.788 119.914 -0.128 0.000 2.547 19 V HA 0.437 4.557 4.120 0.000 0.000 0.299 19 V C 0.104 176.098 176.094 -0.166 0.000 1.040 19 V CA -0.650 61.574 62.300 -0.126 0.000 0.913 19 V CB 1.776 33.527 31.823 -0.121 0.000 0.992 19 V HN 0.746 nan 8.190 nan 0.000 0.449 20 T N 5.408 119.880 114.554 -0.137 0.000 2.841 20 T HA 0.688 5.038 4.350 0.000 0.000 0.285 20 T C -0.927 173.694 174.700 -0.132 0.000 0.991 20 T CA -0.308 61.700 62.100 -0.154 0.000 0.966 20 T CB 0.554 69.359 68.868 -0.105 0.000 0.962 20 T HN 0.447 nan 8.240 nan 0.000 0.438 21 I N 3.828 124.282 120.570 -0.193 0.000 2.378 21 I HA 0.392 4.562 4.170 0.000 0.000 0.291 21 I C 0.546 176.686 176.117 0.039 0.000 0.992 21 I CA -0.682 60.560 61.300 -0.096 0.000 1.154 21 I CB 2.081 39.979 38.000 -0.169 0.000 1.315 21 I HN 0.518 nan 8.210 nan 0.000 0.448 22 S N 4.215 120.002 115.700 0.145 0.000 2.646 22 S HA 0.514 4.984 4.470 0.000 0.000 0.276 22 S C -0.782 174.030 174.600 0.354 0.000 1.222 22 S CA -0.492 57.845 58.200 0.228 0.000 1.014 22 S CB 1.611 64.890 63.200 0.131 0.000 0.991 22 S HN 0.754 nan 8.310 nan 0.000 0.533 23 c N 2.688 121.494 118.600 0.344 0.000 2.811 23 c HA 0.738 5.308 4.570 0.000 0.000 0.352 23 c C -1.404 172.806 174.090 0.200 0.000 1.098 23 c CA -0.636 55.841 56.329 0.247 0.000 1.295 23 c CB 0.564 43.162 42.510 0.148 0.000 1.758 23 c HN 1.009 nan 8.230 nan 0.000 0.488 24 R N 3.333 123.912 120.500 0.132 0.000 2.575 24 R HA 0.760 5.100 4.340 0.000 0.000 0.293 24 R C -0.390 175.961 176.300 0.085 0.000 0.983 24 R CA -0.023 56.150 56.100 0.120 0.000 0.887 24 R CB 2.007 32.359 30.300 0.086 0.000 1.184 24 R HN 0.966 nan 8.270 nan 0.000 0.445 25 A N 1.120 123.998 122.820 0.096 0.000 2.282 25 A HA 0.377 4.697 4.320 0.000 0.000 0.319 25 A C 0.508 178.117 177.584 0.043 0.000 1.121 25 A CA -0.511 51.557 52.037 0.051 0.000 0.836 25 A CB 1.210 20.237 19.000 0.045 0.000 1.146 25 A HN 0.742 nan 8.150 nan 0.000 0.494 26 S N -0.367 115.348 115.700 0.025 0.000 2.515 26 S HA 0.017 4.487 4.470 0.000 0.000 0.231 26 S C 0.570 175.180 174.600 0.018 0.000 0.987 26 S CA 1.304 59.517 58.200 0.021 0.000 0.936 26 S CB -0.371 62.838 63.200 0.016 0.000 0.766 26 S HN 0.770 nan 8.310 nan 0.000 0.528 27 Q N -0.499 119.313 119.800 0.019 0.000 2.687 27 Q HA 0.352 4.692 4.340 0.000 0.000 0.295 27 Q C -1.951 174.064 176.000 0.025 0.000 0.920 27 Q CA -1.029 54.783 55.803 0.016 0.000 0.766 27 Q CB 0.426 29.168 28.738 0.007 0.000 1.467 27 Q HN -0.103 nan 8.270 nan 0.000 0.415 28 D N 1.646 122.057 120.400 0.019 0.000 2.520 28 D HA 0.026 4.666 4.640 0.000 0.000 0.243 28 D C 0.533 176.841 176.300 0.013 0.000 1.160 28 D CA 0.213 54.227 54.000 0.023 0.000 0.877 28 D CB 0.537 41.336 40.800 -0.002 0.000 1.150 28 D HN 0.593 nan 8.370 nan 0.000 0.494 29 I N -0.213 120.371 120.570 0.024 0.000 3.914 29 I HA 0.152 4.322 4.170 0.000 0.000 0.333 29 I C 0.168 176.193 176.117 -0.152 0.000 1.449 29 I CA -0.630 60.640 61.300 -0.050 0.000 1.135 29 I CB -0.352 37.570 38.000 -0.130 0.000 1.073 29 I HN 0.127 nan 8.210 nan 0.000 0.401 30 S N 2.983 118.589 115.700 -0.157 0.000 3.559 30 S HA -0.252 4.219 4.470 0.000 0.000 0.369 30 S C 0.715 174.944 174.600 -0.618 0.000 0.987 30 S CA 0.953 58.936 58.200 -0.362 0.000 1.187 30 S CB -1.893 61.036 63.200 -0.452 0.000 0.914 30 S HN 0.881 nan 8.310 nan 0.000 0.480 31 N N -1.970 116.583 118.700 -0.246 0.000 2.857 31 N HA -0.226 4.514 4.740 0.000 0.000 0.242 31 N C -0.371 174.938 175.510 -0.335 0.000 0.983 31 N CA 1.660 54.579 53.050 -0.219 0.000 0.934 31 N CB -1.299 36.987 38.487 -0.335 0.000 1.115 31 N HN 0.819 nan 8.380 nan 0.000 0.593 32 Y N 0.875 120.969 120.300 -0.344 0.000 2.570 32 Y HA 0.410 4.960 4.550 0.000 0.000 0.336 32 Y C 0.725 176.077 175.900 -0.913 0.000 1.284 32 Y CA -0.428 57.136 58.100 -0.892 0.000 1.761 32 Y CB 0.203 37.914 38.460 -1.249 0.000 1.724 32 Y HN 0.108 nan 8.280 nan 0.000 0.455 33 L N 3.083 124.109 121.223 -0.328 0.000 2.516 33 L HA 0.458 4.798 4.340 0.000 0.000 0.267 33 L C -1.458 175.388 176.870 -0.040 0.000 0.957 33 L CA -0.368 54.279 54.840 -0.322 0.000 0.860 33 L CB 1.480 43.050 42.059 -0.816 0.000 1.265 33 L HN 0.410 nan 8.230 nan 0.000 0.403 34 N N 3.041 121.756 118.700 0.025 0.000 2.459 34 N HA 0.610 5.350 4.740 0.000 0.000 0.288 34 N C -1.850 173.532 175.510 -0.214 0.000 1.186 34 N CA -0.491 52.577 53.050 0.030 0.000 0.917 34 N CB 1.196 39.746 38.487 0.105 0.000 1.219 34 N HN 0.416 nan 8.380 nan 0.000 0.525 35 W N 0.789 121.987 121.300 -0.170 0.000 2.739 35 W HA 0.436 5.096 4.660 0.000 0.000 0.331 35 W C -1.196 175.147 176.519 -0.293 0.000 1.049 35 W CA -0.459 56.850 57.345 -0.061 0.000 1.234 35 W CB 0.913 30.394 29.460 0.036 0.000 1.404 35 W HN 0.381 nan 8.180 nan 0.000 0.477 36 Y N 1.244 121.860 120.300 0.526 0.000 2.524 36 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 36 Y C -0.072 176.056 175.900 0.380 0.000 1.012 36 Y CA -1.343 56.989 58.100 0.387 0.000 1.068 36 Y CB 2.153 40.823 38.460 0.350 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.496 122.495 119.800 0.331 0.000 2.333 37 Q HA 0.373 4.713 4.340 0.000 0.000 0.267 37 Q C -1.569 174.471 176.000 0.068 0.000 1.012 37 Q CA -0.892 54.954 55.803 0.070 0.000 0.824 37 Q CB 1.900 30.595 28.738 -0.072 0.000 1.290 37 Q HN 0.804 nan 8.270 nan 0.000 0.449 38 Q N 4.011 123.821 119.800 0.016 0.000 2.339 38 Q HA 0.304 4.644 4.340 0.000 0.000 0.268 38 Q C -1.017 174.971 176.000 -0.020 0.000 1.027 38 Q CA -0.769 55.065 55.803 0.051 0.000 0.759 38 Q CB 1.137 29.974 28.738 0.165 0.000 1.244 38 Q HN 0.469 nan 8.270 nan 0.000 0.464 39 K N 3.643 124.033 120.400 -0.016 0.000 2.180 39 K HA 0.141 4.461 4.320 0.000 0.000 0.251 39 K C -1.906 174.696 176.600 0.003 0.000 1.014 39 K CA -1.638 54.639 56.287 -0.016 0.000 0.913 39 K CB 0.396 32.895 32.500 -0.002 0.000 1.008 39 K HN 0.453 nan 8.250 nan 0.000 0.490 40 P HA -0.191 nan 4.420 nan 0.000 0.218 40 P C 0.473 177.783 177.300 0.017 0.000 1.146 40 P CA 1.387 64.498 63.100 0.018 0.000 0.813 40 P CB 0.113 31.824 31.700 0.019 0.000 0.778 41 D N -2.029 118.378 120.400 0.011 0.000 2.363 41 D HA 0.019 4.659 4.640 0.000 0.000 0.220 41 D C 1.512 177.814 176.300 0.004 0.000 0.994 41 D CA 1.016 55.020 54.000 0.007 0.000 0.890 41 D CB -0.875 39.928 40.800 0.005 0.000 0.906 41 D HN 0.242 nan 8.370 nan 0.000 0.530 42 G N -0.893 107.910 108.800 0.005 0.000 2.213 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 42 G C 0.466 175.359 174.900 -0.012 0.000 0.992 42 G CA 0.157 45.255 45.100 -0.004 0.000 0.632 42 G HN 0.460 nan 8.290 nan 0.000 0.511 43 T N 1.309 115.861 114.554 -0.004 0.000 2.928 43 T HA 0.440 4.790 4.350 0.000 0.000 0.305 43 T C 0.408 175.113 174.700 0.008 0.000 1.035 43 T CA 0.503 62.602 62.100 -0.001 0.000 1.145 43 T CB 1.987 70.858 68.868 0.005 0.000 0.963 43 T HN 0.540 nan 8.240 nan 0.000 0.545 44 V N 3.491 123.412 119.914 0.011 0.000 2.513 44 V HA 0.562 4.682 4.120 0.000 0.000 0.299 44 V C 0.051 176.200 176.094 0.092 0.000 1.035 44 V CA -0.692 61.634 62.300 0.044 0.000 0.889 44 V CB 1.865 33.679 31.823 -0.015 0.000 0.988 44 V HN 0.889 nan 8.190 nan 0.000 0.440 45 E N 2.553 122.849 120.200 0.160 0.000 2.340 45 E HA 0.554 4.904 4.350 0.000 0.000 0.273 45 E C -1.749 175.000 176.600 0.249 0.000 0.891 45 E CA -0.940 55.553 56.400 0.156 0.000 0.757 45 E CB 2.397 32.133 29.700 0.061 0.000 1.231 45 E HN 0.582 nan 8.360 nan 0.000 0.439 46 L N 5.326 126.662 121.223 0.187 0.000 2.281 46 L HA 0.296 4.636 4.340 0.000 0.000 0.285 46 L C -0.556 176.297 176.870 -0.028 0.000 1.074 46 L CA 0.310 55.170 54.840 0.034 0.000 0.817 46 L CB 0.551 42.653 42.059 0.071 0.000 1.168 46 L HN 0.801 nan 8.230 nan 0.000 0.434 47 L N 4.441 125.618 121.223 -0.077 0.000 2.379 47 L HA 0.328 4.668 4.340 0.000 0.000 0.190 47 L C -0.052 176.845 176.870 0.044 0.000 1.111 47 L CA 0.146 54.946 54.840 -0.067 0.000 0.820 47 L CB 0.054 42.036 42.059 -0.128 0.000 1.046 47 L HN 0.462 nan 8.230 nan 0.000 0.485 48 I N -1.229 119.405 120.570 0.108 0.000 2.740 48 I HA 0.305 4.476 4.170 0.000 0.000 0.303 48 I C -0.924 175.333 176.117 0.233 0.000 1.044 48 I CA -0.700 60.697 61.300 0.162 0.000 1.064 48 I CB 1.964 40.081 38.000 0.196 0.000 1.249 48 I HN 0.018 nan 8.210 nan 0.000 0.433 49 Y N 2.809 123.196 120.300 0.145 0.000 2.581 49 Y HA 0.567 5.117 4.550 0.000 0.000 0.345 49 Y C -0.465 175.631 175.900 0.326 0.000 1.036 49 Y CA -1.807 56.406 58.100 0.188 0.000 1.042 49 Y CB 0.502 39.037 38.460 0.125 0.000 1.289 49 Y HN 0.542 nan 8.280 nan 0.000 0.471 50 Y N 2.329 122.859 120.300 0.384 0.000 3.078 50 Y HA -0.326 4.224 4.550 0.000 0.000 0.202 50 Y C 0.927 176.903 175.900 0.126 0.000 1.322 50 Y CA 1.287 59.568 58.100 0.302 0.000 1.118 50 Y CB -1.835 36.800 38.460 0.293 0.000 1.343 50 Y HN 1.131 nan 8.280 nan 0.000 0.499 51 T N -2.096 112.524 114.554 0.110 0.000 12.724 51 T HA -0.347 4.003 4.350 0.000 0.000 0.418 51 T C 0.956 175.725 174.700 0.114 0.000 1.446 51 T CA 3.343 65.497 62.100 0.090 0.000 2.382 51 T CB -1.616 67.261 68.868 0.016 0.000 2.829 51 T HN 1.290 nan 8.240 nan 0.000 0.744 52 S N 0.992 116.677 115.700 -0.024 0.000 2.666 52 S HA 0.396 4.866 4.470 0.000 0.000 0.239 52 S C 0.194 174.731 174.600 -0.104 0.000 1.031 52 S CA -0.593 57.584 58.200 -0.038 0.000 1.015 52 S CB 0.485 63.649 63.200 -0.060 0.000 0.981 52 S HN 0.559 nan 8.310 nan 0.000 0.547 53 R N 1.429 121.790 120.500 -0.231 0.000 2.234 53 R HA 0.404 4.744 4.340 0.000 0.000 0.324 53 R C -1.011 175.049 176.300 -0.399 0.000 1.054 53 R CA -0.667 55.166 56.100 -0.445 0.000 0.912 53 R CB 0.861 30.575 30.300 -0.977 0.000 1.030 53 R HN 0.247 nan 8.270 nan 0.000 0.455 54 L N 3.525 124.657 121.223 -0.153 0.000 2.313 54 L HA 0.094 4.434 4.340 0.000 0.000 0.282 54 L C 0.064 177.010 176.870 0.127 0.000 1.092 54 L CA -0.074 54.770 54.840 0.006 0.000 0.831 54 L CB 0.877 42.963 42.059 0.044 0.000 1.159 54 L HN 0.468 nan 8.230 nan 0.000 0.442 55 Q N 3.161 123.100 119.800 0.233 0.000 2.395 55 Q HA 0.202 4.542 4.340 0.000 0.000 0.271 55 Q C -0.249 175.858 176.000 0.178 0.000 1.026 55 Q CA 0.322 56.315 55.803 0.317 0.000 0.900 55 Q CB 0.753 29.629 28.738 0.230 0.000 1.266 55 Q HN 0.805 nan 8.270 nan 0.000 0.430 56 S N 2.202 117.994 115.700 0.153 0.000 2.558 56 S HA 0.370 4.840 4.470 0.000 0.000 0.288 56 S C 1.025 175.670 174.600 0.075 0.000 1.318 56 S CA 0.267 58.526 58.200 0.099 0.000 1.056 56 S CB 0.278 63.523 63.200 0.075 0.000 0.853 56 S HN 1.132 nan 8.310 nan 0.000 0.505 57 G N 1.071 109.911 108.800 0.068 0.000 2.184 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 57 G C 0.097 175.037 174.900 0.066 0.000 0.975 57 G CA 0.134 45.270 45.100 0.059 0.000 0.642 57 G HN 0.742 nan 8.290 nan 0.000 0.536 58 V N 2.031 121.991 119.914 0.077 0.000 2.509 58 V HA 0.466 4.586 4.120 0.000 0.000 0.284 58 V C -1.377 174.803 176.094 0.143 0.000 1.047 58 V CA -1.502 60.849 62.300 0.085 0.000 0.952 58 V CB 1.399 33.252 31.823 0.051 0.000 0.988 58 V HN 0.127 nan 8.190 nan 0.000 0.469 59 P HA 0.019 nan 4.420 nan 0.000 0.264 59 P C 0.785 178.217 177.300 0.220 0.000 1.183 59 P CA 0.148 63.376 63.100 0.215 0.000 0.763 59 P CB 0.482 32.342 31.700 0.266 0.000 0.807 60 S N 3.043 118.811 115.700 0.114 0.000 2.595 60 S HA -0.103 4.367 4.470 0.000 0.000 0.235 60 S C 1.419 176.035 174.600 0.026 0.000 0.974 60 S CA 0.452 58.697 58.200 0.074 0.000 0.942 60 S CB -0.573 62.650 63.200 0.039 0.000 0.766 60 S HN 0.337 nan 8.310 nan 0.000 0.536 61 R N -0.597 119.898 120.500 -0.007 0.000 2.189 61 R HA 0.189 4.529 4.340 0.000 0.000 0.218 61 R C -0.358 175.751 176.300 -0.319 0.000 1.074 61 R CA 0.578 56.559 56.100 -0.197 0.000 0.991 61 R CB -0.067 30.042 30.300 -0.317 0.000 0.883 61 R HN 0.453 nan 8.270 nan 0.000 0.457 62 F N 0.145 120.069 119.950 -0.042 0.000 2.379 62 F HA 0.256 4.783 4.527 0.000 0.000 0.332 62 F C 0.588 176.338 175.800 -0.084 0.000 1.096 62 F CA -0.365 57.588 58.000 -0.078 0.000 1.105 62 F CB 1.671 40.645 39.000 -0.043 0.000 1.189 62 F HN -0.137 nan 8.300 nan 0.000 0.515 63 S N 0.569 116.300 115.700 0.052 0.000 2.552 63 S HA 0.821 5.291 4.470 0.000 0.000 0.272 63 S C -0.956 173.591 174.600 -0.087 0.000 1.150 63 S CA -0.731 57.460 58.200 -0.014 0.000 0.849 63 S CB 1.354 64.529 63.200 -0.041 0.000 1.113 63 S HN 1.028 nan 8.310 nan 0.000 0.458 64 G N 0.211 108.983 108.800 -0.046 0.000 2.569 64 G HA2 0.857 4.817 3.960 0.000 0.000 0.300 64 G HA3 0.857 4.817 3.960 0.000 0.000 0.300 64 G C -0.593 174.327 174.900 0.034 0.000 1.269 64 G CA -0.332 44.755 45.100 -0.022 0.000 0.959 64 G HN 1.894 nan 8.290 nan 0.000 0.478 65 S N -1.599 114.159 115.700 0.097 0.000 2.636 65 S HA 0.931 5.401 4.470 0.000 0.000 0.268 65 S C -0.138 174.517 174.600 0.093 0.000 1.159 65 S CA 0.371 58.604 58.200 0.055 0.000 0.815 65 S CB 1.460 64.654 63.200 -0.010 0.000 1.130 65 S HN 2.730 nan 8.310 nan 0.000 0.471 66 G N -0.148 108.626 108.800 -0.044 0.000 2.423 66 G HA2 0.451 4.411 3.960 0.000 0.000 0.684 66 G HA3 0.451 4.411 3.960 0.000 0.000 0.684 66 G C -0.566 174.091 174.900 -0.406 0.000 1.309 66 G CA 0.046 44.992 45.100 -0.257 0.000 0.950 66 G HN 1.949 nan 8.290 nan 0.000 0.587 67 S N -1.623 113.635 115.700 -0.736 0.000 2.615 67 S HA 0.811 5.281 4.470 0.000 0.000 0.268 67 S C 1.014 175.298 174.600 -0.526 0.000 1.146 67 S CA 1.335 59.231 58.200 -0.507 0.000 0.818 67 S CB 0.879 63.935 63.200 -0.240 0.000 1.111 67 S HN 3.028 nan 8.310 nan 0.000 0.465 68 G N 2.491 111.162 108.800 -0.215 0.000 2.601 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.306 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.306 68 G C 1.052 175.951 174.900 -0.001 0.000 1.172 68 G CA 1.495 46.531 45.100 -0.107 0.000 0.966 68 G HN 2.054 nan 8.290 nan 0.000 0.542 69 S N 0.036 115.707 115.700 -0.048 0.000 2.526 69 S HA 0.391 4.861 4.470 0.000 0.000 0.220 69 S C 0.006 174.655 174.600 0.083 0.000 1.017 69 S CA 0.999 59.258 58.200 0.098 0.000 0.930 69 S CB 0.569 63.796 63.200 0.045 0.000 0.856 69 S HN 0.553 nan 8.310 nan 0.000 0.497 70 D N 1.256 121.528 120.400 -0.213 0.000 2.217 70 D HA 0.612 5.252 4.640 0.000 0.000 0.243 70 D C -1.142 174.874 176.300 -0.473 0.000 1.054 70 D CA -0.062 53.837 54.000 -0.168 0.000 0.838 70 D CB 0.927 41.653 40.800 -0.122 0.000 1.162 70 D HN 0.284 nan 8.370 nan 0.000 0.472 71 Y N -0.220 120.133 120.300 0.089 0.000 2.581 71 Y HA 0.569 5.119 4.550 0.000 0.000 0.345 71 Y C 0.110 176.192 175.900 0.302 0.000 1.036 71 Y CA -0.862 57.340 58.100 0.170 0.000 1.042 71 Y CB 2.146 40.705 38.460 0.165 0.000 1.289 71 Y HN 0.329 nan 8.280 nan 0.000 0.471 72 S N 1.143 117.124 115.700 0.468 0.000 2.550 72 S HA 0.687 5.157 4.470 0.000 0.000 0.270 72 S C -2.024 172.510 174.600 -0.109 0.000 1.145 72 S CA -0.914 57.449 58.200 0.272 0.000 0.852 72 S CB 1.767 65.014 63.200 0.078 0.000 1.119 72 S HN 0.734 nan 8.310 nan 0.000 0.465 73 L N 1.492 122.322 121.223 -0.655 0.000 2.329 73 L HA 0.748 5.088 4.340 0.000 0.000 0.279 73 L C -0.976 175.587 176.870 -0.511 0.000 1.014 73 L CA -0.135 54.119 54.840 -0.976 0.000 0.814 73 L CB 1.981 42.988 42.059 -1.753 0.000 1.257 73 L HN 0.968 nan 8.230 nan 0.000 0.424 74 T N 5.044 119.380 114.554 -0.363 0.000 2.893 74 T HA 0.575 4.926 4.350 0.000 0.000 0.293 74 T C -0.577 173.954 174.700 -0.281 0.000 1.027 74 T CA -0.324 61.614 62.100 -0.271 0.000 0.988 74 T CB 1.794 70.550 68.868 -0.186 0.000 1.043 74 T HN 0.352 nan 8.240 nan 0.000 0.461 75 I N 2.489 122.871 120.570 -0.314 0.000 2.410 75 I HA 0.206 4.377 4.170 0.000 0.000 0.286 75 I C 1.591 177.535 176.117 -0.288 0.000 1.009 75 I CA -0.625 60.420 61.300 -0.425 0.000 1.111 75 I CB 2.049 39.741 38.000 -0.514 0.000 1.262 75 I HN 0.805 nan 8.210 nan 0.000 0.443 76 S N 4.893 120.439 115.700 -0.257 0.000 2.359 76 S HA -0.148 4.322 4.470 0.000 0.000 0.222 76 S C 0.628 175.139 174.600 -0.150 0.000 1.038 76 S CA 1.043 59.141 58.200 -0.169 0.000 1.051 76 S CB -0.417 62.700 63.200 -0.138 0.000 0.944 76 S HN 0.801 nan 8.310 nan 0.000 0.433 77 N N 0.698 119.297 118.700 -0.167 0.000 2.371 77 N HA 0.430 5.170 4.740 0.000 0.000 0.291 77 N C -1.769 173.655 175.510 -0.143 0.000 1.053 77 N CA -0.753 52.222 53.050 -0.125 0.000 0.870 77 N CB 1.700 40.134 38.487 -0.089 0.000 1.503 77 N HN 0.259 nan 8.380 nan 0.000 0.485 78 L N 1.896 123.054 121.223 -0.108 0.000 2.349 78 L HA 0.444 4.784 4.340 0.000 0.000 0.275 78 L C -0.174 176.669 176.870 -0.046 0.000 1.115 78 L CA -0.367 54.422 54.840 -0.085 0.000 0.820 78 L CB 1.016 43.044 42.059 -0.052 0.000 1.135 78 L HN 0.523 nan 8.230 nan 0.000 0.445 79 V N 2.793 122.693 119.914 -0.023 0.000 3.074 79 V HA 0.620 4.740 4.120 0.000 0.000 0.314 79 V C -2.187 173.925 176.094 0.030 0.000 1.117 79 V CA -1.645 60.657 62.300 0.002 0.000 1.014 79 V CB 1.224 33.051 31.823 0.007 0.000 1.057 79 V HN 0.601 nan 8.190 nan 0.000 0.438 80 P HA -0.178 nan 4.420 nan 0.000 0.217 80 P C 1.137 178.468 177.300 0.051 0.000 1.158 80 P CA 2.008 65.126 63.100 0.030 0.000 0.887 80 P CB 0.155 31.864 31.700 0.016 0.000 0.792 81 E N -0.959 119.280 120.200 0.065 0.000 2.268 81 E HA -0.133 4.217 4.350 0.000 0.000 0.195 81 E C 1.325 178.004 176.600 0.132 0.000 0.995 81 E CA 0.918 57.369 56.400 0.085 0.000 0.836 81 E CB -0.967 28.787 29.700 0.090 0.000 0.763 81 E HN 0.344 nan 8.360 nan 0.000 0.491 82 D N 0.109 120.612 120.400 0.172 0.000 2.371 82 D HA -0.046 4.594 4.640 0.000 0.000 0.221 82 D C 0.051 176.501 176.300 0.250 0.000 0.986 82 D CA 0.308 54.484 54.000 0.294 0.000 0.899 82 D CB 0.043 41.004 40.800 0.270 0.000 0.902 82 D HN 0.136 nan 8.370 nan 0.000 0.530 83 I N 1.629 122.284 120.570 0.143 0.000 2.471 83 I HA 0.278 4.448 4.170 0.000 0.000 0.294 83 I C 0.763 176.913 176.117 0.056 0.000 1.123 83 I CA -0.148 61.219 61.300 0.111 0.000 1.336 83 I CB -1.132 36.911 38.000 0.072 0.000 1.430 83 I HN -0.149 nan 8.210 nan 0.000 0.533 84 A N 5.380 128.208 122.820 0.014 0.000 2.573 84 A HA 0.769 5.089 4.320 0.000 0.000 0.310 84 A C -0.549 176.922 177.584 -0.189 0.000 1.142 84 A CA -0.528 51.438 52.037 -0.118 0.000 0.620 84 A CB 0.966 19.829 19.000 -0.229 0.000 1.382 84 A HN 0.391 nan 8.150 nan 0.000 0.545 85 T N 0.882 115.289 114.554 -0.245 0.000 2.797 85 T HA 0.636 4.986 4.350 0.000 0.000 0.279 85 T C -1.483 173.016 174.700 -0.336 0.000 0.991 85 T CA 0.219 62.199 62.100 -0.201 0.000 0.979 85 T CB 0.438 69.250 68.868 -0.093 0.000 0.943 85 T HN 0.347 nan 8.240 nan 0.000 0.444 86 Y N 1.580 121.854 120.300 -0.043 0.000 2.377 86 Y HA 0.575 5.125 4.550 0.000 0.000 0.339 86 Y C -0.514 175.403 175.900 0.029 0.000 1.011 86 Y CA -1.037 57.135 58.100 0.120 0.000 1.093 86 Y CB 1.180 39.766 38.460 0.209 0.000 1.201 86 Y HN 0.585 nan 8.280 nan 0.000 0.455 87 Y N 1.527 122.165 120.300 0.563 0.000 2.462 87 Y HA 0.556 5.106 4.550 0.000 0.000 0.346 87 Y C 0.039 176.163 175.900 0.373 0.000 0.976 87 Y CA -1.382 56.986 58.100 0.447 0.000 1.044 87 Y CB 1.468 40.162 38.460 0.390 0.000 1.230 87 Y HN 0.764 nan 8.280 nan 0.000 0.455 88 c N 1.622 120.291 118.600 0.115 0.000 2.358 88 c HA 0.796 5.366 4.570 0.000 0.000 0.354 88 c C -0.631 173.377 174.090 -0.137 0.000 1.183 88 c CA -0.655 55.368 56.329 -0.509 0.000 2.150 88 c CB 1.469 43.265 42.510 -1.190 0.000 2.361 88 c HN 0.858 nan 8.230 nan 0.000 0.535 89 Q N 1.707 121.369 119.800 -0.230 0.000 2.271 89 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 89 Q C -1.412 174.477 176.000 -0.184 0.000 1.021 89 Q CA 0.025 55.684 55.803 -0.240 0.000 0.802 89 Q CB 2.207 30.791 28.738 -0.256 0.000 1.282 89 Q HN 1.001 nan 8.270 nan 0.000 0.431 90 Q N 2.472 122.147 119.800 -0.208 0.000 2.222 90 Q HA 0.395 4.735 4.340 0.000 0.000 0.252 90 Q C -0.911 175.009 176.000 -0.134 0.000 0.926 90 Q CA -0.198 55.477 55.803 -0.212 0.000 0.899 90 Q CB 0.760 29.367 28.738 -0.217 0.000 1.250 90 Q HN 0.658 nan 8.270 nan 0.000 0.441 91 Y N -0.204 119.969 120.300 -0.212 0.000 2.777 91 Y HA 0.408 4.958 4.550 0.000 0.000 0.248 91 Y C 0.580 176.257 175.900 -0.372 0.000 1.127 91 Y CA -0.074 57.770 58.100 -0.426 0.000 1.149 91 Y CB -0.172 38.064 38.460 -0.373 0.000 1.230 91 Y HN 0.657 nan 8.280 nan 0.000 0.586 92 S N 0.169 115.704 115.700 -0.276 0.000 2.395 92 S HA 0.033 4.503 4.470 0.000 0.000 0.225 92 S C 0.808 175.319 174.600 -0.147 0.000 1.027 92 S CA 0.782 58.911 58.200 -0.117 0.000 0.965 92 S CB -0.008 63.231 63.200 0.065 0.000 0.812 92 S HN 0.255 nan 8.310 nan 0.000 0.482 93 K N 1.136 121.435 120.400 -0.168 0.000 2.621 93 K HA 0.636 4.956 4.320 0.000 0.000 0.233 93 K C -0.675 175.810 176.600 -0.190 0.000 0.972 93 K CA -0.749 55.454 56.287 -0.140 0.000 0.988 93 K CB -0.490 31.967 32.500 -0.072 0.000 1.187 93 K HN 0.378 nan 8.250 nan 0.000 0.471 97 T N 2.493 117.043 114.554 -0.006 0.000 3.071 97 T HA 0.592 4.942 4.350 0.000 0.000 0.311 97 T C -1.325 173.314 174.700 -0.102 0.000 1.042 97 T CA -0.633 61.473 62.100 0.010 0.000 1.028 97 T CB 1.127 70.001 68.868 0.010 0.000 1.068 97 T HN 0.260 nan 8.240 nan 0.000 0.451 98 F N 1.520 121.495 119.950 0.043 0.000 2.399 98 F HA 0.628 5.155 4.527 0.000 0.000 0.334 98 F C 1.395 177.247 175.800 0.087 0.000 1.097 98 F CA -0.352 57.676 58.000 0.046 0.000 1.076 98 F CB 1.040 40.023 39.000 -0.027 0.000 1.162 98 F HN 0.724 nan 8.300 nan 0.000 0.495 99 G N 0.421 109.400 108.800 0.299 0.000 2.684 99 G HA2 0.230 4.190 3.960 0.000 0.000 0.255 99 G HA3 0.230 4.190 3.960 0.000 0.000 0.255 99 G C 0.775 175.875 174.900 0.332 0.000 1.219 99 G CA -0.038 45.204 45.100 0.237 0.000 0.901 99 G HN 0.758 nan 8.290 nan 0.000 0.548 100 S N -0.697 115.139 115.700 0.226 0.000 2.423 100 S HA 0.307 4.778 4.470 0.000 0.000 0.231 100 S C 1.340 176.077 174.600 0.227 0.000 1.014 100 S CA 0.741 59.069 58.200 0.213 0.000 0.965 100 S CB -0.583 62.695 63.200 0.129 0.000 0.785 100 S HN 2.392 nan 8.310 nan 0.000 0.495 101 G N -0.516 108.345 108.800 0.103 0.000 2.650 101 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 101 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 101 G C -0.667 174.154 174.900 -0.131 0.000 1.205 101 G CA -0.448 44.462 45.100 -0.316 0.000 0.781 101 G HN 0.842 nan 8.290 nan 0.000 0.648 102 T N 0.337 114.807 114.554 -0.141 0.000 3.071 102 T HA 0.632 4.982 4.350 0.000 0.000 0.311 102 T C -0.432 174.299 174.700 0.051 0.000 1.042 102 T CA -0.278 61.833 62.100 0.019 0.000 1.028 102 T CB 1.301 70.236 68.868 0.112 0.000 1.068 102 T HN 0.898 nan 8.240 nan 0.000 0.451 103 K N 5.191 125.622 120.400 0.052 0.000 2.164 103 K HA 0.670 4.990 4.320 0.000 0.000 0.258 103 K C -0.888 175.786 176.600 0.124 0.000 0.951 103 K CA -0.853 55.480 56.287 0.076 0.000 0.844 103 K CB 1.027 33.556 32.500 0.048 0.000 1.099 103 K HN 0.591 nan 8.250 nan 0.000 0.435 104 L N 3.352 124.672 121.223 0.162 0.000 2.322 104 L HA 0.416 4.756 4.340 0.000 0.000 0.279 104 L C -0.393 176.561 176.870 0.141 0.000 1.036 104 L CA -0.618 54.321 54.840 0.166 0.000 0.807 104 L CB 1.679 43.880 42.059 0.236 0.000 1.226 104 L HN 0.805 nan 8.230 nan 0.000 0.433 105 E N 2.307 122.592 120.200 0.142 0.000 2.356 105 E HA 0.572 4.922 4.350 0.000 0.000 0.275 105 E C -1.249 175.444 176.600 0.155 0.000 0.904 105 E CA -0.798 55.701 56.400 0.165 0.000 0.757 105 E CB 1.997 31.844 29.700 0.243 0.000 1.232 105 E HN 0.369 nan 8.360 nan 0.000 0.442 106 I N 1.998 122.647 120.570 0.131 0.000 2.472 106 I HA 0.243 4.413 4.170 0.000 0.000 0.290 106 I C 0.322 176.512 176.117 0.122 0.000 1.016 106 I CA -0.868 60.485 61.300 0.088 0.000 1.348 106 I CB 1.008 39.019 38.000 0.018 0.000 1.417 106 I HN 0.420 nan 8.210 nan 0.000 0.521 107 K N 5.383 125.840 120.400 0.094 0.000 2.185 107 K HA 0.484 4.804 4.320 0.000 0.000 0.271 107 K C -0.348 176.152 176.600 -0.167 0.000 1.013 107 K CA -0.432 55.913 56.287 0.096 0.000 0.943 107 K CB 1.122 33.691 32.500 0.115 0.000 0.998 107 K HN 0.597 nan 8.250 nan 0.000 0.468 108 R N -0.224 120.007 120.500 -0.447 0.000 2.844 108 R HA 0.604 4.944 4.340 0.000 0.000 0.264 108 R C -1.508 174.613 176.300 -0.298 0.000 1.077 108 R CA -0.973 54.861 56.100 -0.444 0.000 0.953 108 R CB 0.328 30.261 30.300 -0.611 0.000 1.272 108 R HN 0.498 nan 8.270 nan 0.000 0.447 109 A N 0.674 123.393 122.820 -0.168 0.000 2.407 109 A HA 0.307 4.628 4.320 0.000 0.000 0.248 109 A C -0.682 176.956 177.584 0.090 0.000 1.082 109 A CA -0.234 51.794 52.037 -0.015 0.000 0.785 109 A CB -0.169 18.828 19.000 -0.005 0.000 1.020 109 A HN 0.618 nan 8.150 nan 0.000 0.489 110 D N 0.543 121.060 120.400 0.194 0.000 2.455 110 D HA 0.435 5.075 4.640 0.000 0.000 0.241 110 D C 0.076 176.527 176.300 0.252 0.000 1.138 110 D CA 1.461 55.643 54.000 0.305 0.000 0.877 110 D CB 0.910 41.853 40.800 0.238 0.000 1.187 110 D HN 0.736 nan 8.370 nan 0.000 0.451 111 A N 1.436 124.453 122.820 0.328 0.000 2.381 111 A HA 0.679 4.999 4.320 0.000 0.000 0.299 111 A C -0.384 177.306 177.584 0.176 0.000 1.049 111 A CA -0.701 51.470 52.037 0.223 0.000 0.715 111 A CB 1.372 20.486 19.000 0.190 0.000 1.222 111 A HN 0.543 nan 8.150 nan 0.000 0.428 112 A N 4.045 126.933 122.820 0.113 0.000 2.371 112 A HA 0.714 5.034 4.320 0.000 0.000 0.257 112 A C -2.204 175.385 177.584 0.008 0.000 1.089 112 A CA -1.295 50.755 52.037 0.022 0.000 0.794 112 A CB -0.280 18.756 19.000 0.059 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.153 nan 4.420 nan 0.000 0.275 113 P C -0.491 176.832 177.300 0.038 0.000 1.227 113 P CA 0.110 63.219 63.100 0.015 0.000 0.781 113 P CB 0.610 32.189 31.700 -0.202 0.000 0.906 114 T N 2.480 117.090 114.554 0.094 0.000 2.727 114 T HA 0.285 4.635 4.350 0.000 0.000 0.298 114 T C 0.213 174.970 174.700 0.096 0.000 0.942 114 T CA -0.261 61.887 62.100 0.081 0.000 0.997 114 T CB 0.123 69.046 68.868 0.090 0.000 0.917 114 T HN 0.100 nan 8.240 nan 0.000 0.487 115 V N 4.047 123.996 119.914 0.059 0.000 2.472 115 V HA 0.727 4.847 4.120 0.000 0.000 0.290 115 V C 0.200 176.331 176.094 0.062 0.000 1.037 115 V CA -0.853 61.481 62.300 0.057 0.000 0.908 115 V CB 1.513 33.328 31.823 -0.013 0.000 0.985 115 V HN 0.999 nan 8.190 nan 0.000 0.454 116 S N 4.809 120.579 115.700 0.116 0.000 2.547 116 S HA 0.790 5.260 4.470 0.000 0.000 0.281 116 S C -0.983 173.591 174.600 -0.043 0.000 1.118 116 S CA -0.652 57.565 58.200 0.029 0.000 0.947 116 S CB 2.006 65.316 63.200 0.184 0.000 1.053 116 S HN 0.728 nan 8.310 nan 0.000 0.482 117 I N 2.233 122.637 120.570 -0.278 0.000 2.603 117 I HA 0.743 4.913 4.170 0.000 0.000 0.300 117 I C -1.934 173.900 176.117 -0.473 0.000 1.017 117 I CA -1.369 59.851 61.300 -0.133 0.000 1.098 117 I CB 1.321 39.371 38.000 0.082 0.000 1.279 117 I HN 0.753 nan 8.210 nan 0.000 0.437 118 F N 6.404 126.358 119.950 0.006 0.000 2.539 118 F HA 0.533 5.060 4.527 0.000 0.000 0.318 118 F C -2.380 173.308 175.800 -0.186 0.000 1.135 118 F CA -2.178 55.751 58.000 -0.119 0.000 0.915 118 F CB 1.410 40.352 39.000 -0.098 0.000 1.176 118 F HN 0.238 nan 8.300 nan 0.000 0.440 119 P HA 0.251 nan 4.420 nan 0.000 0.274 119 P C -2.586 174.581 177.300 -0.223 0.000 1.246 119 P CA -1.261 61.602 63.100 -0.396 0.000 0.795 119 P CB 0.161 31.433 31.700 -0.714 0.000 1.006 120 P HA 0.037 nan 4.420 nan 0.000 0.268 120 P C -0.112 177.064 177.300 -0.208 0.000 1.205 120 P CA 0.124 63.019 63.100 -0.341 0.000 0.771 120 P CB 0.171 31.501 31.700 -0.617 0.000 0.858 121 S N 0.974 116.587 115.700 -0.144 0.000 2.603 121 S HA 0.121 4.591 4.470 0.000 0.000 0.268 121 S C 1.183 175.737 174.600 -0.077 0.000 1.317 121 S CA -0.211 57.937 58.200 -0.087 0.000 1.012 121 S CB 0.479 63.638 63.200 -0.067 0.000 0.926 121 S HN 0.317 nan 8.310 nan 0.000 0.539 122 S N 1.653 117.327 115.700 -0.043 0.000 2.399 122 S HA -0.110 4.360 4.470 0.000 0.000 0.231 122 S C 1.628 176.212 174.600 -0.027 0.000 1.022 122 S CA 1.580 59.766 58.200 -0.024 0.000 0.983 122 S CB -0.565 62.631 63.200 -0.007 0.000 0.803 122 S HN 0.843 nan 8.310 nan 0.000 0.480 123 E N 1.503 121.683 120.200 -0.033 0.000 2.051 123 E HA -0.172 4.179 4.350 0.000 0.000 0.192 123 E C 2.143 178.720 176.600 -0.039 0.000 0.991 123 E CA 1.079 57.460 56.400 -0.031 0.000 0.799 123 E CB -0.255 29.426 29.700 -0.031 0.000 0.748 123 E HN 0.594 nan 8.360 nan 0.000 0.449 124 Q N 0.280 120.045 119.800 -0.058 0.000 2.119 124 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 124 Q C 2.065 178.026 176.000 -0.065 0.000 0.972 124 Q CA 0.868 56.630 55.803 -0.069 0.000 0.847 124 Q CB -0.031 28.648 28.738 -0.099 0.000 0.903 124 Q HN 0.294 nan 8.270 nan 0.000 0.433 125 L N 0.542 121.724 121.223 -0.067 0.000 2.042 125 L HA -0.192 4.148 4.340 0.000 0.000 0.210 125 L C 2.739 179.601 176.870 -0.012 0.000 1.076 125 L CA 1.798 56.614 54.840 -0.041 0.000 0.749 125 L CB -0.915 41.132 42.059 -0.020 0.000 0.893 125 L HN 0.451 nan 8.230 nan 0.000 0.432 126 T N -4.559 109.989 114.554 -0.011 0.000 2.881 126 T HA -0.128 4.222 4.350 0.000 0.000 0.270 126 T C 1.715 176.411 174.700 -0.007 0.000 1.068 126 T CA 1.393 63.491 62.100 -0.003 0.000 1.131 126 T CB -0.331 68.535 68.868 -0.005 0.000 0.871 126 T HN 0.190 nan 8.240 nan 0.000 0.479 127 S N 0.518 116.208 115.700 -0.016 0.000 2.603 127 S HA 0.418 4.888 4.470 0.000 0.000 0.220 127 S C 1.782 176.374 174.600 -0.014 0.000 0.967 127 S CA 0.313 58.503 58.200 -0.017 0.000 0.920 127 S CB -0.363 62.822 63.200 -0.025 0.000 0.773 127 S HN 1.010 nan 8.310 nan 0.000 0.529 128 G N 0.877 109.671 108.800 -0.009 0.000 2.176 128 G HA2 -0.158 3.802 3.960 0.000 0.000 0.253 128 G HA3 -0.158 3.802 3.960 0.000 0.000 0.253 128 G C 0.187 175.081 174.900 -0.011 0.000 0.979 128 G CA -0.222 44.877 45.100 -0.002 0.000 0.641 128 G HN 0.841 nan 8.290 nan 0.000 0.530 129 G N -0.857 107.923 108.800 -0.032 0.000 2.453 129 G HA2 0.856 4.816 3.960 0.000 0.000 0.323 129 G HA3 0.856 4.816 3.960 0.000 0.000 0.323 129 G C -0.416 174.424 174.900 -0.099 0.000 1.198 129 G CA 0.011 45.079 45.100 -0.055 0.000 0.959 129 G HN 1.619 nan 8.290 nan 0.000 0.482 130 A N 1.019 123.760 122.820 -0.132 0.000 2.457 130 A HA 0.720 5.040 4.320 0.000 0.000 0.283 130 A C -0.264 177.155 177.584 -0.276 0.000 1.166 130 A CA -0.475 51.405 52.037 -0.263 0.000 0.740 130 A CB 1.205 20.035 19.000 -0.283 0.000 1.181 130 A HN 0.662 nan 8.150 nan 0.000 0.446 131 S N 1.018 116.550 115.700 -0.281 0.000 2.449 131 S HA 0.600 5.070 4.470 0.000 0.000 0.310 131 S C -0.209 174.230 174.600 -0.270 0.000 1.096 131 S CA -0.482 57.566 58.200 -0.253 0.000 1.095 131 S CB 1.464 64.553 63.200 -0.186 0.000 1.007 131 S HN 0.630 nan 8.310 nan 0.000 0.474 132 V N 3.895 123.633 119.914 -0.293 0.000 2.398 132 V HA 0.531 4.651 4.120 0.000 0.000 0.286 132 V C -0.197 175.843 176.094 -0.091 0.000 1.026 132 V CA -0.685 61.509 62.300 -0.175 0.000 0.868 132 V CB 1.386 33.075 31.823 -0.224 0.000 0.982 132 V HN 0.652 nan 8.190 nan 0.000 0.443 133 V N 3.351 123.310 119.914 0.074 0.000 2.667 133 V HA 0.580 4.700 4.120 0.000 0.000 0.308 133 V C -0.269 175.921 176.094 0.160 0.000 1.048 133 V CA -0.516 61.796 62.300 0.020 0.000 0.928 133 V CB 1.906 33.576 31.823 -0.254 0.000 1.004 133 V HN 1.034 nan 8.190 nan 0.000 0.444 134 c N 5.468 124.081 118.600 0.021 0.000 2.516 134 c HA 0.719 5.289 4.570 0.000 0.000 0.338 134 c C -1.107 172.890 174.090 -0.155 0.000 1.132 134 c CA -0.630 55.690 56.329 -0.016 0.000 1.310 134 c CB -0.108 42.362 42.510 -0.067 0.000 1.898 134 c HN 0.660 nan 8.230 nan 0.000 0.452 135 F N 5.904 125.977 119.950 0.205 0.000 2.408 135 F HA 0.615 5.142 4.527 0.000 0.000 0.344 135 F C 0.362 176.219 175.800 0.094 0.000 1.112 135 F CA -0.978 57.108 58.000 0.143 0.000 1.096 135 F CB 1.266 40.375 39.000 0.181 0.000 1.129 135 F HN 0.361 nan 8.300 nan 0.000 0.486 136 L N 4.827 126.227 121.223 0.295 0.000 2.408 136 L HA 0.401 4.741 4.340 0.000 0.000 0.257 136 L C -0.727 176.349 176.870 0.343 0.000 1.053 136 L CA -0.561 54.386 54.840 0.179 0.000 0.922 136 L CB 0.299 42.355 42.059 -0.006 0.000 1.261 136 L HN 0.506 nan 8.230 nan 0.000 0.458 137 N N 1.629 120.505 118.700 0.295 0.000 2.492 137 N HA 0.247 4.987 4.740 0.000 0.000 0.289 137 N C -0.051 175.623 175.510 0.274 0.000 1.133 137 N CA -0.619 52.592 53.050 0.268 0.000 0.961 137 N CB 0.973 39.539 38.487 0.131 0.000 1.186 137 N HN 0.355 nan 8.380 nan 0.000 0.493 138 N N -0.345 118.459 118.700 0.172 0.000 2.667 138 N HA -0.217 4.523 4.740 0.000 0.000 0.263 138 N C -1.207 174.402 175.510 0.166 0.000 1.038 138 N CA 0.623 53.726 53.050 0.087 0.000 0.749 138 N CB -1.467 37.056 38.487 0.059 0.000 0.892 138 N HN 0.463 nan 8.380 nan 0.000 0.546 139 F N -1.810 118.212 119.950 0.119 0.000 2.613 139 F HA 0.877 5.404 4.527 0.000 0.000 0.342 139 F C -0.309 175.674 175.800 0.306 0.000 1.066 139 F CA -1.534 56.509 58.000 0.072 0.000 1.002 139 F CB 1.274 40.171 39.000 -0.171 0.000 1.319 139 F HN 0.028 nan 8.300 nan 0.000 0.495 140 Y N 0.484 120.983 120.300 0.332 0.000 2.409 140 Y HA 0.434 4.984 4.550 0.000 0.000 0.321 140 Y C -3.032 173.168 175.900 0.500 0.000 1.209 140 Y CA -2.030 56.292 58.100 0.369 0.000 1.086 140 Y CB 2.027 40.613 38.460 0.210 0.000 1.320 140 Y HN 0.417 nan 8.280 nan 0.000 0.440 141 P HA 0.101 nan 4.420 nan 0.000 0.280 141 P C -0.015 177.241 177.300 -0.073 0.000 1.278 141 P CA 0.063 62.815 63.100 -0.580 0.000 0.787 141 P CB 0.655 32.097 31.700 -0.430 0.000 1.163 142 K N -0.748 119.382 120.400 -0.449 0.000 2.283 142 K HA -0.051 4.269 4.320 0.000 0.000 0.202 142 K C -0.291 176.319 176.600 0.017 0.000 1.048 142 K CA 1.164 57.118 56.287 -0.555 0.000 0.948 142 K CB -0.681 31.134 32.500 -1.141 0.000 0.742 142 K HN 0.230 nan 8.250 nan 0.000 0.458 143 D N 1.431 121.819 120.400 -0.020 0.000 2.401 143 D HA 0.262 4.902 4.640 0.000 0.000 0.254 143 D C -0.792 175.584 176.300 0.128 0.000 1.192 143 D CA 0.416 54.417 54.000 0.001 0.000 0.885 143 D CB 0.684 41.431 40.800 -0.089 0.000 1.147 143 D HN 0.271 nan 8.370 nan 0.000 0.478 144 I N 2.248 122.877 120.570 0.098 0.000 2.841 144 I HA 0.320 4.490 4.170 0.000 0.000 0.298 144 I C -1.665 174.481 176.117 0.047 0.000 1.304 144 I CA -0.813 60.510 61.300 0.040 0.000 1.019 144 I CB 1.980 39.832 38.000 -0.248 0.000 1.282 144 I HN 0.152 nan 8.210 nan 0.000 0.432 145 N N 4.980 123.687 118.700 0.011 0.000 2.346 145 N HA 0.588 5.328 4.740 0.000 0.000 0.289 145 N C -1.996 173.508 175.510 -0.010 0.000 1.027 145 N CA -0.403 52.665 53.050 0.029 0.000 0.864 145 N CB 2.290 40.786 38.487 0.016 0.000 1.370 145 N HN 0.370 nan 8.380 nan 0.000 0.481 146 V N 3.470 123.390 119.914 0.010 0.000 2.581 146 V HA 0.594 4.714 4.120 0.000 0.000 0.303 146 V C -0.900 175.160 176.094 -0.056 0.000 1.041 146 V CA -0.559 61.697 62.300 -0.072 0.000 0.907 146 V CB 1.432 33.201 31.823 -0.090 0.000 0.994 146 V HN 0.699 nan 8.190 nan 0.000 0.442 147 K N 5.231 125.543 120.400 -0.147 0.000 2.427 147 K HA 0.422 4.742 4.320 0.000 0.000 0.252 147 K C -2.008 174.491 176.600 -0.169 0.000 0.931 147 K CA -0.605 55.642 56.287 -0.068 0.000 0.793 147 K CB 1.765 34.244 32.500 -0.035 0.000 1.211 147 K HN 0.707 nan 8.250 nan 0.000 0.426 148 W N 2.945 124.249 121.300 0.006 0.000 2.606 148 W HA 0.447 5.107 4.660 0.000 0.000 0.332 148 W C -0.287 176.226 176.519 -0.009 0.000 1.052 148 W CA -0.546 56.804 57.345 0.009 0.000 1.223 148 W CB 1.672 31.145 29.460 0.021 0.000 1.383 148 W HN 0.283 nan 8.180 nan 0.000 0.524 149 K N 3.593 124.137 120.400 0.240 0.000 2.468 149 K HA 0.600 4.920 4.320 0.000 0.000 0.252 149 K C -1.183 175.438 176.600 0.034 0.000 0.932 149 K CA -0.852 55.489 56.287 0.089 0.000 0.794 149 K CB 2.363 34.870 32.500 0.011 0.000 1.241 149 K HN 0.345 nan 8.250 nan 0.000 0.428 150 I N 2.572 123.086 120.570 -0.093 0.000 2.410 150 I HA 0.128 4.298 4.170 0.000 0.000 0.286 150 I C -0.589 175.357 176.117 -0.284 0.000 1.009 150 I CA -0.463 60.645 61.300 -0.319 0.000 1.111 150 I CB 1.602 39.341 38.000 -0.436 0.000 1.262 150 I HN 0.674 nan 8.210 nan 0.000 0.443 151 D N 5.439 125.665 120.400 -0.290 0.000 2.708 151 D HA -0.191 4.449 4.640 0.000 0.000 0.236 151 D C 1.164 177.406 176.300 -0.097 0.000 1.146 151 D CA 1.689 55.596 54.000 -0.155 0.000 0.662 151 D CB -0.828 39.946 40.800 -0.043 0.000 1.059 151 D HN 1.148 nan 8.370 nan 0.000 0.428 152 G N -1.061 107.680 108.800 -0.097 0.000 2.184 152 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 152 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 152 G C 0.331 175.205 174.900 -0.044 0.000 0.975 152 G CA 0.661 45.725 45.100 -0.060 0.000 0.642 152 G HN 0.792 nan 8.290 nan 0.000 0.536 153 S N 0.083 115.751 115.700 -0.054 0.000 2.456 153 S HA 0.512 4.982 4.470 0.000 0.000 0.316 153 S C 0.193 174.781 174.600 -0.022 0.000 1.089 153 S CA -0.179 58.000 58.200 -0.035 0.000 1.101 153 S CB 1.193 64.370 63.200 -0.038 0.000 0.995 153 S HN 0.505 nan 8.310 nan 0.000 0.468 154 E N 2.601 122.802 120.200 0.003 0.000 2.481 154 E HA 0.053 4.403 4.350 0.000 0.000 0.263 154 E C -0.143 176.478 176.600 0.035 0.000 0.992 154 E CA 0.168 56.588 56.400 0.033 0.000 0.938 154 E CB 0.454 30.173 29.700 0.031 0.000 0.933 154 E HN 0.517 nan 8.360 nan 0.000 0.453 155 R N 2.972 123.517 120.500 0.075 0.000 2.510 155 R HA 0.131 4.471 4.340 0.000 0.000 0.294 155 R C -0.412 175.937 176.300 0.080 0.000 1.056 155 R CA -0.233 55.898 56.100 0.053 0.000 0.918 155 R CB 1.113 31.427 30.300 0.025 0.000 1.187 155 R HN 0.538 nan 8.270 nan 0.000 0.437 156 Q N 1.764 121.597 119.800 0.054 0.000 2.178 156 Q HA 0.260 4.600 4.340 0.000 0.000 0.195 156 Q C -0.297 175.720 176.000 0.029 0.000 0.960 156 Q CA 0.898 56.738 55.803 0.061 0.000 0.843 156 Q CB 0.213 28.983 28.738 0.054 0.000 0.927 156 Q HN 0.676 nan 8.270 nan 0.000 0.487 157 N N 0.123 118.829 118.700 0.011 0.000 2.356 157 N HA 0.184 4.924 4.740 0.000 0.000 0.252 157 N C 0.338 175.824 175.510 -0.040 0.000 1.241 157 N CA 0.710 53.756 53.050 -0.006 0.000 0.861 157 N CB 0.308 38.792 38.487 -0.004 0.000 1.075 157 N HN 0.462 nan 8.380 nan 0.000 0.461 158 G N 0.280 109.052 108.800 -0.047 0.000 2.136 158 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 158 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 158 G C -0.255 174.561 174.900 -0.140 0.000 0.989 158 G CA -0.236 44.811 45.100 -0.087 0.000 0.682 158 G HN 0.447 nan 8.290 nan 0.000 0.522 159 V N 1.509 121.364 119.914 -0.098 0.000 2.370 159 V HA 0.678 4.798 4.120 0.000 0.000 0.283 159 V C 0.495 176.569 176.094 -0.033 0.000 1.023 159 V CA -0.637 61.600 62.300 -0.105 0.000 0.857 159 V CB 1.697 33.516 31.823 -0.006 0.000 0.985 159 V HN 0.292 nan 8.190 nan 0.000 0.443 160 L N 5.309 126.499 121.223 -0.055 0.000 2.341 160 L HA 0.652 4.992 4.340 0.000 0.000 0.278 160 L C -0.520 176.304 176.870 -0.078 0.000 1.005 160 L CA -0.522 54.294 54.840 -0.040 0.000 0.818 160 L CB 2.128 44.158 42.059 -0.049 0.000 1.259 160 L HN 0.599 nan 8.230 nan 0.000 0.418 161 N N 1.205 119.815 118.700 -0.150 0.000 2.292 161 N HA 0.517 5.257 4.740 0.000 0.000 0.303 161 N C -1.203 173.923 175.510 -0.639 0.000 1.140 161 N CA -0.463 52.319 53.050 -0.447 0.000 0.788 161 N CB 2.412 40.491 38.487 -0.680 0.000 1.361 161 N HN 0.417 nan 8.380 nan 0.000 0.489 162 S N 0.409 115.658 115.700 -0.752 0.000 2.548 162 S HA 0.630 5.100 4.470 0.000 0.000 0.276 162 S C -1.843 172.489 174.600 -0.446 0.000 1.129 162 S CA -0.730 57.217 58.200 -0.421 0.000 0.931 162 S CB 0.775 63.906 63.200 -0.115 0.000 1.068 162 S HN 0.419 nan 8.310 nan 0.000 0.480 163 W N 3.344 124.728 121.300 0.140 0.000 2.656 163 W HA 0.354 5.014 4.660 0.000 0.000 0.327 163 W C 0.412 177.022 176.519 0.151 0.000 1.041 163 W CA -0.769 56.679 57.345 0.171 0.000 1.229 163 W CB 1.638 31.198 29.460 0.167 0.000 1.397 163 W HN 0.786 nan 8.180 nan 0.000 0.479 164 T N -1.227 113.534 114.554 0.346 0.000 2.874 164 T HA 0.178 4.528 4.350 0.000 0.000 0.281 164 T C -0.266 174.588 174.700 0.257 0.000 0.994 164 T CA -0.388 61.847 62.100 0.226 0.000 1.015 164 T CB 2.064 71.010 68.868 0.131 0.000 1.028 164 T HN 0.222 nan 8.240 nan 0.000 0.523 165 D N -0.304 120.190 120.400 0.158 0.000 2.387 165 D HA 0.141 4.781 4.640 0.000 0.000 0.251 165 D C 0.074 176.359 176.300 -0.025 0.000 1.141 165 D CA -0.466 53.623 54.000 0.148 0.000 0.987 165 D CB 0.900 41.758 40.800 0.096 0.000 1.116 165 D HN 0.700 nan 8.370 nan 0.000 0.491 166 Q N 1.153 120.857 119.800 -0.161 0.000 2.283 166 Q HA -0.041 4.299 4.340 0.000 0.000 0.301 166 Q C -0.739 175.080 176.000 -0.300 0.000 1.063 166 Q CA -0.023 55.418 55.803 -0.604 0.000 0.952 166 Q CB 0.426 28.903 28.738 -0.436 0.000 1.166 166 Q HN 0.379 nan 8.270 nan 0.000 0.381 167 D N 1.426 121.635 120.400 -0.318 0.000 2.455 167 D HA -0.046 4.595 4.640 0.000 0.000 0.241 167 D C 0.710 176.931 176.300 -0.132 0.000 1.138 167 D CA 0.587 54.482 54.000 -0.176 0.000 0.877 167 D CB 0.922 41.626 40.800 -0.161 0.000 1.187 167 D HN 0.570 nan 8.370 nan 0.000 0.451 168 S N 2.441 118.090 115.700 -0.084 0.000 2.561 168 S HA -0.047 4.423 4.470 0.000 0.000 0.225 168 S C 1.186 175.751 174.600 -0.058 0.000 0.977 168 S CA 0.499 58.663 58.200 -0.060 0.000 0.926 168 S CB 0.120 63.298 63.200 -0.037 0.000 0.769 168 S HN 0.360 nan 8.310 nan 0.000 0.533 169 K N 1.660 122.020 120.400 -0.067 0.000 2.273 169 K HA 0.173 4.493 4.320 0.000 0.000 0.206 169 K C 1.269 177.826 176.600 -0.072 0.000 1.072 169 K CA 1.160 57.412 56.287 -0.059 0.000 0.953 169 K CB -0.170 32.301 32.500 -0.050 0.000 1.043 169 K HN 0.529 nan 8.250 nan 0.000 0.477 170 D N -1.027 119.320 120.400 -0.088 0.000 2.369 170 D HA 0.113 4.753 4.640 0.000 0.000 0.211 170 D C -0.352 175.861 176.300 -0.144 0.000 1.077 170 D CA -0.005 53.935 54.000 -0.099 0.000 0.842 170 D CB 0.393 41.145 40.800 -0.080 0.000 0.947 170 D HN -0.068 nan 8.370 nan 0.000 0.509 171 S N -0.887 114.714 115.700 -0.164 0.000 3.445 171 S HA -0.219 4.251 4.470 0.000 0.000 0.319 171 S C 0.711 175.153 174.600 -0.264 0.000 1.209 171 S CA 1.155 59.225 58.200 -0.216 0.000 0.934 171 S CB -2.693 60.382 63.200 -0.209 0.000 0.999 171 S HN 0.845 nan 8.310 nan 0.000 0.582 172 T N -1.616 112.792 114.554 -0.244 0.000 2.849 172 T HA 0.728 5.078 4.350 0.000 0.000 0.276 172 T C -0.259 174.153 174.700 -0.481 0.000 0.971 172 T CA -0.541 61.442 62.100 -0.195 0.000 0.949 172 T CB 0.843 69.650 68.868 -0.101 0.000 1.093 172 T HN 0.177 nan 8.240 nan 0.000 0.545 173 Y N -1.046 119.021 120.300 -0.389 0.000 2.570 173 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 173 Y C 0.211 175.744 175.900 -0.611 0.000 1.014 173 Y CA -0.815 56.949 58.100 -0.560 0.000 1.063 173 Y CB 2.800 40.751 38.460 -0.849 0.000 1.272 173 Y HN 0.783 nan 8.280 nan 0.000 0.477 174 S N 2.554 118.283 115.700 0.048 0.000 2.546 174 S HA 0.658 5.128 4.470 0.000 0.000 0.274 174 S C -1.324 173.551 174.600 0.457 0.000 1.121 174 S CA -0.841 57.551 58.200 0.320 0.000 0.887 174 S CB 1.847 65.140 63.200 0.156 0.000 1.094 174 S HN 0.645 nan 8.310 nan 0.000 0.474 175 M N 2.087 121.977 119.600 0.484 0.000 2.572 175 M HA 0.633 5.113 4.480 0.000 0.000 0.299 175 M C -1.387 175.020 176.300 0.179 0.000 1.205 175 M CA -0.386 55.056 55.300 0.237 0.000 0.876 175 M CB 2.123 34.853 32.600 0.216 0.000 1.728 175 M HN 0.627 nan 8.290 nan 0.000 0.458 176 S N 1.833 117.548 115.700 0.025 0.000 2.594 176 S HA 0.602 5.072 4.470 0.000 0.000 0.296 176 S C -1.482 173.075 174.600 -0.072 0.000 1.124 176 S CA -0.452 57.808 58.200 0.101 0.000 1.011 176 S CB 1.614 64.943 63.200 0.215 0.000 1.016 176 S HN 0.703 nan 8.310 nan 0.000 0.485 177 S N 3.301 118.997 115.700 -0.007 0.000 2.519 177 S HA 0.730 5.200 4.470 0.000 0.000 0.309 177 S C -0.915 173.792 174.600 0.178 0.000 1.100 177 S CA -0.344 57.919 58.200 0.106 0.000 1.059 177 S CB 1.170 64.534 63.200 0.272 0.000 1.008 177 S HN 0.741 nan 8.310 nan 0.000 0.478 178 T N 4.914 119.486 114.554 0.030 0.000 2.812 178 T HA 0.454 4.804 4.350 0.000 0.000 0.282 178 T C -1.056 173.446 174.700 -0.329 0.000 0.990 178 T CA -0.451 61.578 62.100 -0.118 0.000 0.960 178 T CB 1.191 69.983 68.868 -0.127 0.000 0.948 178 T HN 0.506 nan 8.240 nan 0.000 0.438 179 L N 4.076 124.914 121.223 -0.640 0.000 2.283 179 L HA 0.516 4.856 4.340 0.000 0.000 0.281 179 L C -0.252 176.353 176.870 -0.441 0.000 1.033 179 L CA 0.058 54.433 54.840 -0.775 0.000 0.848 179 L CB 0.449 41.650 42.059 -1.429 0.000 1.226 179 L HN 0.581 nan 8.230 nan 0.000 0.429 180 T N 6.324 120.707 114.554 -0.285 0.000 2.799 180 T HA 0.685 5.035 4.350 0.000 0.000 0.286 180 T C -0.113 174.503 174.700 -0.141 0.000 0.973 180 T CA -0.223 61.760 62.100 -0.196 0.000 1.035 180 T CB 0.869 69.653 68.868 -0.140 0.000 0.932 180 T HN 0.471 nan 8.240 nan 0.000 0.469 181 L N 1.677 122.835 121.223 -0.109 0.000 2.322 181 L HA 0.626 4.966 4.340 0.000 0.000 0.252 181 L C 0.687 177.549 176.870 -0.013 0.000 1.055 181 L CA -1.370 53.449 54.840 -0.035 0.000 0.849 181 L CB 2.127 44.202 42.059 0.028 0.000 1.446 181 L HN 0.636 nan 8.230 nan 0.000 0.416 182 T N -3.334 111.237 114.554 0.027 0.000 2.882 182 T HA 0.164 4.514 4.350 0.000 0.000 0.287 182 T C 0.775 175.518 174.700 0.072 0.000 1.014 182 T CA -0.611 61.508 62.100 0.032 0.000 1.049 182 T CB 1.552 70.442 68.868 0.037 0.000 1.001 182 T HN 0.673 nan 8.240 nan 0.000 0.525 183 K N 0.398 120.833 120.400 0.059 0.000 2.063 183 K HA -0.202 4.118 4.320 0.000 0.000 0.208 183 K C 1.359 178.049 176.600 0.150 0.000 1.048 183 K CA 1.904 58.252 56.287 0.103 0.000 0.928 183 K CB -0.320 32.220 32.500 0.066 0.000 0.713 183 K HN 0.622 nan 8.250 nan 0.000 0.442 184 D N 0.756 121.217 120.400 0.102 0.000 2.097 184 D HA -0.152 4.488 4.640 0.000 0.000 0.195 184 D C 1.924 178.296 176.300 0.121 0.000 0.989 184 D CA 0.940 54.995 54.000 0.092 0.000 0.827 184 D CB -0.081 40.755 40.800 0.059 0.000 0.966 184 D HN 0.235 nan 8.370 nan 0.000 0.456 185 E N -0.276 120.011 120.200 0.146 0.000 2.058 185 E HA -0.196 4.154 4.350 0.000 0.000 0.194 185 E C 2.109 178.899 176.600 0.316 0.000 0.997 185 E CA 0.656 57.179 56.400 0.205 0.000 0.801 185 E CB -0.393 29.409 29.700 0.170 0.000 0.746 185 E HN 0.413 nan 8.360 nan 0.000 0.450 186 Y N 2.176 122.589 120.300 0.187 0.000 2.207 186 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 186 Y C 1.816 177.888 175.900 0.287 0.000 1.156 186 Y CA 1.658 59.910 58.100 0.254 0.000 1.182 186 Y CB 0.072 38.569 38.460 0.063 0.000 0.979 186 Y HN 0.016 nan 8.280 nan 0.000 0.521 187 E N -0.132 120.125 120.200 0.094 0.000 2.482 187 E HA -0.068 4.282 4.350 0.000 0.000 0.196 187 E C 1.952 178.518 176.600 -0.058 0.000 1.047 187 E CA 0.333 56.720 56.400 -0.023 0.000 0.869 187 E CB -0.049 29.688 29.700 0.061 0.000 0.836 187 E HN 0.595 nan 8.360 nan 0.000 0.520 188 R N 0.045 120.518 120.500 -0.045 0.000 2.161 188 R HA 0.041 4.381 4.340 0.000 0.000 0.213 188 R C 0.302 176.321 176.300 -0.468 0.000 1.055 188 R CA 0.604 56.560 56.100 -0.240 0.000 0.996 188 R CB 0.169 30.295 30.300 -0.290 0.000 0.901 188 R HN 0.199 nan 8.270 nan 0.000 0.456 189 H N -1.633 117.361 119.070 -0.126 0.000 2.616 189 H HA 0.183 4.739 4.556 0.000 0.000 0.353 189 H C 0.284 175.443 175.328 -0.283 0.000 1.170 189 H CA -0.690 55.218 56.048 -0.233 0.000 1.212 189 H CB 1.479 31.026 29.762 -0.358 0.000 1.653 189 H HN -0.165 nan 8.280 nan 0.000 0.537 190 N N 0.041 118.634 118.700 -0.179 0.000 2.420 190 N HA -0.039 4.701 4.740 0.000 0.000 0.185 190 N C -0.281 175.081 175.510 -0.247 0.000 1.033 190 N CA 0.611 53.565 53.050 -0.160 0.000 0.879 190 N CB 0.426 38.852 38.487 -0.103 0.000 1.071 190 N HN 0.533 nan 8.380 nan 0.000 0.437 191 S N -0.614 114.877 115.700 -0.349 0.000 2.462 191 S HA 0.440 4.910 4.470 0.000 0.000 0.294 191 S C -1.197 173.025 174.600 -0.630 0.000 1.144 191 S CA -0.689 57.276 58.200 -0.392 0.000 1.088 191 S CB 0.707 63.774 63.200 -0.221 0.000 1.009 191 S HN 0.199 nan 8.310 nan 0.000 0.484 192 Y N 1.013 121.006 120.300 -0.511 0.000 2.341 192 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 192 Y C 0.381 176.188 175.900 -0.156 0.000 0.965 192 Y CA -0.585 57.329 58.100 -0.311 0.000 1.108 192 Y CB 2.508 40.749 38.460 -0.365 0.000 1.180 192 Y HN 0.706 nan 8.280 nan 0.000 0.458 193 T N 2.905 117.535 114.554 0.127 0.000 2.881 193 T HA 0.482 4.832 4.350 0.000 0.000 0.290 193 T C -1.031 173.595 174.700 -0.123 0.000 1.000 193 T CA -0.724 61.384 62.100 0.013 0.000 0.978 193 T CB 0.487 69.329 68.868 -0.043 0.000 0.997 193 T HN 0.752 nan 8.240 nan 0.000 0.443 194 c N 2.202 120.572 118.600 -0.384 0.000 2.369 194 c HA 0.811 5.381 4.570 0.000 0.000 0.322 194 c C -0.325 173.516 174.090 -0.415 0.000 1.258 194 c CA -0.984 54.875 56.329 -0.784 0.000 1.487 194 c CB 0.138 41.797 42.510 -1.417 0.000 2.165 194 c HN 0.904 nan 8.230 nan 0.000 0.483 195 E N 1.796 121.793 120.200 -0.338 0.000 2.183 195 E HA 0.648 4.998 4.350 0.000 0.000 0.271 195 E C -0.552 175.937 176.600 -0.184 0.000 0.919 195 E CA -0.445 55.836 56.400 -0.199 0.000 0.781 195 E CB 2.245 31.868 29.700 -0.128 0.000 1.140 195 E HN 0.958 nan 8.360 nan 0.000 0.402 196 A N 2.368 125.104 122.820 -0.139 0.000 2.303 196 A HA 0.503 4.824 4.320 0.000 0.000 0.320 196 A C -0.417 177.126 177.584 -0.068 0.000 1.192 196 A CA -0.524 51.441 52.037 -0.121 0.000 0.821 196 A CB 1.239 20.154 19.000 -0.142 0.000 1.188 196 A HN 0.469 nan 8.150 nan 0.000 0.492 197 T N 3.235 117.761 114.554 -0.046 0.000 2.772 197 T HA 0.518 4.868 4.350 0.000 0.000 0.288 197 T C -0.823 173.902 174.700 0.042 0.000 0.994 197 T CA -0.043 62.053 62.100 -0.007 0.000 0.951 197 T CB 0.034 68.892 68.868 -0.016 0.000 0.933 197 T HN 0.708 nan 8.240 nan 0.000 0.447 198 H N 2.380 121.411 119.070 -0.065 0.000 2.996 198 H HA 0.294 4.850 4.556 0.000 0.000 0.368 198 H C 0.825 176.144 175.328 -0.015 0.000 1.185 198 H CA -0.656 55.360 56.048 -0.054 0.000 1.160 198 H CB 1.844 31.559 29.762 -0.077 0.000 1.820 198 H HN 0.563 nan 8.280 nan 0.000 0.547 199 K N 1.293 121.351 120.400 -0.569 0.000 2.163 199 K HA -0.201 4.119 4.320 0.000 0.000 0.210 199 K C 1.191 177.732 176.600 -0.099 0.000 1.048 199 K CA 2.536 58.616 56.287 -0.344 0.000 0.928 199 K CB -0.281 31.948 32.500 -0.451 0.000 0.716 199 K HN 0.692 nan 8.250 nan 0.000 0.459 200 T N -1.997 112.606 114.554 0.082 0.000 3.077 200 T HA -0.018 4.332 4.350 0.000 0.000 0.269 200 T C 0.784 175.548 174.700 0.107 0.000 1.146 200 T CA 0.640 62.848 62.100 0.180 0.000 1.091 200 T CB -0.066 68.996 68.868 0.324 0.000 0.892 200 T HN 0.174 nan 8.240 nan 0.000 0.533 201 S N -0.595 115.148 115.700 0.072 0.000 2.586 201 S HA 0.402 4.872 4.470 0.000 0.000 0.277 201 S C 0.849 175.461 174.600 0.021 0.000 1.131 201 S CA -0.051 58.175 58.200 0.043 0.000 0.848 201 S CB 1.091 64.319 63.200 0.048 0.000 1.091 201 S HN 0.351 nan 8.310 nan 0.000 0.453 202 T N 0.181 114.742 114.554 0.012 0.000 2.985 202 T HA 0.155 4.505 4.350 0.000 0.000 0.266 202 T C 1.044 175.745 174.700 0.001 0.000 1.076 202 T CA 0.993 63.095 62.100 0.002 0.000 1.135 202 T CB -0.407 68.461 68.868 0.001 0.000 0.890 202 T HN 0.949 nan 8.240 nan 0.000 0.480 203 S N 2.417 118.120 115.700 0.005 0.000 2.480 203 S HA 0.582 5.052 4.470 0.000 0.000 0.286 203 S C -2.953 171.646 174.600 -0.002 0.000 1.180 203 S CA -1.490 56.710 58.200 -0.001 0.000 1.075 203 S CB 0.975 64.175 63.200 -0.000 0.000 0.996 203 S HN 0.059 nan 8.310 nan 0.000 0.487 204 P HA 0.295 nan 4.420 nan 0.000 0.272 204 P C -0.711 176.573 177.300 -0.026 0.000 1.223 204 P CA -0.438 62.649 63.100 -0.022 0.000 0.784 204 P CB 0.333 32.012 31.700 -0.035 0.000 0.923 205 I N 1.635 122.183 120.570 -0.036 0.000 2.337 205 I HA 0.129 4.299 4.170 0.000 0.000 0.291 205 I C -0.220 175.861 176.117 -0.060 0.000 1.046 205 I CA -0.487 60.790 61.300 -0.039 0.000 1.324 205 I CB 0.674 38.650 38.000 -0.041 0.000 1.409 205 I HN -0.039 nan 8.210 nan 0.000 0.494 206 V N 6.883 126.767 119.914 -0.050 0.000 2.394 206 V HA 0.411 4.531 4.120 0.000 0.000 0.282 206 V C -0.046 176.017 176.094 -0.053 0.000 1.031 206 V CA -0.632 61.632 62.300 -0.061 0.000 0.881 206 V CB 1.495 33.291 31.823 -0.046 0.000 0.982 206 V HN 0.526 nan 8.190 nan 0.000 0.451 207 K N 2.480 122.837 120.400 -0.071 0.000 2.426 207 K HA 0.796 5.116 4.320 0.000 0.000 0.254 207 K C -0.697 175.896 176.600 -0.012 0.000 0.936 207 K CA -0.087 56.175 56.287 -0.042 0.000 0.801 207 K CB 1.995 34.458 32.500 -0.061 0.000 1.139 207 K HN 0.801 nan 8.250 nan 0.000 0.424 208 S N 2.637 118.364 115.700 0.045 0.000 2.625 208 S HA 0.870 5.340 4.470 0.000 0.000 0.271 208 S C -1.908 172.813 174.600 0.203 0.000 1.161 208 S CA -0.716 57.532 58.200 0.080 0.000 0.820 208 S CB 0.453 63.651 63.200 -0.003 0.000 1.137 208 S HN 0.446 nan 8.310 nan 0.000 0.470 209 F N 0.325 120.331 119.950 0.094 0.000 2.713 209 F HA 0.732 5.259 4.527 0.000 0.000 0.311 209 F C -1.389 174.492 175.800 0.135 0.000 1.141 209 F CA -0.896 57.161 58.000 0.095 0.000 0.939 209 F CB 0.765 39.823 39.000 0.096 0.000 1.325 209 F HN 0.650 nan 8.300 nan 0.000 0.453 210 N N 0.842 119.717 118.700 0.292 0.000 2.321 210 N HA 0.646 5.386 4.740 0.000 0.000 0.290 210 N C -1.392 174.299 175.510 0.303 0.000 1.212 210 N CA -1.331 51.806 53.050 0.145 0.000 0.767 210 N CB 2.523 41.045 38.487 0.058 0.000 1.494 210 N HN 0.512 nan 8.380 nan 0.000 0.479 211 R N 0.000 120.617 120.500 0.196 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.211 56.100 0.185 0.000 0.921 211 R CB 0.000 30.368 30.300 0.114 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535