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 2zsb_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.595 176.600 -0.008 0.000 1.382 6 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 6 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 7 P HA 0.258 nan 4.420 nan 0.000 0.272 7 P C -0.921 176.366 177.300 -0.023 0.000 1.230 7 P CA -0.405 62.684 63.100 -0.018 0.000 0.788 7 P CB 1.466 33.152 31.700 -0.023 0.000 0.949 8 S N 0.413 116.096 115.700 -0.030 0.000 2.588 8 S HA 0.538 5.009 4.470 0.002 0.000 0.275 8 S C -2.306 172.224 174.600 -0.116 0.000 1.130 8 S CA -1.177 56.995 58.200 -0.047 0.000 0.855 8 S CB 1.575 64.793 63.200 0.029 0.000 1.116 8 S HN 0.193 nan 8.310 nan 0.000 0.472 9 P HA 0.219 nan 4.420 nan 0.000 0.240 9 P C -0.822 176.254 177.300 -0.374 0.000 1.190 9 P CA 0.607 63.471 63.100 -0.394 0.000 0.781 9 P CB -0.058 31.266 31.700 -0.628 0.000 0.931 10 Y N -1.588 118.709 120.300 -0.004 0.000 2.568 10 Y HA 0.552 5.103 4.550 0.001 0.000 0.327 10 Y C 0.229 176.127 175.900 -0.003 0.000 1.163 10 Y CA -1.351 56.753 58.100 0.006 0.000 1.219 10 Y CB 1.247 39.703 38.460 -0.007 0.000 1.308 10 Y HN -0.424 nan 8.280 nan 0.000 0.503 11 V N 1.097 121.133 119.914 0.203 0.000 2.777 11 V HA 0.436 4.556 4.120 0.002 0.000 0.306 11 V C -1.501 174.557 176.094 -0.059 0.000 1.112 11 V CA -0.465 61.838 62.300 0.005 0.000 0.917 11 V CB 1.803 33.621 31.823 -0.008 0.000 1.018 11 V HN 0.892 nan 8.190 nan 0.000 0.426 12 E N 5.663 125.716 120.200 -0.244 0.000 2.263 12 E HA 0.722 5.072 4.350 0.002 0.000 0.264 12 E C -1.697 174.660 176.600 -0.404 0.000 0.923 12 E CA -0.527 55.783 56.400 -0.149 0.000 0.802 12 E CB 2.490 32.158 29.700 -0.053 0.000 1.228 12 E HN 0.548 nan 8.360 nan 0.000 0.417 13 F N 0.172 120.171 119.950 0.081 0.000 2.650 13 F HA 0.315 4.843 4.527 0.001 0.000 0.320 13 F C -0.414 175.428 175.800 0.071 0.000 1.091 13 F CA -1.114 56.960 58.000 0.122 0.000 0.962 13 F CB 1.201 40.364 39.000 0.271 0.000 1.363 13 F HN 0.379 nan 8.300 nan 0.000 0.482 14 D N -1.298 119.282 120.400 0.301 0.000 2.374 14 D HA 0.389 5.030 4.640 0.002 0.000 0.239 14 D C 0.721 177.154 176.300 0.222 0.000 0.991 14 D CA -0.919 53.188 54.000 0.178 0.000 0.960 14 D CB 1.127 41.999 40.800 0.120 0.000 1.284 14 D HN 0.465 nan 8.370 nan 0.000 0.512 15 R N -0.437 120.154 120.500 0.152 0.000 2.117 15 R HA -0.207 4.134 4.340 0.002 0.000 0.243 15 R C 2.078 178.496 176.300 0.197 0.000 1.143 15 R CA 1.672 57.874 56.100 0.171 0.000 0.968 15 R CB -0.066 30.300 30.300 0.109 0.000 0.863 15 R HN 0.546 nan 8.270 nan 0.000 0.444 16 R N 0.451 121.044 120.500 0.155 0.000 2.073 16 R HA -0.181 4.159 4.340 0.002 0.000 0.234 16 R C 2.149 178.542 176.300 0.154 0.000 1.134 16 R CA 2.056 58.233 56.100 0.129 0.000 0.952 16 R CB -0.072 30.288 30.300 0.100 0.000 0.850 16 R HN 0.350 nan 8.270 nan 0.000 0.433 17 Q N -0.720 119.211 119.800 0.217 0.000 2.079 17 Q HA -0.216 4.125 4.340 0.002 0.000 0.200 17 Q C 1.923 178.094 176.000 0.285 0.000 0.974 17 Q CA 1.462 57.429 55.803 0.273 0.000 0.840 17 Q CB -0.376 28.590 28.738 0.379 0.000 0.898 17 Q HN 0.539 nan 8.270 nan 0.000 0.430 18 W N 3.035 124.391 121.300 0.094 0.000 2.355 18 W HA -0.219 4.443 4.660 0.002 0.000 0.309 18 W C 2.011 178.478 176.519 -0.087 0.000 1.206 18 W CA 1.956 59.228 57.345 -0.122 0.000 1.284 18 W CB -0.036 29.318 29.460 -0.175 0.000 1.145 18 W HN 0.136 nan 8.180 nan 0.000 0.502 19 R N 0.727 121.266 120.500 0.065 0.000 2.127 19 R HA -0.105 4.235 4.340 0.002 0.000 0.238 19 R C 2.131 178.366 176.300 -0.109 0.000 1.134 19 R CA 1.812 57.898 56.100 -0.024 0.000 0.975 19 R CB -1.451 28.888 30.300 0.065 0.000 0.865 19 R HN 0.042 nan 8.270 nan 0.000 0.447 20 A N 1.629 124.400 122.820 -0.081 0.000 2.121 20 A HA 0.033 4.354 4.320 0.002 0.000 0.218 20 A C 1.997 179.494 177.584 -0.145 0.000 1.154 20 A CA 0.776 52.768 52.037 -0.075 0.000 0.679 20 A CB -0.300 18.689 19.000 -0.019 0.000 0.795 20 A HN 0.329 nan 8.150 nan 0.000 0.458 21 L N -1.055 119.995 121.223 -0.289 0.000 2.591 21 L HA 0.080 4.421 4.340 0.002 0.000 0.228 21 L C 2.382 179.048 176.870 -0.340 0.000 1.133 21 L CA 0.156 54.779 54.840 -0.361 0.000 0.880 21 L CB -0.360 41.330 42.059 -0.615 0.000 1.033 21 L HN 0.467 nan 8.230 nan 0.000 0.450 22 R N 0.586 120.925 120.500 -0.268 0.000 2.062 22 R HA -0.106 4.235 4.340 0.002 0.000 0.229 22 R C 1.054 177.287 176.300 -0.112 0.000 1.128 22 R CA 0.992 56.983 56.100 -0.181 0.000 0.960 22 R CB 0.210 30.446 30.300 -0.106 0.000 0.855 22 R HN 0.107 nan 8.270 nan 0.000 0.432 23 M N -1.455 118.094 119.600 -0.086 0.000 7.319 23 M HA -0.271 4.210 4.480 0.002 0.000 0.290 23 M C 1.349 177.634 176.300 -0.023 0.000 0.480 23 M CA 2.445 57.715 55.300 -0.049 0.000 1.311 23 M CB -2.091 30.481 32.600 -0.047 0.000 0.421 23 M HN 0.366 nan 8.290 nan 0.000 0.466 24 S N -0.712 114.983 115.700 -0.009 0.000 2.517 24 S HA 0.187 4.658 4.470 0.002 0.000 0.214 24 S C 0.472 175.088 174.600 0.027 0.000 0.991 24 S CA 0.595 58.801 58.200 0.011 0.000 0.906 24 S CB -0.479 62.733 63.200 0.019 0.000 0.789 24 S HN 0.704 nan 8.310 nan 0.000 0.513 25 T N 4.806 119.372 114.554 0.019 0.000 2.819 25 T HA 0.158 4.508 4.350 0.002 0.000 0.282 25 T C -2.598 172.129 174.700 0.046 0.000 1.013 25 T CA -0.333 61.790 62.100 0.038 0.000 1.159 25 T CB -0.225 68.641 68.868 -0.004 0.000 1.007 25 T HN 0.242 nan 8.240 nan 0.000 0.514 26 P HA 0.386 nan 4.420 nan 0.000 0.286 26 P C -0.757 176.581 177.300 0.064 0.000 1.261 26 P CA -0.967 62.173 63.100 0.067 0.000 0.821 26 P CB 0.608 32.358 31.700 0.083 0.000 1.013 27 L N 2.502 123.754 121.223 0.048 0.000 2.261 27 L HA 0.549 4.890 4.340 0.002 0.000 0.289 27 L C 0.320 177.215 176.870 0.043 0.000 1.059 27 L CA -0.020 54.844 54.840 0.041 0.000 0.816 27 L CB -0.132 41.944 42.059 0.029 0.000 1.191 27 L HN 0.457 nan 8.230 nan 0.000 0.431 28 A N 5.660 128.509 122.820 0.049 0.000 2.713 28 A HA 0.510 4.831 4.320 0.002 0.000 0.296 28 A C -0.547 177.056 177.584 0.030 0.000 1.255 28 A CA -0.234 51.833 52.037 0.051 0.000 0.955 28 A CB -0.270 18.780 19.000 0.083 0.000 1.149 28 A HN 0.522 nan 8.150 nan 0.000 0.538 29 L N 0.507 121.738 121.223 0.014 0.000 2.408 29 L HA 0.553 4.894 4.340 0.002 0.000 0.268 29 L C 0.565 177.429 176.870 -0.010 0.000 0.986 29 L CA 0.106 54.943 54.840 -0.004 0.000 0.820 29 L CB 2.108 44.154 42.059 -0.022 0.000 1.303 29 L HN 0.335 nan 8.230 nan 0.000 0.411 30 T N -0.388 114.157 114.554 -0.014 0.000 2.788 30 T HA 0.263 4.614 4.350 0.002 0.000 0.280 30 T C 0.842 175.526 174.700 -0.026 0.000 0.984 30 T CA 0.260 62.350 62.100 -0.016 0.000 0.972 30 T CB 0.869 69.728 68.868 -0.015 0.000 1.039 30 T HN 0.691 nan 8.240 nan 0.000 0.530 31 E N -0.640 119.545 120.200 -0.025 0.000 2.358 31 E HA -0.063 4.288 4.350 0.002 0.000 0.195 31 E C 1.801 178.379 176.600 -0.038 0.000 1.010 31 E CA 0.769 57.149 56.400 -0.033 0.000 0.856 31 E CB -0.065 29.619 29.700 -0.028 0.000 0.795 31 E HN 0.709 nan 8.360 nan 0.000 0.504 32 E N 0.664 120.844 120.200 -0.033 0.000 2.140 32 E HA -0.115 4.236 4.350 0.002 0.000 0.191 32 E C 1.561 178.138 176.600 -0.037 0.000 0.973 32 E CA 0.619 56.998 56.400 -0.034 0.000 0.829 32 E CB 0.110 29.794 29.700 -0.027 0.000 0.781 32 E HN 0.408 nan 8.360 nan 0.000 0.466 33 E N 0.587 120.766 120.200 -0.035 0.000 2.072 33 E HA -0.180 4.171 4.350 0.002 0.000 0.191 33 E C 2.160 178.730 176.600 -0.050 0.000 0.985 33 E CA 0.865 57.243 56.400 -0.037 0.000 0.801 33 E CB -0.090 29.592 29.700 -0.030 0.000 0.750 33 E HN 0.101 nan 8.360 nan 0.000 0.452 34 L N 0.593 121.781 121.223 -0.059 0.000 2.079 34 L HA -0.168 4.173 4.340 0.002 0.000 0.210 34 L C 2.087 178.907 176.870 -0.083 0.000 1.081 34 L CA 1.409 56.200 54.840 -0.082 0.000 0.752 34 L CB -0.480 41.527 42.059 -0.087 0.000 0.896 34 L HN -0.041 nan 8.230 nan 0.000 0.433 35 V N 0.519 120.391 119.914 -0.070 0.000 2.255 35 V HA -0.228 3.893 4.120 0.002 0.000 0.247 35 V C 2.453 178.505 176.094 -0.069 0.000 1.051 35 V CA 1.975 64.233 62.300 -0.071 0.000 1.018 35 V CB -1.455 30.332 31.823 -0.060 0.000 0.641 35 V HN 0.650 nan 8.190 nan 0.000 0.445 36 G N -1.314 107.451 108.800 -0.057 0.000 2.807 36 G HA2 -0.075 3.886 3.960 0.002 0.000 0.207 36 G HA3 -0.075 3.886 3.960 0.002 0.000 0.207 36 G C 1.227 176.095 174.900 -0.053 0.000 1.151 36 G CA 0.324 45.394 45.100 -0.051 0.000 0.800 36 G HN 0.494 nan 8.290 nan 0.000 0.523 37 L N -0.823 120.361 121.223 -0.065 0.000 2.537 37 L HA 0.255 4.596 4.340 0.002 0.000 0.224 37 L C 1.451 178.274 176.870 -0.079 0.000 1.065 37 L CA -0.204 54.595 54.840 -0.069 0.000 0.860 37 L CB 0.172 42.181 42.059 -0.084 0.000 1.086 37 L HN 0.217 nan 8.230 nan 0.000 0.482 38 R N 0.380 120.825 120.500 -0.092 0.000 2.404 38 R HA 0.556 4.897 4.340 0.002 0.000 0.291 38 R C 0.159 176.398 176.300 -0.102 0.000 1.025 38 R CA -0.395 55.643 56.100 -0.103 0.000 0.991 38 R CB 0.625 30.851 30.300 -0.124 0.000 1.053 38 R HN -0.077 nan 8.270 nan 0.000 0.479 39 G N 1.950 110.688 108.800 -0.104 0.000 2.504 39 G HA2 0.310 4.271 3.960 0.002 0.000 0.288 39 G HA3 0.310 4.271 3.960 0.002 0.000 0.288 39 G C -0.617 174.198 174.900 -0.142 0.000 1.182 39 G CA -0.998 44.038 45.100 -0.108 0.000 0.894 39 G HN 0.530 nan 8.290 nan 0.000 0.521 40 L N 1.006 122.143 121.223 -0.143 0.000 2.640 40 L HA 0.313 4.654 4.340 0.002 0.000 0.280 40 L C 1.624 178.374 176.870 -0.201 0.000 1.229 40 L CA 2.278 57.019 54.840 -0.165 0.000 0.919 40 L CB 0.290 42.248 42.059 -0.168 0.000 1.168 40 L HN 1.422 nan 8.230 nan 0.000 0.496 41 G N 2.426 111.077 108.800 -0.249 0.000 2.253 41 G HA2 -0.221 3.740 3.960 0.002 0.000 0.251 41 G HA3 -0.221 3.740 3.960 0.002 0.000 0.251 41 G C 0.328 174.838 174.900 -0.649 0.000 0.998 41 G CA 0.131 45.005 45.100 -0.376 0.000 0.621 41 G HN 0.596 nan 8.290 nan 0.000 0.524 42 E N 0.788 120.707 120.200 -0.470 0.000 2.316 42 E HA 0.341 4.692 4.350 0.002 0.000 0.275 42 E C 0.987 177.359 176.600 -0.380 0.000 1.029 42 E CA -0.286 55.825 56.400 -0.481 0.000 0.871 42 E CB 0.967 30.516 29.700 -0.252 0.000 1.022 42 E HN 0.388 nan 8.360 nan 0.000 0.418 43 Q N 1.733 121.311 119.800 -0.370 0.000 2.360 43 Q HA 0.171 4.512 4.340 0.002 0.000 0.202 43 Q C 0.842 176.769 176.000 -0.123 0.000 0.915 43 Q CA -0.313 55.360 55.803 -0.218 0.000 0.943 43 Q CB 0.104 28.739 28.738 -0.171 0.000 1.064 43 Q HN 0.579 nan 8.270 nan 0.000 0.511 44 I N 3.604 124.106 120.570 -0.113 0.000 2.821 44 I HA -0.171 4.000 4.170 0.002 0.000 0.294 44 I C -0.342 175.727 176.117 -0.080 0.000 1.210 44 I CA 0.364 61.618 61.300 -0.076 0.000 1.430 44 I CB 0.334 38.271 38.000 -0.105 0.000 1.356 44 I HN 0.104 nan 8.210 nan 0.000 0.563 45 D N 5.843 126.213 120.400 -0.049 0.000 2.533 45 D HA 0.211 4.852 4.640 0.002 0.000 0.247 45 D C 0.754 177.035 176.300 -0.031 0.000 1.056 45 D CA -0.739 53.235 54.000 -0.043 0.000 1.054 45 D CB 0.961 41.745 40.800 -0.027 0.000 1.400 45 D HN 0.401 nan 8.370 nan 0.000 0.533 46 L N -0.415 120.792 121.223 -0.026 0.000 2.127 46 L HA -0.142 4.199 4.340 0.002 0.000 0.211 46 L C 2.184 179.062 176.870 0.014 0.000 1.089 46 L CA 0.815 55.646 54.840 -0.014 0.000 0.757 46 L CB -0.451 41.601 42.059 -0.012 0.000 0.899 46 L HN 0.403 nan 8.230 nan 0.000 0.434 47 L N 0.400 121.635 121.223 0.020 0.000 1.989 47 L HA -0.257 4.084 4.340 0.002 0.000 0.211 47 L C 2.474 179.385 176.870 0.069 0.000 1.071 47 L CA 1.998 56.861 54.840 0.039 0.000 0.749 47 L CB -0.604 41.475 42.059 0.033 0.000 0.890 47 L HN 0.244 nan 8.230 nan 0.000 0.431 48 E N -1.055 119.192 120.200 0.077 0.000 2.160 48 E HA -0.193 4.158 4.350 0.002 0.000 0.195 48 E C 1.961 178.697 176.600 0.227 0.000 0.991 48 E CA 1.501 57.983 56.400 0.136 0.000 0.810 48 E CB -0.009 29.770 29.700 0.131 0.000 0.742 48 E HN 0.436 nan 8.360 nan 0.000 0.466 49 V N 1.093 121.096 119.914 0.150 0.000 2.759 49 V HA -0.193 3.927 4.120 0.002 0.000 0.256 49 V C 1.746 177.947 176.094 0.177 0.000 1.080 49 V CA 1.901 64.298 62.300 0.162 0.000 1.101 49 V CB -0.417 31.392 31.823 -0.023 0.000 0.698 49 V HN 0.282 nan 8.190 nan 0.000 0.477 50 E N -0.063 120.211 120.200 0.124 0.000 2.127 50 E HA -0.052 4.299 4.350 0.002 0.000 0.191 50 E C 1.896 178.559 176.600 0.106 0.000 0.964 50 E CA 0.624 57.080 56.400 0.094 0.000 0.832 50 E CB -0.006 29.729 29.700 0.059 0.000 0.790 50 E HN 0.648 nan 8.360 nan 0.000 0.465 51 E N 0.471 120.748 120.200 0.128 0.000 2.478 51 E HA -0.001 4.350 4.350 0.002 0.000 0.194 51 E C 1.286 178.049 176.600 0.272 0.000 1.045 51 E CA 0.303 56.792 56.400 0.149 0.000 0.868 51 E CB 0.885 30.661 29.700 0.127 0.000 0.885 51 E HN 0.054 nan 8.360 nan 0.000 0.505 52 V N -1.024 119.054 119.914 0.274 0.000 3.177 52 V HA -0.056 4.065 4.120 0.002 0.000 0.219 52 V C 1.156 177.382 176.094 0.221 0.000 1.344 52 V CA 0.195 62.662 62.300 0.279 0.000 1.324 52 V CB -0.200 31.635 31.823 0.020 0.000 1.165 52 V HN 0.097 nan 8.190 nan 0.000 0.510 53 Y N 0.648 121.032 120.300 0.141 0.000 2.373 53 Y HA 0.056 4.606 4.550 0.001 0.000 0.293 53 Y C 2.207 178.141 175.900 0.056 0.000 1.129 53 Y CA 1.235 59.386 58.100 0.086 0.000 1.226 53 Y CB -0.193 38.283 38.460 0.026 0.000 1.000 53 Y HN 0.147 nan 8.280 nan 0.000 0.549 54 L N -0.305 121.026 121.223 0.180 0.000 2.027 54 L HA -0.113 4.228 4.340 0.002 0.000 0.206 54 L C -0.477 176.376 176.870 -0.028 0.000 1.074 54 L CA 1.001 55.876 54.840 0.059 0.000 0.745 54 L CB -1.659 40.426 42.059 0.043 0.000 0.898 54 L HN 0.145 nan 8.230 nan 0.000 0.433 55 P HA -0.213 nan 4.420 nan 0.000 0.214 55 P C 1.812 179.011 177.300 -0.168 0.000 1.163 55 P CA 1.200 64.116 63.100 -0.306 0.000 0.883 55 P CB -0.018 31.181 31.700 -0.835 0.000 0.788 56 L N -0.243 121.057 121.223 0.128 0.000 2.051 56 L HA -0.217 4.124 4.340 0.002 0.000 0.214 56 L C 2.173 178.958 176.870 -0.141 0.000 1.076 56 L CA 2.413 57.335 54.840 0.137 0.000 0.758 56 L CB -1.516 40.615 42.059 0.120 0.000 0.890 56 L HN -0.100 nan 8.230 nan 0.000 0.433 57 A N -0.478 122.248 122.820 -0.156 0.000 1.902 57 A HA -0.237 4.084 4.320 0.002 0.000 0.217 57 A C 2.529 179.852 177.584 -0.435 0.000 1.181 57 A CA 1.769 53.607 52.037 -0.332 0.000 0.623 57 A CB -0.669 18.201 19.000 -0.217 0.000 0.818 57 A HN 0.561 nan 8.150 nan 0.000 0.443 58 R N -0.769 119.575 120.500 -0.260 0.000 2.075 58 R HA -0.162 4.179 4.340 0.002 0.000 0.230 58 R C 2.143 178.301 176.300 -0.237 0.000 1.140 58 R CA 1.845 57.816 56.100 -0.214 0.000 0.928 58 R CB -0.591 29.610 30.300 -0.166 0.000 0.834 58 R HN 0.429 nan 8.270 nan 0.000 0.429 59 L N 1.593 122.686 121.223 -0.218 0.000 2.010 59 L HA -0.238 4.103 4.340 0.002 0.000 0.219 59 L C 2.108 178.817 176.870 -0.268 0.000 1.077 59 L CA 1.883 56.625 54.840 -0.164 0.000 0.773 59 L CB -0.652 41.373 42.059 -0.057 0.000 0.892 59 L HN 0.342 nan 8.230 nan 0.000 0.436 60 I N -1.197 119.078 120.570 -0.493 0.000 2.264 60 I HA -0.364 3.807 4.170 0.002 0.000 0.248 60 I C 2.338 178.073 176.117 -0.636 0.000 1.111 60 I CA 1.778 62.670 61.300 -0.679 0.000 1.382 60 I CB -0.557 36.942 38.000 -0.835 0.000 1.060 60 I HN 0.461 nan 8.210 nan 0.000 0.418 61 H N 0.195 118.945 119.070 -0.533 0.000 2.428 61 H HA -0.018 4.539 4.556 0.001 0.000 0.296 61 H C 2.309 177.470 175.328 -0.279 0.000 1.062 61 H CA 0.708 56.418 56.048 -0.564 0.000 1.350 61 H CB 0.186 29.384 29.762 -0.941 0.000 1.403 61 H HN 0.238 nan 8.280 nan 0.000 0.533 62 L N 0.400 121.570 121.223 -0.088 0.000 2.141 62 L HA -0.184 4.157 4.340 0.002 0.000 0.209 62 L C 2.035 178.908 176.870 0.005 0.000 1.094 62 L CA 1.122 55.956 54.840 -0.010 0.000 0.763 62 L CB -0.185 41.870 42.059 -0.008 0.000 0.908 62 L HN 0.440 nan 8.230 nan 0.000 0.437 63 Q N -0.917 118.858 119.800 -0.041 0.000 2.250 63 Q HA -0.066 4.275 4.340 0.002 0.000 0.200 63 Q C 2.385 178.399 176.000 0.024 0.000 0.941 63 Q CA 0.793 56.632 55.803 0.061 0.000 0.872 63 Q CB 0.106 28.960 28.738 0.193 0.000 0.965 63 Q HN 0.364 nan 8.270 nan 0.000 0.480 64 V N 1.634 121.370 119.914 -0.297 0.000 2.282 64 V HA -0.323 3.798 4.120 0.002 0.000 0.249 64 V C 2.401 178.515 176.094 0.033 0.000 1.057 64 V CA 2.129 64.215 62.300 -0.357 0.000 1.032 64 V CB -1.049 30.512 31.823 -0.436 0.000 0.645 64 V HN 0.364 nan 8.190 nan 0.000 0.447 65 A N 0.014 122.873 122.820 0.066 0.000 1.845 65 A HA -0.121 4.200 4.320 0.002 0.000 0.215 65 A C 2.471 180.138 177.584 0.139 0.000 1.195 65 A CA 2.283 54.392 52.037 0.121 0.000 0.616 65 A CB -1.062 18.010 19.000 0.120 0.000 0.832 65 A HN 0.592 nan 8.150 nan 0.000 0.443 66 A N -0.371 122.527 122.820 0.129 0.000 1.917 66 A HA -0.235 4.086 4.320 0.002 0.000 0.219 66 A C 2.205 179.899 177.584 0.183 0.000 1.182 66 A CA 2.316 54.436 52.037 0.138 0.000 0.633 66 A CB -0.493 18.581 19.000 0.123 0.000 0.819 66 A HN 0.498 nan 8.150 nan 0.000 0.448 67 R N -0.173 120.485 120.500 0.263 0.000 2.152 67 R HA -0.126 4.215 4.340 0.002 0.000 0.232 67 R C 2.212 178.754 176.300 0.404 0.000 1.117 67 R CA 1.857 58.169 56.100 0.353 0.000 0.981 67 R CB -0.352 30.287 30.300 0.565 0.000 0.870 67 R HN 0.742 nan 8.270 nan 0.000 0.451 68 Q N -0.666 119.340 119.800 0.343 0.000 2.137 68 Q HA -0.031 4.310 4.340 0.002 0.000 0.198 68 Q C 1.904 178.063 176.000 0.265 0.000 0.960 68 Q CA 0.848 56.858 55.803 0.345 0.000 0.847 68 Q CB -0.005 28.872 28.738 0.230 0.000 0.915 68 Q HN 0.229 nan 8.270 nan 0.000 0.448 69 R N 0.730 121.338 120.500 0.180 0.000 2.139 69 R HA -0.154 4.187 4.340 0.002 0.000 0.243 69 R C 2.182 178.545 176.300 0.105 0.000 1.145 69 R CA 0.988 57.162 56.100 0.124 0.000 0.976 69 R CB -0.599 29.758 30.300 0.094 0.000 0.866 69 R HN 0.332 nan 8.270 nan 0.000 0.449 70 L N -0.490 120.790 121.223 0.095 0.000 2.083 70 L HA -0.147 4.194 4.340 0.002 0.000 0.209 70 L C 1.990 178.774 176.870 -0.142 0.000 1.083 70 L CA 1.337 56.150 54.840 -0.045 0.000 0.752 70 L CB -0.195 41.789 42.059 -0.125 0.000 0.899 70 L HN 0.062 nan 8.230 nan 0.000 0.433 71 F N -1.180 118.811 119.950 0.068 0.000 2.416 71 F HA 0.010 4.538 4.527 0.001 0.000 0.296 71 F C 2.435 178.274 175.800 0.066 0.000 1.099 71 F CA 0.678 58.717 58.000 0.064 0.000 1.427 71 F CB -0.596 38.446 39.000 0.069 0.000 1.079 71 F HN -0.008 nan 8.300 nan 0.000 0.536 72 A N 0.525 123.480 122.820 0.225 0.000 1.883 72 A HA -0.168 4.153 4.320 0.002 0.000 0.217 72 A C 2.470 180.126 177.584 0.119 0.000 1.186 72 A CA 2.019 54.148 52.037 0.154 0.000 0.624 72 A CB -1.352 17.723 19.000 0.126 0.000 0.822 72 A HN 0.299 nan 8.150 nan 0.000 0.444 73 A N -0.928 121.945 122.820 0.089 0.000 1.873 73 A HA -0.186 4.135 4.320 0.002 0.000 0.218 73 A C 2.322 179.975 177.584 0.116 0.000 1.193 73 A CA 2.642 54.725 52.037 0.077 0.000 0.629 73 A CB -1.548 17.468 19.000 0.026 0.000 0.826 73 A HN 0.471 nan 8.150 nan 0.000 0.447 74 T N 0.166 114.773 114.554 0.089 0.000 2.788 74 T HA 0.003 4.354 4.350 0.002 0.000 0.268 74 T C 2.136 176.957 174.700 0.201 0.000 1.044 74 T CA 1.551 63.735 62.100 0.140 0.000 1.139 74 T CB -0.422 68.490 68.868 0.072 0.000 0.867 74 T HN 0.632 nan 8.240 nan 0.000 0.454 75 A N 1.365 124.280 122.820 0.158 0.000 1.873 75 A HA -0.091 4.230 4.320 0.002 0.000 0.215 75 A C 2.237 179.883 177.584 0.102 0.000 1.186 75 A CA 1.712 53.825 52.037 0.127 0.000 0.616 75 A CB -0.587 18.483 19.000 0.116 0.000 0.823 75 A HN 0.585 nan 8.150 nan 0.000 0.442 76 E N -1.146 119.120 120.200 0.110 0.000 2.077 76 E HA -0.224 4.127 4.350 0.002 0.000 0.193 76 E C 1.794 178.445 176.600 0.085 0.000 0.989 76 E CA 1.472 57.923 56.400 0.084 0.000 0.800 76 E CB -0.293 29.460 29.700 0.088 0.000 0.746 76 E HN 0.574 nan 8.360 nan 0.000 0.452 77 F N 1.426 121.386 119.950 0.017 0.000 2.095 77 F HA -0.154 4.374 4.527 0.001 0.000 0.298 77 F C 1.780 177.587 175.800 0.012 0.000 1.104 77 F CA 1.436 59.443 58.000 0.011 0.000 1.232 77 F CB -0.212 38.791 39.000 0.005 0.000 0.987 77 F HN -0.005 nan 8.300 nan 0.000 0.475 78 L N 0.498 121.648 121.223 -0.122 0.000 2.622 78 L HA 0.139 4.480 4.340 0.002 0.000 0.233 78 L C 1.399 178.173 176.870 -0.161 0.000 1.156 78 L CA 0.503 55.221 54.840 -0.203 0.000 0.866 78 L CB -1.525 40.548 42.059 0.023 0.000 0.980 78 L HN 0.444 nan 8.230 nan 0.000 0.448 79 G N 1.305 110.030 108.800 -0.125 0.000 2.371 79 G HA2 -0.247 3.713 3.960 0.002 0.000 0.299 79 G HA3 -0.247 3.713 3.960 0.002 0.000 0.299 79 G C 0.035 174.911 174.900 -0.041 0.000 1.014 79 G CA 0.186 45.238 45.100 -0.080 0.000 1.097 79 G HN 0.523 nan 8.290 nan 0.000 0.512 80 E N -0.190 120.003 120.200 -0.010 0.000 2.285 80 E HA 0.512 4.863 4.350 0.002 0.000 0.254 80 E C -1.803 174.803 176.600 0.011 0.000 1.011 80 E CA -1.975 54.427 56.400 0.004 0.000 0.873 80 E CB 0.658 30.372 29.700 0.023 0.000 1.229 80 E HN 0.175 nan 8.360 nan 0.000 0.422 81 P HA -0.090 nan 4.420 nan 0.000 0.273 81 P C -0.011 177.302 177.300 0.022 0.000 1.252 81 P CA 0.226 63.333 63.100 0.012 0.000 0.809 81 P CB 0.551 32.258 31.700 0.011 0.000 1.017 82 Q N -0.576 119.237 119.800 0.022 0.000 2.674 82 Q HA -0.016 4.325 4.340 0.002 0.000 0.357 82 Q C 1.494 177.515 176.000 0.035 0.000 1.089 82 Q CA -0.135 55.687 55.803 0.031 0.000 0.577 82 Q CB -0.180 28.573 28.738 0.027 0.000 4.433 82 Q HN 0.262 nan 8.270 nan 0.000 0.364 83 Q N 0.738 120.556 119.800 0.030 0.000 1.615 83 Q HA -0.051 4.290 4.340 0.002 0.000 0.457 83 Q C 0.106 176.118 176.000 0.021 0.000 0.949 83 Q CA 1.249 57.070 55.803 0.030 0.000 0.901 83 Q CB -0.347 28.407 28.738 0.025 0.000 0.929 83 Q HN 0.712 nan 8.270 nan 0.000 0.395 84 N N -0.330 118.378 118.700 0.013 0.000 2.890 84 N HA -0.090 4.651 4.740 0.002 0.000 0.257 84 N C -2.386 173.131 175.510 0.011 0.000 1.111 84 N CA 0.394 53.447 53.050 0.004 0.000 0.669 84 N CB -0.875 37.610 38.487 -0.003 0.000 0.950 84 N HN 0.076 nan 8.380 nan 0.000 0.568 85 P HA -0.083 nan 4.420 nan 0.000 0.223 85 P C 0.038 177.351 177.300 0.021 0.000 1.140 85 P CA 1.251 64.361 63.100 0.016 0.000 0.783 85 P CB 0.116 31.818 31.700 0.003 0.000 0.759 86 D N -1.046 119.364 120.400 0.016 0.000 2.643 86 D HA 0.160 4.801 4.640 0.002 0.000 0.244 86 D C 0.458 176.772 176.300 0.023 0.000 1.257 86 D CA 0.153 54.168 54.000 0.025 0.000 0.831 86 D CB 0.308 41.117 40.800 0.015 0.000 1.043 86 D HN -0.027 nan 8.370 nan 0.000 0.488 87 R N 1.000 121.514 120.500 0.022 0.000 2.621 87 R HA 0.121 4.462 4.340 0.002 0.000 0.187 87 R C -2.733 173.576 176.300 0.015 0.000 1.340 87 R CA -0.582 55.525 56.100 0.012 0.000 1.251 87 R CB 0.873 31.149 30.300 -0.040 0.000 1.465 87 R HN 0.135 nan 8.270 nan 0.000 0.763 88 P HA 0.220 nan 4.420 nan 0.000 0.297 88 P C 0.013 177.300 177.300 -0.022 0.000 1.303 88 P CA -0.395 62.717 63.100 0.020 0.000 0.753 88 P CB 0.979 32.710 31.700 0.052 0.000 1.281 89 V N 1.434 121.291 119.914 -0.096 0.000 2.455 89 V HA 0.144 4.265 4.120 0.002 0.000 0.273 89 V C -1.956 174.050 176.094 -0.147 0.000 1.045 89 V CA -1.274 60.883 62.300 -0.239 0.000 0.976 89 V CB -0.071 31.348 31.823 -0.674 0.000 0.993 89 V HN 0.514 nan 8.190 nan 0.000 0.475 90 P HA -0.024 nan 4.420 nan 0.000 0.262 90 P C -0.612 176.717 177.300 0.049 0.000 1.182 90 P CA 0.141 63.250 63.100 0.016 0.000 0.761 90 P CB 0.145 31.844 31.700 -0.001 0.000 0.795 91 F N 4.977 124.921 119.950 -0.010 0.000 2.421 91 F HA 0.254 4.782 4.527 0.002 0.000 0.358 91 F C 0.025 175.850 175.800 0.043 0.000 1.115 91 F CA -0.435 57.581 58.000 0.027 0.000 1.160 91 F CB 0.254 39.277 39.000 0.038 0.000 1.123 91 F HN 0.118 nan 8.300 nan 0.000 0.508 92 I N 7.958 128.407 120.570 -0.202 0.000 2.331 92 I HA 0.319 4.490 4.170 0.002 0.000 0.292 92 I C -0.043 175.970 176.117 -0.174 0.000 0.998 92 I CA -0.603 60.653 61.300 -0.074 0.000 1.267 92 I CB 1.036 39.078 38.000 0.069 0.000 1.386 92 I HN 0.480 nan 8.210 nan 0.000 0.476 93 I N 4.604 125.099 120.570 -0.124 0.000 2.465 93 I HA 0.553 4.724 4.170 0.002 0.000 0.291 93 I C 0.425 176.258 176.117 -0.473 0.000 1.014 93 I CA -0.541 60.657 61.300 -0.171 0.000 1.093 93 I CB 2.338 40.371 38.000 0.056 0.000 1.267 93 I HN 0.637 nan 8.210 nan 0.000 0.431 94 G N 4.915 113.234 108.800 -0.802 0.000 2.415 94 G HA2 0.624 4.585 3.960 0.002 0.000 0.327 94 G HA3 0.624 4.585 3.960 0.002 0.000 0.327 94 G C -1.093 173.600 174.900 -0.345 0.000 1.182 94 G CA -0.378 44.148 45.100 -0.956 0.000 0.924 94 G HN 0.325 nan 8.290 nan 0.000 0.470 95 V N 1.490 121.292 119.914 -0.187 0.000 2.376 95 V HA 0.717 4.838 4.120 0.002 0.000 0.287 95 V C 0.412 176.467 176.094 -0.065 0.000 1.015 95 V CA -0.638 61.614 62.300 -0.079 0.000 0.834 95 V CB 0.724 32.527 31.823 -0.034 0.000 1.001 95 V HN 1.098 nan 8.190 nan 0.000 0.428 96 A N 3.489 126.264 122.820 -0.074 0.000 2.313 96 A HA 1.090 5.411 4.320 0.002 0.000 0.323 96 A C 0.256 177.634 177.584 -0.343 0.000 1.133 96 A CA -0.199 51.773 52.037 -0.108 0.000 0.847 96 A CB 1.875 20.895 19.000 0.033 0.000 1.308 96 A HN 1.861 nan 8.150 nan 0.000 0.475 97 G N -1.115 107.466 108.800 -0.365 0.000 2.345 97 G HA2 0.503 4.464 3.960 0.002 0.000 0.310 97 G HA3 0.503 4.464 3.960 0.002 0.000 0.310 97 G C -0.186 174.603 174.900 -0.185 0.000 1.476 97 G CA 0.095 44.894 45.100 -0.502 0.000 0.978 97 G HN 1.647 nan 8.290 nan 0.000 0.656 98 S N -1.570 114.061 115.700 -0.115 0.000 2.580 98 S HA 0.398 4.869 4.470 0.002 0.000 0.261 98 S C 1.045 175.692 174.600 0.077 0.000 1.366 98 S CA 0.112 58.314 58.200 0.004 0.000 0.996 98 S CB 0.713 63.962 63.200 0.083 0.000 0.902 98 S HN 1.415 nan 8.310 nan 0.000 0.566 99 V N 2.958 122.945 119.914 0.122 0.000 2.655 99 V HA 0.437 4.558 4.120 0.002 0.000 0.300 99 V C 1.190 177.474 176.094 0.315 0.000 1.044 99 V CA 0.938 63.360 62.300 0.204 0.000 1.095 99 V CB 0.046 31.991 31.823 0.204 0.000 0.952 99 V HN 1.611 nan 8.190 nan 0.000 0.485 100 A N 3.876 126.879 122.820 0.306 0.000 2.887 100 A HA -0.147 4.174 4.320 0.002 0.000 0.257 100 A C 1.140 178.970 177.584 0.410 0.000 1.372 100 A CA 0.956 53.205 52.037 0.353 0.000 0.879 100 A CB -1.841 17.445 19.000 0.477 0.000 1.082 100 A HN 1.247 nan 8.150 nan 0.000 0.703 101 V N -1.143 118.961 119.914 0.316 0.000 3.650 101 V HA 0.469 4.590 4.120 0.002 0.000 0.271 101 V C 1.749 178.007 176.094 0.273 0.000 1.281 101 V CA 2.145 64.672 62.300 0.379 0.000 1.120 101 V CB 0.200 32.139 31.823 0.195 0.000 0.856 101 V HN 2.419 nan 8.190 nan 0.000 0.443 102 G N 0.186 109.087 108.800 0.169 0.000 2.148 102 G HA2 -0.232 3.729 3.960 0.002 0.000 0.203 102 G HA3 -0.232 3.729 3.960 0.002 0.000 0.203 102 G C 0.747 175.686 174.900 0.066 0.000 0.993 102 G CA 0.438 45.595 45.100 0.094 0.000 0.661 102 G HN 0.450 nan 8.290 nan 0.000 0.518 103 K N 1.100 121.534 120.400 0.056 0.000 2.015 103 K HA -0.195 4.126 4.320 0.002 0.000 0.216 103 K C 2.922 179.547 176.600 0.041 0.000 1.052 103 K CA 2.267 58.574 56.287 0.033 0.000 0.937 103 K CB -0.443 32.067 32.500 0.017 0.000 0.719 103 K HN 0.700 nan 8.250 nan 0.000 0.446 104 S N 0.685 116.410 115.700 0.041 0.000 2.387 104 S HA -0.198 4.273 4.470 0.002 0.000 0.230 104 S C 2.111 176.721 174.600 0.016 0.000 1.035 104 S CA 1.989 60.209 58.200 0.033 0.000 1.014 104 S CB -0.901 62.316 63.200 0.028 0.000 0.836 104 S HN 0.236 nan 8.310 nan 0.000 0.466 105 T N 2.097 116.655 114.554 0.007 0.000 2.701 105 T HA -0.072 4.279 4.350 0.002 0.000 0.263 105 T C 2.070 176.769 174.700 -0.002 0.000 1.040 105 T CA 1.918 64.005 62.100 -0.021 0.000 1.147 105 T CB -1.098 67.747 68.868 -0.037 0.000 0.865 105 T HN 0.566 nan 8.240 nan 0.000 0.426 106 T N 1.994 116.592 114.554 0.074 0.000 2.720 106 T HA -0.089 4.262 4.350 0.002 0.000 0.268 106 T C 2.319 177.104 174.700 0.143 0.000 1.037 106 T CA 1.294 63.510 62.100 0.194 0.000 1.144 106 T CB -0.525 68.461 68.868 0.196 0.000 0.864 106 T HN 0.430 nan 8.240 nan 0.000 0.444 107 A N 1.428 124.294 122.820 0.075 0.000 1.898 107 A HA -0.043 4.278 4.320 0.002 0.000 0.216 107 A C 2.382 179.988 177.584 0.037 0.000 1.181 107 A CA 1.204 53.274 52.037 0.056 0.000 0.620 107 A CB -0.427 18.598 19.000 0.043 0.000 0.819 107 A HN 0.382 nan 8.150 nan 0.000 0.442 108 R N -0.668 119.842 120.500 0.016 0.000 2.081 108 R HA -0.070 4.270 4.340 0.002 0.000 0.235 108 R C 2.059 178.341 176.300 -0.029 0.000 1.131 108 R CA 1.422 57.519 56.100 -0.004 0.000 0.960 108 R CB -0.510 29.780 30.300 -0.017 0.000 0.856 108 R HN 0.390 nan 8.270 nan 0.000 0.436 109 V N 1.350 121.222 119.914 -0.070 0.000 2.261 109 V HA -0.240 3.881 4.120 0.002 0.000 0.246 109 V C 2.219 178.277 176.094 -0.060 0.000 1.047 109 V CA 1.534 63.745 62.300 -0.147 0.000 1.015 109 V CB -0.484 31.094 31.823 -0.408 0.000 0.642 109 V HN 0.232 nan 8.190 nan 0.000 0.446 110 L N 0.156 121.399 121.223 0.033 0.000 2.013 110 L HA -0.256 4.085 4.340 0.002 0.000 0.212 110 L C 2.564 179.443 176.870 0.014 0.000 1.073 110 L CA 2.434 57.315 54.840 0.068 0.000 0.753 110 L CB -0.880 41.235 42.059 0.093 0.000 0.890 110 L HN 0.463 nan 8.230 nan 0.000 0.432 111 Q N -1.110 118.701 119.800 0.017 0.000 2.124 111 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 111 Q C 2.055 178.067 176.000 0.021 0.000 0.977 111 Q CA 1.702 57.518 55.803 0.022 0.000 0.850 111 Q CB -0.145 28.611 28.738 0.030 0.000 0.901 111 Q HN 0.639 nan 8.270 nan 0.000 0.429 112 A N 0.920 123.743 122.820 0.006 0.000 1.873 112 A HA -0.138 4.183 4.320 0.002 0.000 0.215 112 A C 2.066 179.664 177.584 0.023 0.000 1.186 112 A CA 1.202 53.242 52.037 0.006 0.000 0.616 112 A CB -0.670 18.316 19.000 -0.023 0.000 0.823 112 A HN 0.432 nan 8.150 nan 0.000 0.442 113 L N -0.539 120.691 121.223 0.011 0.000 1.994 113 L HA -0.182 4.158 4.340 0.002 0.000 0.208 113 L C 2.599 179.500 176.870 0.051 0.000 1.071 113 L CA 1.244 56.100 54.840 0.026 0.000 0.745 113 L CB -0.734 41.329 42.059 0.007 0.000 0.892 113 L HN 0.357 nan 8.230 nan 0.000 0.431 114 L N -0.210 121.019 121.223 0.011 0.000 2.083 114 L HA -0.197 4.144 4.340 0.002 0.000 0.209 114 L C 2.843 179.809 176.870 0.160 0.000 1.083 114 L CA 1.158 56.020 54.840 0.036 0.000 0.752 114 L CB -0.799 41.226 42.059 -0.057 0.000 0.899 114 L HN 0.274 nan 8.230 nan 0.000 0.433 115 A N -0.182 122.713 122.820 0.125 0.000 1.968 115 A HA -0.152 4.169 4.320 0.002 0.000 0.217 115 A C 2.127 179.834 177.584 0.204 0.000 1.169 115 A CA 0.805 52.932 52.037 0.149 0.000 0.638 115 A CB -0.366 18.688 19.000 0.091 0.000 0.812 115 A HN 0.271 nan 8.150 nan 0.000 0.446 116 R N -1.145 119.468 120.500 0.187 0.000 3.732 116 R HA 0.087 4.428 4.340 0.002 0.000 0.258 116 R C -0.887 175.609 176.300 0.326 0.000 1.661 116 R CA -0.417 55.812 56.100 0.215 0.000 1.424 116 R CB -0.194 30.184 30.300 0.130 0.000 1.308 116 R HN 0.563 nan 8.270 nan 0.000 0.634 117 W N 0.377 121.739 121.300 0.103 0.000 2.578 117 W HA 0.167 4.827 4.660 0.001 0.000 0.346 117 W C 0.540 177.050 176.519 -0.014 0.000 1.075 117 W CA -1.470 55.868 57.345 -0.011 0.000 1.233 117 W CB 1.187 30.541 29.460 -0.177 0.000 1.358 117 W HN 0.273 nan 8.180 nan 0.000 0.574 118 D N -0.084 120.083 120.400 -0.389 0.000 2.172 118 D HA -0.327 4.313 4.640 0.002 0.000 0.196 118 D C 1.581 177.539 176.300 -0.569 0.000 0.999 118 D CA 2.190 55.872 54.000 -0.529 0.000 0.856 118 D CB -0.683 39.814 40.800 -0.506 0.000 0.934 118 D HN 0.722 nan 8.370 nan 0.000 0.453 119 H N -0.881 117.831 119.070 -0.597 0.000 2.489 119 H HA -0.081 4.475 4.556 0.001 0.000 0.293 119 H C 0.131 175.371 175.328 -0.147 0.000 1.066 119 H CA 0.861 56.702 56.048 -0.345 0.000 1.305 119 H CB -0.303 29.346 29.762 -0.187 0.000 1.386 119 H HN 0.232 nan 8.280 nan 0.000 0.551 120 H N -1.404 117.736 119.070 0.117 0.000 2.750 120 H HA -0.069 4.488 4.556 0.001 0.000 0.327 120 H C -2.474 172.926 175.328 0.121 0.000 1.199 120 H CA -0.089 56.021 56.048 0.103 0.000 1.149 120 H CB -2.051 27.747 29.762 0.060 0.000 1.543 120 H HN 0.483 nan 8.280 nan 0.000 0.427 121 P HA 0.115 nan 4.420 nan 0.000 0.271 121 P C 0.495 177.889 177.300 0.157 0.000 1.218 121 P CA -0.303 62.918 63.100 0.202 0.000 0.780 121 P CB 0.673 32.496 31.700 0.205 0.000 0.901 122 R N 2.367 122.944 120.500 0.129 0.000 2.272 122 R HA 0.272 4.613 4.340 0.002 0.000 0.334 122 R C -1.184 175.169 176.300 0.088 0.000 1.117 122 R CA -0.105 56.050 56.100 0.091 0.000 0.966 122 R CB -0.582 29.755 30.300 0.063 0.000 1.049 122 R HN 0.191 nan 8.270 nan 0.000 0.477 123 V N 5.524 125.489 119.914 0.084 0.000 2.294 123 V HA 0.212 4.333 4.120 0.002 0.000 0.272 123 V C -0.278 175.858 176.094 0.070 0.000 1.027 123 V CA -0.698 61.650 62.300 0.080 0.000 0.823 123 V CB 0.988 32.858 31.823 0.077 0.000 1.030 123 V HN 0.763 nan 8.190 nan 0.000 0.457 124 D N 3.517 123.963 120.400 0.077 0.000 2.225 124 D HA 0.532 5.173 4.640 0.002 0.000 0.249 124 D C -0.557 175.802 176.300 0.099 0.000 1.052 124 D CA -0.287 53.765 54.000 0.086 0.000 0.909 124 D CB 2.749 43.609 40.800 0.100 0.000 1.186 124 D HN 0.367 nan 8.370 nan 0.000 0.431 125 L N 1.957 123.241 121.223 0.101 0.000 2.381 125 L HA 0.504 4.845 4.340 0.002 0.000 0.274 125 L C -1.527 175.419 176.870 0.128 0.000 0.988 125 L CA -0.604 54.297 54.840 0.102 0.000 0.824 125 L CB 1.845 43.949 42.059 0.074 0.000 1.263 125 L HN 0.090 nan 8.230 nan 0.000 0.410 126 V N 3.311 123.318 119.914 0.154 0.000 2.638 126 V HA 0.645 4.766 4.120 0.002 0.000 0.306 126 V C -0.056 176.131 176.094 0.154 0.000 1.052 126 V CA -0.237 62.166 62.300 0.171 0.000 0.885 126 V CB 2.324 34.313 31.823 0.277 0.000 0.999 126 V HN 0.919 nan 8.190 nan 0.000 0.424 127 T N -0.593 114.042 114.554 0.136 0.000 2.929 127 T HA 0.309 4.660 4.350 0.002 0.000 0.284 127 T C 1.090 175.901 174.700 0.185 0.000 1.014 127 T CA 0.181 62.364 62.100 0.137 0.000 1.051 127 T CB 1.488 70.435 68.868 0.132 0.000 1.028 127 T HN 0.830 nan 8.240 nan 0.000 0.485 128 T N -1.389 113.275 114.554 0.183 0.000 3.163 128 T HA -0.017 4.334 4.350 0.002 0.000 0.260 128 T C 1.036 175.926 174.700 0.317 0.000 1.156 128 T CA 0.383 62.649 62.100 0.277 0.000 1.072 128 T CB -0.494 68.395 68.868 0.035 0.000 0.937 128 T HN 0.568 nan 8.240 nan 0.000 0.528 129 D N 2.521 123.004 120.400 0.137 0.000 2.116 129 D HA -0.069 4.572 4.640 0.002 0.000 0.193 129 D C 2.310 178.516 176.300 -0.157 0.000 0.998 129 D CA 1.667 55.597 54.000 -0.117 0.000 0.836 129 D CB -0.949 39.761 40.800 -0.150 0.000 0.951 129 D HN 0.591 nan 8.370 nan 0.000 0.449 130 G N -1.328 107.430 108.800 -0.070 0.000 2.708 130 G HA2 -0.173 3.788 3.960 0.002 0.000 0.210 130 G HA3 -0.173 3.788 3.960 0.002 0.000 0.210 130 G C 0.813 175.468 174.900 -0.408 0.000 1.141 130 G CA -0.031 44.946 45.100 -0.206 0.000 0.788 130 G HN 0.225 nan 8.290 nan 0.000 0.531 131 F N 0.051 119.977 119.950 -0.040 0.000 2.641 131 F HA 0.442 4.970 4.527 0.001 0.000 0.302 131 F C 1.096 176.831 175.800 -0.109 0.000 1.098 131 F CA -0.637 57.336 58.000 -0.045 0.000 1.318 131 F CB 0.273 39.275 39.000 0.004 0.000 1.035 131 F HN -0.100 nan 8.300 nan 0.000 0.551 132 L N -0.672 120.482 121.223 -0.115 0.000 2.476 132 L HA 0.117 4.458 4.340 0.002 0.000 0.255 132 L C -0.132 176.586 176.870 -0.253 0.000 1.218 132 L CA -0.368 54.245 54.840 -0.378 0.000 0.819 132 L CB 0.375 42.145 42.059 -0.481 0.000 1.119 132 L HN 0.017 nan 8.230 nan 0.000 0.485 133 Y N 0.636 120.872 120.300 -0.107 0.000 2.301 133 Y HA 0.210 4.761 4.550 0.002 0.000 0.328 133 Y C -1.804 174.058 175.900 -0.063 0.000 1.242 133 Y CA -1.858 56.212 58.100 -0.051 0.000 1.323 133 Y CB 0.424 38.859 38.460 -0.041 0.000 1.266 133 Y HN 0.369 nan 8.280 nan 0.000 0.527 134 P HA -0.002 nan 4.420 nan 0.000 0.269 134 P C -0.076 177.233 177.300 0.014 0.000 1.215 134 P CA 0.059 63.183 63.100 0.040 0.000 0.780 134 P CB 0.701 32.418 31.700 0.028 0.000 0.898 135 N N 1.454 120.132 118.700 -0.037 0.000 2.094 135 N HA -0.216 4.525 4.740 0.002 0.000 0.191 135 N C 1.732 177.223 175.510 -0.032 0.000 1.023 135 N CA 1.969 54.989 53.050 -0.051 0.000 0.857 135 N CB -1.145 37.297 38.487 -0.075 0.000 1.013 135 N HN 0.433 nan 8.380 nan 0.000 0.426 136 A N 0.951 123.754 122.820 -0.029 0.000 1.892 136 A HA -0.215 4.106 4.320 0.002 0.000 0.218 136 A C 2.242 179.804 177.584 -0.036 0.000 1.188 136 A CA 2.028 54.048 52.037 -0.028 0.000 0.631 136 A CB -0.656 18.329 19.000 -0.026 0.000 0.822 136 A HN 0.338 nan 8.150 nan 0.000 0.447 137 E N -0.674 119.507 120.200 -0.031 0.000 2.150 137 E HA -0.108 4.243 4.350 0.002 0.000 0.193 137 E C 1.678 178.218 176.600 -0.100 0.000 0.985 137 E CA 0.766 57.121 56.400 -0.074 0.000 0.814 137 E CB -0.292 29.371 29.700 -0.062 0.000 0.752 137 E HN 0.339 nan 8.360 nan 0.000 0.466 138 L N 0.636 121.836 121.223 -0.039 0.000 2.056 138 L HA -0.037 4.304 4.340 0.002 0.000 0.207 138 L C 2.317 179.158 176.870 -0.048 0.000 1.078 138 L CA 1.698 56.520 54.840 -0.030 0.000 0.749 138 L CB -0.898 41.157 42.059 -0.006 0.000 0.901 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 Q N -1.423 118.350 119.800 -0.045 0.000 2.167 139 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 139 Q C 2.382 178.355 176.000 -0.045 0.000 0.970 139 Q CA 1.013 56.790 55.803 -0.043 0.000 0.855 139 Q CB 0.017 28.735 28.738 -0.033 0.000 0.911 139 Q HN 0.253 nan 8.270 nan 0.000 0.438 140 R N 0.583 121.049 120.500 -0.057 0.000 2.070 140 R HA -0.098 4.242 4.340 0.002 0.000 0.233 140 R C 1.715 177.975 176.300 -0.067 0.000 1.137 140 R CA 1.488 57.551 56.100 -0.062 0.000 0.945 140 R CB -0.012 30.242 30.300 -0.077 0.000 0.845 140 R HN 0.231 nan 8.270 nan 0.000 0.430 141 R N 0.229 120.676 120.500 -0.089 0.000 2.323 141 R HA 0.010 4.351 4.340 0.002 0.000 0.198 141 R C 0.294 176.562 176.300 -0.053 0.000 0.988 141 R CA 0.387 56.437 56.100 -0.083 0.000 1.041 141 R CB -0.337 29.892 30.300 -0.119 0.000 0.926 141 R HN 0.239 nan 8.270 nan 0.000 0.476 142 N N 0.260 118.933 118.700 -0.045 0.000 2.780 142 N HA -0.150 4.591 4.740 0.002 0.000 0.247 142 N C -0.464 175.029 175.510 -0.028 0.000 1.076 142 N CA 0.406 53.438 53.050 -0.029 0.000 0.688 142 N CB -0.994 37.481 38.487 -0.021 0.000 0.957 142 N HN 0.284 nan 8.380 nan 0.000 0.551 143 L N -0.732 120.471 121.223 -0.033 0.000 3.014 143 L HA 0.260 4.601 4.340 0.002 0.000 0.263 143 L C 1.467 178.326 176.870 -0.018 0.000 1.207 143 L CA -0.506 54.322 54.840 -0.021 0.000 1.017 143 L CB 0.016 42.074 42.059 -0.001 0.000 1.360 143 L HN 0.230 nan 8.230 nan 0.000 0.560 144 M N -0.255 119.302 119.600 -0.072 0.000 2.623 144 M HA -0.103 4.378 4.480 0.002 0.000 0.258 144 M C 1.013 177.212 176.300 -0.169 0.000 1.067 144 M CA 1.447 56.670 55.300 -0.129 0.000 1.068 144 M CB -0.810 31.662 32.600 -0.214 0.000 1.409 144 M HN 0.288 nan 8.290 nan 0.000 0.504 145 H N -0.884 118.245 119.070 0.097 0.000 2.510 145 H HA 0.346 4.903 4.556 0.001 0.000 0.266 145 H C 0.516 175.888 175.328 0.072 0.000 1.146 145 H CA 0.004 56.120 56.048 0.113 0.000 0.993 145 H CB 0.595 30.402 29.762 0.075 0.000 1.727 145 H HN 0.181 nan 8.280 nan 0.000 0.590 146 R N 0.357 120.951 120.500 0.157 0.000 2.549 146 R HA 0.096 4.436 4.340 0.002 0.000 0.399 146 R C 0.270 176.789 176.300 0.366 0.000 0.964 146 R CA -0.320 55.856 56.100 0.128 0.000 1.173 146 R CB 1.106 31.295 30.300 -0.185 0.000 1.535 146 R HN 0.030 nan 8.270 nan 0.000 0.551 147 K N 0.864 121.408 120.400 0.239 0.000 2.430 147 K HA 0.093 4.414 4.320 0.002 0.000 0.280 147 K C 0.894 177.580 176.600 0.144 0.000 1.063 147 K CA 1.419 57.771 56.287 0.108 0.000 1.071 147 K CB 0.040 32.599 32.500 0.098 0.000 0.899 147 K HN 0.403 nan 8.250 nan 0.000 0.473 148 G N 3.704 112.528 108.800 0.040 0.000 2.316 148 G HA2 -0.227 3.734 3.960 0.002 0.000 0.203 148 G HA3 -0.227 3.734 3.960 0.002 0.000 0.203 148 G C -0.179 174.860 174.900 0.232 0.000 0.999 148 G CA -0.556 44.626 45.100 0.136 0.000 0.649 148 G HN 0.490 nan 8.290 nan 0.000 0.489 149 F N 1.569 121.603 119.950 0.141 0.000 2.444 149 F HA 0.455 4.983 4.527 0.002 0.000 0.331 149 F C -0.281 175.667 175.800 0.248 0.000 1.167 149 F CA -1.109 56.978 58.000 0.145 0.000 1.262 149 F CB 0.689 39.739 39.000 0.084 0.000 1.196 149 F HN -0.150 nan 8.300 nan 0.000 0.583 150 P HA -0.249 nan 4.420 nan 0.000 0.216 150 P C 1.324 178.818 177.300 0.325 0.000 1.157 150 P CA 2.011 65.274 63.100 0.271 0.000 0.880 150 P CB -0.055 31.739 31.700 0.157 0.000 0.791 151 E N -0.029 120.342 120.200 0.284 0.000 2.409 151 E HA -0.101 4.250 4.350 0.002 0.000 0.198 151 E C 1.274 178.050 176.600 0.294 0.000 1.024 151 E CA 1.375 57.924 56.400 0.248 0.000 0.861 151 E CB -0.924 28.875 29.700 0.166 0.000 0.788 151 E HN 0.325 nan 8.360 nan 0.000 0.521 152 S N -0.776 115.073 115.700 0.249 0.000 2.631 152 S HA 0.064 4.535 4.470 0.002 0.000 0.217 152 S C -0.036 174.474 174.600 -0.150 0.000 0.958 152 S CA -0.573 57.691 58.200 0.107 0.000 0.920 152 S CB -0.529 62.640 63.200 -0.052 0.000 0.776 152 S HN 0.182 nan 8.310 nan 0.000 0.517 153 Y N 1.399 121.671 120.300 -0.046 0.000 2.468 153 Y HA 0.505 5.056 4.550 0.002 0.000 0.342 153 Y C 0.316 175.901 175.900 -0.525 0.000 1.021 153 Y CA -1.613 56.317 58.100 -0.283 0.000 1.079 153 Y CB 0.795 39.189 38.460 -0.110 0.000 1.226 153 Y HN 0.046 nan 8.280 nan 0.000 0.460 154 N N 2.687 121.045 118.700 -0.570 0.000 2.739 154 N HA 0.063 4.804 4.740 0.002 0.000 0.266 154 N C 0.599 176.087 175.510 -0.035 0.000 1.168 154 N CA 0.179 52.997 53.050 -0.386 0.000 1.055 154 N CB 0.076 38.405 38.487 -0.265 0.000 1.393 154 N HN 0.728 nan 8.380 nan 0.000 0.514 155 R N 1.229 121.731 120.500 0.004 0.000 2.152 155 R HA -0.011 4.330 4.340 0.002 0.000 0.232 155 R C 1.825 178.105 176.300 -0.033 0.000 1.117 155 R CA 1.027 57.107 56.100 -0.034 0.000 0.981 155 R CB 0.184 30.473 30.300 -0.018 0.000 0.870 155 R HN 0.431 nan 8.270 nan 0.000 0.451 156 R N 0.247 120.765 120.500 0.029 0.000 2.073 156 R HA -0.109 4.232 4.340 0.002 0.000 0.234 156 R C 2.347 178.672 176.300 0.042 0.000 1.134 156 R CA 1.573 57.696 56.100 0.038 0.000 0.952 156 R CB -0.352 29.991 30.300 0.073 0.000 0.850 156 R HN 0.215 nan 8.270 nan 0.000 0.433 157 A N 1.187 124.059 122.820 0.086 0.000 1.877 157 A HA -0.186 4.135 4.320 0.002 0.000 0.216 157 A C 2.064 179.683 177.584 0.058 0.000 1.186 157 A CA 1.266 53.402 52.037 0.165 0.000 0.620 157 A CB -0.643 18.531 19.000 0.289 0.000 0.822 157 A HN 0.283 nan 8.150 nan 0.000 0.443 158 L N -1.072 119.997 121.223 -0.256 0.000 2.013 158 L HA -0.194 4.147 4.340 0.002 0.000 0.212 158 L C 2.400 179.071 176.870 -0.332 0.000 1.073 158 L CA 2.966 57.291 54.840 -0.857 0.000 0.753 158 L CB -0.606 41.000 42.059 -0.755 0.000 0.890 158 L HN 0.451 nan 8.230 nan 0.000 0.432 159 M N -0.563 118.938 119.600 -0.166 0.000 2.132 159 M HA -0.158 4.323 4.480 0.002 0.000 0.263 159 M C 2.446 178.731 176.300 -0.024 0.000 1.065 159 M CA 1.651 56.898 55.300 -0.089 0.000 1.122 159 M CB -0.544 32.013 32.600 -0.072 0.000 1.365 159 M HN 0.198 nan 8.290 nan 0.000 0.411 160 R N -1.271 119.242 120.500 0.021 0.000 2.103 160 R HA -0.202 4.139 4.340 0.002 0.000 0.242 160 R C 2.156 178.517 176.300 0.102 0.000 1.142 160 R CA 2.017 58.155 56.100 0.063 0.000 0.960 160 R CB -0.679 29.680 30.300 0.099 0.000 0.858 160 R HN 0.472 nan 8.270 nan 0.000 0.439 161 F N 0.746 120.693 119.950 -0.005 0.000 2.026 161 F HA -0.242 4.285 4.527 0.001 0.000 0.296 161 F C 2.065 177.874 175.800 0.015 0.000 1.133 161 F CA 1.667 59.696 58.000 0.047 0.000 1.188 161 F CB -0.707 38.362 39.000 0.115 0.000 0.968 161 F HN -0.257 nan 8.300 nan 0.000 0.476 162 V N -0.017 119.851 119.914 -0.076 0.000 2.332 162 V HA -0.343 3.778 4.120 0.002 0.000 0.248 162 V C 2.350 178.347 176.094 -0.162 0.000 1.055 162 V CA 2.389 64.582 62.300 -0.177 0.000 1.038 162 V CB -1.362 30.460 31.823 -0.002 0.000 0.651 162 V HN 0.488 nan 8.190 nan 0.000 0.450 163 T N -0.542 113.953 114.554 -0.097 0.000 2.684 163 T HA -0.238 4.113 4.350 0.002 0.000 0.267 163 T C 2.174 176.817 174.700 -0.095 0.000 1.036 163 T CA 2.024 64.080 62.100 -0.073 0.000 1.148 163 T CB -0.368 68.474 68.868 -0.042 0.000 0.863 163 T HN 0.552 nan 8.240 nan 0.000 0.436 164 S N 0.360 115.992 115.700 -0.113 0.000 2.365 164 S HA -0.138 4.333 4.470 0.002 0.000 0.225 164 S C 2.161 176.665 174.600 -0.162 0.000 1.039 164 S CA 1.541 59.668 58.200 -0.122 0.000 1.033 164 S CB -0.600 62.534 63.200 -0.111 0.000 0.887 164 S HN 0.291 nan 8.310 nan 0.000 0.447 165 V N 1.562 121.315 119.914 -0.267 0.000 2.343 165 V HA -0.100 4.021 4.120 0.002 0.000 0.247 165 V C 2.543 178.558 176.094 -0.132 0.000 1.051 165 V CA 2.170 64.330 62.300 -0.234 0.000 1.036 165 V CB -0.585 31.012 31.823 -0.378 0.000 0.654 165 V HN 0.511 nan 8.190 nan 0.000 0.451 166 K N 0.437 120.763 120.400 -0.124 0.000 2.296 166 K HA -0.070 4.251 4.320 0.002 0.000 0.200 166 K C 1.997 178.545 176.600 -0.087 0.000 1.048 166 K CA 1.072 57.301 56.287 -0.097 0.000 0.966 166 K CB -0.056 32.398 32.500 -0.077 0.000 0.754 166 K HN 0.595 nan 8.250 nan 0.000 0.466 167 S N -0.861 114.798 115.700 -0.068 0.000 2.650 167 S HA 0.113 4.584 4.470 0.002 0.000 0.219 167 S C 1.084 175.659 174.600 -0.042 0.000 0.960 167 S CA 0.358 58.532 58.200 -0.044 0.000 0.925 167 S CB 0.168 63.347 63.200 -0.034 0.000 0.775 167 S HN 0.444 nan 8.310 nan 0.000 0.525 168 G N 1.467 110.239 108.800 -0.047 0.000 2.132 168 G HA2 -0.272 3.689 3.960 0.002 0.000 0.234 168 G HA3 -0.272 3.689 3.960 0.002 0.000 0.234 168 G C 0.126 175.016 174.900 -0.017 0.000 0.989 168 G CA 0.101 45.185 45.100 -0.026 0.000 0.676 168 G HN 1.414 nan 8.290 nan 0.000 0.522 169 S N -0.405 115.272 115.700 -0.037 0.000 2.573 169 S HA 0.321 4.792 4.470 0.002 0.000 0.277 169 S C 1.062 175.674 174.600 0.021 0.000 1.346 169 S CA 0.464 58.631 58.200 -0.056 0.000 1.034 169 S CB 1.328 64.455 63.200 -0.123 0.000 0.879 169 S HN 0.144 nan 8.310 nan 0.000 0.528 170 D N 0.630 121.045 120.400 0.025 0.000 2.178 170 D HA 0.068 4.709 4.640 0.002 0.000 0.202 170 D C 0.244 176.780 176.300 0.393 0.000 0.974 170 D CA 1.604 55.750 54.000 0.243 0.000 0.841 170 D CB -0.127 40.819 40.800 0.244 0.000 0.953 170 D HN 0.832 nan 8.370 nan 0.000 0.478 171 Y N -2.309 118.065 120.300 0.122 0.000 2.641 171 Y HA 0.593 5.144 4.550 0.001 0.000 0.333 171 Y C -1.724 174.227 175.900 0.084 0.000 1.174 171 Y CA -1.652 56.502 58.100 0.090 0.000 1.057 171 Y CB 0.910 39.423 38.460 0.088 0.000 1.322 171 Y HN -0.138 nan 8.280 nan 0.000 0.457 172 A N 0.964 123.923 122.820 0.231 0.000 2.515 172 A HA 0.820 5.141 4.320 0.002 0.000 0.298 172 A C -1.534 176.339 177.584 0.481 0.000 1.059 172 A CA -0.714 51.465 52.037 0.237 0.000 0.698 172 A CB 1.168 20.187 19.000 0.031 0.000 1.289 172 A HN 1.031 nan 8.150 nan 0.000 0.404 173 C N 0.890 120.462 119.300 0.454 0.000 2.435 173 C HA 0.957 5.418 4.460 0.002 0.000 0.333 173 C C 0.626 175.722 174.990 0.178 0.000 1.202 173 C CA 0.035 59.243 59.018 0.318 0.000 1.830 173 C CB 0.993 28.858 27.740 0.208 0.000 2.326 173 C HN 1.231 nan 8.230 nan 0.000 0.507 174 A N 3.168 125.919 122.820 -0.115 0.000 2.449 174 A HA 0.880 5.201 4.320 0.002 0.000 0.302 174 A C -2.984 174.335 177.584 -0.442 0.000 1.048 174 A CA -1.204 50.525 52.037 -0.514 0.000 0.708 174 A CB 0.938 19.413 19.000 -0.876 0.000 1.274 174 A HN 0.620 nan 8.150 nan 0.000 0.410 175 P HA 0.379 nan 4.420 nan 0.000 0.274 175 P C -0.788 176.331 177.300 -0.303 0.000 1.260 175 P CA -0.241 62.644 63.100 -0.357 0.000 0.793 175 P CB 0.598 32.084 31.700 -0.357 0.000 1.048 176 V N 0.784 120.602 119.914 -0.160 0.000 2.540 176 V HA 0.297 4.418 4.120 0.002 0.000 0.302 176 V C -0.812 175.270 176.094 -0.021 0.000 1.035 176 V CA -0.586 61.664 62.300 -0.084 0.000 0.873 176 V CB 1.242 33.035 31.823 -0.050 0.000 0.992 176 V HN 0.394 nan 8.190 nan 0.000 0.428 177 Y N 2.950 123.170 120.300 -0.133 0.000 2.323 177 Y HA 0.567 5.118 4.550 0.001 0.000 0.331 177 Y C 0.552 176.380 175.900 -0.120 0.000 1.092 177 Y CA -0.070 57.941 58.100 -0.150 0.000 1.150 177 Y CB 1.843 40.181 38.460 -0.203 0.000 1.200 177 Y HN 0.642 nan 8.280 nan 0.000 0.472 178 S N 5.108 120.432 115.700 -0.627 0.000 2.422 178 S HA 0.225 4.696 4.470 0.002 0.000 0.308 178 S C 0.457 174.764 174.600 -0.489 0.000 1.097 178 S CA -0.528 57.450 58.200 -0.370 0.000 1.099 178 S CB 0.169 63.271 63.200 -0.164 0.000 0.976 178 S HN 0.909 nan 8.310 nan 0.000 0.471 179 H N 3.972 123.024 119.070 -0.030 0.000 2.529 179 H HA 0.009 4.566 4.556 0.002 0.000 0.277 179 H C 1.546 176.978 175.328 0.173 0.000 0.999 179 H CA 0.926 57.082 56.048 0.180 0.000 1.256 179 H CB 0.303 30.212 29.762 0.244 0.000 1.402 179 H HN 0.551 nan 8.280 nan 0.000 0.566 180 L N 0.469 121.756 121.223 0.107 0.000 2.007 180 L HA -0.108 4.233 4.340 0.002 0.000 0.205 180 L C 1.949 178.761 176.870 -0.098 0.000 1.073 180 L CA 1.742 56.565 54.840 -0.029 0.000 0.744 180 L CB -0.494 41.407 42.059 -0.265 0.000 0.898 180 L HN 0.195 nan 8.230 nan 0.000 0.435 181 H N -1.687 117.409 119.070 0.044 0.000 2.547 181 H HA -0.009 4.548 4.556 0.002 0.000 0.266 181 H C 0.269 175.585 175.328 -0.020 0.000 0.988 181 H CA 0.594 56.646 56.048 0.007 0.000 1.147 181 H CB -0.233 29.492 29.762 -0.061 0.000 1.365 181 H HN 0.506 nan 8.280 nan 0.000 0.589 182 Y N 1.047 121.257 120.300 -0.151 0.000 4.409 182 Y HA -0.330 4.220 4.550 0.001 0.000 0.228 182 Y C -0.720 174.975 175.900 -0.341 0.000 1.108 182 Y CA 0.924 58.906 58.100 -0.197 0.000 1.955 182 Y CB -1.105 37.190 38.460 -0.275 0.000 1.615 182 Y HN 0.305 nan 8.280 nan 0.000 0.665 183 D N -0.982 119.085 120.400 -0.554 0.000 2.664 183 D HA 0.428 5.069 4.640 0.002 0.000 0.292 183 D C -0.479 175.550 176.300 -0.452 0.000 1.214 183 D CA -0.396 53.351 54.000 -0.421 0.000 0.932 183 D CB 1.002 41.681 40.800 -0.203 0.000 1.420 183 D HN -0.053 nan 8.370 nan 0.000 0.471 184 I N 1.710 122.182 120.570 -0.163 0.000 2.588 184 I HA 0.180 4.350 4.170 0.002 0.000 0.283 184 I C 0.494 176.546 176.117 -0.109 0.000 1.119 184 I CA -0.094 61.154 61.300 -0.086 0.000 1.419 184 I CB 0.271 38.258 38.000 -0.021 0.000 1.394 184 I HN 0.338 nan 8.210 nan 0.000 0.562 185 I N 8.241 128.753 120.570 -0.097 0.000 2.379 185 I HA 0.138 4.308 4.170 0.002 0.000 0.290 185 I C -1.946 174.135 176.117 -0.060 0.000 1.063 185 I CA -1.585 59.671 61.300 -0.074 0.000 1.351 185 I CB 0.280 38.249 38.000 -0.051 0.000 1.410 185 I HN 0.259 nan 8.210 nan 0.000 0.505 186 P HA -0.003 nan 4.420 nan 0.000 0.261 186 P C 0.951 178.229 177.300 -0.037 0.000 1.183 186 P CA 0.681 63.752 63.100 -0.047 0.000 0.761 186 P CB 0.565 32.235 31.700 -0.051 0.000 0.785 187 G N 2.261 111.043 108.800 -0.030 0.000 2.196 187 G HA2 -0.261 3.700 3.960 0.002 0.000 0.268 187 G HA3 -0.261 3.700 3.960 0.002 0.000 0.268 187 G C 0.480 175.367 174.900 -0.023 0.000 0.975 187 G CA 0.154 45.241 45.100 -0.022 0.000 0.648 187 G HN 0.876 nan 8.290 nan 0.000 0.538 188 A N 0.316 123.117 122.820 -0.032 0.000 2.363 188 A HA 0.669 4.990 4.320 0.002 0.000 0.270 188 A C 0.381 177.940 177.584 -0.042 0.000 1.121 188 A CA 0.654 52.672 52.037 -0.032 0.000 0.800 188 A CB 0.357 19.337 19.000 -0.034 0.000 1.052 188 A HN 1.177 nan 8.150 nan 0.000 0.493 189 E N 1.577 121.759 120.200 -0.030 0.000 2.366 189 E HA 0.475 4.826 4.350 0.002 0.000 0.278 189 E C -1.228 175.363 176.600 -0.015 0.000 0.923 189 E CA -0.847 55.533 56.400 -0.033 0.000 0.761 189 E CB 1.285 30.984 29.700 -0.002 0.000 1.231 189 E HN 0.574 nan 8.360 nan 0.000 0.443 190 Q N 2.268 122.056 119.800 -0.021 0.000 2.348 190 Q HA 0.364 4.705 4.340 0.002 0.000 0.265 190 Q C -1.415 174.641 176.000 0.093 0.000 0.998 190 Q CA -0.788 55.027 55.803 0.020 0.000 0.831 190 Q CB 1.846 30.581 28.738 -0.004 0.000 1.251 190 Q HN 0.515 nan 8.270 nan 0.000 0.456 191 V N 4.550 124.528 119.914 0.107 0.000 2.383 191 V HA 0.310 4.431 4.120 0.002 0.000 0.275 191 V C -0.179 176.019 176.094 0.173 0.000 1.036 191 V CA -0.563 61.834 62.300 0.163 0.000 0.889 191 V CB 1.491 33.370 31.823 0.094 0.000 0.985 191 V HN 0.545 nan 8.190 nan 0.000 0.459 192 V N 6.889 126.952 119.914 0.248 0.000 2.384 192 V HA 0.491 4.612 4.120 0.002 0.000 0.287 192 V C 0.100 176.260 176.094 0.111 0.000 1.020 192 V CA -0.759 61.648 62.300 0.178 0.000 0.850 192 V CB 1.661 33.636 31.823 0.255 0.000 0.987 192 V HN 0.782 nan 8.190 nan 0.000 0.436 193 R N 5.625 126.112 120.500 -0.021 0.000 2.247 193 R HA 0.304 4.645 4.340 0.002 0.000 0.329 193 R C 0.312 176.266 176.300 -0.577 0.000 1.014 193 R CA -0.543 55.439 56.100 -0.197 0.000 0.907 193 R CB 0.381 30.501 30.300 -0.300 0.000 1.146 193 R HN 1.063 nan 8.270 nan 0.000 0.499 194 H N -0.373 118.737 119.070 0.067 0.000 2.000 194 H HA -0.122 4.435 4.556 0.001 0.000 0.321 194 H C -2.361 172.996 175.328 0.049 0.000 0.878 194 H CA -0.479 55.592 56.048 0.037 0.000 1.061 194 H CB -1.588 28.197 29.762 0.038 0.000 1.579 194 H HN 0.293 nan 8.280 nan 0.000 0.316 195 P HA 0.056 nan 4.420 nan 0.000 0.273 195 P C 0.992 178.347 177.300 0.092 0.000 1.250 195 P CA -0.373 62.746 63.100 0.032 0.000 0.793 195 P CB 0.904 32.627 31.700 0.039 0.000 1.011 196 D N -0.324 120.141 120.400 0.108 0.000 2.162 196 D HA 0.084 4.725 4.640 0.002 0.000 0.205 196 D C 0.697 177.079 176.300 0.138 0.000 0.964 196 D CA 1.389 55.467 54.000 0.129 0.000 0.847 196 D CB 0.259 41.145 40.800 0.144 0.000 0.988 196 D HN 0.286 nan 8.370 nan 0.000 0.480 197 I N 0.805 121.453 120.570 0.129 0.000 2.647 197 I HA 0.267 4.438 4.170 0.002 0.000 0.295 197 I C -1.192 174.995 176.117 0.117 0.000 1.078 197 I CA -1.014 60.378 61.300 0.154 0.000 1.048 197 I CB 2.974 41.059 38.000 0.141 0.000 1.239 197 I HN -0.219 nan 8.210 nan 0.000 0.421 198 L N 7.218 128.510 121.223 0.115 0.000 2.362 198 L HA 0.636 4.977 4.340 0.002 0.000 0.275 198 L C -1.199 175.718 176.870 0.079 0.000 0.998 198 L CA -0.171 54.725 54.840 0.094 0.000 0.820 198 L CB 1.620 43.724 42.059 0.075 0.000 1.270 198 L HN 0.391 nan 8.230 nan 0.000 0.415 199 I N 5.888 126.504 120.570 0.076 0.000 2.355 199 I HA 0.321 4.492 4.170 0.002 0.000 0.288 199 I C -1.032 175.116 176.117 0.052 0.000 0.999 199 I CA -0.754 60.567 61.300 0.034 0.000 1.163 199 I CB 1.730 39.752 38.000 0.037 0.000 1.316 199 I HN 0.435 nan 8.210 nan 0.000 0.454 200 L N 7.277 128.499 121.223 -0.002 0.000 2.265 200 L HA 0.402 4.743 4.340 0.002 0.000 0.289 200 L C -0.101 176.768 176.870 -0.002 0.000 1.033 200 L CA 0.153 55.027 54.840 0.056 0.000 0.814 200 L CB 1.034 43.169 42.059 0.127 0.000 1.203 200 L HN 0.566 nan 8.230 nan 0.000 0.423 201 E N 3.901 124.128 120.200 0.046 0.000 2.166 201 E HA 0.706 5.057 4.350 0.002 0.000 0.275 201 E C -0.768 175.858 176.600 0.043 0.000 0.941 201 E CA -0.525 55.894 56.400 0.031 0.000 0.784 201 E CB 1.332 31.062 29.700 0.049 0.000 1.115 201 E HN 0.856 nan 8.360 nan 0.000 0.399 202 G N 2.706 111.516 108.800 0.017 0.000 2.411 202 G HA2 0.133 4.094 3.960 0.002 0.000 0.295 202 G HA3 0.133 4.094 3.960 0.002 0.000 0.295 202 G C 0.238 175.124 174.900 -0.023 0.000 1.542 202 G CA -0.729 44.373 45.100 0.004 0.000 0.814 202 G HN 0.545 nan 8.290 nan 0.000 0.557 203 L N 0.000 121.209 121.223 -0.024 0.000 2.017 203 L HA 0.029 4.370 4.340 0.002 0.000 0.208 203 L C 1.672 178.509 176.870 -0.055 0.000 1.073 203 L CA 0.893 55.711 54.840 -0.036 0.000 0.745 203 L CB -0.045 42.007 42.059 -0.011 0.000 0.894 203 L HN 0.413 nan 8.230 nan 0.000 0.432 204 N N -0.095 118.533 118.700 -0.120 0.000 2.380 204 N HA 0.072 4.813 4.740 0.002 0.000 0.255 204 N C 1.316 176.767 175.510 -0.099 0.000 1.158 204 N CA 0.186 53.164 53.050 -0.120 0.000 0.878 204 N CB 0.971 39.356 38.487 -0.170 0.000 1.138 204 N HN 0.195 nan 8.380 nan 0.000 0.509 205 V N -1.994 117.914 119.914 -0.009 0.000 2.453 205 V HA -0.017 4.104 4.120 0.002 0.000 0.247 205 V C 1.708 177.917 176.094 0.192 0.000 1.048 205 V CA 1.112 63.488 62.300 0.127 0.000 1.049 205 V CB -0.552 31.432 31.823 0.268 0.000 0.672 205 V HN 0.197 nan 8.190 nan 0.000 0.457 206 L N 1.354 122.686 121.223 0.182 0.000 2.645 206 L HA 0.158 4.499 4.340 0.002 0.000 0.235 206 L C 1.280 178.169 176.870 0.032 0.000 1.150 206 L CA 0.056 54.990 54.840 0.157 0.000 0.911 206 L CB -0.532 41.639 42.059 0.187 0.000 1.077 206 L HN 0.655 nan 8.230 nan 0.000 0.438 207 Q N -1.200 118.591 119.800 -0.015 0.000 2.256 207 Q HA 0.349 4.689 4.340 0.002 0.000 0.232 207 Q C -0.071 175.888 176.000 -0.069 0.000 0.965 207 Q CA -0.446 55.336 55.803 -0.035 0.000 0.908 207 Q CB 1.432 30.150 28.738 -0.032 0.000 1.209 207 Q HN -0.095 nan 8.270 nan 0.000 0.489 208 T N -0.862 113.661 114.554 -0.053 0.000 2.942 208 T HA 0.815 5.166 4.350 0.002 0.000 0.289 208 T C -0.627 174.047 174.700 -0.044 0.000 1.044 208 T CA 0.032 62.096 62.100 -0.060 0.000 1.023 208 T CB 1.595 70.432 68.868 -0.052 0.000 1.123 208 T HN 0.899 nan 8.240 nan 0.000 0.512 209 G N 1.373 110.146 108.800 -0.045 0.000 2.550 209 G HA2 0.521 4.482 3.960 0.002 0.000 0.293 209 G HA3 0.521 4.482 3.960 0.002 0.000 0.293 209 G C -2.229 172.655 174.900 -0.028 0.000 1.402 209 G CA -0.705 44.377 45.100 -0.030 0.000 0.784 209 G HN 0.492 nan 8.290 nan 0.000 0.482 210 P HA 0.031 nan 4.420 nan 0.000 0.229 210 P C 0.600 177.889 177.300 -0.017 0.000 1.150 210 P CA 1.190 64.281 63.100 -0.015 0.000 0.765 210 P CB 0.312 32.009 31.700 -0.006 0.000 0.783 211 T N -0.513 114.028 114.554 -0.023 0.000 2.916 211 T HA 0.409 4.760 4.350 0.002 0.000 0.292 211 T C -0.882 173.793 174.700 -0.042 0.000 1.055 211 T CA -0.951 61.133 62.100 -0.026 0.000 1.009 211 T CB 0.927 69.783 68.868 -0.019 0.000 1.118 211 T HN -0.192 nan 8.240 nan 0.000 0.497 212 L N 4.397 125.594 121.223 -0.044 0.000 2.513 212 L HA 0.412 4.753 4.340 0.002 0.000 0.272 212 L C -0.250 176.572 176.870 -0.081 0.000 1.187 212 L CA 1.027 55.831 54.840 -0.061 0.000 0.895 212 L CB -0.351 41.677 42.059 -0.051 0.000 1.147 212 L HN 0.723 nan 8.230 nan 0.000 0.483 213 M N 3.413 122.944 119.600 -0.116 0.000 2.796 213 M HA 0.269 4.750 4.480 0.002 0.000 0.303 213 M C 1.151 177.310 176.300 -0.234 0.000 1.240 213 M CA -0.997 54.211 55.300 -0.153 0.000 0.831 213 M CB 1.669 34.179 32.600 -0.150 0.000 1.750 213 M HN 0.277 nan 8.290 nan 0.000 0.484 214 V N 0.262 120.006 119.914 -0.283 0.000 2.380 214 V HA -0.260 3.861 4.120 0.002 0.000 0.251 214 V C 2.282 177.809 176.094 -0.945 0.000 1.063 214 V CA 2.604 64.648 62.300 -0.426 0.000 1.055 214 V CB -0.978 30.666 31.823 -0.298 0.000 0.657 214 V HN 1.066 nan 8.190 nan 0.000 0.455 215 S N -0.383 114.786 115.700 -0.884 0.000 2.442 215 S HA -0.225 4.246 4.470 0.002 0.000 0.236 215 S C 1.451 175.675 174.600 -0.626 0.000 1.007 215 S CA 1.516 59.099 58.200 -1.028 0.000 0.965 215 S CB -0.481 62.486 63.200 -0.388 0.000 0.773 215 S HN 0.683 nan 8.310 nan 0.000 0.504 216 D N 0.626 120.780 120.400 -0.410 0.000 2.363 216 D HA 0.107 4.748 4.640 0.002 0.000 0.226 216 D C 0.662 176.858 176.300 -0.173 0.000 1.020 216 D CA 0.410 54.277 54.000 -0.222 0.000 0.892 216 D CB 0.133 40.842 40.800 -0.152 0.000 0.900 216 D HN 0.347 nan 8.370 nan 0.000 0.531 217 L N -0.285 120.787 121.223 -0.252 0.000 2.766 217 L HA 0.213 4.553 4.340 0.002 0.000 0.242 217 L C 0.293 177.208 176.870 0.075 0.000 1.136 217 L CA -0.051 54.742 54.840 -0.079 0.000 0.933 217 L CB -0.023 41.992 42.059 -0.073 0.000 1.241 217 L HN -0.110 nan 8.230 nan 0.000 0.522 218 F N 0.372 120.286 119.950 -0.059 0.000 2.443 218 F HA 0.074 4.602 4.527 0.002 0.000 0.353 218 F C 1.271 176.994 175.800 -0.127 0.000 1.101 218 F CA -0.513 57.432 58.000 -0.092 0.000 1.226 218 F CB 1.029 39.989 39.000 -0.067 0.000 1.140 218 F HN 0.072 nan 8.300 nan 0.000 0.557 219 D N 2.467 122.815 120.400 -0.085 0.000 2.366 219 D HA 0.049 4.690 4.640 0.002 0.000 0.205 219 D C -0.436 175.809 176.300 -0.092 0.000 1.022 219 D CA 0.882 54.724 54.000 -0.263 0.000 0.868 219 D CB 0.746 41.016 40.800 -0.883 0.000 0.953 219 D HN 0.284 nan 8.370 nan 0.000 0.514 220 F N 0.653 120.482 119.950 -0.201 0.000 2.688 220 F HA 0.280 4.808 4.527 0.002 0.000 0.308 220 F C -1.464 174.305 175.800 -0.051 0.000 1.117 220 F CA -0.770 57.222 58.000 -0.013 0.000 0.976 220 F CB 1.603 40.693 39.000 0.150 0.000 1.291 220 F HN -0.230 nan 8.300 nan 0.000 0.439 221 S N 5.067 120.464 115.700 -0.504 0.000 2.564 221 S HA 0.881 5.352 4.470 0.002 0.000 0.274 221 S C -1.973 172.482 174.600 -0.241 0.000 1.124 221 S CA -0.809 57.245 58.200 -0.244 0.000 0.869 221 S CB 2.042 65.192 63.200 -0.083 0.000 1.105 221 S HN 0.763 nan 8.310 nan 0.000 0.472 222 L N 2.271 123.465 121.223 -0.049 0.000 2.362 222 L HA 0.580 4.921 4.340 0.002 0.000 0.271 222 L C -1.597 175.303 176.870 0.050 0.000 1.002 222 L CA -0.834 54.016 54.840 0.017 0.000 0.818 222 L CB 2.099 44.196 42.059 0.063 0.000 1.298 222 L HN 0.901 nan 8.230 nan 0.000 0.420 223 Y N 2.866 123.133 120.300 -0.056 0.000 2.426 223 Y HA 0.472 5.023 4.550 0.001 0.000 0.325 223 Y C -0.722 175.158 175.900 -0.033 0.000 0.989 223 Y CA -0.840 57.236 58.100 -0.039 0.000 1.284 223 Y CB 1.340 39.771 38.460 -0.048 0.000 1.104 223 Y HN 0.222 nan 8.280 nan 0.000 0.481 224 V N 6.180 125.925 119.914 -0.281 0.000 2.439 224 V HA 0.116 4.237 4.120 0.002 0.000 0.271 224 V C -0.098 175.890 176.094 -0.177 0.000 1.040 224 V CA 0.190 62.407 62.300 -0.139 0.000 1.002 224 V CB 0.629 32.403 31.823 -0.082 0.000 1.000 224 V HN 0.756 nan 8.190 nan 0.000 0.477 225 D N 3.467 123.905 120.400 0.063 0.000 2.414 225 D HA 0.887 5.528 4.640 0.002 0.000 0.241 225 D C -0.399 175.959 176.300 0.096 0.000 1.008 225 D CA 0.124 54.222 54.000 0.164 0.000 1.001 225 D CB 2.182 43.176 40.800 0.325 0.000 1.277 225 D HN 0.866 nan 8.370 nan 0.000 0.538 226 A N 0.893 123.739 122.820 0.043 0.000 2.522 226 A HA 0.430 4.751 4.320 0.002 0.000 0.294 226 A C -1.018 176.487 177.584 -0.131 0.000 1.001 226 A CA -0.782 51.221 52.037 -0.058 0.000 0.642 226 A CB 0.769 19.680 19.000 -0.150 0.000 1.326 226 A HN 0.501 nan 8.150 nan 0.000 0.435 227 R N 0.534 120.924 120.500 -0.184 0.000 2.585 227 R HA 0.124 4.465 4.340 0.002 0.000 0.275 227 R C 1.327 177.495 176.300 -0.219 0.000 1.018 227 R CA 0.376 56.375 56.100 -0.168 0.000 1.072 227 R CB 0.289 30.492 30.300 -0.162 0.000 0.953 227 R HN 0.728 nan 8.270 nan 0.000 0.419 228 I N 2.796 123.302 120.570 -0.107 0.000 2.208 228 I HA -0.308 3.863 4.170 0.002 0.000 0.245 228 I C 1.128 177.168 176.117 -0.129 0.000 1.097 228 I CA 1.794 63.070 61.300 -0.039 0.000 1.363 228 I CB 0.175 38.210 38.000 0.058 0.000 1.051 228 I HN 0.664 nan 8.210 nan 0.000 0.413 229 E N 0.715 120.821 120.200 -0.157 0.000 2.204 229 E HA -0.199 4.151 4.350 0.002 0.000 0.194 229 E C 1.697 178.080 176.600 -0.361 0.000 0.989 229 E CA 1.098 57.372 56.400 -0.211 0.000 0.824 229 E CB -0.109 29.510 29.700 -0.136 0.000 0.756 229 E HN 0.522 nan 8.360 nan 0.000 0.477 230 D N 0.024 120.151 120.400 -0.455 0.000 2.149 230 D HA -0.051 4.590 4.640 0.002 0.000 0.201 230 D C 1.862 177.405 176.300 -1.262 0.000 0.972 230 D CA 0.738 54.295 54.000 -0.739 0.000 0.835 230 D CB 0.020 40.376 40.800 -0.740 0.000 0.966 230 D HN 0.218 nan 8.370 nan 0.000 0.476 231 I N 0.967 120.924 120.570 -1.022 0.000 2.315 231 I HA -0.182 3.989 4.170 0.002 0.000 0.248 231 I C 2.451 178.119 176.117 -0.748 0.000 1.117 231 I CA 0.802 61.601 61.300 -0.835 0.000 1.404 231 I CB -0.236 37.572 38.000 -0.320 0.000 1.071 231 I HN 0.010 nan 8.210 nan 0.000 0.419 232 E N 1.129 120.696 120.200 -1.056 0.000 2.085 232 E HA -0.332 4.019 4.350 0.002 0.000 0.194 232 E C 2.184 178.389 176.600 -0.658 0.000 0.994 232 E CA 1.486 56.967 56.400 -1.532 0.000 0.801 232 E CB 0.008 28.882 29.700 -1.377 0.000 0.743 232 E HN 0.307 nan 8.360 nan 0.000 0.453 233 Q N 0.161 119.683 119.800 -0.463 0.000 2.061 233 Q HA -0.171 4.169 4.340 0.002 0.000 0.204 233 Q C 1.665 177.699 176.000 0.056 0.000 0.984 233 Q CA 2.217 57.909 55.803 -0.185 0.000 0.846 233 Q CB -0.536 28.106 28.738 -0.160 0.000 0.902 233 Q HN 0.450 nan 8.270 nan 0.000 0.421 234 W N -0.480 120.758 121.300 -0.104 0.000 2.363 234 W HA -0.141 4.520 4.660 0.002 0.000 0.296 234 W C 2.233 178.761 176.519 0.015 0.000 1.212 234 W CA 0.818 58.168 57.345 0.009 0.000 1.260 234 W CB -1.572 27.919 29.460 0.052 0.000 1.131 234 W HN 0.316 nan 8.180 nan 0.000 0.530 235 Y N 0.830 121.175 120.300 0.075 0.000 2.114 235 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 235 Y C 2.429 178.366 175.900 0.062 0.000 1.143 235 Y CA 2.410 60.544 58.100 0.057 0.000 1.135 235 Y CB -0.822 37.612 38.460 -0.043 0.000 0.980 235 Y HN -0.266 nan 8.280 nan 0.000 0.499 236 V N -0.490 119.407 119.914 -0.029 0.000 2.255 236 V HA -0.325 3.796 4.120 0.002 0.000 0.247 236 V C 2.680 178.750 176.094 -0.040 0.000 1.051 236 V CA 2.186 64.436 62.300 -0.082 0.000 1.018 236 V CB -1.287 30.509 31.823 -0.046 0.000 0.641 236 V HN 0.566 nan 8.190 nan 0.000 0.445 237 S N -0.365 115.337 115.700 0.003 0.000 2.372 237 S HA -0.333 4.138 4.470 0.002 0.000 0.227 237 S C 2.237 176.821 174.600 -0.028 0.000 1.044 237 S CA 2.392 60.601 58.200 0.016 0.000 1.050 237 S CB -0.427 62.812 63.200 0.065 0.000 0.901 237 S HN 0.544 nan 8.310 nan 0.000 0.447 238 R N -1.129 119.341 120.500 -0.050 0.000 2.115 238 R HA -0.063 4.278 4.340 0.002 0.000 0.230 238 R C 2.153 178.330 176.300 -0.205 0.000 1.111 238 R CA 1.509 57.533 56.100 -0.126 0.000 0.976 238 R CB -0.513 29.727 30.300 -0.100 0.000 0.870 238 R HN 0.559 nan 8.270 nan 0.000 0.445 239 F N 1.284 121.021 119.950 -0.356 0.000 2.069 239 F HA -0.215 4.313 4.527 0.001 0.000 0.298 239 F C 1.845 177.522 175.800 -0.205 0.000 1.113 239 F CA 1.624 59.426 58.000 -0.330 0.000 1.214 239 F CB -0.181 38.579 39.000 -0.400 0.000 0.978 239 F HN -0.041 nan 8.300 nan 0.000 0.474 240 L N -0.136 121.139 121.223 0.087 0.000 2.042 240 L HA -0.228 4.113 4.340 0.002 0.000 0.210 240 L C 2.780 179.588 176.870 -0.103 0.000 1.076 240 L CA 1.321 56.185 54.840 0.040 0.000 0.749 240 L CB -1.670 40.425 42.059 0.059 0.000 0.893 240 L HN 0.255 nan 8.230 nan 0.000 0.432 241 A N 0.010 122.741 122.820 -0.149 0.000 1.972 241 A HA -0.190 4.131 4.320 0.002 0.000 0.219 241 A C 2.253 179.654 177.584 -0.305 0.000 1.169 241 A CA 1.574 53.499 52.037 -0.186 0.000 0.635 241 A CB -0.478 18.420 19.000 -0.169 0.000 0.810 241 A HN 0.400 nan 8.150 nan 0.000 0.446 242 M N -1.312 117.967 119.600 -0.535 0.000 2.557 242 M HA -0.066 4.415 4.480 0.002 0.000 0.259 242 M C 1.999 177.831 176.300 -0.780 0.000 1.086 242 M CA 0.777 55.544 55.300 -0.887 0.000 1.096 242 M CB -0.253 31.343 32.600 -1.673 0.000 1.424 242 M HN 0.339 nan 8.290 nan 0.000 0.488 243 R N 0.324 120.601 120.500 -0.372 0.000 2.105 243 R HA -0.115 4.226 4.340 0.002 0.000 0.239 243 R C 2.175 178.456 176.300 -0.032 0.000 1.135 243 R CA 2.040 58.118 56.100 -0.036 0.000 0.967 243 R CB -0.617 29.698 30.300 0.025 0.000 0.861 243 R HN 0.473 nan 8.270 nan 0.000 0.442 244 T N -3.735 110.763 114.554 -0.093 0.000 3.069 244 T HA 0.102 4.453 4.350 0.002 0.000 0.252 244 T C 1.371 176.026 174.700 -0.076 0.000 1.053 244 T CA 0.520 62.588 62.100 -0.053 0.000 0.964 244 T CB 0.339 69.179 68.868 -0.046 0.000 1.005 244 T HN 0.308 nan 8.240 nan 0.000 0.532 245 T N -0.038 114.427 114.554 -0.148 0.000 3.166 245 T HA 0.614 4.965 4.350 0.002 0.000 0.182 245 T C 2.246 176.874 174.700 -0.120 0.000 0.810 245 T CA 0.479 62.497 62.100 -0.138 0.000 1.441 245 T CB -0.712 68.048 68.868 -0.180 0.000 2.201 245 T HN 0.153 nan 8.240 nan 0.000 0.414 246 A N 1.270 123.965 122.820 -0.207 0.000 1.851 246 A HA 0.076 4.397 4.320 0.002 0.000 0.216 246 A C 2.165 179.810 177.584 0.103 0.000 1.195 246 A CA 1.866 53.843 52.037 -0.100 0.000 0.622 246 A CB -1.454 17.440 19.000 -0.177 0.000 0.831 246 A HN 0.555 nan 8.150 nan 0.000 0.444 247 F N 0.301 120.232 119.950 -0.032 0.000 2.250 247 F HA -0.073 4.455 4.527 0.002 0.000 0.301 247 F C 2.786 178.671 175.800 0.140 0.000 1.077 247 F CA 0.128 58.143 58.000 0.026 0.000 1.348 247 F CB -1.402 37.535 39.000 -0.105 0.000 1.040 247 F HN 0.283 nan 8.300 nan 0.000 0.509 248 A N -0.719 122.251 122.820 0.250 0.000 2.024 248 A HA -0.199 4.122 4.320 0.002 0.000 0.220 248 A C 1.220 178.940 177.584 0.225 0.000 1.164 248 A CA 1.120 53.300 52.037 0.238 0.000 0.643 248 A CB -0.875 18.187 19.000 0.103 0.000 0.806 248 A HN 0.247 nan 8.150 nan 0.000 0.451 249 D N -0.609 119.872 120.400 0.134 0.000 2.425 249 D HA 0.128 4.769 4.640 0.002 0.000 0.247 249 D C -1.758 174.448 176.300 -0.156 0.000 1.147 249 D CA -1.604 52.398 54.000 0.004 0.000 0.879 249 D CB 1.111 41.919 40.800 0.013 0.000 1.179 249 D HN 0.015 nan 8.370 nan 0.000 0.456 250 P HA -0.078 nan 4.420 nan 0.000 0.220 250 P C 0.727 177.884 177.300 -0.238 0.000 1.148 250 P CA 0.769 63.499 63.100 -0.617 0.000 0.803 250 P CB 0.379 31.860 31.700 -0.364 0.000 0.782 251 E N -0.720 119.420 120.200 -0.100 0.000 2.482 251 E HA 0.012 4.363 4.350 0.002 0.000 0.196 251 E C 0.487 177.096 176.600 0.015 0.000 1.047 251 E CA 0.103 56.506 56.400 0.005 0.000 0.869 251 E CB -0.574 29.143 29.700 0.028 0.000 0.836 251 E HN -0.010 nan 8.360 nan 0.000 0.520 252 S N -0.777 114.941 115.700 0.031 0.000 2.549 252 S HA -0.044 4.427 4.470 0.002 0.000 0.279 252 S C 0.838 175.504 174.600 0.109 0.000 1.321 252 S CA -0.348 57.919 58.200 0.113 0.000 1.054 252 S CB 0.534 63.880 63.200 0.243 0.000 0.899 252 S HN 0.427 nan 8.310 nan 0.000 0.497 253 H N 3.534 122.580 119.070 -0.040 0.000 2.563 253 H HA 0.168 4.725 4.556 0.001 0.000 0.272 253 H C 0.157 175.165 175.328 -0.534 0.000 1.005 253 H CA 1.310 57.195 56.048 -0.271 0.000 1.171 253 H CB -0.169 29.371 29.762 -0.371 0.000 1.351 253 H HN 0.657 nan 8.280 nan 0.000 0.602 254 F N -2.240 117.644 119.950 -0.110 0.000 2.772 254 F HA 0.138 4.666 4.527 0.002 0.000 0.316 254 F C 1.525 177.066 175.800 -0.432 0.000 1.114 254 F CA -0.314 57.442 58.000 -0.408 0.000 1.191 254 F CB 0.175 38.800 39.000 -0.625 0.000 1.065 254 F HN 0.229 nan 8.300 nan 0.000 0.534 255 H N 0.788 119.815 119.070 -0.071 0.000 2.460 255 H HA -0.227 4.330 4.556 0.001 0.000 0.297 255 H C 2.463 177.747 175.328 -0.073 0.000 1.103 255 H CA 2.370 58.403 56.048 -0.024 0.000 1.292 255 H CB -0.217 29.558 29.762 0.022 0.000 1.376 255 H HN 0.386 nan 8.280 nan 0.000 0.531 256 H N -2.034 116.837 119.070 -0.331 0.000 2.524 256 H HA -0.120 4.437 4.556 0.002 0.000 0.282 256 H C 1.249 176.396 175.328 -0.302 0.000 1.016 256 H CA 1.110 56.963 56.048 -0.324 0.000 1.270 256 H CB -0.932 28.651 29.762 -0.299 0.000 1.394 256 H HN 0.543 nan 8.280 nan 0.000 0.568 257 Y N 1.084 120.834 120.300 -0.916 0.000 2.475 257 Y HA 0.116 4.667 4.550 0.002 0.000 0.289 257 Y C 2.969 178.615 175.900 -0.423 0.000 1.121 257 Y CA 0.350 57.803 58.100 -1.077 0.000 1.257 257 Y CB 0.129 37.802 38.460 -1.313 0.000 1.026 257 Y HN 0.342 nan 8.280 nan 0.000 0.555 258 A N 0.668 123.420 122.820 -0.114 0.000 1.917 258 A HA -0.278 4.043 4.320 0.002 0.000 0.219 258 A C 2.366 179.993 177.584 0.071 0.000 1.182 258 A CA 1.995 54.043 52.037 0.018 0.000 0.633 258 A CB -1.041 17.927 19.000 -0.054 0.000 0.819 258 A HN 0.424 nan 8.150 nan 0.000 0.448 259 A N -1.280 121.592 122.820 0.088 0.000 2.066 259 A HA 0.271 4.592 4.320 0.002 0.000 0.218 259 A C 0.683 178.441 177.584 0.290 0.000 1.157 259 A CA 0.028 52.161 52.037 0.159 0.000 0.670 259 A CB -0.527 18.547 19.000 0.124 0.000 0.804 259 A HN 0.324 nan 8.150 nan 0.000 0.453 260 F N 1.472 121.465 119.950 0.072 0.000 2.650 260 F HA 0.147 4.675 4.527 0.002 0.000 0.355 260 F C 1.541 177.389 175.800 0.080 0.000 1.163 260 F CA 0.083 58.145 58.000 0.103 0.000 1.374 260 F CB 0.218 39.325 39.000 0.178 0.000 1.065 260 F HN 0.222 nan 8.300 nan 0.000 0.616 261 S N 0.615 116.436 115.700 0.201 0.000 2.652 261 S HA 0.240 4.710 4.470 0.002 0.000 0.270 261 S C 0.673 175.363 174.600 0.151 0.000 1.243 261 S CA -0.741 57.534 58.200 0.126 0.000 0.999 261 S CB 1.185 64.417 63.200 0.054 0.000 0.973 261 S HN 0.511 nan 8.310 nan 0.000 0.544 262 D N 1.698 122.161 120.400 0.105 0.000 2.126 262 D HA -0.164 4.477 4.640 0.002 0.000 0.190 262 D C 2.051 178.408 176.300 0.095 0.000 1.001 262 D CA 2.064 56.121 54.000 0.095 0.000 0.841 262 D CB -0.730 40.105 40.800 0.058 0.000 0.949 262 D HN 0.584 nan 8.370 nan 0.000 0.446 263 S N -0.168 115.574 115.700 0.070 0.000 2.359 263 S HA -0.251 4.220 4.470 0.002 0.000 0.224 263 S C 1.853 176.496 174.600 0.072 0.000 1.035 263 S CA 1.622 59.855 58.200 0.054 0.000 1.018 263 S CB -0.202 63.016 63.200 0.030 0.000 0.876 263 S HN 0.331 nan 8.310 nan 0.000 0.448 264 Q N 0.650 120.504 119.800 0.089 0.000 2.079 264 Q HA 0.080 4.421 4.340 0.002 0.000 0.200 264 Q C 2.621 178.811 176.000 0.317 0.000 0.974 264 Q CA 1.288 57.157 55.803 0.110 0.000 0.840 264 Q CB -0.486 28.200 28.738 -0.086 0.000 0.898 264 Q HN 0.684 nan 8.270 nan 0.000 0.430 265 A N 0.966 124.027 122.820 0.401 0.000 1.908 265 A HA -0.149 4.172 4.320 0.002 0.000 0.218 265 A C 2.408 180.036 177.584 0.073 0.000 1.181 265 A CA 1.450 53.705 52.037 0.362 0.000 0.627 265 A CB -0.816 18.406 19.000 0.369 0.000 0.818 265 A HN 0.211 nan 8.150 nan 0.000 0.445 266 V N -0.544 119.413 119.914 0.071 0.000 2.343 266 V HA -0.224 3.897 4.120 0.002 0.000 0.247 266 V C 2.554 178.629 176.094 -0.031 0.000 1.051 266 V CA 1.915 64.213 62.300 -0.005 0.000 1.036 266 V CB -0.682 31.152 31.823 0.018 0.000 0.654 266 V HN 0.376 nan 8.190 nan 0.000 0.451 267 V N 0.119 120.044 119.914 0.019 0.000 2.343 267 V HA -0.256 3.865 4.120 0.002 0.000 0.247 267 V C 2.651 178.743 176.094 -0.003 0.000 1.051 267 V CA 2.081 64.395 62.300 0.024 0.000 1.036 267 V CB -0.921 30.934 31.823 0.053 0.000 0.654 267 V HN 0.569 nan 8.190 nan 0.000 0.451 268 A N -0.151 122.656 122.820 -0.021 0.000 1.873 268 A HA -0.081 4.240 4.320 0.002 0.000 0.215 268 A C 2.446 179.788 177.584 -0.403 0.000 1.186 268 A CA 1.946 53.904 52.037 -0.131 0.000 0.616 268 A CB -0.900 18.024 19.000 -0.126 0.000 0.823 268 A HN 0.564 nan 8.150 nan 0.000 0.442 269 A N -0.179 122.203 122.820 -0.731 0.000 1.917 269 A HA -0.221 4.100 4.320 0.002 0.000 0.219 269 A C 2.253 179.827 177.584 -0.017 0.000 1.182 269 A CA 1.767 53.396 52.037 -0.680 0.000 0.633 269 A CB -0.490 18.112 19.000 -0.663 0.000 0.819 269 A HN 0.559 nan 8.150 nan 0.000 0.448 270 R N -1.210 119.280 120.500 -0.018 0.000 2.115 270 R HA -0.095 4.246 4.340 0.002 0.000 0.226 270 R C 2.191 178.567 176.300 0.126 0.000 1.100 270 R CA 1.293 57.452 56.100 0.098 0.000 0.980 270 R CB -0.155 30.173 30.300 0.046 0.000 0.875 270 R HN 0.576 nan 8.270 nan 0.000 0.445 271 E N 1.165 121.401 120.200 0.059 0.000 2.106 271 E HA -0.095 4.256 4.350 0.002 0.000 0.192 271 E C 1.676 178.319 176.600 0.070 0.000 0.984 271 E CA 1.124 57.560 56.400 0.060 0.000 0.806 271 E CB -0.044 29.686 29.700 0.049 0.000 0.750 271 E HN 0.264 nan 8.360 nan 0.000 0.458 272 I N -0.151 120.472 120.570 0.088 0.000 2.252 272 I HA -0.199 3.972 4.170 0.002 0.000 0.245 272 I C 2.363 178.512 176.117 0.052 0.000 1.102 272 I CA 1.001 62.370 61.300 0.115 0.000 1.385 272 I CB -0.527 37.593 38.000 0.200 0.000 1.064 272 I HN 0.326 nan 8.210 nan 0.000 0.414 273 W N 2.903 124.128 121.300 -0.126 0.000 2.358 273 W HA -0.222 4.439 4.660 0.002 0.000 0.303 273 W C 2.654 179.101 176.519 -0.119 0.000 1.208 273 W CA 1.573 58.763 57.345 -0.258 0.000 1.274 273 W CB -0.295 29.019 29.460 -0.243 0.000 1.138 273 W HN 0.103 nan 8.180 nan 0.000 0.515 274 R N 0.196 120.727 120.500 0.051 0.000 2.092 274 R HA -0.155 4.186 4.340 0.002 0.000 0.231 274 R C 2.326 178.581 176.300 -0.075 0.000 1.119 274 R CA 2.400 58.494 56.100 -0.009 0.000 0.970 274 R CB -0.562 29.785 30.300 0.077 0.000 0.864 274 R HN 0.216 nan 8.270 nan 0.000 0.440 275 T N -2.951 111.578 114.554 -0.042 0.000 3.065 275 T HA 0.199 4.550 4.350 0.002 0.000 0.252 275 T C 1.595 176.306 174.700 0.018 0.000 1.099 275 T CA 0.143 62.230 62.100 -0.020 0.000 1.063 275 T CB 0.204 69.059 68.868 -0.021 0.000 0.948 275 T HN 0.199 nan 8.240 nan 0.000 0.506 276 I N 0.103 120.660 120.570 -0.021 0.000 3.664 276 I HA 0.202 4.373 4.170 0.002 0.000 0.251 276 I C 1.892 177.931 176.117 -0.130 0.000 1.134 276 I CA -0.302 61.050 61.300 0.087 0.000 1.520 276 I CB 0.050 38.142 38.000 0.153 0.000 1.638 276 I HN -0.041 nan 8.210 nan 0.000 0.431 277 N N 1.691 120.164 118.700 -0.378 0.000 2.166 277 N HA -0.157 4.584 4.740 0.002 0.000 0.186 277 N C 1.785 176.704 175.510 -0.986 0.000 1.019 277 N CA 1.257 53.911 53.050 -0.660 0.000 0.856 277 N CB -0.334 37.710 38.487 -0.739 0.000 0.993 277 N HN 0.297 nan 8.380 nan 0.000 0.426 278 R N 0.990 120.733 120.500 -1.261 0.000 2.062 278 R HA -0.030 4.311 4.340 0.002 0.000 0.231 278 R C -0.702 175.327 176.300 -0.452 0.000 1.136 278 R CA 1.074 56.569 56.100 -1.008 0.000 0.948 278 R CB -0.818 28.962 30.300 -0.866 0.000 0.845 278 R HN 0.124 nan 8.270 nan 0.000 0.430 279 P HA -0.149 nan 4.420 nan 0.000 0.216 279 P C 0.404 177.620 177.300 -0.140 0.000 1.153 279 P CA 1.496 64.545 63.100 -0.086 0.000 0.858 279 P CB -0.146 31.611 31.700 0.095 0.000 0.789 280 N N -0.755 117.714 118.700 -0.385 0.000 2.188 280 N HA -0.146 4.595 4.740 0.002 0.000 0.184 280 N C 1.543 176.826 175.510 -0.379 0.000 1.018 280 N CA 0.862 53.483 53.050 -0.715 0.000 0.858 280 N CB -0.976 36.774 38.487 -1.228 0.000 0.989 280 N HN -0.084 nan 8.380 nan 0.000 0.426 281 L N 0.061 121.088 121.223 -0.325 0.000 2.017 281 L HA -0.008 4.333 4.340 0.002 0.000 0.208 281 L C 1.960 178.768 176.870 -0.104 0.000 1.073 281 L CA 1.489 56.217 54.840 -0.188 0.000 0.745 281 L CB -0.875 41.070 42.059 -0.191 0.000 0.894 281 L HN 0.057 nan 8.230 nan 0.000 0.432 282 V N -0.135 119.711 119.914 -0.113 0.000 2.358 282 V HA -0.220 3.901 4.120 0.002 0.000 0.246 282 V C 2.465 178.536 176.094 -0.039 0.000 1.047 282 V CA 2.054 64.319 62.300 -0.057 0.000 1.035 282 V CB -0.582 31.210 31.823 -0.051 0.000 0.658 282 V HN 0.513 nan 8.190 nan 0.000 0.452 283 E N -0.112 120.063 120.200 -0.041 0.000 2.170 283 E HA -0.062 4.289 4.350 0.002 0.000 0.191 283 E C 1.678 178.273 176.600 -0.007 0.000 0.981 283 E CA 1.289 57.688 56.400 -0.002 0.000 0.830 283 E CB 0.007 29.740 29.700 0.055 0.000 0.775 283 E HN 0.718 nan 8.360 nan 0.000 0.470 284 N N -0.432 118.239 118.700 -0.048 0.000 2.557 284 N HA 0.154 4.895 4.740 0.002 0.000 0.217 284 N C 1.625 177.122 175.510 -0.023 0.000 1.062 284 N CA -0.004 53.024 53.050 -0.036 0.000 0.863 284 N CB 0.472 38.923 38.487 -0.060 0.000 1.390 284 N HN -0.062 nan 8.380 nan 0.000 0.445 285 I N 1.062 121.613 120.570 -0.031 0.000 2.141 285 I HA -0.145 4.026 4.170 0.002 0.000 0.236 285 I C 1.919 178.114 176.117 0.129 0.000 1.071 285 I CA 0.968 62.298 61.300 0.050 0.000 1.345 285 I CB -0.357 37.661 38.000 0.030 0.000 1.066 285 I HN 0.057 nan 8.210 nan 0.000 0.406 286 L N 0.775 122.054 121.223 0.094 0.000 2.089 286 L HA -0.185 4.156 4.340 0.002 0.000 0.213 286 L C -0.454 176.380 176.870 -0.060 0.000 1.079 286 L CA 1.740 56.602 54.840 0.037 0.000 0.758 286 L CB -1.493 40.573 42.059 0.012 0.000 0.891 286 L HN 0.189 nan 8.230 nan 0.000 0.433 287 P HA -0.110 nan 4.420 nan 0.000 0.234 287 P C 1.275 178.546 177.300 -0.050 0.000 1.167 287 P CA 1.273 64.347 63.100 -0.044 0.000 0.763 287 P CB -0.085 31.602 31.700 -0.022 0.000 0.835 288 T N -4.602 109.930 114.554 -0.036 0.000 3.037 288 T HA 0.075 4.426 4.350 0.002 0.000 0.251 288 T C 1.841 176.480 174.700 -0.101 0.000 1.079 288 T CA -0.127 61.960 62.100 -0.021 0.000 1.067 288 T CB -0.383 68.517 68.868 0.054 0.000 0.948 288 T HN -0.043 nan 8.240 nan 0.000 0.496 289 R N 1.962 122.265 120.500 -0.327 0.000 2.133 289 R HA -0.076 4.265 4.340 0.002 0.000 0.247 289 R C -0.845 175.240 176.300 -0.358 0.000 1.151 289 R CA 1.789 57.451 56.100 -0.730 0.000 0.971 289 R CB -1.253 28.332 30.300 -1.191 0.000 0.866 289 R HN 0.355 nan 8.270 nan 0.000 0.447 290 P HA -0.142 nan 4.420 nan 0.000 0.219 290 P C 0.408 177.747 177.300 0.064 0.000 1.146 290 P CA 1.442 64.517 63.100 -0.043 0.000 0.808 290 P CB -0.033 31.667 31.700 -0.001 0.000 0.779 291 R N -1.088 119.416 120.500 0.006 0.000 2.310 291 R HA 0.274 4.615 4.340 0.002 0.000 0.202 291 R C 0.635 176.950 176.300 0.025 0.000 0.933 291 R CA -0.241 55.876 56.100 0.027 0.000 1.054 291 R CB -0.027 30.278 30.300 0.009 0.000 0.985 291 R HN 0.113 nan 8.270 nan 0.000 0.489 292 A N 0.425 123.250 122.820 0.008 0.000 2.440 292 A HA 0.123 4.444 4.320 0.002 0.000 0.251 292 A C 1.057 178.606 177.584 -0.059 0.000 1.089 292 A CA -0.172 51.858 52.037 -0.012 0.000 0.779 292 A CB 0.581 19.599 19.000 0.030 0.000 1.022 292 A HN 0.134 nan 8.150 nan 0.000 0.492 293 T N 1.361 115.788 114.554 -0.213 0.000 2.720 293 T HA -0.065 4.286 4.350 0.002 0.000 0.268 293 T C 0.416 174.997 174.700 -0.198 0.000 1.037 293 T CA 1.755 63.662 62.100 -0.322 0.000 1.144 293 T CB -0.292 68.019 68.868 -0.928 0.000 0.864 293 T HN 0.486 nan 8.240 nan 0.000 0.444 294 L N 1.140 122.237 121.223 -0.210 0.000 2.439 294 L HA 0.572 4.913 4.340 0.002 0.000 0.270 294 L C -1.335 175.502 176.870 -0.056 0.000 0.972 294 L CA -0.747 54.048 54.840 -0.076 0.000 0.836 294 L CB 2.051 44.115 42.059 0.009 0.000 1.255 294 L HN -0.177 nan 8.230 nan 0.000 0.404 295 V N 6.252 126.127 119.914 -0.064 0.000 2.394 295 V HA 0.429 4.550 4.120 0.002 0.000 0.282 295 V C -0.100 175.947 176.094 -0.079 0.000 1.031 295 V CA -0.450 61.840 62.300 -0.017 0.000 0.881 295 V CB 1.581 33.368 31.823 -0.060 0.000 0.982 295 V HN 0.581 nan 8.190 nan 0.000 0.451 296 L N 6.815 128.003 121.223 -0.058 0.000 2.259 296 L HA 0.522 4.863 4.340 0.002 0.000 0.288 296 L C 0.362 177.212 176.870 -0.033 0.000 1.051 296 L CA -0.531 54.237 54.840 -0.119 0.000 0.824 296 L CB 0.482 42.452 42.059 -0.149 0.000 1.206 296 L HN 0.489 nan 8.230 nan 0.000 0.429 297 R N 3.639 124.114 120.500 -0.042 0.000 2.248 297 R HA 0.343 4.684 4.340 0.002 0.000 0.328 297 R C -0.530 175.784 176.300 0.023 0.000 1.067 297 R CA -0.347 55.754 56.100 0.002 0.000 0.924 297 R CB 0.728 31.019 30.300 -0.015 0.000 1.013 297 R HN 0.497 nan 8.270 nan 0.000 0.454 298 K N 2.236 122.683 120.400 0.079 0.000 2.164 298 K HA 0.206 4.527 4.320 0.002 0.000 0.258 298 K C -0.536 176.153 176.600 0.149 0.000 0.951 298 K CA -0.648 55.721 56.287 0.137 0.000 0.844 298 K CB 1.384 34.040 32.500 0.260 0.000 1.099 298 K HN 0.485 nan 8.250 nan 0.000 0.435 299 D N 0.461 120.944 120.400 0.139 0.000 2.478 299 D HA 0.225 4.866 4.640 0.002 0.000 0.263 299 D C 1.064 177.499 176.300 0.225 0.000 1.153 299 D CA -0.643 53.428 54.000 0.119 0.000 1.038 299 D CB 0.512 41.357 40.800 0.074 0.000 1.120 299 D HN 0.426 nan 8.370 nan 0.000 0.564 300 A N 0.614 123.528 122.820 0.158 0.000 2.082 300 A HA -0.285 4.036 4.320 0.002 0.000 0.224 300 A C 1.366 179.159 177.584 0.349 0.000 1.179 300 A CA 2.430 54.602 52.037 0.226 0.000 0.670 300 A CB -1.005 18.056 19.000 0.101 0.000 0.817 300 A HN 0.725 nan 8.150 nan 0.000 0.475 301 D N -3.873 116.661 120.400 0.223 0.000 2.325 301 D HA 0.198 4.839 4.640 0.002 0.000 0.225 301 D C 0.468 176.873 176.300 0.175 0.000 1.096 301 D CA 0.402 54.513 54.000 0.184 0.000 0.844 301 D CB -0.635 40.232 40.800 0.112 0.000 0.925 301 D HN 0.651 nan 8.370 nan 0.000 0.513 302 H N -1.911 117.158 119.070 -0.002 0.000 3.882 302 H HA -0.185 4.372 4.556 0.001 0.000 0.165 302 H C 0.050 175.340 175.328 -0.065 0.000 0.896 302 H CA 0.963 56.855 56.048 -0.262 0.000 1.243 302 H CB -1.946 27.488 29.762 -0.546 0.000 0.958 302 H HN 0.205 nan 8.280 nan 0.000 0.400 303 S N 0.371 116.132 115.700 0.102 0.000 2.531 303 S HA 0.356 4.827 4.470 0.002 0.000 0.279 303 S C 0.534 175.180 174.600 0.075 0.000 1.305 303 S CA -0.574 57.673 58.200 0.078 0.000 1.058 303 S CB 0.242 63.482 63.200 0.066 0.000 0.899 303 S HN 0.313 nan 8.310 nan 0.000 0.493 304 I N 5.244 125.848 120.570 0.057 0.000 2.322 304 I HA 0.189 4.360 4.170 0.002 0.000 0.292 304 I C 0.021 176.139 176.117 0.001 0.000 1.060 304 I CA -0.150 61.160 61.300 0.016 0.000 1.309 304 I CB 0.476 38.453 38.000 -0.038 0.000 1.415 304 I HN 0.718 nan 8.210 nan 0.000 0.492 305 N N 5.980 124.684 118.700 0.007 0.000 2.299 305 N HA 0.333 5.074 4.740 0.002 0.000 0.246 305 N C -0.449 175.068 175.510 0.012 0.000 1.254 305 N CA -0.556 52.504 53.050 0.016 0.000 0.879 305 N CB 0.729 39.239 38.487 0.039 0.000 1.214 305 N HN 0.442 nan 8.380 nan 0.000 0.510 306 R N 0.200 120.684 120.500 -0.026 0.000 2.643 306 R HA 0.584 4.925 4.340 0.002 0.000 0.269 306 R C -1.867 174.382 176.300 -0.084 0.000 1.037 306 R CA -0.715 55.377 56.100 -0.014 0.000 0.894 306 R CB 1.603 31.902 30.300 -0.002 0.000 1.238 306 R HN -0.074 nan 8.270 nan 0.000 0.459 307 L N 0.995 122.188 121.223 -0.051 0.000 2.466 307 L HA 0.571 4.911 4.340 0.002 0.000 0.258 307 L C -0.839 176.055 176.870 0.041 0.000 0.973 307 L CA -0.557 54.197 54.840 -0.144 0.000 0.826 307 L CB 2.162 43.919 42.059 -0.502 0.000 1.372 307 L HN 0.428 nan 8.230 nan 0.000 0.409 308 R N 1.885 122.375 120.500 -0.018 0.000 2.451 308 R HA 0.716 5.057 4.340 0.002 0.000 0.307 308 R C -1.809 174.548 176.300 0.096 0.000 0.965 308 R CA -0.757 55.358 56.100 0.026 0.000 0.865 308 R CB 1.591 31.793 30.300 -0.164 0.000 1.174 308 R HN 0.587 nan 8.270 nan 0.000 0.455 309 L N 3.534 124.930 121.223 0.287 0.000 2.322 309 L HA 0.501 4.842 4.340 0.002 0.000 0.279 309 L C -0.447 176.618 176.870 0.325 0.000 1.036 309 L CA -0.321 54.708 54.840 0.314 0.000 0.807 309 L CB 1.412 43.775 42.059 0.507 0.000 1.226 309 L HN 0.537 nan 8.230 nan 0.000 0.433 310 R N 3.867 124.512 120.500 0.243 0.000 2.196 310 R HA 0.219 4.560 4.340 0.002 0.000 0.340 310 R C 0.581 176.951 176.300 0.116 0.000 1.043 310 R CA -0.163 56.052 56.100 0.192 0.000 0.883 310 R CB 0.702 31.070 30.300 0.113 0.000 1.078 310 R HN 0.751 nan 8.270 nan 0.000 0.462 311 K N 2.703 123.154 120.400 0.084 0.000 2.323 311 K HA 0.138 4.459 4.320 0.002 0.000 0.197 311 K C 0.551 177.160 176.600 0.015 0.000 1.043 311 K CA 0.353 56.685 56.287 0.073 0.000 0.997 311 K CB 0.593 33.140 32.500 0.079 0.000 0.807 311 K HN 0.275 nan 8.250 nan 0.000 0.497 312 L N 0.000 121.194 121.223 -0.048 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 312 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502