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 3n42_1_F DATA FIRST_RESID -1 DATA SEQUENCE GGYEHVTVIP NTVGVPYKTL VNRPGYSPMV LEMELLSVTL EPTLSLDYIT DATA SEQUENCE cEYKTVIPSP YVKccGTAEc KDKNLPDYSc KVFTGVYPFM WGGAYcFcDA DATA SEQUENCE ENTQLSEAHV EKSEScKTEF ASAYRAHTAS ASAKLRVLYQ GNNITVTAYA DATA SEQUENCE NGDHAVTVKD AKFIVGPMSS AWTPFDNKIV VYKGDVYNMD YPPFGAGRPG DATA SEQUENCE QFGDIQSRTP ESKDVYANTQ LVLQRPAAGT VHVPYSQAPS GFKYWLKERG DATA SEQUENCE ASLQHTAPFG cQIATNPVRA VNcAVGNMPI SIDIPEAAFT RVVDAPSLTD DATA SEQUENCE MScEVPAcTH SSDFGGVAII KYAASKKGKc AVHSMTNAVT IREAEIEVEG DATA SEQUENCE NSQLQISFST ALASAEFRVQ VcSTQVHcAA EcHPPKDHIV NYPAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 -1 G C 0.000 174.920 174.900 0.033 0.000 0.946 -1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 0 G N -0.521 108.299 108.800 0.034 0.000 2.323 0 G HA2 0.509 4.465 3.960 -0.006 0.000 0.291 0 G HA3 0.509 4.465 3.960 -0.006 0.000 0.291 0 G C -2.106 172.843 174.900 0.082 0.000 1.278 0 G CA -0.667 44.480 45.100 0.079 0.000 0.860 0 G HN 0.978 nan 8.290 nan 0.000 0.504 1 Y N 0.809 121.109 120.300 -0.001 0.000 2.376 1 Y HA 0.701 5.247 4.550 -0.006 0.000 0.340 1 Y C -0.113 175.816 175.900 0.048 0.000 0.965 1 Y CA -0.716 57.350 58.100 -0.058 0.000 1.078 1 Y CB 2.025 40.300 38.460 -0.307 0.000 1.193 1 Y HN 0.600 nan 8.280 nan 0.000 0.452 2 E N 5.015 124.885 120.200 -0.550 0.000 2.115 2 E HA 0.117 4.463 4.350 -0.006 0.000 0.282 2 E C -1.617 174.638 176.600 -0.576 0.000 0.987 2 E CA -0.660 55.492 56.400 -0.413 0.000 0.797 2 E CB 0.473 30.001 29.700 -0.286 0.000 1.086 2 E HN 0.765 nan 8.360 nan 0.000 0.397 3 H N 3.354 122.241 119.070 -0.305 0.000 2.519 3 H HA 0.366 4.919 4.556 -0.006 0.000 0.316 3 H C -1.344 173.929 175.328 -0.092 0.000 1.065 3 H CA -0.555 55.416 56.048 -0.128 0.000 1.264 3 H CB 0.838 30.654 29.762 0.091 0.000 1.413 3 H HN 0.182 nan 8.280 nan 0.000 0.465 4 V N 5.635 125.258 119.914 -0.485 0.000 2.384 4 V HA 0.425 4.542 4.120 -0.006 0.000 0.287 4 V C 0.205 176.058 176.094 -0.401 0.000 1.020 4 V CA -0.472 61.630 62.300 -0.329 0.000 0.850 4 V CB 1.366 33.068 31.823 -0.201 0.000 0.987 4 V HN 0.934 nan 8.190 nan 0.000 0.436 5 T N 3.758 118.172 114.554 -0.233 0.000 2.864 5 T HA 0.741 5.087 4.350 -0.006 0.000 0.299 5 T C -1.626 173.037 174.700 -0.060 0.000 1.166 5 T CA -0.338 61.684 62.100 -0.131 0.000 1.007 5 T CB 2.002 70.845 68.868 -0.042 0.000 1.219 5 T HN 0.335 nan 8.240 nan 0.000 0.506 6 V N 4.159 124.040 119.914 -0.055 0.000 2.483 6 V HA 0.612 4.728 4.120 -0.006 0.000 0.297 6 V C -0.207 175.817 176.094 -0.116 0.000 1.027 6 V CA -0.805 61.456 62.300 -0.066 0.000 0.855 6 V CB 1.131 32.918 31.823 -0.060 0.000 0.995 6 V HN 0.848 nan 8.190 nan 0.000 0.424 7 I N 3.107 123.582 120.570 -0.159 0.000 2.603 7 I HA 0.800 4.967 4.170 -0.006 0.000 0.300 7 I C -2.760 173.181 176.117 -0.294 0.000 1.017 7 I CA -2.783 58.301 61.300 -0.360 0.000 1.098 7 I CB 2.239 39.973 38.000 -0.444 0.000 1.279 7 I HN 0.338 nan 8.210 nan 0.000 0.437 8 P HA 0.092 nan 4.420 nan 0.000 0.271 8 P C -0.788 176.485 177.300 -0.045 0.000 1.218 8 P CA -0.199 62.816 63.100 -0.143 0.000 0.780 8 P CB 0.377 32.031 31.700 -0.077 0.000 0.901 9 N N 1.638 120.326 118.700 -0.020 0.000 2.971 9 N HA 0.061 4.798 4.740 -0.006 0.000 0.294 9 N C -1.090 174.448 175.510 0.047 0.000 1.210 9 N CA 0.327 53.384 53.050 0.011 0.000 1.157 9 N CB -0.882 37.593 38.487 -0.020 0.000 1.450 9 N HN 0.178 nan 8.380 nan 0.000 0.527 10 T N 1.176 115.798 114.554 0.113 0.000 2.881 10 T HA 0.272 4.618 4.350 -0.006 0.000 0.291 10 T C -0.211 174.570 174.700 0.134 0.000 0.990 10 T CA -0.578 61.598 62.100 0.127 0.000 0.976 10 T CB 1.385 70.348 68.868 0.158 0.000 0.970 10 T HN -0.090 nan 8.240 nan 0.000 0.438 11 V N 2.564 122.525 119.914 0.079 0.000 2.649 11 V HA 0.564 4.680 4.120 -0.006 0.000 0.292 11 V C 1.402 177.514 176.094 0.030 0.000 1.055 11 V CA 0.850 63.182 62.300 0.054 0.000 1.023 11 V CB 0.965 32.811 31.823 0.038 0.000 0.992 11 V HN 1.272 nan 8.190 nan 0.000 0.480 12 G N 3.722 112.527 108.800 0.008 0.000 2.136 12 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.242 12 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.242 12 G C -0.162 174.702 174.900 -0.061 0.000 0.989 12 G CA 0.043 45.132 45.100 -0.018 0.000 0.682 12 G HN 0.837 nan 8.290 nan 0.000 0.522 13 V N 1.451 121.291 119.914 -0.124 0.000 2.350 13 V HA 0.487 4.603 4.120 -0.006 0.000 0.285 13 V C -2.066 173.705 176.094 -0.538 0.000 1.014 13 V CA -1.831 60.279 62.300 -0.317 0.000 0.831 13 V CB 1.967 33.574 31.823 -0.361 0.000 1.000 13 V HN 0.137 nan 8.190 nan 0.000 0.433 14 P HA 0.376 nan 4.420 nan 0.000 0.282 14 P C -1.356 175.760 177.300 -0.308 0.000 1.262 14 P CA -0.145 62.819 63.100 -0.227 0.000 0.773 14 P CB 0.251 31.924 31.700 -0.045 0.000 0.879 15 Y N 1.532 121.890 120.300 0.096 0.000 2.377 15 Y HA 0.396 4.942 4.550 -0.006 0.000 0.339 15 Y C 0.908 176.884 175.900 0.128 0.000 1.011 15 Y CA -0.640 57.524 58.100 0.107 0.000 1.093 15 Y CB 1.732 40.249 38.460 0.095 0.000 1.201 15 Y HN 0.049 nan 8.280 nan 0.000 0.455 16 K N 2.017 122.600 120.400 0.304 0.000 2.211 16 K HA 0.411 4.727 4.320 -0.006 0.000 0.275 16 K C -0.565 176.214 176.600 0.298 0.000 1.024 16 K CA -0.399 56.050 56.287 0.269 0.000 0.887 16 K CB 1.948 34.605 32.500 0.261 0.000 1.084 16 K HN 0.663 nan 8.250 nan 0.000 0.463 17 T N 2.987 117.675 114.554 0.223 0.000 2.812 17 T HA 0.352 4.698 4.350 -0.006 0.000 0.282 17 T C -1.269 173.421 174.700 -0.017 0.000 0.990 17 T CA -0.768 61.439 62.100 0.178 0.000 0.960 17 T CB 0.627 69.659 68.868 0.272 0.000 0.948 17 T HN 0.343 nan 8.240 nan 0.000 0.438 18 L N 7.014 128.150 121.223 -0.146 0.000 2.260 18 L HA 0.609 4.945 4.340 -0.006 0.000 0.289 18 L C -0.731 176.056 176.870 -0.138 0.000 1.057 18 L CA -0.221 54.426 54.840 -0.321 0.000 0.811 18 L CB 0.874 42.525 42.059 -0.680 0.000 1.184 18 L HN 0.442 nan 8.230 nan 0.000 0.429 19 V N 5.247 125.039 119.914 -0.203 0.000 2.348 19 V HA 0.314 4.430 4.120 -0.006 0.000 0.270 19 V C -0.043 176.062 176.094 0.018 0.000 1.037 19 V CA -0.468 61.759 62.300 -0.122 0.000 0.872 19 V CB 0.844 32.582 31.823 -0.142 0.000 1.002 19 V HN 0.816 nan 8.190 nan 0.000 0.464 20 N N 4.233 122.955 118.700 0.037 0.000 2.626 20 N HA 0.281 5.017 4.740 -0.006 0.000 0.242 20 N C -0.320 175.024 175.510 -0.276 0.000 1.005 20 N CA -0.477 52.539 53.050 -0.057 0.000 0.905 20 N CB 0.736 39.219 38.487 -0.006 0.000 1.128 20 N HN 0.621 nan 8.380 nan 0.000 0.512 21 R N 3.714 123.911 120.500 -0.504 0.000 2.221 21 R HA 0.367 4.703 4.340 -0.006 0.000 0.327 21 R C -2.261 173.865 176.300 -0.290 0.000 1.033 21 R CA -1.762 53.816 56.100 -0.871 0.000 0.887 21 R CB 0.618 30.066 30.300 -1.420 0.000 1.057 21 R HN 0.398 nan 8.270 nan 0.000 0.455 22 P HA 0.004 nan 4.420 nan 0.000 0.263 22 P C 0.270 177.579 177.300 0.014 0.000 1.195 22 P CA 0.773 63.844 63.100 -0.048 0.000 0.762 22 P CB 0.831 32.514 31.700 -0.028 0.000 0.799 23 G N 1.696 110.461 108.800 -0.058 0.000 2.159 23 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.256 23 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.256 23 G C -0.492 174.164 174.900 -0.406 0.000 0.977 23 G CA -0.156 44.820 45.100 -0.206 0.000 0.652 23 G HN 0.521 nan 8.290 nan 0.000 0.531 24 Y N 0.053 120.287 120.300 -0.111 0.000 2.512 24 Y HA 0.691 5.237 4.550 -0.006 0.000 0.348 24 Y C 0.683 176.565 175.900 -0.030 0.000 0.990 24 Y CA -0.417 57.642 58.100 -0.068 0.000 1.033 24 Y CB 1.965 40.354 38.460 -0.119 0.000 1.259 24 Y HN 0.142 nan 8.280 nan 0.000 0.461 25 S N 3.424 119.219 115.700 0.160 0.000 2.552 25 S HA 0.172 4.638 4.470 -0.006 0.000 0.289 25 S C -2.444 172.217 174.600 0.102 0.000 1.304 25 S CA -0.972 57.282 58.200 0.091 0.000 1.063 25 S CB 0.118 63.357 63.200 0.065 0.000 0.848 25 S HN 0.288 nan 8.310 nan 0.000 0.499 26 P HA 0.148 nan 4.420 nan 0.000 0.269 26 P C -0.635 176.669 177.300 0.007 0.000 1.209 26 P CA 0.016 63.131 63.100 0.025 0.000 0.776 26 P CB 0.367 32.065 31.700 -0.004 0.000 0.876 27 M N 2.501 122.091 119.600 -0.016 0.000 2.253 27 M HA 0.373 4.849 4.480 -0.006 0.000 0.314 27 M C -1.616 174.628 176.300 -0.092 0.000 1.019 27 M CA -0.902 54.355 55.300 -0.071 0.000 0.932 27 M CB 1.571 34.096 32.600 -0.126 0.000 1.606 27 M HN -0.057 nan 8.290 nan 0.000 0.430 28 V N 6.417 126.292 119.914 -0.066 0.000 2.370 28 V HA 0.477 4.593 4.120 -0.006 0.000 0.283 28 V C -0.488 175.604 176.094 -0.004 0.000 1.023 28 V CA -0.573 61.711 62.300 -0.027 0.000 0.857 28 V CB 1.443 33.295 31.823 0.049 0.000 0.985 28 V HN 0.782 nan 8.190 nan 0.000 0.443 29 L N 4.284 125.519 121.223 0.020 0.000 2.341 29 L HA 0.580 4.916 4.340 -0.006 0.000 0.278 29 L C 0.069 177.011 176.870 0.120 0.000 1.005 29 L CA -0.340 54.545 54.840 0.075 0.000 0.818 29 L CB 2.044 44.160 42.059 0.094 0.000 1.259 29 L HN 0.641 nan 8.230 nan 0.000 0.418 30 E N 4.309 124.580 120.200 0.119 0.000 2.146 30 E HA 0.486 4.832 4.350 -0.006 0.000 0.282 30 E C -1.218 175.465 176.600 0.139 0.000 0.989 30 E CA -0.514 55.961 56.400 0.126 0.000 0.799 30 E CB 1.058 30.808 29.700 0.084 0.000 1.088 30 E HN 0.504 nan 8.360 nan 0.000 0.397 31 M N 3.652 123.356 119.600 0.174 0.000 2.321 31 M HA 0.353 4.829 4.480 -0.006 0.000 0.315 31 M C -0.693 175.710 176.300 0.170 0.000 1.052 31 M CA -0.550 54.858 55.300 0.179 0.000 0.936 31 M CB 2.179 34.913 32.600 0.223 0.000 1.639 31 M HN 0.418 nan 8.290 nan 0.000 0.433 32 E N 3.367 123.632 120.200 0.109 0.000 2.263 32 E HA 0.420 4.767 4.350 -0.006 0.000 0.268 32 E C -1.737 174.902 176.600 0.065 0.000 0.884 32 E CA -0.542 55.900 56.400 0.070 0.000 0.766 32 E CB 2.027 31.734 29.700 0.011 0.000 1.196 32 E HN 0.697 nan 8.360 nan 0.000 0.416 33 L N 6.065 127.342 121.223 0.090 0.000 2.369 33 L HA 0.140 4.476 4.340 -0.006 0.000 0.279 33 L C 1.223 178.110 176.870 0.029 0.000 1.108 33 L CA 0.029 54.907 54.840 0.063 0.000 0.852 33 L CB 0.543 42.656 42.059 0.089 0.000 1.169 33 L HN 0.680 nan 8.230 nan 0.000 0.452 34 L N 2.281 123.508 121.223 0.006 0.000 2.162 34 L HA 0.075 4.411 4.340 -0.006 0.000 0.205 34 L C 0.679 177.546 176.870 -0.005 0.000 1.086 34 L CA 0.455 55.291 54.840 -0.006 0.000 0.778 34 L CB -0.049 41.998 42.059 -0.020 0.000 0.928 34 L HN 0.759 nan 8.230 nan 0.000 0.446 35 S N -1.645 114.051 115.700 -0.007 0.000 2.542 35 S HA 0.564 5.030 4.470 -0.006 0.000 0.276 35 S C -1.047 173.548 174.600 -0.009 0.000 1.148 35 S CA -0.882 57.314 58.200 -0.007 0.000 0.886 35 S CB 1.974 65.163 63.200 -0.018 0.000 1.109 35 S HN -0.215 nan 8.310 nan 0.000 0.458 36 V N 2.306 122.222 119.914 0.003 0.000 2.409 36 V HA 0.589 4.706 4.120 -0.006 0.000 0.290 36 V C -0.365 175.736 176.094 0.011 0.000 1.017 36 V CA -0.341 61.962 62.300 0.005 0.000 0.841 36 V CB 1.536 33.372 31.823 0.021 0.000 1.003 36 V HN 1.024 nan 8.190 nan 0.000 0.426 37 T N 6.630 121.182 114.554 -0.004 0.000 2.771 37 T HA 0.657 5.003 4.350 -0.006 0.000 0.281 37 T C -0.297 174.420 174.700 0.029 0.000 0.982 37 T CA -0.268 61.837 62.100 0.007 0.000 0.978 37 T CB 1.070 69.925 68.868 -0.023 0.000 0.930 37 T HN 0.376 nan 8.240 nan 0.000 0.447 38 L N 3.311 124.570 121.223 0.061 0.000 2.337 38 L HA 0.411 4.747 4.340 -0.006 0.000 0.269 38 L C 0.417 177.343 176.870 0.094 0.000 1.018 38 L CA -0.410 54.479 54.840 0.082 0.000 0.876 38 L CB 0.962 43.080 42.059 0.098 0.000 1.236 38 L HN 0.600 nan 8.230 nan 0.000 0.436 39 E N 5.989 126.212 120.200 0.039 0.000 2.055 39 E HA 0.318 4.665 4.350 -0.006 0.000 0.274 39 E C -2.359 174.196 176.600 -0.074 0.000 0.949 39 E CA -1.837 54.548 56.400 -0.024 0.000 0.775 39 E CB 1.316 31.001 29.700 -0.025 0.000 1.097 39 E HN 0.206 nan 8.360 nan 0.000 0.404 40 P HA 0.094 nan 4.420 nan 0.000 0.277 40 P C -0.680 176.464 177.300 -0.261 0.000 1.240 40 P CA -0.469 62.509 63.100 -0.204 0.000 0.798 40 P CB 0.962 32.489 31.700 -0.287 0.000 0.979 41 T N 2.656 117.054 114.554 -0.260 0.000 2.779 41 T HA 0.306 4.653 4.350 -0.006 0.000 0.296 41 T C 0.375 174.788 174.700 -0.477 0.000 0.938 41 T CA -0.047 61.882 62.100 -0.285 0.000 1.119 41 T CB -0.306 68.473 68.868 -0.148 0.000 0.891 41 T HN 0.176 nan 8.240 nan 0.000 0.526 42 L N 2.672 123.695 121.223 -0.332 0.000 2.322 42 L HA 0.554 4.890 4.340 -0.006 0.000 0.279 42 L C 0.333 177.173 176.870 -0.050 0.000 1.036 42 L CA -0.668 54.003 54.840 -0.281 0.000 0.807 42 L CB 1.601 43.374 42.059 -0.476 0.000 1.226 42 L HN 0.545 nan 8.230 nan 0.000 0.433 43 S N 3.188 118.954 115.700 0.110 0.000 2.745 43 S HA 0.327 4.794 4.470 -0.006 0.000 0.283 43 S C -0.630 174.099 174.600 0.215 0.000 1.170 43 S CA -0.494 57.817 58.200 0.185 0.000 1.119 43 S CB 1.270 64.613 63.200 0.238 0.000 1.035 43 S HN 0.397 nan 8.310 nan 0.000 0.483 44 L N 3.746 125.073 121.223 0.174 0.000 2.500 44 L HA 0.256 4.593 4.340 -0.006 0.000 0.272 44 L C 0.673 177.472 176.870 -0.118 0.000 1.149 44 L CA 0.694 55.485 54.840 -0.083 0.000 0.897 44 L CB 0.255 42.239 42.059 -0.125 0.000 1.178 44 L HN 0.492 nan 8.230 nan 0.000 0.473 45 D N 3.663 123.955 120.400 -0.180 0.000 2.144 45 D HA 0.034 4.671 4.640 -0.006 0.000 0.207 45 D C -0.512 175.733 176.300 -0.093 0.000 0.970 45 D CA 1.855 55.800 54.000 -0.091 0.000 0.853 45 D CB 0.147 40.992 40.800 0.076 0.000 1.007 45 D HN 0.614 nan 8.370 nan 0.000 0.469 46 Y N -1.455 118.724 120.300 -0.201 0.000 2.741 46 Y HA 0.449 4.995 4.550 -0.006 0.000 0.339 46 Y C -1.541 174.259 175.900 -0.167 0.000 1.226 46 Y CA -1.890 56.139 58.100 -0.119 0.000 1.072 46 Y CB 0.448 39.004 38.460 0.160 0.000 1.331 46 Y HN -0.166 nan 8.280 nan 0.000 0.453 47 I N -0.469 120.162 120.570 0.101 0.000 2.693 47 I HA 0.910 5.076 4.170 -0.006 0.000 0.303 47 I C -0.533 175.649 176.117 0.108 0.000 1.025 47 I CA -0.680 60.636 61.300 0.027 0.000 1.086 47 I CB 2.222 40.216 38.000 -0.010 0.000 1.268 47 I HN 0.803 nan 8.210 nan 0.000 0.440 48 T N 3.900 118.437 114.554 -0.029 0.000 2.907 48 T HA 0.837 5.183 4.350 -0.006 0.000 0.292 48 T C -0.706 173.760 174.700 -0.389 0.000 1.043 48 T CA -0.203 61.791 62.100 -0.177 0.000 1.003 48 T CB 0.899 69.552 68.868 -0.358 0.000 1.084 48 T HN 1.128 nan 8.240 nan 0.000 0.483 49 c N 1.679 119.993 118.600 -0.476 0.000 3.276 49 c HA 0.712 5.278 4.570 -0.006 0.000 0.370 49 c C -0.343 173.548 174.090 -0.331 0.000 1.624 49 c CA -1.097 54.714 56.329 -0.863 0.000 1.179 49 c CB 0.718 42.961 42.510 -0.445 0.000 1.909 49 c HN 0.934 nan 8.230 nan 0.000 0.434 50 E N 0.592 120.707 120.200 -0.142 0.000 2.360 50 E HA 0.426 4.772 4.350 -0.006 0.000 0.269 50 E C -0.789 175.802 176.600 -0.015 0.000 1.022 50 E CA -0.122 56.296 56.400 0.029 0.000 0.887 50 E CB 0.531 30.277 29.700 0.077 0.000 0.990 50 E HN 0.598 nan 8.360 nan 0.000 0.426 51 Y N 2.267 122.583 120.300 0.026 0.000 2.334 51 Y HA 0.445 4.992 4.550 -0.006 0.000 0.325 51 Y C -0.414 175.481 175.900 -0.010 0.000 1.308 51 Y CA -1.010 57.083 58.100 -0.011 0.000 1.389 51 Y CB 0.630 39.076 38.460 -0.024 0.000 1.328 51 Y HN 0.227 nan 8.280 nan 0.000 0.532 52 K N 0.998 121.539 120.400 0.235 0.000 2.507 52 K HA 0.336 4.653 4.320 -0.006 0.000 0.252 52 K C -1.483 175.168 176.600 0.085 0.000 0.943 52 K CA -0.584 55.769 56.287 0.109 0.000 0.808 52 K CB 1.408 33.920 32.500 0.021 0.000 1.142 52 K HN 0.916 nan 8.250 nan 0.000 0.426 53 T N 3.304 117.898 114.554 0.067 0.000 2.794 53 T HA 0.139 4.485 4.350 -0.006 0.000 0.304 53 T C -0.058 174.523 174.700 -0.200 0.000 0.973 53 T CA -0.445 61.592 62.100 -0.104 0.000 0.972 53 T CB 0.469 69.251 68.868 -0.144 0.000 0.952 53 T HN 0.242 nan 8.240 nan 0.000 0.509 54 V N 6.118 125.833 119.914 -0.331 0.000 2.405 54 V HA 0.259 4.376 4.120 -0.006 0.000 0.264 54 V C 0.183 176.132 176.094 -0.242 0.000 1.048 54 V CA -0.267 61.840 62.300 -0.323 0.000 0.966 54 V CB -0.300 31.228 31.823 -0.492 0.000 1.015 54 V HN 0.733 nan 8.190 nan 0.000 0.477 55 I N 8.278 128.766 120.570 -0.136 0.000 2.420 55 I HA 0.419 4.586 4.170 -0.006 0.000 0.282 55 I C -1.620 174.486 176.117 -0.018 0.000 1.019 55 I CA -1.412 59.835 61.300 -0.088 0.000 1.130 55 I CB 1.450 39.379 38.000 -0.117 0.000 1.262 55 I HN 0.492 nan 8.210 nan 0.000 0.454 56 P HA 0.329 nan 4.420 nan 0.000 0.289 56 P C -0.326 177.001 177.300 0.044 0.000 1.299 56 P CA -0.577 62.547 63.100 0.039 0.000 0.766 56 P CB 0.539 32.277 31.700 0.063 0.000 1.226 57 S N 1.505 117.235 115.700 0.050 0.000 2.537 57 S HA 0.180 4.646 4.470 -0.006 0.000 0.286 57 S C -1.847 172.801 174.600 0.079 0.000 1.299 57 S CA -0.456 57.775 58.200 0.053 0.000 1.067 57 S CB -0.745 62.483 63.200 0.048 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.064 nan 4.420 nan 0.000 0.275 58 P C -0.988 176.403 177.300 0.151 0.000 1.227 58 P CA -0.368 62.796 63.100 0.107 0.000 0.781 58 P CB 0.290 32.040 31.700 0.083 0.000 0.906 59 Y N 3.856 124.191 120.300 0.059 0.000 2.613 59 Y HA 0.214 4.760 4.550 -0.006 0.000 0.354 59 Y C -0.422 175.533 175.900 0.092 0.000 1.063 59 Y CA -0.596 57.546 58.100 0.070 0.000 1.384 59 Y CB -0.113 38.385 38.460 0.063 0.000 1.199 59 Y HN 0.034 nan 8.280 nan 0.000 0.517 60 V N 7.487 127.289 119.914 -0.187 0.000 2.353 60 V HA 0.167 4.283 4.120 -0.006 0.000 0.264 60 V C 0.198 176.092 176.094 -0.333 0.000 1.049 60 V CA -0.782 61.430 62.300 -0.147 0.000 0.896 60 V CB 0.453 32.305 31.823 0.049 0.000 1.025 60 V HN 0.456 nan 8.190 nan 0.000 0.475 61 K N 4.222 124.357 120.400 -0.441 0.000 2.263 61 K HA 0.318 4.634 4.320 -0.006 0.000 0.282 61 K C -0.592 175.922 176.600 -0.143 0.000 1.089 61 K CA -0.227 55.829 56.287 -0.385 0.000 0.907 61 K CB 0.765 33.079 32.500 -0.311 0.000 1.148 61 K HN 0.731 nan 8.250 nan 0.000 0.470 62 c N 2.401 120.932 118.600 -0.116 0.000 2.514 62 c HA 0.134 4.700 4.570 -0.006 0.000 0.392 62 c C 1.202 175.276 174.090 -0.026 0.000 1.294 62 c CA -0.638 55.643 56.329 -0.079 0.000 1.957 62 c CB -0.977 41.437 42.510 -0.160 0.000 2.541 62 c HN 0.968 nan 8.230 nan 0.000 0.569 63 c N 2.798 121.406 118.600 0.013 0.000 4.358 63 c HA -0.040 4.526 4.570 -0.006 0.000 0.287 63 c C 0.984 175.093 174.090 0.032 0.000 1.414 63 c CA 0.914 57.270 56.329 0.046 0.000 1.949 63 c CB -2.678 39.889 42.510 0.095 0.000 1.274 63 c HN 1.311 nan 8.230 nan 0.000 0.793 64 G N -1.448 107.362 108.800 0.017 0.000 2.682 64 G HA2 0.685 4.642 3.960 -0.006 0.000 0.290 64 G HA3 0.685 4.642 3.960 -0.006 0.000 0.290 64 G C -1.100 173.814 174.900 0.024 0.000 1.425 64 G CA 0.196 45.310 45.100 0.025 0.000 0.807 64 G HN 0.226 nan 8.290 nan 0.000 0.482 65 T N 0.846 115.424 114.554 0.040 0.000 2.772 65 T HA 0.658 5.005 4.350 -0.006 0.000 0.288 65 T C 0.455 175.202 174.700 0.077 0.000 0.994 65 T CA 0.071 62.197 62.100 0.044 0.000 0.951 65 T CB 1.284 70.173 68.868 0.035 0.000 0.933 65 T HN 0.965 nan 8.240 nan 0.000 0.447 66 A N 3.533 126.410 122.820 0.094 0.000 2.322 66 A HA 0.607 4.923 4.320 -0.006 0.000 0.269 66 A C 0.268 177.915 177.584 0.106 0.000 1.094 66 A CA -0.765 51.380 52.037 0.180 0.000 0.807 66 A CB 0.306 19.454 19.000 0.248 0.000 1.047 66 A HN 0.879 nan 8.150 nan 0.000 0.487 67 E N 0.713 120.974 120.200 0.100 0.000 2.224 67 E HA 0.443 4.789 4.350 -0.006 0.000 0.265 67 E C -1.318 175.307 176.600 0.042 0.000 0.878 67 E CA -0.708 55.722 56.400 0.049 0.000 0.759 67 E CB 1.162 30.882 29.700 0.034 0.000 1.164 67 E HN 0.415 nan 8.360 nan 0.000 0.414 68 c N 3.182 121.797 118.600 0.026 0.000 2.576 68 c HA 0.213 4.779 4.570 -0.006 0.000 0.401 68 c C 0.350 174.469 174.090 0.047 0.000 1.314 68 c CA -0.121 56.232 56.329 0.040 0.000 1.855 68 c CB -0.492 42.027 42.510 0.015 0.000 2.537 68 c HN 0.691 nan 8.230 nan 0.000 0.578 69 K N 2.451 122.893 120.400 0.069 0.000 2.206 69 K HA 0.242 4.558 4.320 -0.006 0.000 0.264 69 K C -0.571 176.053 176.600 0.041 0.000 0.967 69 K CA -0.370 55.933 56.287 0.027 0.000 0.844 69 K CB 0.712 33.203 32.500 -0.015 0.000 1.099 69 K HN 0.710 nan 8.250 nan 0.000 0.441 70 D N 3.570 123.968 120.400 -0.004 0.000 2.342 70 D HA 0.030 4.666 4.640 -0.006 0.000 0.260 70 D C -0.878 175.305 176.300 -0.195 0.000 1.278 70 D CA 0.206 54.189 54.000 -0.029 0.000 0.910 70 D CB 0.482 41.274 40.800 -0.014 0.000 1.079 70 D HN 0.210 nan 8.370 nan 0.000 0.496 71 K N 2.936 123.039 120.400 -0.495 0.000 2.159 71 K HA 0.231 4.547 4.320 -0.006 0.000 0.266 71 K C -0.276 176.031 176.600 -0.488 0.000 0.975 71 K CA -0.948 54.936 56.287 -0.672 0.000 0.865 71 K CB 1.151 32.931 32.500 -1.199 0.000 1.087 71 K HN 0.277 nan 8.250 nan 0.000 0.446 72 N N 4.001 122.519 118.700 -0.302 0.000 2.895 72 N HA 0.129 4.865 4.740 -0.006 0.000 0.277 72 N C -1.424 173.968 175.510 -0.196 0.000 1.185 72 N CA 0.109 53.045 53.050 -0.189 0.000 1.106 72 N CB -0.219 38.190 38.487 -0.130 0.000 1.422 72 N HN 0.397 nan 8.380 nan 0.000 0.521 73 L N 1.923 123.032 121.223 -0.189 0.000 2.388 73 L HA 0.614 4.950 4.340 -0.006 0.000 0.264 73 L C -2.180 174.683 176.870 -0.012 0.000 0.998 73 L CA -2.316 52.436 54.840 -0.147 0.000 0.817 73 L CB 2.300 44.196 42.059 -0.271 0.000 1.338 73 L HN 0.242 nan 8.230 nan 0.000 0.414 74 P HA 0.121 nan 4.420 nan 0.000 0.271 74 P C -0.681 176.620 177.300 0.001 0.000 1.226 74 P CA 0.080 63.166 63.100 -0.023 0.000 0.765 74 P CB 0.399 32.068 31.700 -0.052 0.000 0.835 75 D N 0.408 120.773 120.400 -0.057 0.000 2.772 75 D HA -0.247 4.389 4.640 -0.006 0.000 0.233 75 D C -0.430 175.869 176.300 -0.002 0.000 1.143 75 D CA 0.723 54.679 54.000 -0.073 0.000 0.700 75 D CB -1.500 39.203 40.800 -0.162 0.000 1.076 75 D HN 0.442 nan 8.370 nan 0.000 0.430 76 Y N 0.871 121.143 120.300 -0.046 0.000 2.632 76 Y HA 0.220 4.766 4.550 -0.006 0.000 0.329 76 Y C 0.174 176.053 175.900 -0.034 0.000 1.174 76 Y CA 0.300 58.387 58.100 -0.022 0.000 1.469 76 Y CB 0.562 38.998 38.460 -0.040 0.000 1.242 76 Y HN -0.136 nan 8.280 nan 0.000 0.540 77 S N 5.552 120.851 115.700 -0.668 0.000 2.532 77 S HA 0.555 5.021 4.470 -0.006 0.000 0.299 77 S C -1.430 172.775 174.600 -0.659 0.000 1.105 77 S CA -0.739 57.166 58.200 -0.492 0.000 1.018 77 S CB 1.307 64.352 63.200 -0.258 0.000 1.021 77 S HN 0.772 nan 8.310 nan 0.000 0.483 78 c N 3.558 121.905 118.600 -0.422 0.000 2.535 78 c HA 0.798 5.365 4.570 -0.006 0.000 0.319 78 c C -1.128 172.847 174.090 -0.193 0.000 1.171 78 c CA -0.475 55.688 56.329 -0.276 0.000 1.394 78 c CB 0.730 43.149 42.510 -0.152 0.000 1.990 78 c HN 1.022 nan 8.230 nan 0.000 0.466 79 K N 4.250 124.514 120.400 -0.227 0.000 2.550 79 K HA 0.647 4.964 4.320 -0.006 0.000 0.252 79 K C -1.663 174.580 176.600 -0.594 0.000 0.943 79 K CA -0.462 55.566 56.287 -0.432 0.000 0.806 79 K CB 1.957 34.128 32.500 -0.548 0.000 1.289 79 K HN 0.513 nan 8.250 nan 0.000 0.435 80 V N 5.152 124.757 119.914 -0.514 0.000 2.350 80 V HA 0.431 4.548 4.120 -0.006 0.000 0.276 80 V C -0.830 174.995 176.094 -0.449 0.000 1.028 80 V CA -0.541 61.553 62.300 -0.343 0.000 0.860 80 V CB 0.427 32.177 31.823 -0.122 0.000 0.990 80 V HN 0.531 nan 8.190 nan 0.000 0.453 81 F N 3.084 123.048 119.950 0.022 0.000 2.404 81 F HA 0.517 5.040 4.527 -0.006 0.000 0.354 81 F C 1.016 176.830 175.800 0.024 0.000 1.122 81 F CA -0.626 57.387 58.000 0.021 0.000 1.080 81 F CB 1.461 40.474 39.000 0.022 0.000 1.131 81 F HN 0.522 nan 8.300 nan 0.000 0.471 82 T N -1.103 113.552 114.554 0.169 0.000 2.918 82 T HA 0.550 4.896 4.350 -0.006 0.000 0.283 82 T C 0.867 175.632 174.700 0.109 0.000 1.001 82 T CA -0.265 61.899 62.100 0.107 0.000 1.041 82 T CB 1.466 70.373 68.868 0.065 0.000 1.028 82 T HN 1.230 nan 8.240 nan 0.000 0.511 83 G N 0.567 109.417 108.800 0.083 0.000 2.246 83 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.273 83 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.273 83 G C 0.036 174.993 174.900 0.096 0.000 1.055 83 G CA -0.029 45.116 45.100 0.075 0.000 0.851 83 G HN 1.804 nan 8.290 nan 0.000 0.500 84 V N -2.812 117.169 119.914 0.111 0.000 2.567 84 V HA 0.775 4.891 4.120 -0.006 0.000 0.289 84 V C -0.014 176.175 176.094 0.158 0.000 1.049 84 V CA -1.411 60.962 62.300 0.122 0.000 0.969 84 V CB 1.768 33.655 31.823 0.108 0.000 0.995 84 V HN 0.612 nan 8.190 nan 0.000 0.471 85 Y N 6.149 126.448 120.300 -0.002 0.000 2.662 85 Y HA 0.562 5.108 4.550 -0.006 0.000 0.358 85 Y C -2.557 173.290 175.900 -0.089 0.000 1.041 85 Y CA -2.471 55.587 58.100 -0.070 0.000 1.184 85 Y CB 1.453 39.866 38.460 -0.078 0.000 1.114 85 Y HN 0.669 nan 8.280 nan 0.000 0.650 86 P HA 0.240 nan 4.420 nan 0.000 0.279 86 P C -1.083 176.058 177.300 -0.265 0.000 1.239 86 P CA 0.130 63.166 63.100 -0.106 0.000 0.789 86 P CB 1.201 32.881 31.700 -0.034 0.000 0.933 87 F N 1.468 121.393 119.950 -0.043 0.000 2.469 87 F HA 0.485 5.008 4.527 -0.006 0.000 0.332 87 F C 0.988 176.790 175.800 0.004 0.000 1.103 87 F CA -0.524 57.461 58.000 -0.026 0.000 0.979 87 F CB 1.728 40.727 39.000 -0.001 0.000 1.137 87 F HN 0.122 nan 8.300 nan 0.000 0.463 88 M N 1.432 121.166 119.600 0.223 0.000 2.826 88 M HA 0.166 4.643 4.480 -0.006 0.000 0.288 88 M C 0.584 177.024 176.300 0.233 0.000 1.141 88 M CA -0.712 54.707 55.300 0.199 0.000 0.816 88 M CB 1.426 34.141 32.600 0.192 0.000 1.704 88 M HN 0.850 nan 8.290 nan 0.000 0.497 89 W N 0.787 122.131 121.300 0.074 0.000 2.321 89 W HA -0.084 4.572 4.660 -0.006 0.000 0.306 89 W C 1.147 177.709 176.519 0.073 0.000 1.217 89 W CA 2.024 59.404 57.345 0.060 0.000 1.257 89 W CB -0.308 29.176 29.460 0.040 0.000 1.145 89 W HN 0.560 nan 8.180 nan 0.000 0.509 90 G N -0.186 108.488 108.800 -0.211 0.000 3.814 90 G HA2 0.464 4.420 3.960 -0.006 0.000 0.293 90 G HA3 0.464 4.420 3.960 -0.006 0.000 0.293 90 G C 0.297 175.104 174.900 -0.154 0.000 1.243 90 G CA 0.124 44.913 45.100 -0.518 0.000 1.053 90 G HN 0.809 nan 8.290 nan 0.000 0.562 91 G N -0.465 108.327 108.800 -0.014 0.000 2.472 91 G HA2 0.374 4.331 3.960 -0.006 0.000 0.205 91 G HA3 0.374 4.331 3.960 -0.006 0.000 0.205 91 G C 0.245 175.243 174.900 0.163 0.000 1.270 91 G CA -0.289 44.907 45.100 0.161 0.000 0.974 91 G HN 1.386 nan 8.290 nan 0.000 0.542 92 A N -0.892 121.879 122.820 -0.080 0.000 2.477 92 A HA 0.530 4.846 4.320 -0.006 0.000 0.246 92 A C 0.731 178.163 177.584 -0.253 0.000 1.078 92 A CA 1.147 52.852 52.037 -0.554 0.000 0.770 92 A CB 0.319 18.804 19.000 -0.859 0.000 1.011 92 A HN 1.857 nan 8.150 nan 0.000 0.494 93 Y N 1.893 121.976 120.300 -0.363 0.000 2.314 93 Y HA 0.004 4.550 4.550 -0.006 0.000 0.293 93 Y C 0.827 176.618 175.900 -0.181 0.000 1.129 93 Y CA 0.489 58.474 58.100 -0.192 0.000 1.201 93 Y CB -0.012 38.362 38.460 -0.144 0.000 0.999 93 Y HN 0.575 nan 8.280 nan 0.000 0.541 94 c N 0.545 118.938 118.600 -0.345 0.000 2.391 94 c HA 0.195 4.762 4.570 -0.006 0.000 0.339 94 c C 1.505 175.499 174.090 -0.161 0.000 1.205 94 c CA -1.107 55.050 56.329 -0.286 0.000 1.937 94 c CB 0.151 42.536 42.510 -0.209 0.000 2.341 94 c HN 0.575 nan 8.230 nan 0.000 0.516 95 F N 1.469 121.317 119.950 -0.169 0.000 2.206 95 F HA 0.094 4.617 4.527 -0.006 0.000 0.298 95 F C 1.360 177.159 175.800 -0.003 0.000 1.090 95 F CA 0.609 58.561 58.000 -0.081 0.000 1.323 95 F CB -0.164 38.791 39.000 -0.075 0.000 1.028 95 F HN 0.494 nan 8.300 nan 0.000 0.492 96 c N 2.623 121.154 118.600 -0.116 0.000 2.605 96 c HA 0.073 4.639 4.570 -0.006 0.000 0.404 96 c C 1.710 175.814 174.090 0.024 0.000 1.284 96 c CA -0.699 55.542 56.329 -0.146 0.000 2.199 96 c CB 0.512 43.021 42.510 -0.002 0.000 2.647 96 c HN 0.502 nan 8.230 nan 0.000 0.604 97 D N 0.924 121.302 120.400 -0.036 0.000 2.162 97 D HA -0.027 4.609 4.640 -0.006 0.000 0.205 97 D C 1.671 177.970 176.300 -0.001 0.000 0.964 97 D CA 1.477 55.444 54.000 -0.054 0.000 0.847 97 D CB 0.206 40.886 40.800 -0.199 0.000 0.988 97 D HN 0.709 nan 8.370 nan 0.000 0.480 98 A N 0.316 123.135 122.820 -0.002 0.000 2.141 98 A HA 0.089 4.405 4.320 -0.006 0.000 0.201 98 A C 1.218 178.823 177.584 0.034 0.000 1.344 98 A CA -0.104 51.943 52.037 0.016 0.000 0.971 98 A CB 0.310 19.301 19.000 -0.014 0.000 1.035 98 A HN -0.101 nan 8.150 nan 0.000 0.480 99 E N 2.215 122.432 120.200 0.028 0.000 2.335 99 E HA 0.086 4.433 4.350 -0.006 0.000 0.191 99 E C -0.559 176.062 176.600 0.035 0.000 1.150 99 E CA -0.058 56.360 56.400 0.030 0.000 1.001 99 E CB -0.200 29.516 29.700 0.027 0.000 1.127 99 E HN 0.503 nan 8.360 nan 0.000 0.462 100 N N 0.675 119.401 118.700 0.043 0.000 2.405 100 N HA 0.297 5.033 4.740 -0.006 0.000 0.299 100 N C -0.326 175.208 175.510 0.040 0.000 1.075 100 N CA -0.271 52.798 53.050 0.031 0.000 0.884 100 N CB 1.868 40.373 38.487 0.030 0.000 1.194 100 N HN 0.000 nan 8.380 nan 0.000 0.491 101 T N -2.130 112.435 114.554 0.019 0.000 2.893 101 T HA 0.370 4.716 4.350 -0.006 0.000 0.291 101 T C -0.610 174.106 174.700 0.027 0.000 1.028 101 T CA -0.910 61.213 62.100 0.039 0.000 0.995 101 T CB 2.386 71.272 68.868 0.031 0.000 1.051 101 T HN 0.393 nan 8.240 nan 0.000 0.470 102 Q N 1.883 121.746 119.800 0.106 0.000 2.333 102 Q HA 0.531 4.867 4.340 -0.006 0.000 0.268 102 Q C -1.581 174.522 176.000 0.172 0.000 1.007 102 Q CA -0.912 54.971 55.803 0.132 0.000 0.810 102 Q CB 1.713 30.562 28.738 0.184 0.000 1.264 102 Q HN 0.797 nan 8.270 nan 0.000 0.452 103 L N 3.257 124.568 121.223 0.146 0.000 2.255 103 L HA 0.413 4.749 4.340 -0.006 0.000 0.289 103 L C -0.985 175.977 176.870 0.155 0.000 1.046 103 L CA 0.028 54.955 54.840 0.145 0.000 0.816 103 L CB 1.303 43.507 42.059 0.241 0.000 1.197 103 L HN 0.512 nan 8.230 nan 0.000 0.427 104 S N 4.769 120.548 115.700 0.133 0.000 2.457 104 S HA 0.402 4.868 4.470 -0.006 0.000 0.289 104 S C -0.697 173.918 174.600 0.024 0.000 1.163 104 S CA -0.608 57.673 58.200 0.135 0.000 1.078 104 S CB 0.920 64.294 63.200 0.289 0.000 0.987 104 S HN 0.736 nan 8.310 nan 0.000 0.482 105 E N 1.697 121.901 120.200 0.007 0.000 2.266 105 E HA 0.820 5.166 4.350 -0.006 0.000 0.268 105 E C -1.220 175.328 176.600 -0.086 0.000 0.879 105 E CA -1.266 55.090 56.400 -0.073 0.000 0.762 105 E CB 1.905 31.614 29.700 0.015 0.000 1.199 105 E HN 0.521 nan 8.360 nan 0.000 0.422 106 A N 2.658 125.365 122.820 -0.187 0.000 2.589 106 A HA 0.593 4.909 4.320 -0.006 0.000 0.296 106 A C -1.477 176.060 177.584 -0.078 0.000 1.062 106 A CA -0.723 51.220 52.037 -0.157 0.000 0.686 106 A CB 1.525 20.372 19.000 -0.256 0.000 1.282 106 A HN 0.865 nan 8.150 nan 0.000 0.404 107 H N -0.519 118.501 119.070 -0.083 0.000 3.016 107 H HA 0.759 5.311 4.556 -0.006 0.000 0.362 107 H C -2.088 173.202 175.328 -0.063 0.000 1.233 107 H CA -0.873 55.163 56.048 -0.021 0.000 1.124 107 H CB 1.209 31.047 29.762 0.126 0.000 1.850 107 H HN 0.518 nan 8.280 nan 0.000 0.549 108 V N 1.746 121.643 119.914 -0.029 0.000 2.483 108 V HA 0.374 4.490 4.120 -0.006 0.000 0.295 108 V C 0.122 176.226 176.094 0.016 0.000 1.035 108 V CA -0.418 61.821 62.300 -0.101 0.000 0.896 108 V CB 1.453 33.159 31.823 -0.194 0.000 0.986 108 V HN 0.825 nan 8.190 nan 0.000 0.447 109 E N 1.993 122.190 120.200 -0.004 0.000 2.456 109 E HA 0.464 4.810 4.350 -0.006 0.000 0.276 109 E C -1.055 175.567 176.600 0.036 0.000 0.981 109 E CA -1.036 55.390 56.400 0.042 0.000 0.814 109 E CB 2.317 32.059 29.700 0.070 0.000 1.382 109 E HN 0.539 nan 8.360 nan 0.000 0.459 110 K N 0.676 121.092 120.400 0.027 0.000 2.326 110 K HA 0.154 4.470 4.320 -0.006 0.000 0.275 110 K C -0.068 176.540 176.600 0.013 0.000 1.018 110 K CA 0.030 56.326 56.287 0.015 0.000 0.962 110 K CB 1.263 33.757 32.500 -0.011 0.000 0.953 110 K HN 0.260 nan 8.250 nan 0.000 0.475 111 S N 1.427 117.132 115.700 0.009 0.000 2.614 111 S HA 0.008 4.475 4.470 -0.006 0.000 0.265 111 S C 0.773 175.375 174.600 0.002 0.000 1.303 111 S CA -0.373 57.831 58.200 0.006 0.000 1.000 111 S CB 0.727 63.927 63.200 0.001 0.000 0.935 111 S HN 0.519 nan 8.310 nan 0.000 0.551 112 E N 1.168 121.374 120.200 0.009 0.000 2.204 112 E HA -0.093 4.254 4.350 -0.006 0.000 0.195 112 E C 2.066 178.678 176.600 0.021 0.000 0.990 112 E CA 1.413 57.820 56.400 0.012 0.000 0.821 112 E CB -0.180 29.530 29.700 0.016 0.000 0.750 112 E HN 0.682 nan 8.360 nan 0.000 0.477 113 S N -0.485 115.235 115.700 0.033 0.000 2.453 113 S HA -0.128 4.338 4.470 -0.006 0.000 0.231 113 S C 2.005 176.643 174.600 0.063 0.000 1.005 113 S CA 0.588 58.825 58.200 0.062 0.000 0.949 113 S CB -0.627 62.623 63.200 0.084 0.000 0.774 113 S HN 0.353 nan 8.310 nan 0.000 0.510 114 c N 1.993 120.597 118.600 0.007 0.000 2.403 114 c HA -0.031 4.535 4.570 -0.006 0.000 0.282 114 c C 2.661 176.712 174.090 -0.065 0.000 1.297 114 c CA 1.018 57.323 56.329 -0.040 0.000 1.785 114 c CB -1.120 41.337 42.510 -0.087 0.000 1.963 114 c HN 0.647 nan 8.230 nan 0.000 0.507 115 K N -0.414 119.963 120.400 -0.038 0.000 2.243 115 K HA -0.045 4.272 4.320 -0.006 0.000 0.201 115 K C 1.896 178.573 176.600 0.128 0.000 1.051 115 K CA 1.335 57.586 56.287 -0.061 0.000 0.970 115 K CB -0.062 32.416 32.500 -0.037 0.000 0.755 115 K HN 0.497 nan 8.250 nan 0.000 0.465 116 T N 0.304 114.974 114.554 0.194 0.000 2.988 116 T HA 0.063 4.409 4.350 -0.006 0.000 0.240 116 T C 0.268 175.159 174.700 0.317 0.000 1.014 116 T CA 0.498 62.738 62.100 0.233 0.000 1.155 116 T CB 0.287 69.241 68.868 0.144 0.000 0.872 116 T HN -0.034 nan 8.240 nan 0.000 0.440 117 E N 1.866 122.256 120.200 0.316 0.000 2.063 117 E HA 0.490 4.836 4.350 -0.006 0.000 0.265 117 E C -1.164 175.625 176.600 0.315 0.000 0.919 117 E CA -0.402 56.231 56.400 0.387 0.000 0.756 117 E CB 0.661 30.614 29.700 0.423 0.000 1.120 117 E HN 0.516 nan 8.360 nan 0.000 0.414 118 F N -0.087 119.965 119.950 0.170 0.000 2.693 118 F HA 0.785 5.309 4.527 -0.005 0.000 0.309 118 F C -1.553 174.433 175.800 0.309 0.000 1.129 118 F CA -1.316 56.625 58.000 -0.099 0.000 0.948 118 F CB 1.064 39.989 39.000 -0.125 0.000 1.315 118 F HN 0.203 nan 8.300 nan 0.000 0.447 119 A N 1.538 124.529 122.820 0.286 0.000 2.342 119 A HA 0.808 5.125 4.320 -0.006 0.000 0.323 119 A C -1.096 176.584 177.584 0.161 0.000 1.125 119 A CA -0.745 51.492 52.037 0.334 0.000 0.785 119 A CB 1.163 20.421 19.000 0.429 0.000 1.221 119 A HN 0.834 nan 8.150 nan 0.000 0.463 120 S N 0.889 116.634 115.700 0.076 0.000 2.472 120 S HA 0.681 5.147 4.470 -0.006 0.000 0.303 120 S C -0.079 174.276 174.600 -0.408 0.000 1.099 120 S CA -0.316 57.774 58.200 -0.183 0.000 1.077 120 S CB 1.696 64.762 63.200 -0.224 0.000 1.031 120 S HN 1.322 nan 8.310 nan 0.000 0.487 121 A N 3.016 125.369 122.820 -0.778 0.000 2.253 121 A HA 0.683 5.000 4.320 -0.006 0.000 0.316 121 A C -1.205 175.873 177.584 -0.844 0.000 1.327 121 A CA -0.447 50.926 52.037 -1.107 0.000 0.917 121 A CB -0.133 17.593 19.000 -2.124 0.000 1.162 121 A HN 0.734 nan 8.150 nan 0.000 0.535 122 Y N 0.767 120.928 120.300 -0.231 0.000 2.487 122 Y HA 0.539 5.085 4.550 -0.007 0.000 0.337 122 Y C 0.763 176.746 175.900 0.138 0.000 1.076 122 Y CA -0.651 57.423 58.100 -0.043 0.000 1.115 122 Y CB 1.759 40.175 38.460 -0.073 0.000 1.235 122 Y HN 0.588 nan 8.280 nan 0.000 0.468 123 R N 1.780 122.455 120.500 0.293 0.000 2.215 123 R HA 0.658 4.994 4.340 -0.006 0.000 0.337 123 R C -0.898 175.443 176.300 0.069 0.000 1.010 123 R CA -0.645 55.597 56.100 0.238 0.000 0.871 123 R CB 0.859 31.323 30.300 0.274 0.000 1.134 123 R HN 0.722 nan 8.270 nan 0.000 0.477 124 A N 4.377 127.202 122.820 0.009 0.000 2.289 124 A HA 0.362 4.678 4.320 -0.006 0.000 0.298 124 A C -0.055 177.475 177.584 -0.091 0.000 1.208 124 A CA -0.568 51.359 52.037 -0.184 0.000 0.845 124 A CB 0.289 19.201 19.000 -0.148 0.000 1.125 124 A HN 0.854 nan 8.150 nan 0.000 0.517 125 H N 1.012 120.066 119.070 -0.026 0.000 4.310 125 H HA 0.401 4.953 4.556 -0.006 0.000 0.304 125 H C 0.399 175.716 175.328 -0.020 0.000 1.419 125 H CA 0.068 56.107 56.048 -0.015 0.000 1.076 125 H CB -0.612 29.145 29.762 -0.008 0.000 1.065 125 H HN 0.522 nan 8.280 nan 0.000 0.636 126 T N 0.399 115.037 114.554 0.140 0.000 2.937 126 T HA 0.389 4.735 4.350 -0.006 0.000 0.316 126 T C -0.148 174.555 174.700 0.004 0.000 1.079 126 T CA 0.029 62.163 62.100 0.056 0.000 1.131 126 T CB -0.297 68.606 68.868 0.058 0.000 1.000 126 T HN 0.671 nan 8.240 nan 0.000 0.549 127 A N 3.610 126.434 122.820 0.005 0.000 2.330 127 A HA 0.628 4.945 4.320 -0.006 0.000 0.327 127 A C 0.276 177.871 177.584 0.018 0.000 1.155 127 A CA -0.719 51.319 52.037 0.002 0.000 0.803 127 A CB 0.990 20.005 19.000 0.024 0.000 1.208 127 A HN 0.974 nan 8.150 nan 0.000 0.477 128 S N 1.774 117.489 115.700 0.024 0.000 2.430 128 S HA 0.632 5.098 4.470 -0.006 0.000 0.289 128 S C 0.110 174.779 174.600 0.115 0.000 1.143 128 S CA -0.037 58.200 58.200 0.062 0.000 1.067 128 S CB 1.023 64.260 63.200 0.062 0.000 0.964 128 S HN 1.525 nan 8.310 nan 0.000 0.485 129 A N 3.469 126.362 122.820 0.122 0.000 2.309 129 A HA 0.736 5.052 4.320 -0.006 0.000 0.298 129 A C 0.400 178.056 177.584 0.120 0.000 1.165 129 A CA -0.626 51.471 52.037 0.100 0.000 0.821 129 A CB 0.395 19.439 19.000 0.072 0.000 1.102 129 A HN 1.463 nan 8.150 nan 0.000 0.500 130 S N 0.545 116.246 115.700 0.001 0.000 2.546 130 S HA 0.863 5.329 4.470 -0.006 0.000 0.274 130 S C -0.628 173.909 174.600 -0.105 0.000 1.121 130 S CA -0.103 58.006 58.200 -0.152 0.000 0.887 130 S CB 1.742 64.713 63.200 -0.383 0.000 1.094 130 S HN 2.060 nan 8.310 nan 0.000 0.474 131 A N 1.657 124.410 122.820 -0.112 0.000 2.449 131 A HA 0.812 5.128 4.320 -0.006 0.000 0.302 131 A C -0.905 176.630 177.584 -0.083 0.000 1.048 131 A CA -0.859 51.138 52.037 -0.066 0.000 0.708 131 A CB 1.662 20.649 19.000 -0.022 0.000 1.274 131 A HN 0.847 nan 8.150 nan 0.000 0.410 132 K N 1.862 122.223 120.400 -0.065 0.000 2.367 132 K HA 0.596 4.912 4.320 -0.006 0.000 0.263 132 K C -1.867 174.699 176.600 -0.055 0.000 1.000 132 K CA -0.462 55.782 56.287 -0.072 0.000 0.891 132 K CB 0.929 33.391 32.500 -0.064 0.000 1.117 132 K HN 0.600 nan 8.250 nan 0.000 0.443 133 L N 4.170 125.345 121.223 -0.081 0.000 2.362 133 L HA 0.462 4.798 4.340 -0.006 0.000 0.275 133 L C -0.796 176.017 176.870 -0.094 0.000 0.998 133 L CA -0.485 54.316 54.840 -0.066 0.000 0.820 133 L CB 1.525 43.549 42.059 -0.059 0.000 1.270 133 L HN 0.577 nan 8.230 nan 0.000 0.415 134 R N 4.338 124.812 120.500 -0.042 0.000 2.265 134 R HA 0.680 5.016 4.340 -0.006 0.000 0.319 134 R C -1.751 174.548 176.300 -0.002 0.000 1.006 134 R CA -0.477 55.602 56.100 -0.035 0.000 0.880 134 R CB 1.027 31.319 30.300 -0.014 0.000 1.077 134 R HN 0.556 nan 8.270 nan 0.000 0.454 135 V N 6.494 126.405 119.914 -0.004 0.000 2.487 135 V HA 0.258 4.374 4.120 -0.006 0.000 0.298 135 V C -0.172 175.989 176.094 0.113 0.000 1.028 135 V CA -0.890 61.457 62.300 0.079 0.000 0.860 135 V CB 1.641 33.537 31.823 0.121 0.000 0.991 135 V HN 0.718 nan 8.190 nan 0.000 0.427 136 L N 5.823 127.118 121.223 0.121 0.000 2.401 136 L HA 0.372 4.708 4.340 -0.006 0.000 0.283 136 L C -0.985 175.979 176.870 0.157 0.000 1.151 136 L CA -0.018 54.884 54.840 0.103 0.000 0.942 136 L CB -0.274 41.821 42.059 0.061 0.000 1.283 136 L HN 0.717 nan 8.230 nan 0.000 0.442 137 Y N 4.093 124.409 120.300 0.027 0.000 2.328 137 Y HA 0.282 4.828 4.550 -0.006 0.000 0.333 137 Y C 0.263 176.160 175.900 -0.005 0.000 0.958 137 Y CA -0.769 57.344 58.100 0.022 0.000 1.167 137 Y CB 0.756 39.258 38.460 0.071 0.000 1.151 137 Y HN 0.659 nan 8.280 nan 0.000 0.470 138 Q N 4.427 123.989 119.800 -0.397 0.000 2.468 138 Q HA -0.238 4.098 4.340 -0.006 0.000 0.289 138 Q C 1.009 176.927 176.000 -0.137 0.000 1.299 138 Q CA 1.016 56.622 55.803 -0.328 0.000 0.838 138 Q CB -1.626 26.865 28.738 -0.412 0.000 1.195 138 Q HN 1.344 nan 8.270 nan 0.000 0.456 139 G N -0.727 108.020 108.800 -0.088 0.000 2.168 139 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.263 139 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.263 139 G C -0.113 174.776 174.900 -0.017 0.000 0.977 139 G CA 0.370 45.442 45.100 -0.047 0.000 0.659 139 G HN 0.442 nan 8.290 nan 0.000 0.533 140 N N 0.120 118.824 118.700 0.006 0.000 2.240 140 N HA 0.305 5.041 4.740 -0.006 0.000 0.302 140 N C -1.218 174.326 175.510 0.056 0.000 1.106 140 N CA -0.788 52.280 53.050 0.029 0.000 0.778 140 N CB 1.094 39.603 38.487 0.038 0.000 1.431 140 N HN 0.039 nan 8.380 nan 0.000 0.479 141 N N 1.761 120.483 118.700 0.037 0.000 2.408 141 N HA 0.316 5.053 4.740 -0.006 0.000 0.257 141 N C -0.248 175.277 175.510 0.025 0.000 1.064 141 N CA -0.159 52.911 53.050 0.033 0.000 0.952 141 N CB 1.016 39.509 38.487 0.011 0.000 1.093 141 N HN 0.511 nan 8.380 nan 0.000 0.490 142 I N -1.167 119.416 120.570 0.023 0.000 2.493 142 I HA 0.520 4.686 4.170 -0.006 0.000 0.298 142 I C -0.222 175.840 176.117 -0.091 0.000 0.998 142 I CA -0.625 60.661 61.300 -0.023 0.000 1.137 142 I CB 1.917 39.910 38.000 -0.012 0.000 1.310 142 I HN 0.045 nan 8.210 nan 0.000 0.445 143 T N 5.361 119.851 114.554 -0.107 0.000 2.771 143 T HA 0.542 4.888 4.350 -0.006 0.000 0.281 143 T C -0.277 174.306 174.700 -0.195 0.000 0.982 143 T CA -0.459 61.562 62.100 -0.132 0.000 0.978 143 T CB 1.539 70.357 68.868 -0.083 0.000 0.930 143 T HN 0.431 nan 8.240 nan 0.000 0.447 144 V N 3.994 123.749 119.914 -0.265 0.000 2.378 144 V HA 0.441 4.557 4.120 -0.006 0.000 0.288 144 V C 0.103 176.088 176.094 -0.183 0.000 1.016 144 V CA -0.754 61.360 62.300 -0.310 0.000 0.840 144 V CB 1.738 33.166 31.823 -0.658 0.000 0.994 144 V HN 0.960 nan 8.190 nan 0.000 0.431 145 T N 4.692 119.174 114.554 -0.121 0.000 2.788 145 T HA 0.792 5.138 4.350 -0.006 0.000 0.296 145 T C -0.052 174.606 174.700 -0.070 0.000 1.009 145 T CA -0.234 61.802 62.100 -0.106 0.000 0.949 145 T CB 1.331 70.135 68.868 -0.106 0.000 0.946 145 T HN 0.963 nan 8.240 nan 0.000 0.453 146 A N 2.870 125.636 122.820 -0.089 0.000 2.587 146 A HA 0.732 5.048 4.320 -0.006 0.000 0.293 146 A C -1.654 175.818 177.584 -0.187 0.000 1.087 146 A CA -0.898 51.125 52.037 -0.023 0.000 0.692 146 A CB 0.984 20.107 19.000 0.204 0.000 1.291 146 A HN 0.693 nan 8.150 nan 0.000 0.407 147 Y N 0.723 120.868 120.300 -0.257 0.000 2.465 147 Y HA 0.347 4.893 4.550 -0.006 0.000 0.331 147 Y C 1.302 177.175 175.900 -0.046 0.000 1.102 147 Y CA 0.946 58.932 58.100 -0.191 0.000 1.358 147 Y CB 1.128 39.412 38.460 -0.294 0.000 1.213 147 Y HN 0.746 nan 8.280 nan 0.000 0.525 148 A N 3.314 126.203 122.820 0.115 0.000 3.033 148 A HA 0.030 4.347 4.320 -0.006 0.000 0.250 148 A C 0.861 178.497 177.584 0.086 0.000 1.633 148 A CA -0.066 52.022 52.037 0.085 0.000 1.290 148 A CB -1.212 17.820 19.000 0.053 0.000 1.048 148 A HN 0.846 nan 8.150 nan 0.000 0.648 149 N N -0.762 117.999 118.700 0.102 0.000 2.294 149 N HA 0.209 4.945 4.740 -0.006 0.000 0.186 149 N C 1.045 176.591 175.510 0.061 0.000 1.107 149 N CA 0.790 53.881 53.050 0.068 0.000 0.884 149 N CB -0.133 38.382 38.487 0.047 0.000 1.030 149 N HN 0.735 nan 8.380 nan 0.000 0.482 150 G N 0.153 109.001 108.800 0.080 0.000 2.143 150 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.249 150 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.249 150 G C -0.263 174.675 174.900 0.063 0.000 0.981 150 G CA 0.409 45.547 45.100 0.063 0.000 0.665 150 G HN 0.566 nan 8.290 nan 0.000 0.528 151 D N -0.564 119.891 120.400 0.090 0.000 2.952 151 D HA 0.261 4.897 4.640 -0.006 0.000 0.373 151 D C -0.329 176.060 176.300 0.148 0.000 1.360 151 D CA -0.372 53.676 54.000 0.081 0.000 0.788 151 D CB -0.075 40.752 40.800 0.046 0.000 1.192 151 D HN 0.368 nan 8.370 nan 0.000 0.462 152 H N 0.279 119.386 119.070 0.060 0.000 3.162 152 H HA 0.520 5.072 4.556 -0.006 0.000 0.309 152 H C -1.450 173.928 175.328 0.084 0.000 1.156 152 H CA -0.462 55.639 56.048 0.088 0.000 1.586 152 H CB 0.804 30.663 29.762 0.163 0.000 1.740 152 H HN 0.177 nan 8.280 nan 0.000 0.525 153 A N 4.640 127.370 122.820 -0.149 0.000 2.320 153 A HA 0.503 4.819 4.320 -0.006 0.000 0.287 153 A C -0.400 177.104 177.584 -0.133 0.000 1.181 153 A CA -0.420 51.569 52.037 -0.079 0.000 0.831 153 A CB 0.599 19.566 19.000 -0.056 0.000 1.102 153 A HN 0.321 nan 8.150 nan 0.000 0.513 154 V N 3.273 123.195 119.914 0.013 0.000 2.444 154 V HA 0.399 4.515 4.120 -0.006 0.000 0.294 154 V C -0.003 176.161 176.094 0.117 0.000 1.022 154 V CA -0.366 61.956 62.300 0.036 0.000 0.850 154 V CB 1.836 33.700 31.823 0.068 0.000 0.992 154 V HN 0.907 nan 8.190 nan 0.000 0.426 155 T N 4.773 119.366 114.554 0.065 0.000 2.743 155 T HA 0.596 4.942 4.350 -0.006 0.000 0.292 155 T C -0.354 174.384 174.700 0.064 0.000 0.972 155 T CA -0.362 61.786 62.100 0.080 0.000 0.967 155 T CB 1.281 70.166 68.868 0.028 0.000 0.926 155 T HN 0.340 nan 8.240 nan 0.000 0.459 156 V N 4.428 124.401 119.914 0.097 0.000 2.483 156 V HA 0.458 4.574 4.120 -0.006 0.000 0.297 156 V C 0.214 176.319 176.094 0.019 0.000 1.027 156 V CA -1.200 61.120 62.300 0.034 0.000 0.855 156 V CB 1.437 33.237 31.823 -0.038 0.000 0.995 156 V HN 0.880 nan 8.190 nan 0.000 0.424 157 K N 3.093 123.509 120.400 0.028 0.000 3.096 157 K HA -0.235 4.081 4.320 -0.006 0.000 0.266 157 K C 0.460 177.094 176.600 0.057 0.000 1.043 157 K CA 1.131 57.456 56.287 0.064 0.000 0.758 157 K CB -1.385 31.201 32.500 0.143 0.000 1.260 157 K HN 1.018 nan 8.250 nan 0.000 0.481 158 D N -3.396 117.022 120.400 0.030 0.000 2.978 158 D HA -0.229 4.407 4.640 -0.006 0.000 0.205 158 D C -0.328 175.961 176.300 -0.020 0.000 1.093 158 D CA 1.614 55.626 54.000 0.021 0.000 1.006 158 D CB -0.566 40.260 40.800 0.043 0.000 1.116 158 D HN 0.598 nan 8.370 nan 0.000 0.419 159 A N 0.718 123.487 122.820 -0.086 0.000 2.252 159 A HA 0.472 4.789 4.320 -0.006 0.000 0.309 159 A C 0.230 177.710 177.584 -0.174 0.000 1.285 159 A CA -0.334 51.569 52.037 -0.223 0.000 0.900 159 A CB 0.790 19.480 19.000 -0.517 0.000 1.157 159 A HN 0.174 nan 8.150 nan 0.000 0.536 160 K N 2.881 123.162 120.400 -0.199 0.000 2.312 160 K HA 0.444 4.761 4.320 -0.006 0.000 0.287 160 K C -1.582 174.882 176.600 -0.226 0.000 1.062 160 K CA 0.028 56.250 56.287 -0.107 0.000 0.934 160 K CB 0.258 32.713 32.500 -0.075 0.000 1.027 160 K HN 0.549 nan 8.250 nan 0.000 0.478 161 F N 5.208 125.131 119.950 -0.044 0.000 2.444 161 F HA 0.433 4.956 4.527 -0.006 0.000 0.342 161 F C 0.036 175.837 175.800 0.001 0.000 1.121 161 F CA -0.796 57.191 58.000 -0.022 0.000 0.997 161 F CB 1.254 40.240 39.000 -0.023 0.000 1.130 161 F HN 0.267 nan 8.300 nan 0.000 0.454 162 I N 4.424 125.087 120.570 0.155 0.000 2.411 162 I HA 0.335 4.502 4.170 -0.006 0.000 0.284 162 I C -1.027 175.164 176.117 0.124 0.000 1.012 162 I CA -0.691 60.679 61.300 0.116 0.000 1.119 162 I CB 1.547 39.577 38.000 0.050 0.000 1.261 162 I HN 0.202 nan 8.210 nan 0.000 0.448 163 V N 6.011 126.008 119.914 0.139 0.000 2.427 163 V HA 0.850 4.966 4.120 -0.006 0.000 0.286 163 V C 0.762 176.907 176.094 0.086 0.000 1.034 163 V CA 0.144 62.510 62.300 0.110 0.000 0.893 163 V CB 0.867 32.751 31.823 0.103 0.000 0.982 163 V HN 1.057 nan 8.190 nan 0.000 0.452 164 G N 6.631 115.466 108.800 0.059 0.000 2.660 164 G HA2 -0.101 3.855 3.960 -0.006 0.000 0.215 164 G HA3 -0.101 3.855 3.960 -0.006 0.000 0.215 164 G C -2.897 172.023 174.900 0.033 0.000 1.345 164 G CA -0.456 44.670 45.100 0.044 0.000 0.877 164 G HN 0.706 nan 8.290 nan 0.000 0.549 165 P HA 0.366 nan 4.420 nan 0.000 0.275 165 P C 0.295 177.607 177.300 0.019 0.000 1.228 165 P CA -0.274 62.842 63.100 0.027 0.000 0.786 165 P CB 0.486 32.199 31.700 0.021 0.000 0.927 166 M N 1.782 121.395 119.600 0.023 0.000 2.260 166 M HA -0.039 4.437 4.480 -0.006 0.000 0.348 166 M C 1.798 178.102 176.300 0.007 0.000 1.342 166 M CA 0.558 55.867 55.300 0.015 0.000 1.040 166 M CB -0.305 32.309 32.600 0.024 0.000 1.810 166 M HN 0.470 nan 8.290 nan 0.000 0.453 167 S N 1.869 117.565 115.700 -0.007 0.000 2.402 167 S HA -0.051 4.415 4.470 -0.006 0.000 0.229 167 S C 0.900 175.495 174.600 -0.008 0.000 1.021 167 S CA 0.922 59.114 58.200 -0.012 0.000 0.974 167 S CB 0.229 63.413 63.200 -0.027 0.000 0.800 167 S HN 0.748 nan 8.310 nan 0.000 0.484 168 S N -0.338 115.356 115.700 -0.011 0.000 2.454 168 S HA 0.715 5.182 4.470 -0.006 0.000 0.306 168 S C 0.110 174.742 174.600 0.053 0.000 1.100 168 S CA -0.302 57.902 58.200 0.008 0.000 1.087 168 S CB 1.517 64.685 63.200 -0.053 0.000 1.019 168 S HN 0.389 nan 8.310 nan 0.000 0.480 169 A N 4.457 127.326 122.820 0.081 0.000 2.379 169 A HA 0.243 4.559 4.320 -0.006 0.000 0.236 169 A C 0.120 177.770 177.584 0.110 0.000 1.272 169 A CA -0.649 51.435 52.037 0.078 0.000 0.886 169 A CB -0.364 18.669 19.000 0.056 0.000 0.962 169 A HN 0.855 nan 8.150 nan 0.000 0.504 170 W N 2.082 123.360 121.300 -0.036 0.000 2.181 170 W HA 0.380 5.036 4.660 -0.007 0.000 0.335 170 W C 0.170 176.684 176.519 -0.007 0.000 1.310 170 W CA 1.522 58.853 57.345 -0.022 0.000 1.226 170 W CB 0.658 30.076 29.460 -0.069 0.000 1.155 170 W HN 0.229 nan 8.180 nan 0.000 0.565 171 T N 4.057 118.067 114.554 -0.906 0.000 2.912 171 T HA 0.356 4.702 4.350 -0.006 0.000 0.299 171 T C -1.958 171.861 174.700 -1.467 0.000 1.052 171 T CA -1.618 59.960 62.100 -0.870 0.000 0.996 171 T CB 2.068 70.759 68.868 -0.295 0.000 1.070 171 T HN 0.366 nan 8.240 nan 0.000 0.465 172 P HA 0.154 nan 4.420 nan 0.000 0.233 172 P C -0.238 176.703 177.300 -0.599 0.000 1.167 172 P CA 0.055 62.604 63.100 -0.917 0.000 0.770 172 P CB -0.110 31.216 31.700 -0.624 0.000 0.837 173 F N 0.961 120.748 119.950 -0.271 0.000 2.396 173 F HA 0.266 4.789 4.527 -0.006 0.000 0.343 173 F C 1.230 176.952 175.800 -0.130 0.000 1.104 173 F CA -0.488 57.425 58.000 -0.145 0.000 1.161 173 F CB 0.204 39.133 39.000 -0.119 0.000 1.146 173 F HN -0.243 nan 8.300 nan 0.000 0.522 174 D N 0.990 121.466 120.400 0.126 0.000 2.511 174 D HA 0.126 4.762 4.640 -0.006 0.000 0.276 174 D C 0.853 177.200 176.300 0.078 0.000 1.220 174 D CA -0.213 53.827 54.000 0.068 0.000 1.077 174 D CB 0.466 41.303 40.800 0.062 0.000 1.126 174 D HN 0.417 nan 8.370 nan 0.000 0.583 175 N N -0.367 118.366 118.700 0.055 0.000 2.188 175 N HA -0.080 4.656 4.740 -0.006 0.000 0.184 175 N C -0.024 175.530 175.510 0.073 0.000 1.018 175 N CA 1.142 54.229 53.050 0.061 0.000 0.858 175 N CB 0.201 38.713 38.487 0.041 0.000 0.989 175 N HN 0.100 nan 8.380 nan 0.000 0.426 176 K N 0.593 121.023 120.400 0.051 0.000 2.358 176 K HA 0.434 4.750 4.320 -0.006 0.000 0.260 176 K C -0.950 175.774 176.600 0.207 0.000 0.956 176 K CA -0.543 55.790 56.287 0.077 0.000 0.834 176 K CB 1.751 34.101 32.500 -0.249 0.000 1.102 176 K HN 0.081 nan 8.250 nan 0.000 0.431 177 I N -0.984 119.788 120.570 0.336 0.000 2.785 177 I HA 0.595 4.762 4.170 -0.006 0.000 0.302 177 I C -0.914 175.368 176.117 0.275 0.000 1.069 177 I CA -1.167 60.305 61.300 0.286 0.000 1.045 177 I CB 2.059 40.181 38.000 0.202 0.000 1.236 177 I HN 0.102 nan 8.210 nan 0.000 0.429 178 V N 4.982 125.039 119.914 0.239 0.000 2.487 178 V HA 0.524 4.640 4.120 -0.006 0.000 0.298 178 V C -0.331 175.962 176.094 0.333 0.000 1.028 178 V CA -0.619 61.774 62.300 0.155 0.000 0.860 178 V CB 1.859 33.622 31.823 -0.099 0.000 0.991 178 V HN 0.596 nan 8.190 nan 0.000 0.427 179 V N 5.336 125.437 119.914 0.312 0.000 2.409 179 V HA 0.444 4.560 4.120 -0.006 0.000 0.291 179 V C -1.145 175.168 176.094 0.366 0.000 1.020 179 V CA -0.738 61.771 62.300 0.348 0.000 0.848 179 V CB 1.540 33.551 31.823 0.313 0.000 0.990 179 V HN 0.794 nan 8.190 nan 0.000 0.430 180 Y N 5.320 125.807 120.300 0.312 0.000 2.363 180 Y HA 0.587 5.133 4.550 -0.007 0.000 0.325 180 Y C 0.451 176.446 175.900 0.158 0.000 0.984 180 Y CA -0.899 57.358 58.100 0.262 0.000 1.248 180 Y CB 0.893 39.655 38.460 0.503 0.000 1.116 180 Y HN 0.731 nan 8.280 nan 0.000 0.470 181 K N 2.601 122.737 120.400 -0.440 0.000 2.554 181 K HA -0.280 4.036 4.320 -0.006 0.000 0.167 181 K C 1.206 177.726 176.600 -0.134 0.000 0.814 181 K CA 2.634 58.697 56.287 -0.373 0.000 0.416 181 K CB -1.616 30.558 32.500 -0.543 0.000 0.752 181 K HN 0.902 nan 8.250 nan 0.000 0.770 182 G N 0.657 109.408 108.800 -0.081 0.000 3.233 182 G HA2 0.153 4.109 3.960 -0.006 0.000 0.234 182 G HA3 0.153 4.109 3.960 -0.006 0.000 0.234 182 G C -0.725 174.193 174.900 0.031 0.000 1.137 182 G CA 0.129 45.221 45.100 -0.014 0.000 0.763 182 G HN 0.324 nan 8.290 nan 0.000 0.549 183 D N 0.468 120.924 120.400 0.093 0.000 2.375 183 D HA 0.448 5.084 4.640 -0.006 0.000 0.247 183 D C -0.806 175.578 176.300 0.139 0.000 1.061 183 D CA -0.155 53.902 54.000 0.095 0.000 0.834 183 D CB 2.989 43.908 40.800 0.199 0.000 1.247 183 D HN -0.165 nan 8.370 nan 0.000 0.489 184 V N 2.605 122.512 119.914 -0.012 0.000 2.555 184 V HA 0.396 4.512 4.120 -0.006 0.000 0.302 184 V C -0.999 175.052 176.094 -0.072 0.000 1.038 184 V CA -0.687 61.679 62.300 0.110 0.000 0.887 184 V CB 1.202 33.151 31.823 0.211 0.000 0.991 184 V HN 0.431 nan 8.190 nan 0.000 0.434 185 Y N 1.841 122.291 120.300 0.250 0.000 2.425 185 Y HA 0.458 5.004 4.550 -0.008 0.000 0.344 185 Y C 0.378 176.392 175.900 0.190 0.000 0.969 185 Y CA -0.941 57.292 58.100 0.221 0.000 1.052 185 Y CB 1.751 40.386 38.460 0.292 0.000 1.215 185 Y HN 0.493 nan 8.280 nan 0.000 0.451 186 N N 4.164 123.034 118.700 0.284 0.000 2.415 186 N HA 0.235 4.972 4.740 -0.006 0.000 0.250 186 N C -1.016 174.604 175.510 0.184 0.000 1.127 186 N CA 0.172 53.346 53.050 0.207 0.000 0.945 186 N CB 0.465 39.036 38.487 0.139 0.000 1.196 186 N HN 0.636 nan 8.380 nan 0.000 0.499 187 M N 1.418 121.116 119.600 0.164 0.000 2.326 187 M HA 0.140 4.616 4.480 -0.006 0.000 0.292 187 M C -1.198 175.137 176.300 0.059 0.000 1.081 187 M CA -0.715 54.643 55.300 0.097 0.000 0.919 187 M CB 1.741 34.351 32.600 0.017 0.000 1.634 187 M HN 0.189 nan 8.290 nan 0.000 0.451 188 D N 4.808 125.207 120.400 -0.000 0.000 2.608 188 D HA 0.155 4.791 4.640 -0.006 0.000 0.224 188 D C -0.625 175.637 176.300 -0.063 0.000 1.123 188 D CA -0.031 53.916 54.000 -0.089 0.000 1.030 188 D CB -0.369 40.405 40.800 -0.044 0.000 1.093 188 D HN 0.345 nan 8.370 nan 0.000 0.497 189 Y N 0.875 121.195 120.300 0.033 0.000 2.578 189 Y HA 0.338 4.884 4.550 -0.007 0.000 0.339 189 Y C -2.161 173.866 175.900 0.212 0.000 1.231 189 Y CA -2.573 55.596 58.100 0.116 0.000 1.461 189 Y CB -0.759 37.800 38.460 0.165 0.000 1.323 189 Y HN 0.152 nan 8.280 nan 0.000 0.590 190 P HA 0.125 nan 4.420 nan 0.000 0.271 190 P C -2.459 175.073 177.300 0.388 0.000 1.216 190 P CA -1.150 62.123 63.100 0.288 0.000 0.776 190 P CB 0.696 32.524 31.700 0.213 0.000 0.881 191 P HA 0.020 nan 4.420 nan 0.000 0.281 191 P C -0.542 176.861 177.300 0.171 0.000 1.274 191 P CA 0.109 63.361 63.100 0.253 0.000 0.794 191 P CB 0.291 32.060 31.700 0.114 0.000 1.201 192 F N -0.443 119.481 119.950 -0.042 0.000 2.361 192 F HA 0.534 5.057 4.527 -0.007 0.000 0.364 192 F C 0.835 176.413 175.800 -0.370 0.000 1.117 192 F CA 0.622 58.463 58.000 -0.265 0.000 1.071 192 F CB 0.207 39.168 39.000 -0.065 0.000 1.188 192 F HN 0.622 nan 8.300 nan 0.000 0.464 193 G N 3.859 111.971 108.800 -1.146 0.000 2.141 193 G HA2 0.112 4.068 3.960 -0.006 0.000 0.164 193 G HA3 0.112 4.068 3.960 -0.006 0.000 0.164 193 G C -0.010 174.385 174.900 -0.842 0.000 1.009 193 G CA -0.092 44.264 45.100 -1.241 0.000 0.677 193 G HN 1.602 nan 8.290 nan 0.000 0.508 194 A N -0.462 121.963 122.820 -0.658 0.000 2.709 194 A HA 0.753 5.070 4.320 -0.006 0.000 0.241 194 A C 0.897 178.430 177.584 -0.085 0.000 0.879 194 A CA 1.093 52.992 52.037 -0.230 0.000 1.120 194 A CB -0.013 18.919 19.000 -0.114 0.000 1.226 194 A HN 1.749 nan 8.150 nan 0.000 0.468 195 G N 0.052 108.830 108.800 -0.036 0.000 2.507 195 G HA2 0.509 4.465 3.960 -0.006 0.000 0.271 195 G HA3 0.509 4.465 3.960 -0.006 0.000 0.271 195 G C -0.068 174.911 174.900 0.132 0.000 1.189 195 G CA -0.504 44.651 45.100 0.091 0.000 0.859 195 G HN 0.456 nan 8.290 nan 0.000 0.542 196 R N 1.013 121.581 120.500 0.114 0.000 2.598 196 R HA 0.343 4.679 4.340 -0.006 0.000 0.279 196 R C -2.501 173.849 176.300 0.083 0.000 0.984 196 R CA -1.561 54.595 56.100 0.094 0.000 0.999 196 R CB 1.712 32.071 30.300 0.099 0.000 1.114 196 R HN 0.308 nan 8.270 nan 0.000 0.493 197 P HA 0.045 nan 4.420 nan 0.000 0.271 197 P C 0.415 177.762 177.300 0.078 0.000 1.216 197 P CA 0.408 63.531 63.100 0.037 0.000 0.776 197 P CB 0.733 32.433 31.700 0.001 0.000 0.881 198 G N 1.015 109.883 108.800 0.114 0.000 2.189 198 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.267 198 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.267 198 G C 0.048 175.078 174.900 0.216 0.000 0.975 198 G CA 0.012 45.189 45.100 0.128 0.000 0.644 198 G HN 0.600 nan 8.290 nan 0.000 0.537 199 Q N -1.503 118.444 119.800 0.245 0.000 2.445 199 Q HA 0.597 4.933 4.340 -0.006 0.000 0.281 199 Q C -0.447 175.745 176.000 0.319 0.000 1.101 199 Q CA -1.249 54.752 55.803 0.329 0.000 0.833 199 Q CB 1.629 30.526 28.738 0.264 0.000 1.416 199 Q HN 0.249 nan 8.270 nan 0.000 0.451 200 F N 0.834 120.899 119.950 0.191 0.000 2.571 200 F HA 0.194 4.717 4.527 -0.006 0.000 0.390 200 F C 1.077 176.952 175.800 0.125 0.000 1.043 200 F CA 1.975 60.038 58.000 0.104 0.000 1.164 200 F CB -0.028 38.921 39.000 -0.084 0.000 1.049 200 F HN 0.794 nan 8.300 nan 0.000 0.552 201 G N 4.066 112.740 108.800 -0.211 0.000 2.148 201 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.203 201 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.203 201 G C 0.680 175.571 174.900 -0.015 0.000 0.993 201 G CA 0.239 45.266 45.100 -0.123 0.000 0.661 201 G HN 0.779 nan 8.290 nan 0.000 0.518 202 D N -0.176 120.245 120.400 0.036 0.000 2.182 202 D HA 0.009 4.645 4.640 -0.006 0.000 0.201 202 D C 1.152 177.428 176.300 -0.041 0.000 0.986 202 D CA 1.260 55.281 54.000 0.036 0.000 0.847 202 D CB 0.431 41.284 40.800 0.088 0.000 0.942 202 D HN 0.738 nan 8.370 nan 0.000 0.467 203 I N -0.239 120.321 120.570 -0.017 0.000 2.447 203 I HA 0.245 4.411 4.170 -0.006 0.000 0.287 203 I C -1.533 174.554 176.117 -0.051 0.000 1.023 203 I CA -0.577 60.697 61.300 -0.042 0.000 1.083 203 I CB 1.474 39.481 38.000 0.011 0.000 1.245 203 I HN -0.221 nan 8.210 nan 0.000 0.434 204 Q N 5.583 125.356 119.800 -0.044 0.000 2.321 204 Q HA 0.521 4.858 4.340 -0.006 0.000 0.270 204 Q C -1.191 174.823 176.000 0.024 0.000 1.032 204 Q CA -0.607 55.118 55.803 -0.130 0.000 0.784 204 Q CB 2.346 30.750 28.738 -0.556 0.000 1.264 204 Q HN 0.649 nan 8.270 nan 0.000 0.448 205 S N 1.094 116.878 115.700 0.141 0.000 2.634 205 S HA 0.424 4.891 4.470 -0.006 0.000 0.296 205 S C 0.257 174.997 174.600 0.234 0.000 1.104 205 S CA -0.605 57.704 58.200 0.182 0.000 0.920 205 S CB 1.851 65.089 63.200 0.062 0.000 1.111 205 S HN 0.789 nan 8.310 nan 0.000 0.493 206 R N 0.273 120.869 120.500 0.161 0.000 2.119 206 R HA 0.102 4.438 4.340 -0.006 0.000 0.222 206 R C 0.099 176.383 176.300 -0.026 0.000 1.088 206 R CA 1.557 57.682 56.100 0.041 0.000 0.984 206 R CB -0.251 30.023 30.300 -0.043 0.000 0.884 206 R HN 0.815 nan 8.270 nan 0.000 0.447 207 T N -3.870 110.656 114.554 -0.046 0.000 2.864 207 T HA 0.341 4.687 4.350 -0.006 0.000 0.299 207 T C -2.507 172.097 174.700 -0.160 0.000 1.166 207 T CA -1.775 60.260 62.100 -0.108 0.000 1.007 207 T CB 2.174 70.989 68.868 -0.089 0.000 1.219 207 T HN -0.253 nan 8.240 nan 0.000 0.506 208 P HA 0.097 nan 4.420 nan 0.000 0.228 208 P C 0.520 177.697 177.300 -0.204 0.000 1.151 208 P CA 0.853 63.737 63.100 -0.360 0.000 0.770 208 P CB 0.141 31.459 31.700 -0.637 0.000 0.786 209 E N -2.044 118.071 120.200 -0.142 0.000 2.676 209 E HA 0.104 4.450 4.350 -0.006 0.000 0.222 209 E C 0.598 177.165 176.600 -0.056 0.000 0.968 209 E CA -0.177 56.170 56.400 -0.088 0.000 1.090 209 E CB 0.229 29.884 29.700 -0.076 0.000 1.066 209 E HN -0.009 nan 8.360 nan 0.000 0.496 210 S N 0.298 115.968 115.700 -0.051 0.000 2.687 210 S HA -0.025 4.441 4.470 -0.006 0.000 0.248 210 S C 1.050 175.641 174.600 -0.014 0.000 1.390 210 S CA 0.565 58.751 58.200 -0.023 0.000 0.963 210 S CB 0.724 63.921 63.200 -0.004 0.000 0.957 210 S HN 0.177 nan 8.310 nan 0.000 0.584 211 K N -0.755 119.645 120.400 -0.000 0.000 2.511 211 K HA 0.203 4.519 4.320 -0.006 0.000 0.206 211 K C -0.552 176.054 176.600 0.009 0.000 1.333 211 K CA -0.074 56.213 56.287 0.000 0.000 0.957 211 K CB 0.303 32.801 32.500 -0.004 0.000 1.172 211 K HN 0.632 nan 8.250 nan 0.000 0.547 212 D N 0.637 121.050 120.400 0.023 0.000 2.217 212 D HA 0.343 4.979 4.640 -0.006 0.000 0.248 212 D C -1.183 175.151 176.300 0.056 0.000 1.008 212 D CA -0.469 53.551 54.000 0.034 0.000 0.914 212 D CB 1.780 42.605 40.800 0.041 0.000 1.182 212 D HN -0.076 nan 8.370 nan 0.000 0.451 213 V N 0.314 120.254 119.914 0.043 0.000 3.120 213 V HA 0.597 4.713 4.120 -0.006 0.000 0.303 213 V C -1.803 174.299 176.094 0.012 0.000 1.238 213 V CA -1.005 61.318 62.300 0.038 0.000 1.008 213 V CB 1.362 33.193 31.823 0.012 0.000 1.064 213 V HN 0.546 nan 8.190 nan 0.000 0.434 214 Y N 2.889 123.088 120.300 -0.169 0.000 2.377 214 Y HA 0.900 5.446 4.550 -0.007 0.000 0.339 214 Y C -0.154 175.625 175.900 -0.201 0.000 1.011 214 Y CA -0.176 57.781 58.100 -0.238 0.000 1.093 214 Y CB 1.678 39.866 38.460 -0.454 0.000 1.201 214 Y HN 1.329 nan 8.280 nan 0.000 0.455 215 A N 5.044 127.237 122.820 -1.045 0.000 2.427 215 A HA 0.549 4.866 4.320 -0.006 0.000 0.298 215 A C -1.769 175.329 177.584 -0.810 0.000 1.036 215 A CA -0.775 50.808 52.037 -0.756 0.000 0.701 215 A CB 1.093 19.860 19.000 -0.389 0.000 1.250 215 A HN 0.726 nan 8.150 nan 0.000 0.412 216 N N 1.398 119.760 118.700 -0.564 0.000 2.707 216 N HA 0.248 4.984 4.740 -0.006 0.000 0.249 216 N C 0.207 175.583 175.510 -0.223 0.000 1.299 216 N CA 0.351 53.206 53.050 -0.325 0.000 0.769 216 N CB 1.184 39.560 38.487 -0.185 0.000 1.236 216 N HN 0.623 nan 8.380 nan 0.000 0.524 217 T N -1.166 113.230 114.554 -0.264 0.000 3.044 217 T HA 0.154 4.500 4.350 -0.006 0.000 0.260 217 T C 0.514 175.124 174.700 -0.149 0.000 1.019 217 T CA -0.028 61.909 62.100 -0.271 0.000 0.921 217 T CB -0.148 68.365 68.868 -0.593 0.000 1.053 217 T HN 0.436 nan 8.240 nan 0.000 0.533 218 Q N 0.115 119.848 119.800 -0.113 0.000 2.478 218 Q HA -0.152 4.184 4.340 -0.006 0.000 0.286 218 Q C -0.720 175.254 176.000 -0.042 0.000 1.299 218 Q CA -0.129 55.639 55.803 -0.060 0.000 0.826 218 Q CB -1.731 26.990 28.738 -0.028 0.000 1.199 218 Q HN 0.650 nan 8.270 nan 0.000 0.451 219 L N 0.690 121.869 121.223 -0.074 0.000 2.433 219 L HA 0.344 4.681 4.340 -0.006 0.000 0.275 219 L C -0.795 176.061 176.870 -0.024 0.000 1.128 219 L CA 0.362 55.174 54.840 -0.047 0.000 0.875 219 L CB 1.195 43.179 42.059 -0.125 0.000 1.171 219 L HN 0.050 nan 8.230 nan 0.000 0.463 220 V N 6.465 126.398 119.914 0.033 0.000 2.483 220 V HA 0.361 4.477 4.120 -0.006 0.000 0.297 220 V C -0.310 175.837 176.094 0.088 0.000 1.027 220 V CA -0.818 61.505 62.300 0.037 0.000 0.855 220 V CB 1.615 33.458 31.823 0.033 0.000 0.995 220 V HN 0.457 nan 8.190 nan 0.000 0.424 221 L N 4.769 126.043 121.223 0.085 0.000 2.349 221 L HA 0.466 4.803 4.340 -0.006 0.000 0.275 221 L C 0.377 177.367 176.870 0.201 0.000 1.115 221 L CA 0.501 55.431 54.840 0.149 0.000 0.820 221 L CB 0.857 43.001 42.059 0.142 0.000 1.135 221 L HN 0.681 nan 8.230 nan 0.000 0.445 222 Q N 1.945 121.811 119.800 0.110 0.000 2.248 222 Q HA 0.478 4.814 4.340 -0.006 0.000 0.263 222 Q C -0.378 175.409 176.000 -0.355 0.000 1.007 222 Q CA -1.010 54.785 55.803 -0.013 0.000 0.877 222 Q CB 1.853 30.556 28.738 -0.059 0.000 1.315 222 Q HN 0.371 nan 8.270 nan 0.000 0.454 223 R N 2.426 122.622 120.500 -0.507 0.000 2.489 223 R HA 0.148 4.485 4.340 -0.006 0.000 0.287 223 R C -2.125 173.842 176.300 -0.555 0.000 1.053 223 R CA -1.166 54.344 56.100 -0.984 0.000 1.036 223 R CB 0.285 30.327 30.300 -0.430 0.000 0.966 223 R HN 0.377 nan 8.270 nan 0.000 0.432 224 P HA 0.040 nan 4.420 nan 0.000 0.272 224 P C -0.917 176.409 177.300 0.042 0.000 1.223 224 P CA -0.238 62.789 63.100 -0.122 0.000 0.784 224 P CB 0.776 32.448 31.700 -0.047 0.000 0.923 225 A N 2.234 125.190 122.820 0.226 0.000 2.466 225 A HA 0.412 4.728 4.320 -0.006 0.000 0.238 225 A C 0.706 178.317 177.584 0.045 0.000 1.074 225 A CA 0.005 52.082 52.037 0.067 0.000 0.774 225 A CB -0.597 18.384 19.000 -0.032 0.000 1.015 225 A HN 0.660 nan 8.150 nan 0.000 0.498 226 A N 0.995 123.841 122.820 0.043 0.000 2.553 226 A HA 0.450 4.766 4.320 -0.006 0.000 0.258 226 A C 1.615 179.276 177.584 0.129 0.000 1.069 226 A CA 0.790 52.878 52.037 0.085 0.000 0.767 226 A CB -1.258 17.784 19.000 0.070 0.000 0.997 226 A HN 2.764 nan 8.150 nan 0.000 0.512 227 G N 2.856 111.785 108.800 0.216 0.000 2.225 227 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.267 227 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.267 227 G C 0.285 175.307 174.900 0.203 0.000 1.024 227 G CA 0.732 46.039 45.100 0.344 0.000 0.784 227 G HN 1.251 nan 8.290 nan 0.000 0.507 228 T N -0.172 114.437 114.554 0.092 0.000 2.812 228 T HA 0.514 4.860 4.350 -0.006 0.000 0.282 228 T C 0.159 174.896 174.700 0.061 0.000 0.990 228 T CA -0.483 61.624 62.100 0.011 0.000 0.960 228 T CB 2.409 71.186 68.868 -0.152 0.000 0.948 228 T HN 0.439 nan 8.240 nan 0.000 0.438 229 V N 6.036 125.976 119.914 0.042 0.000 2.334 229 V HA 0.486 4.602 4.120 -0.006 0.000 0.267 229 V C 0.014 176.196 176.094 0.147 0.000 1.040 229 V CA -0.412 61.923 62.300 0.059 0.000 0.866 229 V CB -0.884 30.914 31.823 -0.041 0.000 1.019 229 V HN 1.099 nan 8.190 nan 0.000 0.468 230 H N 1.429 120.493 119.070 -0.010 0.000 2.950 230 H HA 0.724 5.276 4.556 -0.006 0.000 0.307 230 H C -1.865 173.474 175.328 0.019 0.000 1.403 230 H CA -1.275 54.777 56.048 0.007 0.000 1.145 230 H CB 1.972 31.737 29.762 0.005 0.000 1.844 230 H HN 0.081 nan 8.280 nan 0.000 0.515 231 V N 2.710 122.540 119.914 -0.141 0.000 2.235 231 V HA 0.306 4.422 4.120 -0.006 0.000 0.266 231 V C -2.275 173.724 176.094 -0.160 0.000 1.055 231 V CA -1.247 60.967 62.300 -0.143 0.000 0.844 231 V CB 0.064 31.889 31.823 0.003 0.000 1.097 231 V HN 0.603 nan 8.190 nan 0.000 0.453 232 P HA 0.392 nan 4.420 nan 0.000 0.275 232 P C -1.195 176.108 177.300 0.005 0.000 1.227 232 P CA 0.034 62.978 63.100 -0.260 0.000 0.781 232 P CB 0.842 32.325 31.700 -0.363 0.000 0.906 233 Y N -1.525 118.722 120.300 -0.089 0.000 2.609 233 Y HA 0.635 5.182 4.550 -0.006 0.000 0.336 233 Y C -1.020 174.865 175.900 -0.025 0.000 1.129 233 Y CA -1.271 56.801 58.100 -0.047 0.000 1.040 233 Y CB 0.833 39.270 38.460 -0.040 0.000 1.310 233 Y HN 0.403 nan 8.280 nan 0.000 0.460 234 S N 2.160 117.912 115.700 0.088 0.000 2.449 234 S HA 0.687 5.153 4.470 -0.006 0.000 0.310 234 S C -1.042 173.633 174.600 0.125 0.000 1.096 234 S CA -0.612 57.604 58.200 0.026 0.000 1.095 234 S CB 1.817 65.023 63.200 0.011 0.000 1.007 234 S HN 0.879 nan 8.310 nan 0.000 0.474 235 Q N 1.385 121.255 119.800 0.116 0.000 2.353 235 Q HA 0.596 4.933 4.340 -0.006 0.000 0.275 235 Q C -1.345 174.721 176.000 0.109 0.000 1.029 235 Q CA -0.857 55.031 55.803 0.142 0.000 0.848 235 Q CB 2.185 31.095 28.738 0.286 0.000 1.390 235 Q HN 1.043 nan 8.270 nan 0.000 0.401 236 A N 4.595 127.462 122.820 0.078 0.000 2.454 236 A HA 0.447 4.763 4.320 -0.006 0.000 0.260 236 A C -2.185 175.508 177.584 0.181 0.000 1.106 236 A CA -0.851 51.235 52.037 0.081 0.000 0.780 236 A CB -0.244 18.784 19.000 0.047 0.000 1.044 236 A HN 0.484 nan 8.150 nan 0.000 0.498 237 P HA 0.008 nan 4.420 nan 0.000 0.270 237 P C 0.275 177.713 177.300 0.230 0.000 1.223 237 P CA -0.135 63.063 63.100 0.163 0.000 0.785 237 P CB 0.404 32.135 31.700 0.052 0.000 0.923 238 S N 0.573 116.351 115.700 0.129 0.000 2.885 238 S HA 0.022 4.488 4.470 -0.006 0.000 0.334 238 S C 1.932 176.684 174.600 0.254 0.000 1.224 238 S CA 0.327 58.600 58.200 0.123 0.000 1.080 238 S CB -0.883 62.259 63.200 -0.097 0.000 0.801 238 S HN 0.601 nan 8.310 nan 0.000 0.510 239 G N 4.575 113.569 108.800 0.324 0.000 2.422 239 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.218 239 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.218 239 G C 0.972 176.103 174.900 0.384 0.000 1.140 239 G CA 0.599 45.910 45.100 0.353 0.000 0.775 239 G HN 0.778 nan 8.290 nan 0.000 0.545 240 F N 1.224 121.274 119.950 0.166 0.000 2.146 240 F HA 0.156 4.680 4.527 -0.005 0.000 0.298 240 F C 2.496 178.415 175.800 0.198 0.000 1.096 240 F CA 1.442 59.538 58.000 0.159 0.000 1.275 240 F CB 0.001 39.041 39.000 0.067 0.000 1.008 240 F HN 0.000 nan 8.300 nan 0.000 0.480 241 K N -1.340 119.118 120.400 0.096 0.000 2.288 241 K HA -0.181 4.135 4.320 -0.006 0.000 0.201 241 K C 1.848 178.461 176.600 0.021 0.000 1.048 241 K CA 1.186 57.454 56.287 -0.033 0.000 0.956 241 K CB -0.337 32.198 32.500 0.059 0.000 0.746 241 K HN 0.436 nan 8.250 nan 0.000 0.461 242 Y N -0.863 119.442 120.300 0.008 0.000 2.301 242 Y HA -0.120 4.425 4.550 -0.007 0.000 0.295 242 Y C 1.861 177.779 175.900 0.031 0.000 1.119 242 Y CA 0.525 58.636 58.100 0.017 0.000 1.162 242 Y CB -0.446 38.056 38.460 0.070 0.000 1.046 242 Y HN 0.133 nan 8.280 nan 0.000 0.538 243 W N 0.605 121.742 121.300 -0.272 0.000 2.364 243 W HA -0.182 4.476 4.660 -0.003 0.000 0.281 243 W C 1.152 177.417 176.519 -0.423 0.000 1.219 243 W CA 1.472 58.605 57.345 -0.354 0.000 1.220 243 W CB -0.280 29.160 29.460 -0.033 0.000 1.127 243 W HN 0.121 nan 8.180 nan 0.000 0.556 244 L N 1.012 121.958 121.223 -0.462 0.000 2.551 244 L HA -0.020 4.317 4.340 -0.006 0.000 0.228 244 L C 2.282 178.801 176.870 -0.584 0.000 1.153 244 L CA 1.530 55.931 54.840 -0.732 0.000 0.851 244 L CB -0.816 40.835 42.059 -0.679 0.000 0.959 244 L HN 0.031 nan 8.230 nan 0.000 0.451 245 K N -0.897 119.226 120.400 -0.461 0.000 2.286 245 K HA 0.086 4.403 4.320 -0.006 0.000 0.203 245 K C 0.481 176.865 176.600 -0.360 0.000 1.078 245 K CA 0.234 56.334 56.287 -0.312 0.000 0.957 245 K CB 0.543 32.953 32.500 -0.151 0.000 1.018 245 K HN 0.072 nan 8.250 nan 0.000 0.484 246 E N 1.847 121.760 120.200 -0.478 0.000 2.336 246 E HA 0.034 4.380 4.350 -0.006 0.000 0.214 246 E C 0.668 176.966 176.600 -0.504 0.000 1.144 246 E CA 0.000 56.147 56.400 -0.423 0.000 1.294 246 E CB 0.605 30.040 29.700 -0.442 0.000 1.263 246 E HN 0.364 nan 8.360 nan 0.000 0.439 247 R N -0.058 120.035 120.500 -0.679 0.000 2.140 247 R HA 0.267 4.603 4.340 -0.006 0.000 0.213 247 R C 1.188 177.260 176.300 -0.380 0.000 1.059 247 R CA 0.496 56.078 56.100 -0.863 0.000 1.000 247 R CB -0.043 29.253 30.300 -1.674 0.000 0.910 247 R HN 0.118 nan 8.270 nan 0.000 0.455 248 G N 0.953 109.613 108.800 -0.233 0.000 2.728 248 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.294 248 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.294 248 G C -0.547 174.400 174.900 0.079 0.000 1.342 248 G CA -0.593 44.471 45.100 -0.060 0.000 0.866 248 G HN 0.525 nan 8.290 nan 0.000 0.534 249 A N 0.103 122.957 122.820 0.057 0.000 2.477 249 A HA 0.683 4.999 4.320 -0.006 0.000 0.246 249 A C 1.230 178.876 177.584 0.104 0.000 1.078 249 A CA 1.182 53.241 52.037 0.037 0.000 0.770 249 A CB -0.077 18.906 19.000 -0.028 0.000 1.011 249 A HN 2.436 nan 8.150 nan 0.000 0.494 250 S N 2.193 117.887 115.700 -0.010 0.000 2.634 250 S HA 0.337 4.803 4.470 -0.006 0.000 0.261 250 S C 1.044 175.565 174.600 -0.132 0.000 1.271 250 S CA -0.451 57.489 58.200 -0.434 0.000 0.985 250 S CB 0.272 63.152 63.200 -0.535 0.000 0.968 250 S HN 0.558 nan 8.310 nan 0.000 0.568 251 L N 0.235 121.343 121.223 -0.192 0.000 2.265 251 L HA -0.129 4.208 4.340 -0.006 0.000 0.215 251 L C 2.899 179.702 176.870 -0.113 0.000 1.117 251 L CA 1.320 56.098 54.840 -0.103 0.000 0.782 251 L CB -0.689 41.303 42.059 -0.112 0.000 0.914 251 L HN 0.804 nan 8.230 nan 0.000 0.441 252 Q N -0.290 119.408 119.800 -0.169 0.000 2.181 252 Q HA -0.210 4.126 4.340 -0.006 0.000 0.205 252 Q C 1.925 177.702 176.000 -0.372 0.000 0.980 252 Q CA 1.701 57.334 55.803 -0.285 0.000 0.862 252 Q CB -0.017 28.489 28.738 -0.386 0.000 0.905 252 Q HN 0.553 nan 8.270 nan 0.000 0.429 253 H N -1.942 117.096 119.070 -0.053 0.000 2.557 253 H HA 0.164 4.717 4.556 -0.005 0.000 0.281 253 H C 1.650 176.960 175.328 -0.030 0.000 0.990 253 H CA 1.481 57.508 56.048 -0.036 0.000 1.278 253 H CB 0.256 29.998 29.762 -0.033 0.000 1.451 253 H HN 0.502 nan 8.280 nan 0.000 0.516 254 T N -1.353 113.245 114.554 0.074 0.000 3.037 254 T HA 0.358 4.705 4.350 -0.006 0.000 0.251 254 T C 1.182 175.896 174.700 0.023 0.000 1.079 254 T CA 0.144 62.270 62.100 0.043 0.000 1.067 254 T CB -0.080 68.817 68.868 0.048 0.000 0.948 254 T HN 0.252 nan 8.240 nan 0.000 0.496 255 A N 3.522 126.349 122.820 0.012 0.000 2.511 255 A HA 0.554 4.870 4.320 -0.006 0.000 0.242 255 A C -1.976 175.648 177.584 0.066 0.000 1.069 255 A CA -1.118 50.953 52.037 0.056 0.000 0.763 255 A CB -0.295 18.720 19.000 0.024 0.000 1.001 255 A HN 0.365 nan 8.150 nan 0.000 0.498 256 P HA 0.437 nan 4.420 nan 0.000 0.275 256 P C -0.083 177.134 177.300 -0.139 0.000 1.266 256 P CA -0.395 62.582 63.100 -0.204 0.000 0.793 256 P CB -0.039 31.358 31.700 -0.505 0.000 1.074 257 F N -2.439 117.405 119.950 -0.176 0.000 3.069 257 F HA -0.194 4.330 4.527 -0.005 0.000 0.285 257 F C 1.296 177.058 175.800 -0.064 0.000 0.827 257 F CA 0.816 58.714 58.000 -0.171 0.000 1.108 257 F CB -2.653 36.159 39.000 -0.313 0.000 1.252 257 F HN 0.631 nan 8.300 nan 0.000 0.483 258 G N -0.634 108.200 108.800 0.056 0.000 2.249 258 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.273 258 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.273 258 G C 0.237 175.171 174.900 0.057 0.000 1.036 258 G CA -0.211 44.914 45.100 0.041 0.000 0.824 258 G HN 0.694 nan 8.290 nan 0.000 0.504 259 c N 0.948 119.601 118.600 0.089 0.000 2.642 259 c HA 0.376 4.943 4.570 -0.006 0.000 0.420 259 c C 0.733 174.823 174.090 0.000 0.000 1.349 259 c CA -0.356 56.017 56.329 0.072 0.000 1.821 259 c CB 0.567 43.139 42.510 0.103 0.000 2.637 259 c HN 0.558 nan 8.230 nan 0.000 0.605 260 Q N 3.366 123.164 119.800 -0.004 0.000 2.290 260 Q HA 0.507 4.843 4.340 -0.006 0.000 0.259 260 Q C -0.459 175.527 176.000 -0.024 0.000 0.941 260 Q CA -0.270 55.515 55.803 -0.030 0.000 0.912 260 Q CB 1.642 30.370 28.738 -0.017 0.000 1.244 260 Q HN 0.551 nan 8.270 nan 0.000 0.441 261 I N 1.746 122.290 120.570 -0.043 0.000 2.339 261 I HA 0.577 4.743 4.170 -0.006 0.000 0.290 261 I C 0.028 176.152 176.117 0.012 0.000 0.994 261 I CA -0.639 60.663 61.300 0.003 0.000 1.191 261 I CB 0.929 38.924 38.000 -0.008 0.000 1.343 261 I HN 0.513 nan 8.210 nan 0.000 0.458 262 A N 5.217 128.062 122.820 0.042 0.000 2.386 262 A HA 0.937 5.253 4.320 -0.006 0.000 0.308 262 A C -0.125 177.472 177.584 0.021 0.000 1.128 262 A CA -0.385 51.664 52.037 0.019 0.000 0.789 262 A CB 1.617 20.623 19.000 0.009 0.000 1.325 262 A HN 0.650 nan 8.150 nan 0.000 0.437 263 T N 0.031 114.584 114.554 -0.001 0.000 2.888 263 T HA 0.519 4.865 4.350 -0.006 0.000 0.288 263 T C -0.145 174.538 174.700 -0.027 0.000 1.063 263 T CA -0.015 62.074 62.100 -0.019 0.000 1.010 263 T CB 1.007 69.870 68.868 -0.009 0.000 1.214 263 T HN 1.092 nan 8.240 nan 0.000 0.533 264 N N 2.190 120.868 118.700 -0.037 0.000 2.681 264 N HA -0.106 4.630 4.740 -0.006 0.000 0.259 264 N C -2.517 172.973 175.510 -0.033 0.000 1.066 264 N CA 0.039 53.073 53.050 -0.027 0.000 0.717 264 N CB -0.719 37.763 38.487 -0.009 0.000 0.885 264 N HN 0.393 nan 8.380 nan 0.000 0.547 265 P HA 0.351 nan 4.420 nan 0.000 0.281 265 P C -0.211 177.025 177.300 -0.106 0.000 1.264 265 P CA -0.773 62.272 63.100 -0.093 0.000 0.824 265 P CB 0.862 32.503 31.700 -0.099 0.000 1.092 266 V N 0.142 119.947 119.914 -0.181 0.000 2.529 266 V HA 0.444 4.560 4.120 -0.006 0.000 0.292 266 V C 0.192 176.188 176.094 -0.164 0.000 1.028 266 V CA -0.227 61.964 62.300 -0.183 0.000 1.074 266 V CB -0.497 31.157 31.823 -0.283 0.000 0.958 266 V HN 0.833 nan 8.190 nan 0.000 0.481 267 R N 3.702 124.213 120.500 0.018 0.000 2.680 267 R HA 0.818 5.154 4.340 -0.006 0.000 0.269 267 R C -1.035 175.429 176.300 0.273 0.000 1.026 267 R CA -0.480 55.693 56.100 0.122 0.000 0.889 267 R CB 1.887 32.210 30.300 0.038 0.000 1.241 267 R HN 1.004 nan 8.270 nan 0.000 0.463 268 A N 2.125 125.112 122.820 0.278 0.000 2.249 268 A HA 0.544 4.861 4.320 -0.006 0.000 0.314 268 A C -0.401 177.228 177.584 0.076 0.000 1.290 268 A CA -0.675 51.434 52.037 0.120 0.000 0.893 268 A CB 0.906 19.920 19.000 0.022 0.000 1.165 268 A HN 0.416 nan 8.150 nan 0.000 0.530 269 V N 3.418 123.361 119.914 0.048 0.000 2.435 269 V HA 0.329 4.446 4.120 -0.006 0.000 0.290 269 V C -0.076 176.040 176.094 0.037 0.000 1.030 269 V CA -0.901 61.420 62.300 0.035 0.000 0.881 269 V CB 1.084 32.919 31.823 0.019 0.000 0.983 269 V HN 0.966 nan 8.190 nan 0.000 0.445 270 N N 1.433 120.156 118.700 0.039 0.000 2.738 270 N HA -0.177 4.559 4.740 -0.006 0.000 0.249 270 N C -0.140 175.410 175.510 0.066 0.000 1.047 270 N CA 0.547 53.623 53.050 0.044 0.000 0.707 270 N CB -1.521 36.985 38.487 0.032 0.000 0.937 270 N HN 0.740 nan 8.380 nan 0.000 0.545 271 c N 1.053 119.707 118.600 0.090 0.000 2.520 271 c HA 0.462 5.029 4.570 -0.006 0.000 0.369 271 c C 1.614 175.743 174.090 0.065 0.000 1.244 271 c CA -0.778 55.635 56.329 0.140 0.000 1.677 271 c CB -0.778 41.879 42.510 0.245 0.000 2.324 271 c HN 0.533 nan 8.230 nan 0.000 0.557 272 A N 4.101 126.967 122.820 0.076 0.000 3.026 272 A HA 0.432 4.749 4.320 -0.006 0.000 0.272 272 A C 0.030 177.546 177.584 -0.113 0.000 1.782 272 A CA 0.227 52.281 52.037 0.028 0.000 1.451 272 A CB -0.219 18.828 19.000 0.078 0.000 1.081 272 A HN 0.836 nan 8.150 nan 0.000 0.611 273 V N 2.106 121.845 119.914 -0.292 0.000 2.623 273 V HA 0.715 4.832 4.120 -0.006 0.000 0.304 273 V C 0.531 176.443 176.094 -0.303 0.000 1.054 273 V CA 0.929 62.865 62.300 -0.606 0.000 0.882 273 V CB 1.025 32.039 31.823 -1.349 0.000 1.002 273 V HN 2.140 nan 8.190 nan 0.000 0.424 274 G N 6.010 114.662 108.800 -0.247 0.000 2.598 274 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.244 274 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.244 274 G C -0.337 174.511 174.900 -0.088 0.000 1.302 274 G CA 0.245 45.263 45.100 -0.136 0.000 0.903 274 G HN 1.563 nan 8.290 nan 0.000 0.575 275 N N -1.133 117.527 118.700 -0.066 0.000 2.545 275 N HA 0.649 5.386 4.740 -0.006 0.000 0.289 275 N C -0.614 174.870 175.510 -0.042 0.000 1.279 275 N CA -0.932 52.082 53.050 -0.060 0.000 0.824 275 N CB 2.184 40.632 38.487 -0.066 0.000 1.395 275 N HN 0.832 nan 8.380 nan 0.000 0.526 276 M N 0.627 120.201 119.600 -0.043 0.000 2.106 276 M HA 0.371 4.847 4.480 -0.006 0.000 0.288 276 M C -2.991 173.298 176.300 -0.018 0.000 0.941 276 M CA -1.703 53.586 55.300 -0.018 0.000 0.934 276 M CB 2.237 34.837 32.600 -0.000 0.000 1.551 276 M HN 0.316 nan 8.290 nan 0.000 0.437 277 P HA 0.394 nan 4.420 nan 0.000 0.280 277 P C -1.207 176.101 177.300 0.014 0.000 1.244 277 P CA -0.001 63.093 63.100 -0.010 0.000 0.784 277 P CB 0.676 32.368 31.700 -0.014 0.000 0.913 278 I N 1.458 122.038 120.570 0.017 0.000 2.466 278 I HA 0.291 4.457 4.170 -0.006 0.000 0.289 278 I C -0.066 176.067 176.117 0.027 0.000 1.026 278 I CA -0.445 60.892 61.300 0.060 0.000 1.078 278 I CB 1.987 40.055 38.000 0.113 0.000 1.249 278 I HN 0.201 nan 8.210 nan 0.000 0.429 279 S N 7.439 123.153 115.700 0.025 0.000 2.456 279 S HA 0.726 5.192 4.470 -0.006 0.000 0.316 279 S C -0.770 173.778 174.600 -0.086 0.000 1.089 279 S CA -0.436 57.741 58.200 -0.038 0.000 1.101 279 S CB 0.430 63.603 63.200 -0.046 0.000 0.995 279 S HN 0.421 nan 8.310 nan 0.000 0.468 280 I N 3.971 124.457 120.570 -0.139 0.000 2.410 280 I HA 0.338 4.505 4.170 -0.006 0.000 0.286 280 I C -0.407 175.573 176.117 -0.227 0.000 1.009 280 I CA -0.572 60.517 61.300 -0.351 0.000 1.111 280 I CB 1.777 39.529 38.000 -0.412 0.000 1.262 280 I HN 0.505 nan 8.210 nan 0.000 0.443 281 D N 8.103 128.347 120.400 -0.259 0.000 2.468 281 D HA 0.314 4.950 4.640 -0.006 0.000 0.218 281 D C -0.202 176.040 176.300 -0.096 0.000 1.155 281 D CA -0.317 53.601 54.000 -0.137 0.000 0.924 281 D CB 0.634 41.366 40.800 -0.113 0.000 1.029 281 D HN 0.368 nan 8.370 nan 0.000 0.515 282 I N 5.641 126.230 120.570 0.032 0.000 2.471 282 I HA 0.140 4.306 4.170 -0.006 0.000 0.286 282 I C -1.707 174.530 176.117 0.200 0.000 1.079 282 I CA -1.507 59.860 61.300 0.112 0.000 1.398 282 I CB 0.987 39.085 38.000 0.163 0.000 1.403 282 I HN 0.163 nan 8.210 nan 0.000 0.530 283 P HA 0.028 nan 4.420 nan 0.000 0.272 283 P C 0.242 177.661 177.300 0.199 0.000 1.230 283 P CA -0.306 62.871 63.100 0.128 0.000 0.788 283 P CB 0.579 32.328 31.700 0.081 0.000 0.949 284 E N 1.614 121.910 120.200 0.161 0.000 2.118 284 E HA -0.227 4.120 4.350 -0.006 0.000 0.195 284 E C 1.704 178.389 176.600 0.143 0.000 0.992 284 E CA 1.461 57.949 56.400 0.147 0.000 0.804 284 E CB -0.900 28.828 29.700 0.048 0.000 0.741 284 E HN 0.416 nan 8.360 nan 0.000 0.458 285 A N 1.655 124.530 122.820 0.092 0.000 2.019 285 A HA 0.011 4.327 4.320 -0.006 0.000 0.219 285 A C 2.468 180.065 177.584 0.023 0.000 1.164 285 A CA 1.620 53.694 52.037 0.061 0.000 0.644 285 A CB -0.635 18.391 19.000 0.044 0.000 0.805 285 A HN 0.434 nan 8.150 nan 0.000 0.449 286 A N -1.106 121.693 122.820 -0.035 0.000 2.015 286 A HA 0.259 4.575 4.320 -0.006 0.000 0.219 286 A C 0.628 178.044 177.584 -0.281 0.000 1.163 286 A CA 0.268 52.183 52.037 -0.204 0.000 0.646 286 A CB -0.404 18.408 19.000 -0.313 0.000 0.806 286 A HN 0.363 nan 8.150 nan 0.000 0.448 287 F N 0.720 120.628 119.950 -0.069 0.000 2.375 287 F HA 0.436 4.959 4.527 -0.006 0.000 0.333 287 F C 0.915 176.759 175.800 0.074 0.000 1.104 287 F CA 0.333 58.293 58.000 -0.066 0.000 1.149 287 F CB 1.291 40.108 39.000 -0.304 0.000 1.190 287 F HN 0.031 nan 8.300 nan 0.000 0.533 288 T N 0.448 115.208 114.554 0.344 0.000 2.861 288 T HA 0.533 4.880 4.350 -0.006 0.000 0.287 288 T C -0.307 174.555 174.700 0.270 0.000 1.003 288 T CA -1.235 61.018 62.100 0.256 0.000 0.977 288 T CB 1.311 70.243 68.868 0.107 0.000 0.996 288 T HN 0.478 nan 8.240 nan 0.000 0.448 289 R N 1.636 122.198 120.500 0.103 0.000 2.734 289 R HA 0.226 4.562 4.340 -0.006 0.000 0.266 289 R C 1.439 177.695 176.300 -0.074 0.000 1.044 289 R CA -0.389 55.619 56.100 -0.153 0.000 1.128 289 R CB 0.501 30.647 30.300 -0.256 0.000 1.010 289 R HN 0.558 nan 8.270 nan 0.000 0.461 290 V N 2.544 122.393 119.914 -0.109 0.000 2.392 290 V HA -0.245 3.871 4.120 -0.006 0.000 0.249 290 V C 2.182 178.245 176.094 -0.052 0.000 1.059 290 V CA 1.705 63.968 62.300 -0.061 0.000 1.051 290 V CB -0.450 31.332 31.823 -0.067 0.000 0.658 290 V HN 0.625 nan 8.190 nan 0.000 0.455 291 V N -0.054 119.819 119.914 -0.069 0.000 2.379 291 V HA -0.198 3.919 4.120 -0.006 0.000 0.245 291 V C 2.140 178.213 176.094 -0.034 0.000 1.044 291 V CA 1.974 64.245 62.300 -0.050 0.000 1.036 291 V CB -0.676 31.112 31.823 -0.058 0.000 0.664 291 V HN 0.554 nan 8.190 nan 0.000 0.453 292 D N 0.497 120.877 120.400 -0.034 0.000 2.312 292 D HA 0.082 4.718 4.640 -0.006 0.000 0.211 292 D C 0.968 177.264 176.300 -0.006 0.000 0.964 292 D CA 0.968 54.960 54.000 -0.014 0.000 0.877 292 D CB 0.159 40.956 40.800 -0.004 0.000 0.924 292 D HN 0.498 nan 8.370 nan 0.000 0.515 293 A N 1.558 124.373 122.820 -0.008 0.000 2.293 293 A HA 0.478 4.794 4.320 -0.006 0.000 0.302 293 A C -2.372 175.205 177.584 -0.011 0.000 1.119 293 A CA -1.221 50.812 52.037 -0.007 0.000 0.823 293 A CB 0.405 19.404 19.000 -0.003 0.000 1.097 293 A HN -0.151 nan 8.150 nan 0.000 0.491 294 P HA 0.171 nan 4.420 nan 0.000 0.271 294 P C -0.242 177.051 177.300 -0.012 0.000 1.216 294 P CA -0.002 63.092 63.100 -0.010 0.000 0.776 294 P CB 0.817 32.509 31.700 -0.014 0.000 0.881 295 S N 3.010 118.710 115.700 -0.001 0.000 2.525 295 S HA 0.476 4.943 4.470 -0.006 0.000 0.278 295 S C -0.473 174.135 174.600 0.013 0.000 1.234 295 S CA -0.709 57.492 58.200 0.001 0.000 1.058 295 S CB -0.030 63.172 63.200 0.003 0.000 0.983 295 S HN 0.263 nan 8.310 nan 0.000 0.495 296 L N 3.497 124.725 121.223 0.009 0.000 2.296 296 L HA 0.567 4.903 4.340 -0.006 0.000 0.286 296 L C -0.092 176.800 176.870 0.035 0.000 1.023 296 L CA -0.307 54.549 54.840 0.027 0.000 0.812 296 L CB 1.947 44.005 42.059 -0.001 0.000 1.223 296 L HN 0.822 nan 8.230 nan 0.000 0.421 297 T N -0.026 114.561 114.554 0.056 0.000 2.883 297 T HA 0.257 4.604 4.350 -0.006 0.000 0.296 297 T C -0.749 173.984 174.700 0.054 0.000 1.117 297 T CA -0.672 61.454 62.100 0.043 0.000 1.006 297 T CB 1.777 70.664 68.868 0.032 0.000 1.191 297 T HN 0.623 nan 8.240 nan 0.000 0.508 298 D N 1.109 121.531 120.400 0.035 0.000 2.686 298 D HA -0.143 4.494 4.640 -0.006 0.000 0.235 298 D C -0.321 176.004 176.300 0.041 0.000 1.160 298 D CA 0.764 54.781 54.000 0.029 0.000 0.645 298 D CB -0.687 40.124 40.800 0.019 0.000 1.039 298 D HN 0.452 nan 8.370 nan 0.000 0.423 299 M N 0.491 120.119 119.600 0.047 0.000 2.216 299 M HA 0.211 4.687 4.480 -0.006 0.000 0.356 299 M C 0.675 176.996 176.300 0.034 0.000 1.205 299 M CA -0.012 55.322 55.300 0.058 0.000 1.122 299 M CB 1.706 34.342 32.600 0.060 0.000 1.571 299 M HN 0.102 nan 8.290 nan 0.000 0.464 300 S N 1.896 117.616 115.700 0.032 0.000 2.549 300 S HA 0.659 5.125 4.470 -0.006 0.000 0.280 300 S C -1.169 173.434 174.600 0.004 0.000 1.109 300 S CA -0.963 57.245 58.200 0.013 0.000 0.905 300 S CB 2.096 65.302 63.200 0.010 0.000 1.081 300 S HN 0.900 nan 8.310 nan 0.000 0.477 301 c N 2.174 120.759 118.600 -0.025 0.000 2.482 301 c HA 0.779 5.345 4.570 -0.006 0.000 0.317 301 c C -0.903 173.156 174.090 -0.052 0.000 1.197 301 c CA -0.091 56.205 56.329 -0.055 0.000 1.432 301 c CB 0.716 43.140 42.510 -0.143 0.000 2.062 301 c HN 1.036 nan 8.230 nan 0.000 0.471 302 E N 3.864 124.054 120.200 -0.017 0.000 2.248 302 E HA 0.561 4.908 4.350 -0.006 0.000 0.267 302 E C -1.611 175.019 176.600 0.050 0.000 0.877 302 E CA -0.336 56.069 56.400 0.009 0.000 0.759 302 E CB 2.259 31.973 29.700 0.024 0.000 1.182 302 E HN 0.585 nan 8.360 nan 0.000 0.418 303 V N 7.127 127.085 119.914 0.074 0.000 2.275 303 V HA 0.217 4.334 4.120 -0.006 0.000 0.272 303 V C -1.439 174.735 176.094 0.134 0.000 1.028 303 V CA -1.034 61.364 62.300 0.163 0.000 0.810 303 V CB 0.935 32.902 31.823 0.240 0.000 1.043 303 V HN 0.610 nan 8.190 nan 0.000 0.453 304 P HA 0.168 nan 4.420 nan 0.000 0.227 304 P C 0.274 177.629 177.300 0.091 0.000 1.161 304 P CA 0.620 63.773 63.100 0.089 0.000 0.788 304 P CB 0.817 32.559 31.700 0.070 0.000 0.822 305 A N -1.101 121.779 122.820 0.099 0.000 2.488 305 A HA 0.586 4.902 4.320 -0.006 0.000 0.295 305 A C -1.462 176.148 177.584 0.045 0.000 1.045 305 A CA -0.466 51.615 52.037 0.074 0.000 0.703 305 A CB 0.975 20.000 19.000 0.042 0.000 1.271 305 A HN 0.164 nan 8.150 nan 0.000 0.400 306 c N 1.350 119.975 118.600 0.042 0.000 2.891 306 c HA 0.870 5.437 4.570 -0.006 0.000 0.342 306 c C -0.676 173.402 174.090 -0.021 0.000 1.126 306 c CA 0.088 56.398 56.329 -0.031 0.000 1.322 306 c CB 1.230 43.777 42.510 0.061 0.000 1.763 306 c HN 0.976 nan 8.230 nan 0.000 0.491 307 T N 3.414 117.918 114.554 -0.083 0.000 2.937 307 T HA 0.353 4.699 4.350 -0.006 0.000 0.297 307 T C -0.879 173.750 174.700 -0.118 0.000 0.991 307 T CA -0.273 61.764 62.100 -0.104 0.000 0.990 307 T CB 0.561 69.371 68.868 -0.097 0.000 0.991 307 T HN 0.825 nan 8.240 nan 0.000 0.440 308 H N 1.138 120.173 119.070 -0.059 0.000 3.089 308 H HA 0.662 5.214 4.556 -0.006 0.000 0.262 308 H C 0.233 175.514 175.328 -0.078 0.000 1.160 308 H CA -0.587 55.422 56.048 -0.065 0.000 1.482 308 H CB 0.014 29.750 29.762 -0.045 0.000 1.511 308 H HN 0.468 nan 8.280 nan 0.000 0.483 309 S N 1.592 117.267 115.700 -0.040 0.000 2.720 309 S HA 0.336 4.803 4.470 -0.006 0.000 0.287 309 S C 0.663 175.215 174.600 -0.079 0.000 1.168 309 S CA -0.531 57.625 58.200 -0.073 0.000 0.832 309 S CB 1.332 64.473 63.200 -0.098 0.000 1.166 309 S HN 0.411 nan 8.310 nan 0.000 0.493 310 S N 1.569 117.217 115.700 -0.086 0.000 2.402 310 S HA -0.020 4.446 4.470 -0.006 0.000 0.229 310 S C 0.794 175.347 174.600 -0.079 0.000 1.021 310 S CA 1.353 59.506 58.200 -0.079 0.000 0.974 310 S CB -0.721 62.410 63.200 -0.114 0.000 0.800 310 S HN 0.868 nan 8.310 nan 0.000 0.484 311 D N -0.023 120.374 120.400 -0.005 0.000 2.506 311 D HA 0.092 4.729 4.640 -0.006 0.000 0.272 311 D C -0.770 175.352 176.300 -0.297 0.000 1.214 311 D CA -0.680 53.249 54.000 -0.118 0.000 1.067 311 D CB 0.174 41.025 40.800 0.086 0.000 1.117 311 D HN 0.129 nan 8.370 nan 0.000 0.578 312 F N -0.017 119.900 119.950 -0.055 0.000 2.679 312 F HA 0.325 4.848 4.527 -0.006 0.000 0.351 312 F C 1.703 177.406 175.800 -0.162 0.000 1.279 312 F CA -0.392 57.541 58.000 -0.113 0.000 1.227 312 F CB 0.347 39.293 39.000 -0.089 0.000 1.623 312 F HN 0.511 nan 8.300 nan 0.000 0.666 313 G N 1.068 109.802 108.800 -0.109 0.000 2.985 313 G HA2 0.230 4.186 3.960 -0.006 0.000 0.209 313 G HA3 0.230 4.186 3.960 -0.006 0.000 0.209 313 G C 0.752 175.484 174.900 -0.280 0.000 1.165 313 G CA 0.106 45.118 45.100 -0.147 0.000 0.776 313 G HN 0.690 nan 8.290 nan 0.000 0.541 314 G N -0.530 107.925 108.800 -0.575 0.000 2.388 314 G HA2 0.500 4.456 3.960 -0.006 0.000 0.330 314 G HA3 0.500 4.456 3.960 -0.006 0.000 0.330 314 G C -1.386 173.072 174.900 -0.736 0.000 1.142 314 G CA -0.346 44.066 45.100 -1.147 0.000 0.908 314 G HN 0.111 nan 8.290 nan 0.000 0.473 315 V N 0.808 120.579 119.914 -0.239 0.000 2.531 315 V HA 0.782 4.898 4.120 -0.006 0.000 0.301 315 V C 0.074 176.386 176.094 0.363 0.000 1.034 315 V CA -0.694 61.662 62.300 0.093 0.000 0.865 315 V CB 1.414 33.266 31.823 0.048 0.000 0.995 315 V HN 1.160 nan 8.190 nan 0.000 0.424 316 A N 5.742 128.796 122.820 0.389 0.000 2.374 316 A HA 0.898 5.214 4.320 -0.006 0.000 0.305 316 A C -1.021 176.664 177.584 0.169 0.000 1.053 316 A CA -0.475 51.748 52.037 0.309 0.000 0.726 316 A CB 1.100 20.295 19.000 0.326 0.000 1.229 316 A HN 0.761 nan 8.150 nan 0.000 0.431 317 I N 2.996 123.634 120.570 0.113 0.000 2.330 317 I HA 0.347 4.513 4.170 -0.006 0.000 0.289 317 I C -0.816 175.340 176.117 0.066 0.000 1.001 317 I CA -0.152 61.198 61.300 0.083 0.000 1.193 317 I CB 1.303 39.343 38.000 0.066 0.000 1.345 317 I HN 0.487 nan 8.210 nan 0.000 0.461 318 I N 7.054 127.674 120.570 0.085 0.000 2.354 318 I HA 0.303 4.469 4.170 -0.006 0.000 0.286 318 I C -0.035 176.174 176.117 0.152 0.000 1.007 318 I CA -0.566 60.789 61.300 0.092 0.000 1.167 318 I CB 0.894 38.940 38.000 0.077 0.000 1.320 318 I HN 0.436 nan 8.210 nan 0.000 0.458 319 K N 6.427 126.885 120.400 0.098 0.000 2.174 319 K HA 0.509 4.826 4.320 -0.006 0.000 0.275 319 K C -1.114 175.560 176.600 0.123 0.000 1.015 319 K CA -0.427 55.891 56.287 0.050 0.000 0.933 319 K CB 1.215 33.710 32.500 -0.009 0.000 1.025 319 K HN 0.515 nan 8.250 nan 0.000 0.463 320 Y N -1.600 118.700 120.300 0.000 0.000 2.644 320 Y HA 0.718 5.265 4.550 -0.006 0.000 0.338 320 Y C -1.508 174.391 175.900 -0.001 0.000 1.119 320 Y CA -1.543 56.556 58.100 -0.000 0.000 1.060 320 Y CB 1.440 39.900 38.460 0.001 0.000 1.294 320 Y HN 0.424 nan 8.280 nan 0.000 0.472 321 A N 1.512 124.442 122.820 0.183 0.000 2.466 321 A HA 0.841 5.157 4.320 -0.006 0.000 0.291 321 A C -0.969 176.721 177.584 0.176 0.000 1.234 321 A CA -0.223 51.874 52.037 0.100 0.000 0.752 321 A CB -0.119 18.906 19.000 0.041 0.000 1.153 321 A HN 1.384 nan 8.150 nan 0.000 0.458 322 A N 1.559 124.516 122.820 0.228 0.000 2.306 322 A HA 0.633 4.949 4.320 -0.006 0.000 0.314 322 A C 1.308 178.945 177.584 0.089 0.000 1.164 322 A CA 0.164 52.303 52.037 0.170 0.000 0.822 322 A CB 0.567 19.700 19.000 0.221 0.000 1.130 322 A HN 1.697 nan 8.150 nan 0.000 0.496 323 S N 1.387 117.120 115.700 0.055 0.000 2.387 323 S HA 0.008 4.474 4.470 -0.006 0.000 0.226 323 S C 0.682 175.300 174.600 0.030 0.000 1.026 323 S CA 1.170 59.391 58.200 0.033 0.000 0.972 323 S CB -0.447 62.765 63.200 0.020 0.000 0.814 323 S HN 0.898 nan 8.310 nan 0.000 0.477 324 K N -0.150 120.270 120.400 0.032 0.000 2.522 324 K HA 0.502 4.818 4.320 -0.006 0.000 0.275 324 K C -1.513 175.106 176.600 0.032 0.000 1.006 324 K CA -1.174 55.129 56.287 0.027 0.000 0.890 324 K CB 1.329 33.837 32.500 0.014 0.000 1.475 324 K HN -0.050 nan 8.250 nan 0.000 0.441 325 K N 0.119 120.535 120.400 0.026 0.000 2.218 325 K HA 0.519 4.835 4.320 -0.006 0.000 0.276 325 K C -0.500 176.105 176.600 0.009 0.000 1.022 325 K CA 0.161 56.463 56.287 0.025 0.000 0.946 325 K CB 0.941 33.455 32.500 0.023 0.000 1.000 325 K HN 0.828 nan 8.250 nan 0.000 0.468 326 G N 2.285 111.085 108.800 0.000 0.000 2.313 326 G HA2 0.114 4.070 3.960 -0.006 0.000 0.296 326 G HA3 0.114 4.070 3.960 -0.006 0.000 0.296 326 G C -1.851 173.031 174.900 -0.029 0.000 1.356 326 G CA -0.980 44.112 45.100 -0.014 0.000 0.833 326 G HN 0.434 nan 8.290 nan 0.000 0.552 327 K N -0.674 119.705 120.400 -0.035 0.000 2.234 327 K HA 0.651 4.967 4.320 -0.006 0.000 0.282 327 K C -0.615 175.952 176.600 -0.055 0.000 1.039 327 K CA -0.136 56.123 56.287 -0.048 0.000 0.928 327 K CB 1.378 33.848 32.500 -0.050 0.000 1.039 327 K HN 0.532 nan 8.250 nan 0.000 0.470 328 c N 2.650 121.208 118.600 -0.070 0.000 2.455 328 c HA 0.704 5.270 4.570 -0.006 0.000 0.320 328 c C 0.025 174.081 174.090 -0.057 0.000 1.226 328 c CA -1.059 55.227 56.329 -0.072 0.000 1.569 328 c CB 1.073 43.515 42.510 -0.114 0.000 2.200 328 c HN 0.878 nan 8.230 nan 0.000 0.491 329 A N 2.975 125.772 122.820 -0.037 0.000 2.363 329 A HA 0.649 4.965 4.320 -0.006 0.000 0.270 329 A C -0.442 177.148 177.584 0.010 0.000 1.121 329 A CA -0.126 51.902 52.037 -0.015 0.000 0.800 329 A CB 0.325 19.317 19.000 -0.012 0.000 1.052 329 A HN 0.768 nan 8.150 nan 0.000 0.493 330 V N 4.293 124.227 119.914 0.034 0.000 2.417 330 V HA 0.444 4.561 4.120 -0.006 0.000 0.291 330 V C -0.068 176.113 176.094 0.145 0.000 1.024 330 V CA -0.330 62.006 62.300 0.060 0.000 0.861 330 V CB 1.056 32.896 31.823 0.028 0.000 0.985 330 V HN 0.972 nan 8.190 nan 0.000 0.436 331 H N 2.454 121.542 119.070 0.031 0.000 2.954 331 H HA 0.361 4.913 4.556 -0.006 0.000 0.361 331 H C -0.924 174.444 175.328 0.066 0.000 1.122 331 H CA -0.316 55.762 56.048 0.050 0.000 1.217 331 H CB 2.443 32.234 29.762 0.047 0.000 1.776 331 H HN 0.610 nan 8.280 nan 0.000 0.533 332 S N 3.923 119.381 115.700 -0.403 0.000 2.499 332 S HA 0.123 4.589 4.470 -0.006 0.000 0.275 332 S C 1.256 175.770 174.600 -0.142 0.000 1.257 332 S CA -0.676 57.411 58.200 -0.189 0.000 1.050 332 S CB 0.295 63.382 63.200 -0.188 0.000 0.937 332 S HN 0.554 nan 8.310 nan 0.000 0.490 333 M N 3.473 123.100 119.600 0.045 0.000 2.595 333 M HA 0.083 4.559 4.480 -0.006 0.000 0.248 333 M C 0.389 176.736 176.300 0.079 0.000 1.119 333 M CA 0.503 55.865 55.300 0.102 0.000 1.079 333 M CB -1.028 31.637 32.600 0.109 0.000 1.472 333 M HN 0.458 nan 8.290 nan 0.000 0.501 334 T N 1.171 115.759 114.554 0.056 0.000 2.758 334 T HA 0.287 4.633 4.350 -0.006 0.000 0.285 334 T C 1.114 175.819 174.700 0.009 0.000 0.981 334 T CA -0.573 61.557 62.100 0.051 0.000 0.965 334 T CB 1.277 70.197 68.868 0.087 0.000 0.927 334 T HN 0.153 nan 8.240 nan 0.000 0.448 335 N N 2.166 120.880 118.700 0.024 0.000 2.381 335 N HA -0.072 4.664 4.740 -0.006 0.000 0.182 335 N C 1.843 177.354 175.510 0.001 0.000 1.025 335 N CA 0.557 53.619 53.050 0.020 0.000 0.888 335 N CB -0.053 38.457 38.487 0.038 0.000 0.965 335 N HN 0.724 nan 8.380 nan 0.000 0.438 336 A N 0.305 123.118 122.820 -0.010 0.000 2.119 336 A HA 0.129 4.445 4.320 -0.006 0.000 0.216 336 A C 0.840 178.384 177.584 -0.067 0.000 1.152 336 A CA 0.362 52.384 52.037 -0.025 0.000 0.708 336 A CB 0.343 19.335 19.000 -0.013 0.000 0.805 336 A HN 0.020 nan 8.150 nan 0.000 0.460 337 V N 0.344 120.186 119.914 -0.121 0.000 2.604 337 V HA 0.504 4.620 4.120 -0.006 0.000 0.305 337 V C -0.529 175.477 176.094 -0.148 0.000 1.043 337 V CA -0.452 61.711 62.300 -0.229 0.000 0.888 337 V CB 1.850 33.277 31.823 -0.661 0.000 0.995 337 V HN 0.223 nan 8.190 nan 0.000 0.429 338 T N 5.282 119.806 114.554 -0.049 0.000 2.848 338 T HA 0.612 4.958 4.350 -0.006 0.000 0.285 338 T C -0.596 174.241 174.700 0.228 0.000 0.995 338 T CA -0.418 61.716 62.100 0.056 0.000 0.970 338 T CB 1.422 70.344 68.868 0.090 0.000 0.976 338 T HN 0.314 nan 8.240 nan 0.000 0.441 339 I N 2.797 123.457 120.570 0.149 0.000 2.385 339 I HA 0.396 4.562 4.170 -0.006 0.000 0.294 339 I C 1.621 177.745 176.117 0.013 0.000 0.988 339 I CA -0.706 60.673 61.300 0.132 0.000 1.265 339 I CB 1.203 39.237 38.000 0.057 0.000 1.388 339 I HN 0.697 nan 8.210 nan 0.000 0.480 340 R N 3.192 123.470 120.500 -0.370 0.000 2.075 340 R HA -0.084 4.252 4.340 -0.006 0.000 0.232 340 R C -0.068 176.047 176.300 -0.308 0.000 1.126 340 R CA 1.076 56.708 56.100 -0.779 0.000 0.963 340 R CB 0.341 29.871 30.300 -1.283 0.000 0.858 340 R HN 0.618 nan 8.270 nan 0.000 0.435 341 E N -0.951 119.140 120.200 -0.181 0.000 2.313 341 E HA 0.138 4.484 4.350 -0.006 0.000 0.276 341 E C 0.017 176.599 176.600 -0.031 0.000 1.031 341 E CA 0.162 56.508 56.400 -0.091 0.000 0.857 341 E CB 1.651 31.314 29.700 -0.062 0.000 1.040 341 E HN 0.291 nan 8.360 nan 0.000 0.408 342 A N 3.677 126.487 122.820 -0.018 0.000 2.014 342 A HA 0.080 4.397 4.320 -0.006 0.000 0.210 342 A C 0.195 177.777 177.584 -0.003 0.000 1.188 342 A CA 0.468 52.512 52.037 0.013 0.000 0.731 342 A CB -0.030 18.979 19.000 0.015 0.000 0.858 342 A HN 0.644 nan 8.150 nan 0.000 0.464 343 E N -0.451 119.735 120.200 -0.024 0.000 2.331 343 E HA 0.589 4.936 4.350 -0.006 0.000 0.275 343 E C -0.989 175.589 176.600 -0.038 0.000 0.895 343 E CA -0.950 55.428 56.400 -0.035 0.000 0.753 343 E CB 1.556 31.226 29.700 -0.049 0.000 1.216 343 E HN 0.417 nan 8.360 nan 0.000 0.434 344 I N -1.787 118.756 120.570 -0.046 0.000 2.828 344 I HA 0.539 4.706 4.170 -0.006 0.000 0.302 344 I C -0.666 175.420 176.117 -0.051 0.000 1.101 344 I CA -0.958 60.316 61.300 -0.044 0.000 1.031 344 I CB 2.305 40.279 38.000 -0.044 0.000 1.231 344 I HN 0.390 nan 8.210 nan 0.000 0.427 345 E N 3.893 124.076 120.200 -0.030 0.000 2.105 345 E HA 0.308 4.654 4.350 -0.006 0.000 0.285 345 E C -0.633 175.962 176.600 -0.009 0.000 1.055 345 E CA -0.265 56.123 56.400 -0.019 0.000 0.843 345 E CB 1.618 31.318 29.700 -0.001 0.000 1.067 345 E HN 0.634 nan 8.360 nan 0.000 0.398 346 V N 1.467 121.358 119.914 -0.039 0.000 2.607 346 V HA 0.339 4.455 4.120 -0.006 0.000 0.289 346 V C 0.714 176.866 176.094 0.096 0.000 1.053 346 V CA -0.203 62.079 62.300 -0.031 0.000 0.996 346 V CB 1.772 33.474 31.823 -0.202 0.000 0.995 346 V HN 0.609 nan 8.190 nan 0.000 0.476 347 E N 2.905 123.251 120.200 0.243 0.000 2.538 347 E HA 0.412 4.758 4.350 -0.006 0.000 0.188 347 E C 0.977 177.670 176.600 0.154 0.000 1.014 347 E CA 0.856 57.352 56.400 0.160 0.000 1.140 347 E CB 1.322 31.091 29.700 0.116 0.000 1.262 347 E HN 0.955 nan 8.360 nan 0.000 0.488 348 G N 0.743 109.649 108.800 0.176 0.000 3.307 348 G HA2 -0.028 3.928 3.960 -0.006 0.000 0.147 348 G HA3 -0.028 3.928 3.960 -0.006 0.000 0.147 348 G C -0.663 174.217 174.900 -0.032 0.000 1.183 348 G CA -0.437 44.717 45.100 0.091 0.000 1.485 348 G HN 0.026 nan 8.290 nan 0.000 0.726 349 N N 1.482 120.112 118.700 -0.117 0.000 2.994 349 N HA 0.530 5.266 4.740 -0.006 0.000 0.306 349 N C -0.164 175.158 175.510 -0.315 0.000 1.348 349 N CA -0.001 52.929 53.050 -0.200 0.000 1.109 349 N CB 1.067 39.492 38.487 -0.103 0.000 1.415 349 N HN 0.245 nan 8.380 nan 0.000 0.529 350 S N 0.000 115.342 115.700 -0.596 0.000 2.776 350 S HA 0.518 4.984 4.470 -0.006 0.000 0.306 350 S C -0.274 173.856 174.600 -0.783 0.000 1.114 350 S CA -0.873 57.007 58.200 -0.533 0.000 0.973 350 S CB 1.190 64.227 63.200 -0.273 0.000 1.250 350 S HN 0.397 nan 8.310 nan 0.000 0.549 351 Q N 0.135 119.755 119.800 -0.298 0.000 2.397 351 Q HA 0.764 5.100 4.340 -0.006 0.000 0.275 351 Q C -1.470 174.651 176.000 0.201 0.000 1.090 351 Q CA -1.092 54.690 55.803 -0.035 0.000 0.809 351 Q CB 1.137 29.861 28.738 -0.024 0.000 1.362 351 Q HN 0.555 nan 8.270 nan 0.000 0.431 352 L N -1.435 119.952 121.223 0.274 0.000 2.342 352 L HA 0.656 4.992 4.340 -0.006 0.000 0.271 352 L C -0.750 176.189 176.870 0.114 0.000 1.008 352 L CA -0.800 54.152 54.840 0.188 0.000 0.818 352 L CB 2.089 44.239 42.059 0.151 0.000 1.296 352 L HN 0.784 nan 8.230 nan 0.000 0.427 353 Q N 2.700 122.550 119.800 0.083 0.000 2.331 353 Q HA 0.730 5.066 4.340 -0.006 0.000 0.267 353 Q C -1.285 174.754 176.000 0.066 0.000 1.006 353 Q CA -0.758 55.090 55.803 0.075 0.000 0.818 353 Q CB 2.055 30.828 28.738 0.058 0.000 1.276 353 Q HN 0.824 nan 8.270 nan 0.000 0.450 354 I N -0.579 120.050 120.570 0.099 0.000 2.740 354 I HA 0.644 4.810 4.170 -0.006 0.000 0.303 354 I C -0.714 175.491 176.117 0.146 0.000 1.044 354 I CA -0.730 60.630 61.300 0.101 0.000 1.064 354 I CB 2.532 40.601 38.000 0.116 0.000 1.249 354 I HN 0.260 nan 8.210 nan 0.000 0.433 355 S N 4.030 119.769 115.700 0.065 0.000 2.437 355 S HA 0.751 5.217 4.470 -0.006 0.000 0.305 355 S C -0.736 173.966 174.600 0.171 0.000 1.109 355 S CA -0.511 57.713 58.200 0.041 0.000 1.099 355 S CB 0.831 63.956 63.200 -0.124 0.000 1.004 355 S HN 0.565 nan 8.310 nan 0.000 0.475 356 F N 0.097 120.145 119.950 0.164 0.000 2.588 356 F HA 0.865 5.388 4.527 -0.006 0.000 0.314 356 F C -0.303 175.628 175.800 0.218 0.000 1.069 356 F CA -1.001 57.122 58.000 0.205 0.000 0.931 356 F CB 1.366 40.329 39.000 -0.061 0.000 1.260 356 F HN 0.401 nan 8.300 nan 0.000 0.465 357 S N 1.257 117.094 115.700 0.228 0.000 2.502 357 S HA 0.736 5.202 4.470 -0.006 0.000 0.304 357 S C -0.941 173.641 174.600 -0.029 0.000 1.097 357 S CA -0.170 57.963 58.200 -0.111 0.000 1.045 357 S CB 1.375 64.259 63.200 -0.527 0.000 1.019 357 S HN 1.088 nan 8.310 nan 0.000 0.481 358 T N 2.264 116.804 114.554 -0.025 0.000 2.843 358 T HA 0.685 5.031 4.350 -0.006 0.000 0.302 358 T C 0.209 174.919 174.700 0.018 0.000 1.232 358 T CA 0.198 62.299 62.100 0.002 0.000 1.009 358 T CB 1.348 70.244 68.868 0.047 0.000 1.254 358 T HN 0.708 nan 8.240 nan 0.000 0.504 359 A N 2.190 125.009 122.820 -0.002 0.000 2.229 359 A HA 0.529 4.846 4.320 -0.006 0.000 0.211 359 A C 0.484 177.984 177.584 -0.140 0.000 1.193 359 A CA -0.016 52.014 52.037 -0.011 0.000 0.879 359 A CB -0.147 18.837 19.000 -0.028 0.000 0.911 359 A HN 0.625 nan 8.150 nan 0.000 0.492 360 L N -0.180 120.976 121.223 -0.112 0.000 2.397 360 L HA 0.354 4.691 4.340 -0.006 0.000 0.271 360 L C 1.664 178.407 176.870 -0.213 0.000 1.148 360 L CA -0.127 54.617 54.840 -0.161 0.000 0.825 360 L CB 1.368 43.393 42.059 -0.056 0.000 1.117 360 L HN 0.275 nan 8.230 nan 0.000 0.456 361 A N 1.695 124.339 122.820 -0.293 0.000 1.929 361 A HA -0.058 4.258 4.320 -0.006 0.000 0.216 361 A C 1.317 178.878 177.584 -0.039 0.000 1.176 361 A CA 0.988 52.921 52.037 -0.172 0.000 0.628 361 A CB -0.045 18.869 19.000 -0.144 0.000 0.816 361 A HN 0.553 nan 8.150 nan 0.000 0.444 362 S N 0.183 115.868 115.700 -0.026 0.000 2.505 362 S HA 0.586 5.052 4.470 -0.006 0.000 0.280 362 S C -0.299 174.329 174.600 0.047 0.000 1.197 362 S CA -0.087 58.123 58.200 0.017 0.000 1.138 362 S CB 0.033 63.242 63.200 0.015 0.000 1.010 362 S HN 0.701 nan 8.310 nan 0.000 0.480 363 A N 4.192 127.071 122.820 0.097 0.000 2.316 363 A HA 0.541 4.857 4.320 -0.006 0.000 0.311 363 A C -0.090 177.609 177.584 0.192 0.000 1.339 363 A CA -0.487 51.649 52.037 0.165 0.000 0.960 363 A CB 0.168 19.311 19.000 0.240 0.000 1.152 363 A HN 0.749 nan 8.150 nan 0.000 0.547 364 E N 2.106 122.391 120.200 0.142 0.000 2.073 364 E HA 0.573 4.919 4.350 -0.006 0.000 0.269 364 E C -1.026 175.625 176.600 0.084 0.000 0.917 364 E CA -0.066 56.366 56.400 0.052 0.000 0.757 364 E CB 0.486 30.262 29.700 0.126 0.000 1.111 364 E HN 0.564 nan 8.360 nan 0.000 0.410 365 F N 0.430 120.188 119.950 -0.320 0.000 2.613 365 F HA 0.647 5.170 4.527 -0.006 0.000 0.310 365 F C -0.776 174.846 175.800 -0.297 0.000 1.085 365 F CA -1.299 56.548 58.000 -0.255 0.000 0.945 365 F CB 1.267 40.121 39.000 -0.243 0.000 1.298 365 F HN 0.019 nan 8.300 nan 0.000 0.455 366 R N 1.787 122.287 120.500 -0.000 0.000 2.393 366 R HA 0.736 5.072 4.340 -0.006 0.000 0.310 366 R C -1.551 174.773 176.300 0.041 0.000 0.968 366 R CA -1.111 54.975 56.100 -0.023 0.000 0.867 366 R CB 2.256 32.594 30.300 0.063 0.000 1.124 366 R HN 0.619 nan 8.270 nan 0.000 0.450 367 V N 3.202 123.112 119.914 -0.008 0.000 2.384 367 V HA 0.204 4.321 4.120 -0.006 0.000 0.287 367 V C -0.171 175.945 176.094 0.036 0.000 1.020 367 V CA -0.668 61.654 62.300 0.037 0.000 0.850 367 V CB 1.473 33.310 31.823 0.024 0.000 0.987 367 V HN 0.695 nan 8.190 nan 0.000 0.436 368 Q N 3.941 123.782 119.800 0.068 0.000 2.421 368 Q HA 0.470 4.806 4.340 -0.006 0.000 0.242 368 Q C -1.281 174.745 176.000 0.045 0.000 1.024 368 Q CA -0.368 55.472 55.803 0.062 0.000 0.891 368 Q CB 1.445 30.238 28.738 0.093 0.000 1.222 368 Q HN 0.658 nan 8.270 nan 0.000 0.483 369 V N 4.735 124.653 119.914 0.007 0.000 2.333 369 V HA 0.173 4.289 4.120 -0.006 0.000 0.274 369 V C 0.866 176.937 176.094 -0.039 0.000 1.028 369 V CA -0.540 61.741 62.300 -0.032 0.000 0.851 369 V CB 0.051 31.826 31.823 -0.080 0.000 1.000 369 V HN 1.149 nan 8.190 nan 0.000 0.456 370 c N 4.056 122.636 118.600 -0.033 0.000 1.440 370 c HA -0.280 4.286 4.570 -0.006 0.000 0.081 370 c C 2.277 176.363 174.090 -0.007 0.000 0.614 370 c CA 1.293 57.606 56.329 -0.027 0.000 0.721 370 c CB -1.580 40.904 42.510 -0.044 0.000 3.213 370 c HN 0.896 nan 8.230 nan 0.000 1.086 371 S N -0.094 115.601 115.700 -0.008 0.000 2.578 371 S HA 0.237 4.704 4.470 -0.006 0.000 0.231 371 S C -0.082 174.520 174.600 0.004 0.000 0.994 371 S CA 0.587 58.787 58.200 -0.000 0.000 0.956 371 S CB 0.585 63.782 63.200 -0.005 0.000 0.870 371 S HN 0.799 nan 8.310 nan 0.000 0.494 372 T N 2.211 116.766 114.554 0.002 0.000 2.823 372 T HA 0.451 4.797 4.350 -0.006 0.000 0.279 372 T C -0.538 174.171 174.700 0.014 0.000 0.998 372 T CA -0.575 61.529 62.100 0.008 0.000 0.994 372 T CB 1.859 70.731 68.868 0.006 0.000 0.960 372 T HN 0.091 nan 8.240 nan 0.000 0.448 373 Q N 1.127 120.939 119.800 0.020 0.000 2.245 373 Q HA 0.701 5.037 4.340 -0.006 0.000 0.256 373 Q C -1.081 174.930 176.000 0.020 0.000 0.942 373 Q CA -0.765 55.053 55.803 0.025 0.000 0.896 373 Q CB 2.350 31.109 28.738 0.036 0.000 1.272 373 Q HN 0.439 nan 8.270 nan 0.000 0.442 374 V N 2.416 122.335 119.914 0.007 0.000 2.638 374 V HA 0.268 4.384 4.120 -0.006 0.000 0.306 374 V C -1.425 174.643 176.094 -0.043 0.000 1.052 374 V CA -0.629 61.668 62.300 -0.005 0.000 0.885 374 V CB 1.706 33.522 31.823 -0.012 0.000 0.999 374 V HN 0.854 nan 8.190 nan 0.000 0.424 375 H N 5.401 124.398 119.070 -0.121 0.000 2.646 375 H HA 0.530 5.082 4.556 -0.006 0.000 0.325 375 H C -0.548 174.609 175.328 -0.286 0.000 1.075 375 H CA 0.132 56.070 56.048 -0.184 0.000 1.421 375 H CB 0.756 30.444 29.762 -0.124 0.000 1.461 375 H HN 0.801 nan 8.280 nan 0.000 0.525 376 c N 4.783 122.788 118.600 -0.992 0.000 2.345 376 c HA 0.733 5.299 4.570 -0.006 0.000 0.323 376 c C -0.004 173.509 174.090 -0.961 0.000 1.276 376 c CA -0.696 55.030 56.329 -1.004 0.000 1.543 376 c CB 0.016 41.582 42.510 -1.573 0.000 2.211 376 c HN 0.946 nan 8.230 nan 0.000 0.493 377 A N 2.656 125.210 122.820 -0.444 0.000 2.258 377 A HA 0.843 5.159 4.320 -0.006 0.000 0.316 377 A C -0.223 177.315 177.584 -0.077 0.000 1.279 377 A CA -0.189 51.734 52.037 -0.189 0.000 0.876 377 A CB 0.504 19.486 19.000 -0.030 0.000 1.170 377 A HN 1.278 nan 8.150 nan 0.000 0.520 378 A N 2.340 125.175 122.820 0.024 0.000 2.374 378 A HA 0.685 5.002 4.320 -0.006 0.000 0.305 378 A C -0.529 177.120 177.584 0.109 0.000 1.053 378 A CA -0.441 51.686 52.037 0.150 0.000 0.726 378 A CB 0.994 20.227 19.000 0.388 0.000 1.229 378 A HN 0.798 nan 8.150 nan 0.000 0.431 379 E N 2.201 122.433 120.200 0.054 0.000 2.070 379 E HA 0.418 4.764 4.350 -0.006 0.000 0.261 379 E C -1.087 175.382 176.600 -0.219 0.000 0.926 379 E CA -0.392 55.975 56.400 -0.055 0.000 0.760 379 E CB 0.443 30.118 29.700 -0.042 0.000 1.133 379 E HN 0.716 nan 8.360 nan 0.000 0.420 380 c N 3.652 122.174 118.600 -0.130 0.000 2.388 380 c HA 0.435 5.001 4.570 -0.006 0.000 0.362 380 c C 0.058 174.074 174.090 -0.122 0.000 1.266 380 c CA -0.686 55.583 56.329 -0.100 0.000 2.028 380 c CB -0.328 42.259 42.510 0.129 0.000 2.440 380 c HN 0.756 nan 8.230 nan 0.000 0.547 381 H N 1.288 120.414 119.070 0.093 0.000 2.502 381 H HA 0.441 4.993 4.556 -0.006 0.000 0.338 381 H C -2.389 172.723 175.328 -0.360 0.000 1.155 381 H CA -1.518 54.526 56.048 -0.007 0.000 1.237 381 H CB 0.535 30.287 29.762 -0.017 0.000 1.534 381 H HN 0.419 nan 8.280 nan 0.000 0.523 382 P HA 0.068 nan 4.420 nan 0.000 0.275 382 P C -2.355 174.772 177.300 -0.288 0.000 1.228 382 P CA -1.163 61.657 63.100 -0.468 0.000 0.786 382 P CB 0.191 31.826 31.700 -0.109 0.000 0.927 383 P HA 0.209 nan 4.420 nan 0.000 0.279 383 P C 0.499 177.719 177.300 -0.133 0.000 1.276 383 P CA -0.599 62.392 63.100 -0.181 0.000 0.801 383 P CB 0.907 32.502 31.700 -0.175 0.000 1.127 384 K N -0.692 119.659 120.400 -0.082 0.000 2.148 384 K HA 0.007 4.324 4.320 -0.006 0.000 0.204 384 K C -0.030 176.555 176.600 -0.026 0.000 1.050 384 K CA 1.046 57.307 56.287 -0.043 0.000 0.942 384 K CB -0.192 32.293 32.500 -0.025 0.000 0.724 384 K HN 0.293 nan 8.250 nan 0.000 0.446 385 D N 0.443 120.811 120.400 -0.053 0.000 2.168 385 D HA 0.101 4.738 4.640 -0.006 0.000 0.246 385 D C 0.201 176.459 176.300 -0.069 0.000 1.050 385 D CA -0.436 53.547 54.000 -0.028 0.000 0.857 385 D CB 1.272 42.048 40.800 -0.039 0.000 1.169 385 D HN 0.181 nan 8.370 nan 0.000 0.453 386 H N 0.564 119.607 119.070 -0.047 0.000 2.520 386 H HA 0.124 4.676 4.556 -0.005 0.000 0.279 386 H C 0.178 175.472 175.328 -0.057 0.000 0.990 386 H CA 0.564 56.587 56.048 -0.042 0.000 1.288 386 H CB 1.099 30.843 29.762 -0.029 0.000 1.446 386 H HN 0.268 nan 8.280 nan 0.000 0.538 387 I N 1.542 122.133 120.570 0.035 0.000 2.406 387 I HA 0.149 4.315 4.170 -0.006 0.000 0.290 387 I C -0.013 176.045 176.117 -0.098 0.000 0.999 387 I CA -0.570 60.713 61.300 -0.028 0.000 1.124 387 I CB 2.267 40.260 38.000 -0.012 0.000 1.289 387 I HN -0.240 nan 8.210 nan 0.000 0.441 388 V N 6.627 126.440 119.914 -0.170 0.000 2.630 388 V HA 0.335 4.451 4.120 -0.006 0.000 0.305 388 V C 0.884 176.806 176.094 -0.286 0.000 1.046 388 V CA -0.439 61.667 62.300 -0.324 0.000 0.934 388 V CB 1.981 33.502 31.823 -0.504 0.000 1.003 388 V HN 0.937 nan 8.190 nan 0.000 0.451 389 N N 3.220 121.735 118.700 -0.308 0.000 2.336 389 N HA 0.141 4.878 4.740 -0.006 0.000 0.189 389 N C -0.515 174.992 175.510 -0.005 0.000 1.113 389 N CA 0.055 53.044 53.050 -0.101 0.000 0.858 389 N CB 0.088 38.582 38.487 0.012 0.000 0.970 389 N HN 0.658 nan 8.380 nan 0.000 0.471 390 Y N -2.502 117.780 120.300 -0.029 0.000 2.457 390 Y HA 0.731 5.278 4.550 -0.006 0.000 0.343 390 Y C -2.941 172.933 175.900 -0.044 0.000 0.994 390 Y CA -3.162 54.917 58.100 -0.035 0.000 1.031 390 Y CB 0.642 39.078 38.460 -0.041 0.000 1.246 390 Y HN -0.185 nan 8.280 nan 0.000 0.449 391 P HA 0.651 nan 4.420 nan 0.000 0.276 391 P C -0.988 176.338 177.300 0.043 0.000 1.252 391 P CA -0.297 62.825 63.100 0.036 0.000 0.802 391 P CB 1.627 33.347 31.700 0.034 0.000 1.035 392 A N 0.535 123.357 122.820 0.004 0.000 2.569 392 A HA 0.652 4.968 4.320 -0.006 0.000 0.290 392 A C 0.028 177.615 177.584 0.005 0.000 1.136 392 A CA -0.539 51.483 52.037 -0.026 0.000 0.710 392 A CB 0.708 19.676 19.000 -0.053 0.000 1.303 392 A HN 0.449 nan 8.150 nan 0.000 0.413 393 S N 0.000 115.706 115.700 0.009 0.000 2.498 393 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 393 S CA 0.000 58.256 58.200 0.093 0.000 1.107 393 S CB 0.000 63.273 63.200 0.122 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517