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 1nva_1_B DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGEHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADXXXGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKXXXGPKK KIVLLSAIGT PYETRASVVA NEDIRVVLA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.273 177.300 -0.046 0.000 1.155 4 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 4 P CB 0.000 31.591 31.700 -0.181 0.000 0.726 5 T N 3.180 117.717 114.554 -0.029 0.000 2.853 5 T HA 0.207 4.557 4.350 -0.000 0.000 0.298 5 T C 0.180 174.860 174.700 -0.034 0.000 0.978 5 T CA 0.155 62.243 62.100 -0.020 0.000 1.152 5 T CB 0.594 69.456 68.868 -0.010 0.000 0.914 5 T HN 0.215 nan 8.240 nan 0.000 0.539 6 K N 3.500 123.886 120.400 -0.023 0.000 2.221 6 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 6 K C -0.537 176.050 176.600 -0.022 0.000 0.944 6 K CA -0.646 55.626 56.287 -0.025 0.000 0.823 6 K CB 1.918 34.411 32.500 -0.012 0.000 1.113 6 K HN 0.494 nan 8.250 nan 0.000 0.431 7 I N 1.151 121.703 120.570 -0.030 0.000 2.465 7 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 7 I C -0.180 175.919 176.117 -0.030 0.000 1.014 7 I CA -0.714 60.571 61.300 -0.025 0.000 1.093 7 I CB 2.098 40.083 38.000 -0.025 0.000 1.267 7 I HN 0.471 nan 8.210 nan 0.000 0.431 8 S N 6.795 122.482 115.700 -0.021 0.000 2.480 8 S HA 0.612 5.082 4.470 -0.000 0.000 0.286 8 S C -0.639 173.945 174.600 -0.028 0.000 1.180 8 S CA -0.523 57.661 58.200 -0.027 0.000 1.075 8 S CB 0.779 63.968 63.200 -0.017 0.000 0.996 8 S HN 0.519 nan 8.310 nan 0.000 0.487 9 I N 5.080 125.623 120.570 -0.045 0.000 2.465 9 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 9 I C -0.943 175.138 176.117 -0.058 0.000 1.014 9 I CA -0.917 60.353 61.300 -0.051 0.000 1.093 9 I CB 1.136 39.097 38.000 -0.063 0.000 1.267 9 I HN 0.717 nan 8.210 nan 0.000 0.431 10 L N 7.833 129.021 121.223 -0.058 0.000 3.601 10 L HA -0.166 4.174 4.340 -0.000 0.000 0.469 10 L C 0.917 177.756 176.870 -0.051 0.000 1.294 10 L CA 1.436 56.240 54.840 -0.061 0.000 0.829 10 L CB -1.499 40.517 42.059 -0.070 0.000 1.628 10 L HN 1.113 nan 8.230 nan 0.000 0.868 11 G N -0.363 108.413 108.800 -0.040 0.000 2.168 11 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 11 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 11 G C 0.421 175.303 174.900 -0.031 0.000 0.977 11 G CA 0.898 45.979 45.100 -0.031 0.000 0.659 11 G HN 0.970 nan 8.290 nan 0.000 0.533 12 R N -1.406 119.071 120.500 -0.038 0.000 2.710 12 R HA 0.661 5.001 4.340 -0.000 0.000 0.270 12 R C -0.858 175.417 176.300 -0.041 0.000 1.021 12 R CA -1.202 54.876 56.100 -0.037 0.000 0.889 12 R CB 1.074 31.347 30.300 -0.044 0.000 1.243 12 R HN -0.007 nan 8.270 nan 0.000 0.464 13 E N 0.620 120.800 120.200 -0.033 0.000 2.415 13 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 13 E C -0.174 176.390 176.600 -0.061 0.000 1.038 13 E CA 0.448 56.827 56.400 -0.036 0.000 0.921 13 E CB 1.647 31.338 29.700 -0.016 0.000 0.950 13 E HN 0.772 nan 8.360 nan 0.000 0.438 14 S N 1.687 117.339 115.700 -0.081 0.000 3.897 14 S HA 0.101 4.571 4.470 -0.000 0.000 0.214 14 S C 0.215 174.717 174.600 -0.164 0.000 1.102 14 S CA -0.367 57.754 58.200 -0.130 0.000 1.116 14 S CB -0.172 62.947 63.200 -0.135 0.000 1.288 14 S HN 0.397 nan 8.310 nan 0.000 0.458 15 I N 4.305 124.801 120.570 -0.123 0.000 2.471 15 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 15 I C -0.808 175.254 176.117 -0.092 0.000 1.079 15 I CA -0.210 61.018 61.300 -0.119 0.000 1.398 15 I CB 0.988 38.939 38.000 -0.082 0.000 1.403 15 I HN 0.317 nan 8.210 nan 0.000 0.530 16 I N 6.239 126.754 120.570 -0.092 0.000 2.439 16 I HA 0.491 4.661 4.170 -0.000 0.000 0.283 16 I C 0.021 176.122 176.117 -0.028 0.000 1.023 16 I CA -0.514 60.753 61.300 -0.054 0.000 1.100 16 I CB 1.278 39.279 38.000 0.002 0.000 1.238 16 I HN 0.545 nan 8.210 nan 0.000 0.445 17 A N 4.654 127.442 122.820 -0.053 0.000 2.330 17 A HA 0.852 5.172 4.320 -0.000 0.000 0.313 17 A C -0.925 176.622 177.584 -0.063 0.000 1.124 17 A CA -0.239 51.766 52.037 -0.053 0.000 0.774 17 A CB 1.743 20.708 19.000 -0.058 0.000 1.198 17 A HN 0.709 nan 8.150 nan 0.000 0.465 18 D N 0.116 120.471 120.400 -0.076 0.000 2.808 18 D HA 0.393 5.033 4.640 -0.000 0.000 0.294 18 D C -1.358 174.902 176.300 -0.067 0.000 1.278 18 D CA -0.378 53.604 54.000 -0.029 0.000 0.756 18 D CB 0.505 41.303 40.800 -0.002 0.000 1.271 18 D HN 0.322 nan 8.370 nan 0.000 0.425 19 F N 0.729 120.659 119.950 -0.034 0.000 2.389 19 F HA 0.443 4.970 4.527 -0.000 0.000 0.337 19 F C 1.888 177.669 175.800 -0.032 0.000 1.112 19 F CA 1.115 59.086 58.000 -0.049 0.000 1.192 19 F CB 1.478 40.433 39.000 -0.075 0.000 1.185 19 F HN 0.580 nan 8.300 nan 0.000 0.552 20 G N 2.404 111.285 108.800 0.134 0.000 2.168 20 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 20 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 20 G C 1.016 175.984 174.900 0.114 0.000 0.997 20 G CA 0.582 45.749 45.100 0.111 0.000 0.708 20 G HN 0.656 nan 8.290 nan 0.000 0.520 21 L N -1.392 119.890 121.223 0.099 0.000 2.042 21 L HA -0.086 4.253 4.340 -0.000 0.000 0.210 21 L C 2.609 179.616 176.870 0.228 0.000 1.076 21 L CA 2.043 56.975 54.840 0.153 0.000 0.749 21 L CB -0.331 41.810 42.059 0.137 0.000 0.893 21 L HN 0.606 nan 8.230 nan 0.000 0.432 22 W N 1.161 122.449 121.300 -0.021 0.000 2.421 22 W HA -0.166 4.494 4.660 -0.000 0.000 0.270 22 W C 2.340 178.936 176.519 0.129 0.000 1.233 22 W CA 1.015 58.394 57.345 0.056 0.000 1.226 22 W CB 0.093 29.499 29.460 -0.090 0.000 1.121 22 W HN 0.169 nan 8.180 nan 0.000 0.579 23 R N -0.732 119.840 120.500 0.120 0.000 2.105 23 R HA 0.001 4.341 4.340 -0.000 0.000 0.214 23 R C 1.473 177.764 176.300 -0.015 0.000 1.091 23 R CA 1.037 57.153 56.100 0.027 0.000 1.007 23 R CB -0.307 30.050 30.300 0.094 0.000 0.912 23 R HN 0.145 nan 8.270 nan 0.000 0.450 24 N N -1.086 117.641 118.700 0.046 0.000 2.227 24 N HA -0.018 4.722 4.740 -0.000 0.000 0.196 24 N C 0.659 176.210 175.510 0.069 0.000 1.142 24 N CA 0.421 53.495 53.050 0.039 0.000 0.887 24 N CB 0.519 39.053 38.487 0.078 0.000 1.022 24 N HN 0.153 nan 8.380 nan 0.000 0.500 25 Y N 1.678 121.953 120.300 -0.043 0.000 2.453 25 Y HA 0.101 4.651 4.550 -0.000 0.000 0.273 25 Y C 2.251 178.085 175.900 -0.111 0.000 1.130 25 Y CA 0.384 58.458 58.100 -0.042 0.000 1.271 25 Y CB -0.354 38.117 38.460 0.017 0.000 1.253 25 Y HN -0.320 nan 8.280 nan 0.000 0.512 26 V N 1.524 121.458 119.914 0.032 0.000 2.241 26 V HA -0.514 3.606 4.120 -0.000 0.000 0.256 26 V C 2.516 178.535 176.094 -0.124 0.000 1.060 26 V CA 2.706 64.858 62.300 -0.246 0.000 1.065 26 V CB -1.936 29.829 31.823 -0.097 0.000 0.685 26 V HN 0.602 nan 8.190 nan 0.000 0.467 27 A N 0.102 122.838 122.820 -0.140 0.000 1.881 27 A HA -0.408 3.912 4.320 -0.000 0.000 0.219 27 A C 2.296 179.749 177.584 -0.218 0.000 1.215 27 A CA 3.278 55.175 52.037 -0.233 0.000 0.648 27 A CB -0.814 17.873 19.000 -0.521 0.000 0.832 27 A HN 0.694 nan 8.150 nan 0.000 0.455 28 K N -0.493 119.748 120.400 -0.266 0.000 2.000 28 K HA -0.314 4.006 4.320 -0.000 0.000 0.218 28 K C 1.808 178.266 176.600 -0.237 0.000 1.053 28 K CA 2.462 58.585 56.287 -0.272 0.000 0.946 28 K CB -0.581 31.731 32.500 -0.313 0.000 0.723 28 K HN 0.407 nan 8.250 nan 0.000 0.446 29 D N 0.144 120.352 120.400 -0.320 0.000 2.182 29 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 29 D C 2.087 178.434 176.300 0.079 0.000 0.986 29 D CA 1.082 54.983 54.000 -0.166 0.000 0.847 29 D CB 0.037 40.758 40.800 -0.131 0.000 0.942 29 D HN 0.318 nan 8.370 nan 0.000 0.467 30 L N 0.089 121.389 121.223 0.127 0.000 2.056 30 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 30 L C 2.142 179.159 176.870 0.246 0.000 1.078 30 L CA 0.428 55.440 54.840 0.287 0.000 0.749 30 L CB -0.358 41.911 42.059 0.349 0.000 0.901 30 L HN 0.211 nan 8.230 nan 0.000 0.433 31 I N -0.246 120.346 120.570 0.037 0.000 2.493 31 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 31 I C 2.616 178.765 176.117 0.052 0.000 1.160 31 I CA 1.624 62.927 61.300 0.006 0.000 1.445 31 I CB -1.144 36.755 38.000 -0.169 0.000 1.086 31 I HN 0.350 nan 8.210 nan 0.000 0.433 32 S N -0.358 115.358 115.700 0.027 0.000 2.468 32 S HA 0.026 4.496 4.470 -0.000 0.000 0.226 32 S C 1.332 175.968 174.600 0.060 0.000 1.051 32 S CA 0.215 58.430 58.200 0.024 0.000 0.943 32 S CB 0.036 63.224 63.200 -0.020 0.000 0.810 32 S HN 0.248 nan 8.310 nan 0.000 0.509 33 D N 0.151 120.607 120.400 0.092 0.000 2.392 33 D HA 0.274 4.914 4.640 -0.000 0.000 0.206 33 D C -0.077 176.298 176.300 0.124 0.000 1.046 33 D CA 0.179 54.240 54.000 0.102 0.000 0.865 33 D CB 0.453 41.321 40.800 0.114 0.000 0.969 33 D HN 0.374 nan 8.370 nan 0.000 0.509 34 C N 1.164 120.573 119.300 0.182 0.000 2.814 34 C HA 0.371 4.831 4.460 -0.000 0.000 0.242 34 C C 0.585 175.710 174.990 0.226 0.000 1.704 34 C CA -1.195 57.939 59.018 0.192 0.000 1.608 34 C CB -1.333 26.564 27.740 0.262 0.000 2.939 34 C HN 0.116 nan 8.230 nan 0.000 0.512 35 S N 1.807 117.611 115.700 0.174 0.000 2.642 35 S HA 0.265 4.735 4.470 -0.000 0.000 0.308 35 S C 0.095 174.781 174.600 0.143 0.000 1.255 35 S CA 1.212 59.519 58.200 0.178 0.000 1.057 35 S CB 0.246 63.509 63.200 0.105 0.000 0.785 35 S HN 0.852 nan 8.310 nan 0.000 0.500 36 S N 1.846 117.672 115.700 0.210 0.000 2.627 36 S HA 0.467 4.937 4.470 -0.000 0.000 0.268 36 S C 0.426 175.164 174.600 0.230 0.000 1.130 36 S CA 0.033 58.281 58.200 0.079 0.000 0.819 36 S CB 0.717 63.752 63.200 -0.275 0.000 1.100 36 S HN 1.084 nan 8.310 nan 0.000 0.465 37 T N -0.803 113.831 114.554 0.134 0.000 3.022 37 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 37 T C 0.250 175.079 174.700 0.214 0.000 1.060 37 T CA 0.324 62.532 62.100 0.180 0.000 1.013 37 T CB 0.006 68.936 68.868 0.103 0.000 0.982 37 T HN 0.538 nan 8.240 nan 0.000 0.508 38 T N 1.885 116.514 114.554 0.124 0.000 2.937 38 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 38 T C -2.003 172.695 174.700 -0.003 0.000 0.991 38 T CA -0.485 61.688 62.100 0.121 0.000 0.990 38 T CB 1.049 69.937 68.868 0.034 0.000 0.991 38 T HN 0.177 nan 8.240 nan 0.000 0.440 39 Y N 1.509 121.872 120.300 0.105 0.000 2.331 39 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 39 Y C -0.192 175.742 175.900 0.056 0.000 0.960 39 Y CA -1.149 57.009 58.100 0.096 0.000 1.130 39 Y CB 1.557 40.083 38.460 0.111 0.000 1.164 39 Y HN 0.333 nan 8.280 nan 0.000 0.458 40 V N 5.527 125.547 119.914 0.177 0.000 2.334 40 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 40 V C -0.448 175.744 176.094 0.163 0.000 1.016 40 V CA -0.840 61.569 62.300 0.182 0.000 0.832 40 V CB 1.441 33.356 31.823 0.155 0.000 0.999 40 V HN 0.572 nan 8.190 nan 0.000 0.439 41 L N 7.091 128.407 121.223 0.155 0.000 2.305 41 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 41 L C -0.592 176.327 176.870 0.081 0.000 1.085 41 L CA 0.347 55.243 54.840 0.093 0.000 0.813 41 L CB 1.628 43.718 42.059 0.051 0.000 1.157 41 L HN 0.424 nan 8.230 nan 0.000 0.436 42 V N 4.712 124.650 119.914 0.039 0.000 2.604 42 V HA 0.736 4.856 4.120 -0.000 0.000 0.305 42 V C 0.031 176.122 176.094 -0.004 0.000 1.043 42 V CA -0.386 61.926 62.300 0.020 0.000 0.888 42 V CB 1.960 33.761 31.823 -0.037 0.000 0.995 42 V HN 0.963 nan 8.190 nan 0.000 0.429 43 T N 1.975 116.538 114.554 0.015 0.000 2.775 43 T HA 0.396 4.746 4.350 -0.000 0.000 0.320 43 T C -1.931 172.768 174.700 -0.003 0.000 1.597 43 T CA -0.561 61.527 62.100 -0.019 0.000 1.022 43 T CB 1.764 70.613 68.868 -0.031 0.000 1.485 43 T HN 0.918 nan 8.240 nan 0.000 0.494 44 D N 0.187 120.577 120.400 -0.016 0.000 2.387 44 D HA 0.307 4.947 4.640 -0.000 0.000 0.251 44 D C 1.600 177.898 176.300 -0.003 0.000 1.141 44 D CA 0.231 54.225 54.000 -0.009 0.000 0.987 44 D CB 0.428 41.221 40.800 -0.011 0.000 1.116 44 D HN 0.593 nan 8.370 nan 0.000 0.491 45 T N -2.274 112.275 114.554 -0.009 0.000 3.051 45 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 45 T C 1.032 175.744 174.700 0.021 0.000 1.127 45 T CA 0.777 62.876 62.100 -0.001 0.000 1.107 45 T CB -0.408 68.450 68.868 -0.015 0.000 0.898 45 T HN 0.256 nan 8.240 nan 0.000 0.517 46 N N 1.717 120.433 118.700 0.027 0.000 2.132 46 N HA 0.120 4.860 4.740 -0.000 0.000 0.187 46 N C 1.789 177.349 175.510 0.082 0.000 1.038 46 N CA 1.346 54.423 53.050 0.045 0.000 0.846 46 N CB -0.400 38.110 38.487 0.039 0.000 1.012 46 N HN 0.613 nan 8.380 nan 0.000 0.429 47 I N -0.850 119.774 120.570 0.090 0.000 2.546 47 I HA 0.175 4.345 4.170 -0.000 0.000 0.255 47 I C 1.838 178.098 176.117 0.239 0.000 1.163 47 I CA 1.300 62.707 61.300 0.179 0.000 1.457 47 I CB -0.864 37.159 38.000 0.039 0.000 1.092 47 I HN 0.028 nan 8.210 nan 0.000 0.434 48 G N 1.117 109.997 108.800 0.133 0.000 2.414 48 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 48 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 48 G C 1.713 176.709 174.900 0.161 0.000 1.188 48 G CA 1.301 46.491 45.100 0.150 0.000 0.783 48 G HN 0.609 nan 8.290 nan 0.000 0.537 49 S N 0.496 116.256 115.700 0.100 0.000 2.440 49 S HA -0.078 4.392 4.470 -0.000 0.000 0.240 49 S C 2.222 176.855 174.600 0.054 0.000 1.014 49 S CA 1.362 59.605 58.200 0.071 0.000 0.980 49 S CB -0.323 62.902 63.200 0.042 0.000 0.775 49 S HN 0.398 nan 8.310 nan 0.000 0.499 50 I N -1.287 119.309 120.570 0.045 0.000 2.585 50 I HA 0.068 4.238 4.170 -0.000 0.000 0.254 50 I C 1.637 177.633 176.117 -0.201 0.000 1.129 50 I CA 0.913 62.126 61.300 -0.146 0.000 1.455 50 I CB -0.040 37.767 38.000 -0.323 0.000 1.111 50 I HN 0.249 nan 8.210 nan 0.000 0.433 51 Y N -0.314 120.133 120.300 0.244 0.000 2.430 51 Y HA 0.011 4.561 4.550 -0.000 0.000 0.254 51 Y C 2.695 178.935 175.900 0.567 0.000 1.088 51 Y CA 0.566 58.920 58.100 0.423 0.000 1.267 51 Y CB -0.306 38.410 38.460 0.426 0.000 1.204 51 Y HN 0.090 nan 8.280 nan 0.000 0.515 52 T N -1.857 113.006 114.554 0.515 0.000 2.777 52 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 52 T C -0.617 174.305 174.700 0.370 0.000 1.040 52 T CA 0.912 63.286 62.100 0.458 0.000 1.141 52 T CB -1.398 67.641 68.868 0.286 0.000 0.868 52 T HN 0.068 nan 8.240 nan 0.000 0.444 53 P HA -0.149 nan 4.420 nan 0.000 0.214 53 P C 2.244 179.641 177.300 0.162 0.000 1.163 53 P CA 2.043 65.249 63.100 0.177 0.000 0.889 53 P CB -0.361 31.415 31.700 0.126 0.000 0.790 54 S N -1.700 114.113 115.700 0.187 0.000 2.400 54 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 54 S C 1.927 176.551 174.600 0.039 0.000 1.025 54 S CA 0.983 59.255 58.200 0.119 0.000 0.993 54 S CB -1.652 61.649 63.200 0.167 0.000 0.808 54 S HN 0.055 nan 8.310 nan 0.000 0.478 55 F N 2.308 122.215 119.950 -0.073 0.000 2.187 55 F HA 0.155 4.682 4.527 -0.000 0.000 0.295 55 F C 2.329 178.074 175.800 -0.092 0.000 1.091 55 F CA 1.376 59.210 58.000 -0.276 0.000 1.308 55 F CB -0.280 38.487 39.000 -0.388 0.000 1.030 55 F HN 0.201 nan 8.300 nan 0.000 0.487 56 E N -0.123 120.158 120.200 0.134 0.000 2.085 56 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 56 E C 1.989 178.592 176.600 0.006 0.000 0.994 56 E CA 1.538 57.995 56.400 0.094 0.000 0.801 56 E CB -0.252 29.529 29.700 0.135 0.000 0.743 56 E HN 0.353 nan 8.360 nan 0.000 0.453 57 E N 1.058 121.244 120.200 -0.024 0.000 2.017 57 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 57 E C 1.944 178.459 176.600 -0.142 0.000 0.997 57 E CA 1.538 57.905 56.400 -0.055 0.000 0.804 57 E CB -0.425 29.255 29.700 -0.033 0.000 0.757 57 E HN 0.200 nan 8.360 nan 0.000 0.448 58 A N -0.140 122.543 122.820 -0.227 0.000 1.986 58 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 58 A C 2.260 179.606 177.584 -0.395 0.000 1.171 58 A CA 1.678 53.524 52.037 -0.318 0.000 0.640 58 A CB -1.002 17.751 19.000 -0.412 0.000 0.811 58 A HN 0.455 nan 8.150 nan 0.000 0.451 59 F N 0.241 119.803 119.950 -0.647 0.000 2.084 59 F HA -0.089 4.438 4.527 -0.000 0.000 0.296 59 F C 2.401 178.000 175.800 -0.334 0.000 1.111 59 F CA 1.734 59.375 58.000 -0.599 0.000 1.224 59 F CB -0.338 38.287 39.000 -0.625 0.000 0.991 59 F HN 0.101 nan 8.300 nan 0.000 0.471 60 R N 0.450 120.843 120.500 -0.177 0.000 2.103 60 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 60 R C 2.291 178.441 176.300 -0.249 0.000 1.142 60 R CA 2.017 58.008 56.100 -0.182 0.000 0.960 60 R CB -0.392 29.874 30.300 -0.058 0.000 0.858 60 R HN 0.303 nan 8.270 nan 0.000 0.439 61 K N -0.247 120.017 120.400 -0.227 0.000 2.063 61 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 61 K C 2.208 178.660 176.600 -0.246 0.000 1.048 61 K CA 1.068 57.235 56.287 -0.200 0.000 0.928 61 K CB -0.032 32.365 32.500 -0.171 0.000 0.713 61 K HN 0.034 nan 8.250 nan 0.000 0.442 62 R N 0.065 120.359 120.500 -0.343 0.000 2.093 62 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 62 R C 2.119 178.183 176.300 -0.392 0.000 1.101 62 R CA 1.081 56.969 56.100 -0.354 0.000 0.979 62 R CB -0.428 29.632 30.300 -0.399 0.000 0.877 62 R HN 0.190 nan 8.270 nan 0.000 0.441 63 A N 0.780 123.268 122.820 -0.554 0.000 2.014 63 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 63 A C 2.290 179.715 177.584 -0.264 0.000 1.163 63 A CA 1.395 53.138 52.037 -0.491 0.000 0.652 63 A CB -0.363 18.221 19.000 -0.694 0.000 0.808 63 A HN 0.297 nan 8.150 nan 0.000 0.449 64 A N 0.412 123.098 122.820 -0.224 0.000 1.908 64 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 64 A C 1.902 179.418 177.584 -0.113 0.000 1.181 64 A CA 1.747 53.701 52.037 -0.139 0.000 0.627 64 A CB -0.517 18.410 19.000 -0.121 0.000 0.818 64 A HN 0.666 nan 8.150 nan 0.000 0.445 65 E N -0.690 119.435 120.200 -0.125 0.000 2.047 65 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 65 E C -0.138 176.413 176.600 -0.082 0.000 0.987 65 E CA 0.393 56.736 56.400 -0.095 0.000 0.799 65 E CB -0.277 29.363 29.700 -0.100 0.000 0.752 65 E HN 0.527 nan 8.360 nan 0.000 0.449 66 I N 1.097 121.608 120.570 -0.099 0.000 2.634 66 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 66 I C 0.345 176.430 176.117 -0.055 0.000 1.124 66 I CA 0.758 62.015 61.300 -0.072 0.000 1.417 66 I CB 1.293 39.245 38.000 -0.079 0.000 1.396 66 I HN -0.140 nan 8.210 nan 0.000 0.571 67 T N 6.143 120.679 114.554 -0.030 0.000 2.971 67 T HA 0.600 4.950 4.350 -0.000 0.000 0.304 67 T C -2.282 172.418 174.700 -0.001 0.000 1.038 67 T CA -1.221 60.869 62.100 -0.016 0.000 1.007 67 T CB 0.845 69.702 68.868 -0.018 0.000 1.055 67 T HN 0.576 nan 8.240 nan 0.000 0.451 68 P HA 0.268 nan 4.420 nan 0.000 0.272 68 P C -0.651 176.656 177.300 0.011 0.000 1.243 68 P CA -0.458 62.651 63.100 0.013 0.000 0.803 68 P CB 0.284 32.000 31.700 0.026 0.000 0.974 69 S N 1.091 116.801 115.700 0.016 0.000 2.430 69 S HA 0.312 4.782 4.470 -0.000 0.000 0.289 69 S C -2.225 172.415 174.600 0.068 0.000 1.143 69 S CA -0.742 57.465 58.200 0.011 0.000 1.067 69 S CB 0.103 63.307 63.200 0.007 0.000 0.964 69 S HN 0.327 nan 8.310 nan 0.000 0.485 70 P HA 0.129 nan 4.420 nan 0.000 0.269 70 P C -0.102 177.429 177.300 0.386 0.000 1.252 70 P CA -0.365 62.880 63.100 0.242 0.000 0.780 70 P CB 0.234 32.075 31.700 0.234 0.000 0.829 71 R N 2.909 123.612 120.500 0.339 0.000 2.594 71 R HA 0.431 4.771 4.340 -0.000 0.000 0.272 71 R C -0.570 175.909 176.300 0.297 0.000 1.074 71 R CA -0.696 55.587 56.100 0.306 0.000 1.105 71 R CB 0.193 30.594 30.300 0.168 0.000 1.008 71 R HN 0.249 nan 8.270 nan 0.000 0.472 72 L N 4.091 125.389 121.223 0.124 0.000 2.318 72 L HA 0.379 4.719 4.340 -0.000 0.000 0.277 72 L C -1.295 175.588 176.870 0.022 0.000 1.008 72 L CA -0.586 54.145 54.840 -0.182 0.000 0.846 72 L CB 1.228 42.811 42.059 -0.793 0.000 1.220 72 L HN 0.644 nan 8.230 nan 0.000 0.423 73 L N 5.826 127.114 121.223 0.109 0.000 2.325 73 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 73 L C -0.388 176.701 176.870 0.366 0.000 1.054 73 L CA -0.533 54.449 54.840 0.236 0.000 0.804 73 L CB 1.580 43.731 42.059 0.153 0.000 1.200 73 L HN 0.523 nan 8.230 nan 0.000 0.436 74 I N 2.107 122.942 120.570 0.441 0.000 2.509 74 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 74 I C -1.342 174.825 176.117 0.083 0.000 1.020 74 I CA -0.747 60.711 61.300 0.263 0.000 1.088 74 I CB 2.225 40.321 38.000 0.160 0.000 1.267 74 I HN 0.429 nan 8.210 nan 0.000 0.430 75 Y N 5.201 125.344 120.300 -0.261 0.000 2.361 75 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 75 Y C -1.212 174.506 175.900 -0.302 0.000 0.965 75 Y CA -0.848 56.902 58.100 -0.584 0.000 1.091 75 Y CB 1.529 39.449 38.460 -0.900 0.000 1.182 75 Y HN 0.531 nan 8.280 nan 0.000 0.450 76 N N 4.448 122.849 118.700 -0.497 0.000 2.372 76 N HA 0.571 5.311 4.740 -0.000 0.000 0.285 76 N C -1.417 173.917 175.510 -0.293 0.000 1.008 76 N CA -0.938 51.967 53.050 -0.242 0.000 0.880 76 N CB 1.669 40.048 38.487 -0.180 0.000 1.239 76 N HN 0.497 nan 8.380 nan 0.000 0.484 77 R N 1.837 122.307 120.500 -0.050 0.000 2.854 77 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 77 R C -2.706 173.584 176.300 -0.016 0.000 0.996 77 R CA -2.260 53.841 56.100 0.002 0.000 0.961 77 R CB 1.056 31.445 30.300 0.148 0.000 1.182 77 R HN 0.355 nan 8.270 nan 0.000 0.479 78 P HA 0.069 nan 4.420 nan 0.000 0.267 78 P C -2.509 174.788 177.300 -0.005 0.000 1.200 78 P CA -0.732 62.360 63.100 -0.013 0.000 0.772 78 P CB 0.014 31.708 31.700 -0.011 0.000 0.855 79 P HA 0.213 nan 4.420 nan 0.000 0.275 79 P C 0.245 177.544 177.300 -0.003 0.000 1.266 79 P CA 0.599 63.697 63.100 -0.003 0.000 0.793 79 P CB 0.237 31.938 31.700 0.001 0.000 1.074 80 G N 0.507 109.304 108.800 -0.005 0.000 2.699 80 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 80 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 80 G C 0.396 175.291 174.900 -0.008 0.000 1.301 80 G CA 0.069 45.167 45.100 -0.004 0.000 0.816 80 G HN 0.668 nan 8.290 nan 0.000 0.595 81 E N -0.377 119.817 120.200 -0.010 0.000 2.485 81 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 81 E C 1.820 178.414 176.600 -0.011 0.000 1.098 81 E CA 0.580 56.971 56.400 -0.015 0.000 0.878 81 E CB 0.537 30.225 29.700 -0.019 0.000 0.939 81 E HN 0.810 nan 8.360 nan 0.000 0.503 82 V N 0.444 120.355 119.914 -0.006 0.000 3.041 82 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 82 V C 1.505 177.599 176.094 0.000 0.000 1.105 82 V CA 1.533 63.831 62.300 -0.003 0.000 1.125 82 V CB -0.033 31.789 31.823 -0.001 0.000 0.730 82 V HN 0.321 nan 8.190 nan 0.000 0.479 83 S N -0.670 115.030 115.700 0.000 0.000 2.528 83 S HA 0.082 4.552 4.470 -0.000 0.000 0.219 83 S C 1.276 175.875 174.600 -0.002 0.000 0.985 83 S CA 0.039 58.241 58.200 0.005 0.000 0.914 83 S CB -0.098 63.108 63.200 0.009 0.000 0.776 83 S HN 0.556 nan 8.310 nan 0.000 0.526 84 K N 3.432 123.829 120.400 -0.006 0.000 2.751 84 K HA 0.131 4.451 4.320 -0.000 0.000 0.252 84 K C -0.407 176.194 176.600 0.002 0.000 1.277 84 K CA -0.235 56.049 56.287 -0.004 0.000 1.226 84 K CB -0.292 32.197 32.500 -0.017 0.000 1.658 84 K HN 0.365 nan 8.250 nan 0.000 0.303 85 S N -0.649 115.057 115.700 0.010 0.000 2.634 85 S HA 0.380 4.850 4.470 -0.000 0.000 0.296 85 S C 0.735 175.351 174.600 0.027 0.000 1.104 85 S CA -1.067 57.142 58.200 0.014 0.000 0.920 85 S CB 1.806 65.011 63.200 0.008 0.000 1.111 85 S HN 0.407 nan 8.310 nan 0.000 0.493 86 R N 0.361 120.880 120.500 0.031 0.000 2.091 86 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 86 R C 2.419 178.728 176.300 0.015 0.000 1.136 86 R CA 1.917 58.039 56.100 0.037 0.000 0.959 86 R CB -0.418 29.901 30.300 0.031 0.000 0.856 86 R HN 0.844 nan 8.270 nan 0.000 0.437 87 Q N 0.080 119.887 119.800 0.012 0.000 2.020 87 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 87 Q C 1.666 177.670 176.000 0.007 0.000 0.982 87 Q CA 2.198 58.008 55.803 0.011 0.000 0.838 87 Q CB 0.003 28.750 28.738 0.015 0.000 0.899 87 Q HN 0.259 nan 8.270 nan 0.000 0.423 88 T N 1.230 115.786 114.554 0.004 0.000 2.684 88 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 88 T C 1.679 176.337 174.700 -0.070 0.000 1.036 88 T CA 1.726 63.821 62.100 -0.008 0.000 1.148 88 T CB -0.261 68.605 68.868 -0.003 0.000 0.863 88 T HN 0.342 nan 8.240 nan 0.000 0.436 89 K N 1.174 121.537 120.400 -0.061 0.000 2.032 89 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 89 K C 2.532 179.070 176.600 -0.105 0.000 1.048 89 K CA 1.394 57.619 56.287 -0.104 0.000 0.927 89 K CB -0.401 32.059 32.500 -0.068 0.000 0.712 89 K HN 0.277 nan 8.250 nan 0.000 0.441 90 A N 1.612 124.399 122.820 -0.054 0.000 1.908 90 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 90 A C 1.708 179.293 177.584 0.002 0.000 1.181 90 A CA 2.059 54.079 52.037 -0.027 0.000 0.627 90 A CB -0.606 18.389 19.000 -0.008 0.000 0.818 90 A HN 0.463 nan 8.150 nan 0.000 0.445 91 D N 0.110 120.514 120.400 0.007 0.000 2.077 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 91 D C 1.898 178.224 176.300 0.044 0.000 0.989 91 D CA 1.330 55.372 54.000 0.071 0.000 0.831 91 D CB -0.538 40.335 40.800 0.121 0.000 0.979 91 D HN 0.475 nan 8.370 nan 0.000 0.449 92 I N 1.367 121.796 120.570 -0.234 0.000 2.290 92 I HA -0.315 3.855 4.170 -0.000 0.000 0.253 92 I C 2.200 178.289 176.117 -0.047 0.000 1.112 92 I CA 1.400 62.408 61.300 -0.486 0.000 1.377 92 I CB -0.229 37.358 38.000 -0.688 0.000 1.060 92 I HN 0.107 nan 8.210 nan 0.000 0.428 93 E N 0.212 120.415 120.200 0.005 0.000 2.051 93 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 93 E C 1.692 178.413 176.600 0.201 0.000 0.979 93 E CA 0.990 57.466 56.400 0.127 0.000 0.803 93 E CB -0.107 29.650 29.700 0.095 0.000 0.761 93 E HN 0.441 nan 8.360 nan 0.000 0.451 94 D N 0.386 120.881 120.400 0.158 0.000 2.178 94 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 94 D C 1.446 177.871 176.300 0.207 0.000 0.980 94 D CA 0.692 54.783 54.000 0.152 0.000 0.842 94 D CB -0.321 40.553 40.800 0.124 0.000 0.948 94 D HN 0.267 nan 8.370 nan 0.000 0.472 95 W N 0.756 122.094 121.300 0.064 0.000 2.402 95 W HA -0.027 4.633 4.660 -0.000 0.000 0.286 95 W C 2.159 178.717 176.519 0.064 0.000 1.221 95 W CA 0.952 58.352 57.345 0.092 0.000 1.257 95 W CB -0.167 29.403 29.460 0.183 0.000 1.120 95 W HN -0.141 nan 8.180 nan 0.000 0.551 96 M N -0.149 119.567 119.600 0.193 0.000 2.200 96 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 96 M C 1.918 178.227 176.300 0.014 0.000 1.066 96 M CA 1.459 56.740 55.300 -0.032 0.000 1.127 96 M CB -0.451 32.069 32.600 -0.133 0.000 1.379 96 M HN -0.007 nan 8.290 nan 0.000 0.420 97 L N -1.480 119.824 121.223 0.135 0.000 2.313 97 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 97 L C 2.084 178.956 176.870 0.003 0.000 1.119 97 L CA 0.522 55.423 54.840 0.101 0.000 0.809 97 L CB -0.371 41.741 42.059 0.088 0.000 0.933 97 L HN 0.125 nan 8.230 nan 0.000 0.449 98 S N -1.374 114.303 115.700 -0.039 0.000 2.558 98 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 98 S C 0.941 175.456 174.600 -0.142 0.000 0.975 98 S CA -0.011 58.148 58.200 -0.068 0.000 0.912 98 S CB -0.014 63.169 63.200 -0.029 0.000 0.776 98 S HN 0.265 nan 8.310 nan 0.000 0.526 99 Q N 1.867 121.529 119.800 -0.230 0.000 2.584 99 Q HA 0.196 4.536 4.340 -0.000 0.000 0.218 99 Q C 0.004 175.927 176.000 -0.128 0.000 1.079 99 Q CA 0.307 55.957 55.803 -0.254 0.000 1.008 99 Q CB 0.171 28.694 28.738 -0.360 0.000 1.267 99 Q HN 0.352 nan 8.270 nan 0.000 0.586 100 N N 1.221 119.860 118.700 -0.102 0.000 2.531 100 N HA 0.321 5.061 4.740 -0.000 0.000 0.268 100 N C -2.285 173.205 175.510 -0.032 0.000 1.023 100 N CA -1.090 51.929 53.050 -0.053 0.000 0.896 100 N CB 1.095 39.559 38.487 -0.039 0.000 1.233 100 N HN 0.328 nan 8.380 nan 0.000 0.512 101 P HA 0.429 nan 4.420 nan 0.000 0.278 101 P C -2.889 174.393 177.300 -0.031 0.000 1.266 101 P CA -1.263 61.825 63.100 -0.020 0.000 0.807 101 P CB 0.226 31.924 31.700 -0.005 0.000 1.094 102 P HA -0.027 nan 4.420 nan 0.000 0.265 102 P C -0.215 177.100 177.300 0.025 0.000 1.187 102 P CA 0.099 63.194 63.100 -0.008 0.000 0.766 102 P CB 0.068 31.775 31.700 0.011 0.000 0.820 103 C N 3.590 122.915 119.300 0.041 0.000 2.633 103 C HA 0.408 4.868 4.460 -0.000 0.000 0.415 103 C C 1.505 176.629 174.990 0.222 0.000 1.393 103 C CA 0.191 59.246 59.018 0.062 0.000 1.700 103 C CB -0.778 26.918 27.740 -0.074 0.000 2.541 103 C HN 0.684 nan 8.230 nan 0.000 0.603 104 G N 2.330 111.219 108.800 0.148 0.000 2.671 104 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 104 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 104 G C 0.607 175.611 174.900 0.174 0.000 1.368 104 G CA -0.715 44.477 45.100 0.152 0.000 1.044 104 G HN 0.733 nan 8.290 nan 0.000 0.543 105 R N -0.059 120.506 120.500 0.109 0.000 2.285 105 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 105 R C 1.524 177.878 176.300 0.091 0.000 1.068 105 R CA 1.283 57.447 56.100 0.107 0.000 1.004 105 R CB 0.084 30.422 30.300 0.063 0.000 0.873 105 R HN 0.680 nan 8.270 nan 0.000 0.467 106 D N -0.192 120.245 120.400 0.061 0.000 2.348 106 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 106 D C 0.078 176.369 176.300 -0.015 0.000 0.998 106 D CA 0.195 54.213 54.000 0.029 0.000 0.873 106 D CB -0.185 40.628 40.800 0.021 0.000 0.925 106 D HN -0.184 nan 8.370 nan 0.000 0.524 107 T N 0.814 115.368 114.554 0.000 0.000 2.923 107 T HA 0.150 4.500 4.350 -0.000 0.000 0.304 107 T C 0.115 174.770 174.700 -0.075 0.000 1.044 107 T CA -0.013 62.050 62.100 -0.062 0.000 1.141 107 T CB 1.554 70.395 68.868 -0.044 0.000 1.023 107 T HN -0.084 nan 8.240 nan 0.000 0.533 108 V N 4.707 124.506 119.914 -0.192 0.000 2.378 108 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 108 V C 0.117 176.230 176.094 0.031 0.000 1.016 108 V CA -0.785 61.456 62.300 -0.099 0.000 0.840 108 V CB 1.674 33.335 31.823 -0.270 0.000 0.994 108 V HN 0.701 nan 8.190 nan 0.000 0.431 109 V N 6.040 126.038 119.914 0.141 0.000 2.465 109 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 109 V C -0.003 176.238 176.094 0.245 0.000 1.045 109 V CA -0.502 61.895 62.300 0.163 0.000 0.938 109 V CB 1.666 33.562 31.823 0.121 0.000 0.986 109 V HN 0.576 nan 8.190 nan 0.000 0.467 110 I N 4.069 124.763 120.570 0.207 0.000 2.328 110 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 110 I C 0.587 176.783 176.117 0.132 0.000 1.012 110 I CA -0.459 60.964 61.300 0.206 0.000 1.195 110 I CB 1.096 39.207 38.000 0.185 0.000 1.350 110 I HN 0.675 nan 8.210 nan 0.000 0.464 111 A N 7.513 130.423 122.820 0.150 0.000 2.650 111 A HA 0.411 4.731 4.320 -0.000 0.000 0.320 111 A C -0.226 177.320 177.584 -0.065 0.000 1.466 111 A CA -0.375 51.705 52.037 0.072 0.000 1.099 111 A CB -0.223 18.877 19.000 0.167 0.000 1.136 111 A HN 0.607 nan 8.150 nan 0.000 0.532 112 L N 3.565 124.699 121.223 -0.147 0.000 2.288 112 L HA 0.705 5.045 4.340 -0.000 0.000 0.283 112 L C 0.421 177.087 176.870 -0.340 0.000 1.072 112 L CA 1.109 55.737 54.840 -0.354 0.000 0.862 112 L CB 0.074 41.879 42.059 -0.424 0.000 1.245 112 L HN 0.834 nan 8.230 nan 0.000 0.432 113 G N 2.193 110.760 108.800 -0.389 0.000 2.399 113 G HA2 0.423 4.383 3.960 -0.000 0.000 0.256 113 G HA3 0.423 4.383 3.960 -0.000 0.000 0.256 113 G C -0.539 174.196 174.900 -0.274 0.000 1.236 113 G CA -0.201 44.712 45.100 -0.312 0.000 0.914 113 G HN 0.777 nan 8.290 nan 0.000 0.482 114 G N -1.166 107.528 108.800 -0.177 0.000 2.782 114 G HA2 0.540 4.500 3.960 -0.000 0.000 0.201 114 G HA3 0.540 4.500 3.960 -0.000 0.000 0.201 114 G C 1.410 176.254 174.900 -0.094 0.000 1.374 114 G CA 0.689 45.706 45.100 -0.138 0.000 1.039 114 G HN 1.635 nan 8.290 nan 0.000 0.576 115 G N -1.001 107.757 108.800 -0.069 0.000 2.422 115 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 115 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 115 G C 1.646 176.519 174.900 -0.046 0.000 1.146 115 G CA 1.495 46.564 45.100 -0.052 0.000 0.769 115 G HN 0.382 nan 8.290 nan 0.000 0.547 116 V N 1.466 121.352 119.914 -0.046 0.000 2.237 116 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 116 V C 2.750 178.823 176.094 -0.036 0.000 1.046 116 V CA 1.221 63.498 62.300 -0.038 0.000 1.007 116 V CB -0.389 31.414 31.823 -0.033 0.000 0.638 116 V HN 0.241 nan 8.190 nan 0.000 0.445 117 I N 1.014 121.556 120.570 -0.047 0.000 2.264 117 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 117 I C 2.530 178.629 176.117 -0.030 0.000 1.111 117 I CA 1.961 63.233 61.300 -0.047 0.000 1.382 117 I CB -1.837 36.119 38.000 -0.073 0.000 1.060 117 I HN 0.409 nan 8.210 nan 0.000 0.418 118 G N 0.740 109.524 108.800 -0.026 0.000 2.453 118 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 118 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 118 G C 1.320 176.243 174.900 0.037 0.000 1.201 118 G CA 0.762 45.872 45.100 0.018 0.000 0.784 118 G HN 0.316 nan 8.290 nan 0.000 0.545 119 D N 0.239 120.646 120.400 0.011 0.000 2.104 119 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 119 D C 2.440 178.759 176.300 0.030 0.000 0.994 119 D CA 0.933 54.939 54.000 0.010 0.000 0.830 119 D CB -0.369 40.416 40.800 -0.024 0.000 0.959 119 D HN 0.254 nan 8.370 nan 0.000 0.452 120 L N 0.986 122.218 121.223 0.015 0.000 1.976 120 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 120 L C 2.254 179.113 176.870 -0.017 0.000 1.071 120 L CA 1.937 56.791 54.840 0.023 0.000 0.746 120 L CB -1.050 40.999 42.059 -0.017 0.000 0.890 120 L HN -0.071 nan 8.230 nan 0.000 0.432 121 T N -0.346 114.176 114.554 -0.054 0.000 2.746 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 121 T C 1.708 176.273 174.700 -0.224 0.000 1.039 121 T CA 1.255 63.293 62.100 -0.104 0.000 1.142 121 T CB -1.043 67.805 68.868 -0.033 0.000 0.866 121 T HN 0.618 nan 8.240 nan 0.000 0.444 122 G N 0.614 109.282 108.800 -0.221 0.000 2.422 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 122 G C 1.334 176.069 174.900 -0.276 0.000 1.146 122 G CA 0.407 45.185 45.100 -0.537 0.000 0.769 122 G HN 0.456 nan 8.290 nan 0.000 0.547 123 F N 1.247 121.050 119.950 -0.245 0.000 2.234 123 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 123 F C 2.586 178.243 175.800 -0.238 0.000 1.089 123 F CA 0.356 58.232 58.000 -0.206 0.000 1.343 123 F CB -0.401 38.518 39.000 -0.135 0.000 1.040 123 F HN 0.003 nan 8.300 nan 0.000 0.498 124 V N 0.640 120.362 119.914 -0.320 0.000 2.332 124 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 124 V C 2.785 178.677 176.094 -0.337 0.000 1.055 124 V CA 1.899 63.973 62.300 -0.376 0.000 1.038 124 V CB -1.586 30.082 31.823 -0.257 0.000 0.651 124 V HN 0.431 nan 8.190 nan 0.000 0.450 125 A N 0.669 123.293 122.820 -0.328 0.000 1.902 125 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 125 A C 2.559 179.866 177.584 -0.461 0.000 1.181 125 A CA 2.248 54.132 52.037 -0.255 0.000 0.623 125 A CB -0.854 18.014 19.000 -0.221 0.000 0.818 125 A HN 0.698 nan 8.150 nan 0.000 0.443 126 S N -0.216 114.996 115.700 -0.814 0.000 2.400 126 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 126 S C 1.726 175.751 174.600 -0.959 0.000 1.025 126 S CA 2.133 59.430 58.200 -1.504 0.000 0.993 126 S CB -1.102 61.607 63.200 -0.818 0.000 0.808 126 S HN 0.860 nan 8.310 nan 0.000 0.478 127 T N -3.712 110.479 114.554 -0.604 0.000 3.023 127 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 127 T C 0.308 174.836 174.700 -0.286 0.000 1.038 127 T CA -0.557 61.281 62.100 -0.437 0.000 0.962 127 T CB -0.656 67.936 68.868 -0.459 0.000 1.018 127 T HN 0.337 nan 8.240 nan 0.000 0.521 128 Y N 3.640 123.741 120.300 -0.332 0.000 2.754 128 Y HA 0.302 4.852 4.550 -0.000 0.000 0.349 128 Y C 0.895 176.702 175.900 -0.155 0.000 1.179 128 Y CA -0.522 57.452 58.100 -0.210 0.000 1.538 128 Y CB -0.688 37.675 38.460 -0.161 0.000 1.200 128 Y HN 0.257 nan 8.280 nan 0.000 0.522 129 M N 5.691 124.995 119.600 -0.493 0.000 2.360 129 M HA -0.425 4.055 4.480 -0.000 0.000 0.202 129 M C 0.557 176.749 176.300 -0.179 0.000 0.390 129 M CA 1.153 56.251 55.300 -0.337 0.000 0.470 129 M CB -1.099 31.309 32.600 -0.322 0.000 1.637 129 M HN 0.865 nan 8.290 nan 0.000 0.885 130 R N -2.575 117.806 120.500 -0.199 0.000 3.878 130 R HA -0.092 4.248 4.340 -0.000 0.000 0.330 130 R C 0.418 176.590 176.300 -0.214 0.000 1.186 130 R CA 0.815 56.806 56.100 -0.182 0.000 0.885 130 R CB -2.417 27.818 30.300 -0.107 0.000 1.377 130 R HN 1.343 nan 8.270 nan 0.000 0.523 131 G N -1.060 107.599 108.800 -0.235 0.000 3.014 131 G HA2 0.208 4.168 3.960 -0.000 0.000 0.683 131 G HA3 0.208 4.168 3.960 -0.000 0.000 0.683 131 G C -0.555 174.438 174.900 0.155 0.000 1.271 131 G CA -0.526 44.427 45.100 -0.245 0.000 0.843 131 G HN 0.852 nan 8.290 nan 0.000 0.612 132 V N -0.408 119.679 119.914 0.288 0.000 3.114 132 V HA 0.904 5.024 4.120 -0.000 0.000 0.308 132 V C 0.452 176.836 176.094 0.483 0.000 1.168 132 V CA -1.639 60.858 62.300 0.328 0.000 1.015 132 V CB 1.770 33.725 31.823 0.220 0.000 1.050 132 V HN 1.085 nan 8.190 nan 0.000 0.433 133 R N 1.571 122.265 120.500 0.323 0.000 2.784 133 R HA 0.537 4.877 4.340 -0.000 0.000 0.266 133 R C -0.838 175.684 176.300 0.370 0.000 1.044 133 R CA 0.183 56.455 56.100 0.286 0.000 1.151 133 R CB 0.340 30.717 30.300 0.130 0.000 1.037 133 R HN 1.023 nan 8.270 nan 0.000 0.478 134 Y N -1.922 118.450 120.300 0.119 0.000 2.641 134 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 134 Y C -1.499 174.453 175.900 0.088 0.000 1.174 134 Y CA -1.472 56.700 58.100 0.120 0.000 1.057 134 Y CB 0.761 39.316 38.460 0.159 0.000 1.322 134 Y HN 0.363 nan 8.280 nan 0.000 0.457 135 V N 0.351 120.232 119.914 -0.055 0.000 2.864 135 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 135 V C -0.991 175.039 176.094 -0.108 0.000 1.073 135 V CA -0.909 61.286 62.300 -0.175 0.000 0.956 135 V CB 2.008 33.899 31.823 0.113 0.000 1.023 135 V HN 0.874 nan 8.190 nan 0.000 0.435 136 Q N 1.555 121.255 119.800 -0.168 0.000 2.271 136 Q HA 0.616 4.956 4.340 -0.000 0.000 0.258 136 Q C -0.974 175.034 176.000 0.013 0.000 0.936 136 Q CA -0.380 55.386 55.803 -0.062 0.000 0.909 136 Q CB 2.070 30.743 28.738 -0.108 0.000 1.253 136 Q HN 0.807 nan 8.270 nan 0.000 0.440 137 V N 4.717 124.616 119.914 -0.025 0.000 2.384 137 V HA 0.195 4.315 4.120 -0.000 0.000 0.257 137 V C -2.216 173.674 176.094 -0.340 0.000 0.969 137 V CA -1.417 60.830 62.300 -0.088 0.000 0.910 137 V CB 0.981 32.705 31.823 -0.166 0.000 1.150 137 V HN 0.569 nan 8.190 nan 0.000 0.481 138 P HA 0.058 nan 4.420 nan 0.000 0.261 138 P C 0.899 177.900 177.300 -0.498 0.000 1.203 138 P CA 0.528 63.449 63.100 -0.299 0.000 0.767 138 P CB 1.128 32.730 31.700 -0.164 0.000 0.785 139 T N -0.770 113.412 114.554 -0.620 0.000 3.022 139 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 139 T C 0.837 175.364 174.700 -0.288 0.000 1.060 139 T CA 0.230 61.875 62.100 -0.758 0.000 1.013 139 T CB -0.428 67.871 68.868 -0.948 0.000 0.982 139 T HN 0.486 nan 8.240 nan 0.000 0.508 140 T N 0.079 114.509 114.554 -0.207 0.000 2.943 140 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 140 T C 0.978 175.605 174.700 -0.121 0.000 1.015 140 T CA -0.928 61.106 62.100 -0.109 0.000 1.042 140 T CB 1.695 70.513 68.868 -0.085 0.000 1.055 140 T HN -0.028 nan 8.240 nan 0.000 0.500 141 L N 1.797 122.938 121.223 -0.137 0.000 2.017 141 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 141 L C 2.130 178.899 176.870 -0.169 0.000 1.073 141 L CA 1.603 56.312 54.840 -0.220 0.000 0.745 141 L CB -1.462 40.336 42.059 -0.435 0.000 0.894 141 L HN 0.765 nan 8.230 nan 0.000 0.432 142 L N 0.028 121.175 121.223 -0.126 0.000 2.127 142 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 142 L C 2.368 179.202 176.870 -0.059 0.000 1.089 142 L CA 2.040 56.838 54.840 -0.069 0.000 0.757 142 L CB -0.967 41.080 42.059 -0.020 0.000 0.899 142 L HN 0.343 nan 8.230 nan 0.000 0.434 143 A N -1.328 121.443 122.820 -0.080 0.000 1.975 143 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 143 A C 2.186 179.719 177.584 -0.086 0.000 1.170 143 A CA 1.327 53.316 52.037 -0.080 0.000 0.656 143 A CB -0.379 18.557 19.000 -0.107 0.000 0.821 143 A HN 0.484 nan 8.150 nan 0.000 0.449 144 M N -0.141 119.397 119.600 -0.103 0.000 2.132 144 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 144 M C 1.972 178.226 176.300 -0.078 0.000 1.065 144 M CA 1.838 57.080 55.300 -0.096 0.000 1.122 144 M CB -0.283 32.250 32.600 -0.111 0.000 1.365 144 M HN 0.411 nan 8.290 nan 0.000 0.411 145 V N -3.785 116.083 119.914 -0.077 0.000 3.590 145 V HA 0.081 4.201 4.120 -0.000 0.000 0.265 145 V C 0.819 176.900 176.094 -0.022 0.000 1.239 145 V CA 1.303 63.572 62.300 -0.052 0.000 1.117 145 V CB 0.047 31.830 31.823 -0.066 0.000 0.818 145 V HN 0.282 nan 8.190 nan 0.000 0.451 146 D N 0.571 120.958 120.400 -0.022 0.000 3.093 146 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 146 D C 2.176 178.471 176.300 -0.008 0.000 1.512 146 D CA 1.457 55.457 54.000 0.000 0.000 1.420 146 D CB 0.441 41.257 40.800 0.027 0.000 1.166 146 D HN 0.340 nan 8.370 nan 0.000 0.285 147 S N 0.153 115.846 115.700 -0.012 0.000 2.387 147 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 147 S C 2.034 176.627 174.600 -0.012 0.000 1.035 147 S CA 2.549 60.740 58.200 -0.016 0.000 1.014 147 S CB -0.844 62.340 63.200 -0.027 0.000 0.836 147 S HN 0.298 nan 8.310 nan 0.000 0.466 148 S N 0.871 116.555 115.700 -0.026 0.000 2.489 148 S HA 0.255 4.725 4.470 -0.000 0.000 0.228 148 S C 0.724 175.307 174.600 -0.030 0.000 0.995 148 S CA -0.215 57.971 58.200 -0.024 0.000 0.934 148 S CB -0.547 62.621 63.200 -0.053 0.000 0.771 148 S HN 0.478 nan 8.310 nan 0.000 0.522 149 I N 2.287 122.838 120.570 -0.031 0.000 2.325 149 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 149 I C 1.418 177.521 176.117 -0.023 0.000 1.019 149 I CA 0.590 61.869 61.300 -0.036 0.000 1.302 149 I CB 0.049 38.031 38.000 -0.031 0.000 1.401 149 I HN 0.480 nan 8.210 nan 0.000 0.485 150 G N 4.344 113.128 108.800 -0.025 0.000 2.797 150 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.195 150 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.195 150 G C 0.872 175.777 174.900 0.009 0.000 1.026 150 G CA 0.017 45.108 45.100 -0.015 0.000 0.759 150 G HN 1.300 nan 8.290 nan 0.000 0.475 151 G N 0.055 108.882 108.800 0.045 0.000 2.176 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 151 G C 0.213 175.190 174.900 0.128 0.000 0.979 151 G CA 1.010 46.176 45.100 0.110 0.000 0.641 151 G HN 0.881 nan 8.290 nan 0.000 0.530 152 K N 1.768 122.211 120.400 0.072 0.000 2.349 152 K HA 0.480 4.800 4.320 -0.000 0.000 0.288 152 K C 0.514 177.139 176.600 0.041 0.000 1.058 152 K CA 0.702 57.013 56.287 0.040 0.000 0.953 152 K CB 0.861 33.362 32.500 0.002 0.000 0.997 152 K HN 0.439 nan 8.250 nan 0.000 0.477 153 T N -0.691 113.875 114.554 0.020 0.000 2.906 153 T HA 0.857 5.207 4.350 -0.000 0.000 0.295 153 T C -0.799 173.797 174.700 -0.174 0.000 1.075 153 T CA -0.794 61.304 62.100 -0.004 0.000 1.005 153 T CB 2.116 71.040 68.868 0.093 0.000 1.136 153 T HN 0.662 nan 8.240 nan 0.000 0.498 154 A N 1.149 123.847 122.820 -0.204 0.000 2.441 154 A HA 0.630 4.950 4.320 -0.000 0.000 0.295 154 A C -1.359 176.110 177.584 -0.192 0.000 0.992 154 A CA -0.693 51.083 52.037 -0.435 0.000 0.603 154 A CB 0.008 18.783 19.000 -0.375 0.000 1.385 154 A HN 1.743 nan 8.150 nan 0.000 0.470 155 I N -1.976 118.479 120.570 -0.191 0.000 3.170 155 I HA 0.846 5.016 4.170 -0.000 0.000 0.312 155 I C -1.109 174.963 176.117 -0.074 0.000 1.085 155 I CA -0.954 60.319 61.300 -0.046 0.000 0.999 155 I CB 1.920 39.959 38.000 0.065 0.000 1.233 155 I HN 0.451 nan 8.210 nan 0.000 0.467 156 D N 0.845 121.220 120.400 -0.042 0.000 2.326 156 D HA 0.505 5.145 4.640 -0.000 0.000 0.248 156 D C -0.645 175.637 176.300 -0.029 0.000 1.001 156 D CA -0.104 53.868 54.000 -0.046 0.000 0.961 156 D CB 2.235 43.011 40.800 -0.041 0.000 1.183 156 D HN 0.714 nan 8.370 nan 0.000 0.502 157 T N -1.311 113.224 114.554 -0.032 0.000 2.906 157 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 157 T C -2.132 172.556 174.700 -0.020 0.000 1.075 157 T CA -2.064 60.024 62.100 -0.021 0.000 1.005 157 T CB 1.740 70.594 68.868 -0.023 0.000 1.136 157 T HN 0.011 nan 8.240 nan 0.000 0.498 158 P HA 0.055 nan 4.420 nan 0.000 0.236 158 P C 0.688 177.981 177.300 -0.012 0.000 1.172 158 P CA 0.531 63.624 63.100 -0.011 0.000 0.759 158 P CB 0.017 31.713 31.700 -0.006 0.000 0.843 159 L N -1.598 119.615 121.223 -0.017 0.000 2.728 159 L HA 0.522 4.862 4.340 -0.000 0.000 0.238 159 L C 1.163 178.017 176.870 -0.027 0.000 1.143 159 L CA 0.278 55.107 54.840 -0.018 0.000 0.937 159 L CB 0.111 42.160 42.059 -0.016 0.000 1.225 159 L HN 0.036 nan 8.230 nan 0.000 0.507 160 G N -0.924 107.856 108.800 -0.034 0.000 2.353 160 G HA2 0.089 4.049 3.960 -0.000 0.000 0.308 160 G HA3 0.089 4.049 3.960 -0.000 0.000 0.308 160 G C -1.364 173.501 174.900 -0.058 0.000 1.418 160 G CA -1.075 43.996 45.100 -0.048 0.000 0.966 160 G HN -0.138 nan 8.290 nan 0.000 0.638 161 K N 0.956 121.312 120.400 -0.073 0.000 2.143 161 K HA 0.405 4.725 4.320 -0.000 0.000 0.272 161 K C 0.324 176.865 176.600 -0.099 0.000 1.001 161 K CA -0.605 55.632 56.287 -0.084 0.000 0.915 161 K CB 0.625 33.069 32.500 -0.094 0.000 1.047 161 K HN 0.566 nan 8.250 nan 0.000 0.458 162 N N 1.967 120.603 118.700 -0.107 0.000 2.727 162 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 162 N C 0.357 175.785 175.510 -0.138 0.000 1.048 162 N CA 0.493 53.463 53.050 -0.133 0.000 0.714 162 N CB -1.012 37.401 38.487 -0.125 0.000 0.959 162 N HN 0.583 nan 8.380 nan 0.000 0.544 163 L N -0.687 120.462 121.223 -0.123 0.000 2.270 163 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 163 L C 0.938 177.728 176.870 -0.133 0.000 1.104 163 L CA 0.974 55.749 54.840 -0.108 0.000 0.804 163 L CB 0.123 42.136 42.059 -0.076 0.000 0.937 163 L HN 0.178 nan 8.230 nan 0.000 0.450 164 I N -0.343 120.116 120.570 -0.185 0.000 2.447 164 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 164 I C 0.110 175.862 176.117 -0.609 0.000 1.023 164 I CA -0.357 60.795 61.300 -0.246 0.000 1.083 164 I CB 1.802 39.741 38.000 -0.103 0.000 1.245 164 I HN -0.013 nan 8.210 nan 0.000 0.434 165 G N 4.170 112.507 108.800 -0.772 0.000 2.500 165 G HA2 0.840 4.800 3.960 -0.000 0.000 0.299 165 G HA3 0.840 4.800 3.960 -0.000 0.000 0.299 165 G C -2.107 172.392 174.900 -0.667 0.000 1.242 165 G CA 0.048 44.305 45.100 -1.404 0.000 0.859 165 G HN 0.826 nan 8.290 nan 0.000 0.481 166 A N -1.217 121.401 122.820 -0.337 0.000 2.599 166 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 166 A C -1.587 176.048 177.584 0.086 0.000 1.101 166 A CA -0.568 51.474 52.037 0.009 0.000 0.674 166 A CB 0.966 20.086 19.000 0.200 0.000 1.277 166 A HN 0.906 nan 8.150 nan 0.000 0.419 167 I N 1.414 122.075 120.570 0.152 0.000 2.337 167 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 167 I C -1.085 175.246 176.117 0.358 0.000 1.041 167 I CA 0.121 61.532 61.300 0.185 0.000 1.199 167 I CB 0.576 38.642 38.000 0.110 0.000 1.370 167 I HN 0.654 nan 8.210 nan 0.000 0.470 168 W N 7.415 128.772 121.300 0.096 0.000 2.521 168 W HA 0.315 4.975 4.660 -0.000 0.000 0.310 168 W C -0.556 176.112 176.519 0.249 0.000 1.000 168 W CA -0.794 56.639 57.345 0.147 0.000 1.353 168 W CB 1.771 31.300 29.460 0.115 0.000 1.276 168 W HN 0.414 nan 8.180 nan 0.000 0.417 169 Q N 5.776 125.529 119.800 -0.078 0.000 2.300 169 Q HA 0.102 4.442 4.340 -0.000 0.000 0.280 169 Q C -1.874 173.993 176.000 -0.221 0.000 1.033 169 Q CA -1.319 54.413 55.803 -0.118 0.000 0.903 169 Q CB 0.499 29.127 28.738 -0.184 0.000 1.195 169 Q HN 0.257 nan 8.270 nan 0.000 0.386 170 P HA 0.088 nan 4.420 nan 0.000 0.275 170 P C 0.067 177.099 177.300 -0.447 0.000 1.228 170 P CA -0.144 62.487 63.100 -0.782 0.000 0.786 170 P CB 0.893 32.092 31.700 -0.836 0.000 0.927 171 T N 0.910 115.234 114.554 -0.384 0.000 2.904 171 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 171 T C 0.769 175.337 174.700 -0.219 0.000 1.059 171 T CA 1.332 63.297 62.100 -0.224 0.000 1.137 171 T CB -0.056 68.741 68.868 -0.118 0.000 0.879 171 T HN 0.387 nan 8.240 nan 0.000 0.467 172 K N 0.264 120.488 120.400 -0.293 0.000 2.508 172 K HA 0.561 4.881 4.320 -0.000 0.000 0.260 172 K C -1.372 174.960 176.600 -0.447 0.000 0.949 172 K CA -0.574 55.477 56.287 -0.394 0.000 0.834 172 K CB 2.614 34.792 32.500 -0.537 0.000 1.365 172 K HN 0.022 nan 8.250 nan 0.000 0.437 173 I N 2.840 123.136 120.570 -0.456 0.000 2.521 173 I HA 0.204 4.374 4.170 -0.000 0.000 0.277 173 I C -1.167 174.795 176.117 -0.258 0.000 1.054 173 I CA -0.758 60.364 61.300 -0.298 0.000 1.117 173 I CB 0.774 38.662 38.000 -0.187 0.000 1.217 173 I HN 0.400 nan 8.210 nan 0.000 0.469 174 Y N 6.286 126.605 120.300 0.031 0.000 2.452 174 Y HA 0.359 4.909 4.550 -0.000 0.000 0.348 174 Y C 0.551 176.478 175.900 0.045 0.000 0.985 174 Y CA -0.443 57.702 58.100 0.075 0.000 1.214 174 Y CB 0.508 39.087 38.460 0.197 0.000 1.136 174 Y HN 0.369 nan 8.280 nan 0.000 0.523 175 I N 4.021 124.671 120.570 0.133 0.000 2.313 175 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 175 I C -0.294 175.845 176.117 0.036 0.000 1.091 175 I CA -0.393 60.938 61.300 0.052 0.000 1.216 175 I CB 0.485 38.467 38.000 -0.030 0.000 1.434 175 I HN 0.502 nan 8.210 nan 0.000 0.487 176 D N 6.407 126.879 120.400 0.120 0.000 2.428 176 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 176 D C 0.828 177.042 176.300 -0.143 0.000 1.123 176 D CA -0.436 53.550 54.000 -0.023 0.000 0.869 176 D CB 1.300 42.063 40.800 -0.062 0.000 1.032 176 D HN 0.292 nan 8.370 nan 0.000 0.506 177 L N 3.162 124.126 121.223 -0.431 0.000 2.447 177 L HA -0.094 4.246 4.340 -0.000 0.000 0.225 177 L C 2.059 178.694 176.870 -0.393 0.000 1.148 177 L CA 1.084 55.566 54.840 -0.597 0.000 0.808 177 L CB -0.375 40.924 42.059 -1.266 0.000 0.928 177 L HN 0.492 nan 8.230 nan 0.000 0.448 178 E N -1.159 118.877 120.200 -0.274 0.000 2.347 178 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 178 E C 1.875 178.504 176.600 0.049 0.000 1.008 178 E CA 0.575 56.969 56.400 -0.009 0.000 0.852 178 E CB -0.072 29.620 29.700 -0.012 0.000 0.783 178 E HN 0.432 nan 8.360 nan 0.000 0.505 179 F N 0.531 120.483 119.950 0.002 0.000 2.365 179 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 179 F C 1.839 177.707 175.800 0.112 0.000 1.090 179 F CA 0.764 58.737 58.000 -0.045 0.000 1.408 179 F CB -0.130 38.714 39.000 -0.261 0.000 1.060 179 F HN 0.004 nan 8.300 nan 0.000 0.534 180 L N -0.432 120.976 121.223 0.308 0.000 2.610 180 L HA -0.080 4.260 4.340 -0.000 0.000 0.232 180 L C 1.723 178.911 176.870 0.531 0.000 1.149 180 L CA 0.672 55.745 54.840 0.388 0.000 0.872 180 L CB -0.579 41.665 42.059 0.308 0.000 0.992 180 L HN 0.222 nan 8.230 nan 0.000 0.447 181 E N -0.144 120.335 120.200 0.465 0.000 2.230 181 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 181 E C 1.912 178.674 176.600 0.270 0.000 0.987 181 E CA 1.585 58.217 56.400 0.386 0.000 0.841 181 E CB 0.160 30.067 29.700 0.344 0.000 0.783 181 E HN 0.507 nan 8.360 nan 0.000 0.481 182 T N -1.181 113.561 114.554 0.314 0.000 3.001 182 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 182 T C 0.631 175.473 174.700 0.236 0.000 1.040 182 T CA -0.483 61.767 62.100 0.251 0.000 0.985 182 T CB -0.015 69.023 68.868 0.282 0.000 1.011 182 T HN -0.070 nan 8.240 nan 0.000 0.509 183 L N 3.817 125.204 121.223 0.272 0.000 2.513 183 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 183 L C -2.512 174.479 176.870 0.202 0.000 1.187 183 L CA -1.717 53.260 54.840 0.229 0.000 0.895 183 L CB -0.050 42.163 42.059 0.257 0.000 1.147 183 L HN -0.047 nan 8.230 nan 0.000 0.483 184 P HA -0.030 nan 4.420 nan 0.000 0.264 184 P C 0.980 178.371 177.300 0.152 0.000 1.183 184 P CA -0.205 62.968 63.100 0.123 0.000 0.763 184 P CB 0.571 32.327 31.700 0.094 0.000 0.807 185 V N 3.851 123.836 119.914 0.117 0.000 2.250 185 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 185 V C 2.484 178.678 176.094 0.166 0.000 1.060 185 V CA 2.176 64.549 62.300 0.122 0.000 1.030 185 V CB -0.884 30.974 31.823 0.058 0.000 0.643 185 V HN 0.664 nan 8.190 nan 0.000 0.445 186 R N -0.382 120.190 120.500 0.119 0.000 2.096 186 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 186 R C 2.375 178.751 176.300 0.127 0.000 1.139 186 R CA 1.871 58.036 56.100 0.109 0.000 0.952 186 R CB -0.218 30.126 30.300 0.073 0.000 0.854 186 R HN 0.527 nan 8.270 nan 0.000 0.436 187 E N -0.034 120.242 120.200 0.128 0.000 2.077 187 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 187 E C 1.682 178.362 176.600 0.134 0.000 0.989 187 E CA 1.027 57.492 56.400 0.108 0.000 0.800 187 E CB -0.445 29.311 29.700 0.093 0.000 0.746 187 E HN 0.322 nan 8.360 nan 0.000 0.452 188 F N 1.537 121.525 119.950 0.065 0.000 2.069 188 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 188 F C 2.248 178.085 175.800 0.062 0.000 1.113 188 F CA 1.278 59.323 58.000 0.075 0.000 1.214 188 F CB -0.342 38.733 39.000 0.125 0.000 0.978 188 F HN -0.093 nan 8.300 nan 0.000 0.474 189 I N 0.330 121.146 120.570 0.411 0.000 2.264 189 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 189 I C 2.208 178.381 176.117 0.093 0.000 1.111 189 I CA 1.730 63.197 61.300 0.278 0.000 1.382 189 I CB -0.726 37.406 38.000 0.220 0.000 1.060 189 I HN 0.276 nan 8.210 nan 0.000 0.418 190 N N 1.344 120.080 118.700 0.060 0.000 2.043 190 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 190 N C 1.919 177.404 175.510 -0.042 0.000 1.037 190 N CA 1.988 55.043 53.050 0.008 0.000 0.851 190 N CB -0.474 38.028 38.487 0.024 0.000 1.027 190 N HN 0.278 nan 8.380 nan 0.000 0.422 191 G N 0.032 108.781 108.800 -0.085 0.000 2.422 191 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 191 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 191 G C 1.399 176.188 174.900 -0.186 0.000 1.146 191 G CA 0.642 45.658 45.100 -0.141 0.000 0.769 191 G HN 0.223 nan 8.290 nan 0.000 0.547 192 M N 1.292 120.756 119.600 -0.226 0.000 2.337 192 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 192 M C 2.862 179.035 176.300 -0.211 0.000 1.067 192 M CA 0.963 56.103 55.300 -0.266 0.000 1.074 192 M CB -1.114 31.359 32.600 -0.212 0.000 1.395 192 M HN 0.351 nan 8.290 nan 0.000 0.431 193 A N 0.142 122.885 122.820 -0.128 0.000 1.865 193 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 193 A C 2.046 179.590 177.584 -0.067 0.000 1.191 193 A CA 1.582 53.559 52.037 -0.100 0.000 0.623 193 A CB -0.506 18.424 19.000 -0.116 0.000 0.826 193 A HN 0.463 nan 8.150 nan 0.000 0.444 194 E N -0.104 120.069 120.200 -0.045 0.000 2.110 194 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 194 E C 2.209 178.802 176.600 -0.012 0.000 0.988 194 E CA 1.242 57.653 56.400 0.019 0.000 0.804 194 E CB -0.630 29.096 29.700 0.043 0.000 0.745 194 E HN 0.423 nan 8.360 nan 0.000 0.458 195 V N 1.857 121.716 119.914 -0.092 0.000 2.261 195 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 195 V C 2.452 178.478 176.094 -0.113 0.000 1.047 195 V CA 1.533 63.758 62.300 -0.125 0.000 1.015 195 V CB -0.484 31.208 31.823 -0.218 0.000 0.642 195 V HN 0.194 nan 8.190 nan 0.000 0.446 196 I N -0.129 120.353 120.570 -0.147 0.000 2.286 196 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 196 I C 2.584 178.784 176.117 0.139 0.000 1.115 196 I CA 1.691 62.930 61.300 -0.102 0.000 1.392 196 I CB -0.478 37.446 38.000 -0.127 0.000 1.065 196 I HN 0.313 nan 8.210 nan 0.000 0.418 197 K N 0.854 121.357 120.400 0.172 0.000 2.026 197 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 197 K C 2.114 178.850 176.600 0.226 0.000 1.048 197 K CA 1.999 58.501 56.287 0.358 0.000 0.929 197 K CB -0.162 32.506 32.500 0.280 0.000 0.713 197 K HN 0.180 nan 8.250 nan 0.000 0.439 198 T N 0.990 115.588 114.554 0.073 0.000 2.635 198 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 198 T C 1.847 176.452 174.700 -0.159 0.000 1.040 198 T CA 1.678 63.728 62.100 -0.083 0.000 1.156 198 T CB -0.388 68.435 68.868 -0.075 0.000 0.863 198 T HN 0.476 nan 8.240 nan 0.000 0.430 199 A N 1.535 124.329 122.820 -0.044 0.000 1.865 199 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 199 A C 2.647 180.278 177.584 0.078 0.000 1.191 199 A CA 2.109 54.154 52.037 0.014 0.000 0.623 199 A CB -1.311 17.727 19.000 0.064 0.000 0.826 199 A HN 0.539 nan 8.150 nan 0.000 0.444 200 A N 0.048 122.999 122.820 0.218 0.000 2.139 200 A HA -0.086 4.234 4.320 -0.000 0.000 0.221 200 A C 1.828 179.233 177.584 -0.298 0.000 1.159 200 A CA 1.589 53.634 52.037 0.013 0.000 0.662 200 A CB -0.876 18.169 19.000 0.075 0.000 0.796 200 A HN 1.089 nan 8.150 nan 0.000 0.463 201 I N -4.095 116.332 120.570 -0.239 0.000 4.025 201 I HA 0.248 4.418 4.170 -0.000 0.000 0.336 201 I C 1.113 177.122 176.117 -0.180 0.000 1.390 201 I CA 0.778 61.918 61.300 -0.266 0.000 1.099 201 I CB 0.448 38.335 38.000 -0.188 0.000 1.049 201 I HN 0.202 nan 8.210 nan 0.000 0.394 202 S N -0.844 114.748 115.700 -0.179 0.000 2.917 202 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 202 S C 0.595 175.149 174.600 -0.078 0.000 1.072 202 S CA 0.101 58.225 58.200 -0.127 0.000 0.967 202 S CB 0.432 63.478 63.200 -0.256 0.000 0.906 202 S HN 0.276 nan 8.310 nan 0.000 0.463 203 S N 0.860 116.522 115.700 -0.063 0.000 2.736 203 S HA 0.431 4.901 4.470 -0.000 0.000 0.285 203 S C 0.181 174.798 174.600 0.028 0.000 1.163 203 S CA -0.417 57.770 58.200 -0.020 0.000 1.025 203 S CB 1.748 64.939 63.200 -0.014 0.000 1.030 203 S HN 0.268 nan 8.310 nan 0.000 0.486 204 E N 3.313 123.517 120.200 0.007 0.000 2.150 204 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 204 E C 0.999 177.655 176.600 0.093 0.000 0.985 204 E CA 1.495 57.912 56.400 0.028 0.000 0.814 204 E CB 0.156 29.843 29.700 -0.022 0.000 0.752 204 E HN 0.798 nan 8.360 nan 0.000 0.466 205 E N 0.648 120.882 120.200 0.056 0.000 2.031 205 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 205 E C 1.948 178.594 176.600 0.076 0.000 0.994 205 E CA 1.502 57.936 56.400 0.058 0.000 0.800 205 E CB -0.236 29.482 29.700 0.028 0.000 0.752 205 E HN 0.099 nan 8.360 nan 0.000 0.447 206 E N -0.167 120.070 120.200 0.062 0.000 2.118 206 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 206 E C 1.673 178.313 176.600 0.066 0.000 0.992 206 E CA 0.871 57.297 56.400 0.045 0.000 0.804 206 E CB -0.339 29.370 29.700 0.015 0.000 0.741 206 E HN 0.270 nan 8.360 nan 0.000 0.458 207 F N 0.534 120.478 119.950 -0.010 0.000 2.113 207 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 207 F C 2.227 178.050 175.800 0.038 0.000 1.103 207 F CA 1.948 59.954 58.000 0.010 0.000 1.248 207 F CB -0.744 38.254 39.000 -0.004 0.000 0.999 207 F HN -0.017 nan 8.300 nan 0.000 0.475 208 T N 0.566 115.299 114.554 0.298 0.000 2.699 208 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 208 T C 2.182 176.942 174.700 0.100 0.000 1.036 208 T CA 1.574 63.795 62.100 0.202 0.000 1.147 208 T CB -0.882 68.068 68.868 0.137 0.000 0.862 208 T HN 0.376 nan 8.240 nan 0.000 0.446 209 A N 1.041 123.900 122.820 0.066 0.000 1.902 209 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 209 A C 2.324 179.933 177.584 0.043 0.000 1.181 209 A CA 1.195 53.260 52.037 0.047 0.000 0.623 209 A CB -0.853 18.169 19.000 0.037 0.000 0.818 209 A HN 0.485 nan 8.150 nan 0.000 0.443 210 L N -0.623 120.596 121.223 -0.006 0.000 2.042 210 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 210 L C 2.631 179.567 176.870 0.109 0.000 1.076 210 L CA 1.822 56.673 54.840 0.019 0.000 0.749 210 L CB -0.612 41.307 42.059 -0.233 0.000 0.893 210 L HN 0.497 nan 8.230 nan 0.000 0.432 211 E N -0.201 120.003 120.200 0.007 0.000 2.110 211 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 211 E C 2.061 178.680 176.600 0.032 0.000 0.988 211 E CA 1.264 57.691 56.400 0.045 0.000 0.804 211 E CB -0.027 29.738 29.700 0.108 0.000 0.745 211 E HN 0.566 nan 8.360 nan 0.000 0.458 212 E N 0.800 121.027 120.200 0.044 0.000 2.028 212 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 212 E C 1.666 178.279 176.600 0.021 0.000 0.984 212 E CA 0.985 57.404 56.400 0.032 0.000 0.800 212 E CB -0.143 29.581 29.700 0.041 0.000 0.758 212 E HN 0.281 nan 8.360 nan 0.000 0.448 213 N N 0.847 119.578 118.700 0.052 0.000 2.520 213 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 213 N C 1.577 177.098 175.510 0.018 0.000 1.068 213 N CA 0.193 53.284 53.050 0.068 0.000 0.911 213 N CB 0.004 38.565 38.487 0.123 0.000 0.961 213 N HN 0.091 nan 8.380 nan 0.000 0.446 214 A N 2.097 124.847 122.820 -0.117 0.000 1.862 214 A HA -0.291 4.029 4.320 -0.000 0.000 0.214 214 A C 1.945 179.332 177.584 -0.328 0.000 1.228 214 A CA 1.589 53.285 52.037 -0.569 0.000 0.665 214 A CB -1.008 17.581 19.000 -0.686 0.000 0.845 214 A HN 0.315 nan 8.150 nan 0.000 0.459 215 E N -1.484 118.588 120.200 -0.213 0.000 2.233 215 E HA -0.268 4.082 4.350 -0.000 0.000 0.210 215 E C 2.040 178.596 176.600 -0.073 0.000 1.046 215 E CA 2.043 58.369 56.400 -0.123 0.000 0.844 215 E CB -0.213 29.443 29.700 -0.074 0.000 0.741 215 E HN 0.711 nan 8.360 nan 0.000 0.465 216 T N 0.883 115.413 114.554 -0.039 0.000 2.735 216 T HA -0.078 4.272 4.350 -0.000 0.000 0.256 216 T C 1.924 176.650 174.700 0.043 0.000 1.042 216 T CA 0.922 63.028 62.100 0.010 0.000 1.147 216 T CB -0.078 68.815 68.868 0.041 0.000 0.865 216 T HN 0.105 nan 8.240 nan 0.000 0.421 217 I N 1.219 121.839 120.570 0.083 0.000 2.113 217 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 217 I C 2.394 178.556 176.117 0.075 0.000 1.064 217 I CA 1.394 62.801 61.300 0.179 0.000 1.320 217 I CB -1.295 36.896 38.000 0.319 0.000 1.028 217 I HN 0.192 nan 8.210 nan 0.000 0.406 218 L N 0.678 121.898 121.223 -0.006 0.000 2.187 218 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 218 L C 2.535 179.364 176.870 -0.068 0.000 1.100 218 L CA 1.635 56.445 54.840 -0.051 0.000 0.765 218 L CB -0.761 41.251 42.059 -0.078 0.000 0.904 218 L HN 0.225 nan 8.230 nan 0.000 0.437 219 K N -0.922 119.446 120.400 -0.053 0.000 2.025 219 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 219 K C 2.062 178.605 176.600 -0.095 0.000 1.049 219 K CA 1.198 57.449 56.287 -0.060 0.000 0.933 219 K CB -0.093 32.383 32.500 -0.040 0.000 0.714 219 K HN 0.299 nan 8.250 nan 0.000 0.438 220 A N 0.559 123.318 122.820 -0.102 0.000 1.930 220 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 220 A C 2.199 179.564 177.584 -0.366 0.000 1.175 220 A CA 1.290 53.178 52.037 -0.248 0.000 0.627 220 A CB -0.509 18.336 19.000 -0.258 0.000 0.815 220 A HN 0.173 nan 8.150 nan 0.000 0.443 221 V N -0.012 119.738 119.914 -0.273 0.000 2.343 221 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 221 V C 2.162 178.139 176.094 -0.196 0.000 1.051 221 V CA 2.016 64.125 62.300 -0.318 0.000 1.036 221 V CB -0.664 30.855 31.823 -0.507 0.000 0.654 221 V HN 0.522 nan 8.190 nan 0.000 0.451 222 R N 0.191 120.607 120.500 -0.140 0.000 2.449 222 R HA 0.163 4.503 4.340 -0.000 0.000 0.262 222 R C 0.638 176.890 176.300 -0.081 0.000 1.006 222 R CA -0.152 55.896 56.100 -0.086 0.000 1.104 222 R CB -0.031 30.235 30.300 -0.057 0.000 1.206 222 R HN 0.597 nan 8.270 nan 0.000 0.538 223 R N -0.256 120.178 120.500 -0.110 0.000 2.832 223 R HA 0.332 4.672 4.340 -0.000 0.000 0.271 223 R C -0.911 175.338 176.300 -0.085 0.000 0.996 223 R CA -0.779 55.266 56.100 -0.091 0.000 0.977 223 R CB 1.202 31.443 30.300 -0.098 0.000 1.168 223 R HN -0.090 nan 8.270 nan 0.000 0.482 224 E N 1.443 121.606 120.200 -0.062 0.000 2.290 224 E HA 0.117 4.467 4.350 -0.000 0.000 0.277 224 E C -0.411 176.154 176.600 -0.058 0.000 1.035 224 E CA -0.526 55.844 56.400 -0.051 0.000 0.873 224 E CB 1.557 31.235 29.700 -0.036 0.000 1.029 224 E HN 0.457 nan 8.360 nan 0.000 0.419 225 V N 1.229 121.110 119.914 -0.056 0.000 2.277 225 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 225 V C 0.402 176.473 176.094 -0.039 0.000 1.036 225 V CA -1.036 61.231 62.300 -0.056 0.000 0.821 225 V CB 0.295 32.080 31.823 -0.063 0.000 1.052 225 V HN 0.707 nan 8.190 nan 0.000 0.462 226 T N 4.063 118.594 114.554 -0.038 0.000 2.908 226 T HA 0.185 4.535 4.350 -0.000 0.000 0.325 226 T C -1.739 172.940 174.700 -0.034 0.000 1.092 226 T CA -0.524 61.556 62.100 -0.032 0.000 1.125 226 T CB -0.029 68.820 68.868 -0.032 0.000 1.016 226 T HN 0.761 nan 8.240 nan 0.000 0.550 227 P HA 0.139 nan 4.420 nan 0.000 0.263 227 P C 1.171 178.443 177.300 -0.046 0.000 1.175 227 P CA 1.017 64.098 63.100 -0.031 0.000 0.761 227 P CB 0.026 31.712 31.700 -0.024 0.000 0.794 228 G N 2.017 110.782 108.800 -0.058 0.000 2.225 228 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 228 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 228 G C -0.113 174.691 174.900 -0.160 0.000 0.988 228 G CA -0.031 45.012 45.100 -0.094 0.000 0.625 228 G HN 0.639 nan 8.290 nan 0.000 0.527 229 E N 1.118 121.242 120.200 -0.125 0.000 2.191 229 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 229 E C -0.392 176.148 176.600 -0.100 0.000 0.972 229 E CA -0.966 55.351 56.400 -0.139 0.000 0.804 229 E CB 0.944 30.599 29.700 -0.074 0.000 1.110 229 E HN 0.376 nan 8.360 nan 0.000 0.394 230 H N 2.215 121.287 119.070 0.003 0.000 2.764 230 H HA 0.032 4.588 4.556 -0.000 0.000 0.341 230 H C 1.076 176.392 175.328 -0.020 0.000 1.072 230 H CA 0.226 56.294 56.048 0.033 0.000 1.444 230 H CB 0.916 30.709 29.762 0.052 0.000 1.458 230 H HN 0.599 nan 8.280 nan 0.000 0.572 231 R N 2.386 122.934 120.500 0.081 0.000 2.117 231 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 231 R C 0.153 176.168 176.300 -0.476 0.000 1.143 231 R CA 1.398 57.338 56.100 -0.267 0.000 0.968 231 R CB 0.097 30.125 30.300 -0.454 0.000 0.863 231 R HN 0.338 nan 8.270 nan 0.000 0.444 232 F N 0.928 120.952 119.950 0.123 0.000 2.883 232 F HA 0.206 4.733 4.527 -0.000 0.000 0.312 232 F C 1.098 176.917 175.800 0.032 0.000 1.246 232 F CA -0.604 57.449 58.000 0.090 0.000 1.238 232 F CB 0.589 39.690 39.000 0.168 0.000 1.195 232 F HN -0.019 nan 8.300 nan 0.000 0.526 233 E N 1.616 121.877 120.200 0.102 0.000 2.063 233 E HA -0.225 4.125 4.350 -0.000 0.000 0.221 233 E C 2.453 179.077 176.600 0.041 0.000 1.052 233 E CA 2.270 58.708 56.400 0.063 0.000 0.891 233 E CB -0.505 29.210 29.700 0.025 0.000 0.792 233 E HN 0.467 nan 8.360 nan 0.000 0.482 234 G N -2.052 106.775 108.800 0.045 0.000 2.603 234 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 234 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 234 G C 1.500 176.435 174.900 0.057 0.000 1.140 234 G CA 0.803 45.924 45.100 0.036 0.000 0.800 234 G HN 0.401 nan 8.290 nan 0.000 0.533 235 T N 0.106 114.725 114.554 0.110 0.000 3.148 235 T HA 0.077 4.427 4.350 -0.000 0.000 0.253 235 T C 1.879 176.667 174.700 0.147 0.000 1.134 235 T CA 0.779 62.964 62.100 0.143 0.000 1.051 235 T CB -0.268 68.729 68.868 0.215 0.000 0.959 235 T HN 0.464 nan 8.240 nan 0.000 0.525 236 E N 0.660 120.918 120.200 0.097 0.000 2.113 236 E HA -0.231 4.119 4.350 -0.000 0.000 0.210 236 E C 2.134 178.805 176.600 0.119 0.000 1.040 236 E CA 1.666 58.080 56.400 0.023 0.000 0.847 236 E CB -0.040 29.480 29.700 -0.300 0.000 0.755 236 E HN 0.463 nan 8.360 nan 0.000 0.459 237 E N 0.265 120.507 120.200 0.069 0.000 2.106 237 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 237 E C 2.175 178.829 176.600 0.090 0.000 0.984 237 E CA 0.581 57.032 56.400 0.085 0.000 0.806 237 E CB -0.183 29.548 29.700 0.051 0.000 0.750 237 E HN 0.370 nan 8.360 nan 0.000 0.458 238 I N 0.608 121.230 120.570 0.086 0.000 2.163 238 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 238 I C 2.480 178.648 176.117 0.085 0.000 1.085 238 I CA 0.722 62.072 61.300 0.083 0.000 1.347 238 I CB -0.297 37.758 38.000 0.092 0.000 1.044 238 I HN 0.128 nan 8.210 nan 0.000 0.408 239 L N 1.313 122.596 121.223 0.100 0.000 1.989 239 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 239 L C 2.530 179.414 176.870 0.023 0.000 1.071 239 L CA 2.003 56.875 54.840 0.053 0.000 0.749 239 L CB -0.810 41.235 42.059 -0.022 0.000 0.890 239 L HN 0.125 nan 8.230 nan 0.000 0.431 240 K N -0.963 119.480 120.400 0.073 0.000 2.074 240 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 240 K C 1.936 178.544 176.600 0.013 0.000 1.048 240 K CA 1.509 57.817 56.287 0.036 0.000 0.926 240 K CB -0.244 32.331 32.500 0.125 0.000 0.713 240 K HN 0.461 nan 8.250 nan 0.000 0.444 241 A N 1.562 124.402 122.820 0.032 0.000 1.858 241 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 241 A C 2.096 179.681 177.584 0.002 0.000 1.190 241 A CA 1.272 53.321 52.037 0.019 0.000 0.617 241 A CB -0.471 18.547 19.000 0.030 0.000 0.827 241 A HN 0.230 nan 8.150 nan 0.000 0.443 242 R N -0.325 120.178 120.500 0.005 0.000 2.091 242 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 242 R C 2.032 178.300 176.300 -0.052 0.000 1.136 242 R CA 1.454 57.544 56.100 -0.017 0.000 0.959 242 R CB -0.976 29.327 30.300 0.005 0.000 0.856 242 R HN 0.657 nan 8.270 nan 0.000 0.437 243 I N 0.343 120.876 120.570 -0.063 0.000 2.233 243 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 243 I C 1.885 177.958 176.117 -0.073 0.000 1.093 243 I CA 0.751 61.993 61.300 -0.097 0.000 1.380 243 I CB -0.168 37.755 38.000 -0.129 0.000 1.067 243 I HN 0.020 nan 8.210 nan 0.000 0.413 244 L N 0.671 121.861 121.223 -0.055 0.000 2.201 244 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 244 L C 2.596 179.455 176.870 -0.018 0.000 1.105 244 L CA 1.663 56.480 54.840 -0.038 0.000 0.775 244 L CB -1.237 40.804 42.059 -0.031 0.000 0.913 244 L HN 0.173 nan 8.230 nan 0.000 0.440 245 A N -1.719 121.090 122.820 -0.018 0.000 1.908 245 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 245 A C 2.621 180.214 177.584 0.016 0.000 1.181 245 A CA 2.060 54.095 52.037 -0.003 0.000 0.627 245 A CB -0.842 18.150 19.000 -0.014 0.000 0.818 245 A HN 0.402 nan 8.150 nan 0.000 0.445 246 S N -0.602 115.094 115.700 -0.007 0.000 2.345 246 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 246 S C 2.264 176.893 174.600 0.049 0.000 1.031 246 S CA 1.596 59.803 58.200 0.012 0.000 0.996 246 S CB -0.584 62.595 63.200 -0.036 0.000 0.882 246 S HN 0.867 nan 8.310 nan 0.000 0.445 247 A N 1.902 124.726 122.820 0.007 0.000 1.892 247 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 247 A C 2.190 179.792 177.584 0.029 0.000 1.188 247 A CA 2.116 54.155 52.037 0.003 0.000 0.631 247 A CB -0.899 18.084 19.000 -0.028 0.000 0.822 247 A HN 0.654 nan 8.150 nan 0.000 0.447 248 R N -1.574 118.947 120.500 0.035 0.000 2.083 248 R HA -0.241 4.099 4.340 -0.000 0.000 0.237 248 R C 2.200 178.556 176.300 0.093 0.000 1.137 248 R CA 2.146 58.272 56.100 0.044 0.000 0.951 248 R CB -0.513 29.804 30.300 0.029 0.000 0.851 248 R HN 0.749 nan 8.270 nan 0.000 0.434 249 H N 0.325 119.417 119.070 0.037 0.000 2.293 249 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 249 H C 1.945 177.348 175.328 0.126 0.000 1.082 249 H CA 2.356 58.460 56.048 0.093 0.000 1.308 249 H CB -0.015 29.782 29.762 0.058 0.000 1.375 249 H HN 0.031 nan 8.280 nan 0.000 0.495 250 K N 0.692 121.176 120.400 0.140 0.000 2.044 250 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 250 K C 2.246 178.838 176.600 -0.012 0.000 1.049 250 K CA 1.678 57.997 56.287 0.054 0.000 0.927 250 K CB -0.946 31.581 32.500 0.047 0.000 0.713 250 K HN 0.371 nan 8.250 nan 0.000 0.443 251 A N -0.365 122.458 122.820 0.005 0.000 1.940 251 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 251 A C 2.244 179.819 177.584 -0.014 0.000 1.176 251 A CA 1.766 53.796 52.037 -0.013 0.000 0.631 251 A CB -1.021 17.978 19.000 -0.002 0.000 0.814 251 A HN 0.581 nan 8.150 nan 0.000 0.446 252 Y N 0.821 121.037 120.300 -0.140 0.000 2.089 252 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 252 Y C 2.299 178.087 175.900 -0.186 0.000 1.139 252 Y CA 2.017 60.014 58.100 -0.170 0.000 1.123 252 Y CB -0.689 37.631 38.460 -0.234 0.000 0.980 252 Y HN 0.046 nan 8.280 nan 0.000 0.493 253 V N -0.405 119.244 119.914 -0.442 0.000 2.287 253 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 253 V C 2.457 178.365 176.094 -0.311 0.000 1.053 253 V CA 1.911 63.929 62.300 -0.471 0.000 1.027 253 V CB -1.114 30.561 31.823 -0.247 0.000 0.646 253 V HN 0.389 nan 8.190 nan 0.000 0.447 254 V N 0.058 119.857 119.914 -0.192 0.000 2.688 254 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 254 V C 2.200 178.210 176.094 -0.141 0.000 1.084 254 V CA 2.227 64.447 62.300 -0.132 0.000 1.103 254 V CB -0.403 31.369 31.823 -0.085 0.000 0.688 254 V HN 0.592 nan 8.190 nan 0.000 0.480 255 S N -0.241 115.353 115.700 -0.177 0.000 2.535 255 S HA 0.259 4.729 4.470 -0.000 0.000 0.214 255 S C 1.683 176.173 174.600 -0.182 0.000 0.980 255 S CA 0.462 58.573 58.200 -0.147 0.000 0.907 255 S CB 0.266 63.404 63.200 -0.104 0.000 0.790 255 S HN 0.550 nan 8.310 nan 0.000 0.510 256 A N 2.201 124.850 122.820 -0.285 0.000 2.081 256 A HA 0.197 4.517 4.320 -0.000 0.000 0.213 256 A C -0.068 177.414 177.584 -0.169 0.000 1.374 256 A CA -0.064 51.797 52.037 -0.293 0.000 1.203 256 A CB -0.830 17.902 19.000 -0.446 0.000 0.786 256 A HN 0.394 nan 8.150 nan 0.000 0.535 262 G N 0.801 109.587 108.800 -0.023 0.000 2.776 262 G HA2 0.207 4.167 3.960 -0.000 0.000 0.209 262 G HA3 0.207 4.167 3.960 -0.000 0.000 0.209 262 G C 1.573 176.470 174.900 -0.004 0.000 1.145 262 G CA 1.109 46.204 45.100 -0.008 0.000 0.791 262 G HN 0.513 nan 8.290 nan 0.000 0.530 263 L N -0.026 121.183 121.223 -0.024 0.000 2.217 263 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 263 L C 2.651 179.511 176.870 -0.016 0.000 1.107 263 L CA 1.144 55.972 54.840 -0.020 0.000 0.783 263 L CB -0.066 41.939 42.059 -0.090 0.000 0.919 263 L HN 0.116 nan 8.230 nan 0.000 0.442 264 R N -1.097 119.382 120.500 -0.035 0.000 2.240 264 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 264 R C 1.798 178.095 176.300 -0.005 0.000 1.011 264 R CA 0.873 56.955 56.100 -0.030 0.000 1.007 264 R CB -0.356 29.916 30.300 -0.046 0.000 0.911 264 R HN 0.529 nan 8.270 nan 0.000 0.468 265 N N 0.790 119.494 118.700 0.007 0.000 2.216 265 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 265 N C 1.594 177.133 175.510 0.048 0.000 1.017 265 N CA 0.593 53.657 53.050 0.023 0.000 0.861 265 N CB 0.058 38.563 38.487 0.029 0.000 0.986 265 N HN 0.104 nan 8.380 nan 0.000 0.428 266 L N 1.021 122.281 121.223 0.062 0.000 2.191 266 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 266 L C 1.808 178.748 176.870 0.115 0.000 1.103 266 L CA 0.731 55.628 54.840 0.095 0.000 0.769 266 L CB -0.438 41.677 42.059 0.093 0.000 0.908 266 L HN 0.278 nan 8.230 nan 0.000 0.438 267 L N -0.160 121.107 121.223 0.073 0.000 2.549 267 L HA -0.130 4.210 4.340 -0.000 0.000 0.229 267 L C 1.711 178.520 176.870 -0.102 0.000 1.158 267 L CA 0.544 55.403 54.840 0.032 0.000 0.842 267 L CB -0.506 41.556 42.059 0.004 0.000 0.952 267 L HN 0.376 nan 8.230 nan 0.000 0.452 268 N N -0.898 117.772 118.700 -0.050 0.000 2.270 268 N HA -0.049 4.691 4.740 -0.000 0.000 0.198 268 N C 0.071 175.639 175.510 0.097 0.000 1.117 268 N CA -0.254 52.721 53.050 -0.124 0.000 0.845 268 N CB 0.279 38.743 38.487 -0.039 0.000 0.980 268 N HN 0.201 nan 8.380 nan 0.000 0.486 269 W N 1.292 122.593 121.300 0.002 0.000 2.257 269 W HA 0.195 4.855 4.660 -0.000 0.000 0.337 269 W C 1.416 178.008 176.519 0.122 0.000 1.321 269 W CA 1.469 58.845 57.345 0.052 0.000 1.267 269 W CB 0.085 29.569 29.460 0.039 0.000 1.187 269 W HN 0.318 nan 8.180 nan 0.000 0.565 270 G N 3.220 111.668 108.800 -0.587 0.000 2.284 270 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.261 270 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.261 270 G C 0.945 175.645 174.900 -0.333 0.000 0.997 270 G CA 0.838 45.559 45.100 -0.632 0.000 0.621 270 G HN 0.715 nan 8.290 nan 0.000 0.534 271 H N 0.617 119.498 119.070 -0.315 0.000 2.470 271 H HA 0.273 4.829 4.556 -0.000 0.000 0.289 271 H C 2.792 177.918 175.328 -0.337 0.000 1.033 271 H CA 1.561 57.362 56.048 -0.410 0.000 1.331 271 H CB 0.025 29.514 29.762 -0.455 0.000 1.414 271 H HN 0.440 nan 8.280 nan 0.000 0.545 272 S N -0.006 115.656 115.700 -0.064 0.000 2.344 272 S HA -0.122 4.348 4.470 -0.000 0.000 0.217 272 S C 2.196 176.780 174.600 -0.027 0.000 1.033 272 S CA 1.390 59.583 58.200 -0.012 0.000 1.017 272 S CB -0.198 63.010 63.200 0.013 0.000 0.941 272 S HN 0.303 nan 8.310 nan 0.000 0.430 273 I N 1.183 121.710 120.570 -0.072 0.000 2.286 273 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 273 I C 2.743 178.803 176.117 -0.095 0.000 1.104 273 I CA 0.908 62.164 61.300 -0.072 0.000 1.397 273 I CB -1.079 36.866 38.000 -0.092 0.000 1.072 273 I HN 0.382 nan 8.210 nan 0.000 0.417 274 G N 0.306 108.997 108.800 -0.181 0.000 2.513 274 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 274 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 274 G C 1.460 176.304 174.900 -0.093 0.000 1.160 274 G CA 1.230 46.190 45.100 -0.234 0.000 0.767 274 G HN 0.460 nan 8.290 nan 0.000 0.571 275 H N 0.311 119.328 119.070 -0.088 0.000 2.387 275 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 275 H C 2.997 178.307 175.328 -0.030 0.000 1.090 275 H CA 0.532 56.566 56.048 -0.023 0.000 1.332 275 H CB 0.104 29.880 29.762 0.024 0.000 1.386 275 H HN 0.452 nan 8.280 nan 0.000 0.516 276 A N 1.055 123.931 122.820 0.092 0.000 1.883 276 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 276 A C 2.373 179.965 177.584 0.013 0.000 1.186 276 A CA 1.470 53.527 52.037 0.034 0.000 0.624 276 A CB -0.712 18.296 19.000 0.012 0.000 0.822 276 A HN 0.330 nan 8.150 nan 0.000 0.444 277 I N -0.734 119.830 120.570 -0.009 0.000 2.226 277 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 277 I C 2.593 178.703 176.117 -0.011 0.000 1.100 277 I CA 1.878 63.162 61.300 -0.028 0.000 1.374 277 I CB -0.316 37.649 38.000 -0.057 0.000 1.057 277 I HN 0.560 nan 8.210 nan 0.000 0.413 278 E N 1.277 121.482 120.200 0.008 0.000 2.106 278 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 278 E C 2.239 178.850 176.600 0.017 0.000 0.984 278 E CA 1.153 57.567 56.400 0.024 0.000 0.806 278 E CB -0.021 29.726 29.700 0.079 0.000 0.750 278 E HN 0.477 nan 8.360 nan 0.000 0.458 279 A N 0.696 123.525 122.820 0.014 0.000 2.024 279 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 279 A C 2.035 179.626 177.584 0.012 0.000 1.164 279 A CA 1.266 53.305 52.037 0.004 0.000 0.643 279 A CB -0.417 18.584 19.000 0.001 0.000 0.806 279 A HN 0.356 nan 8.150 nan 0.000 0.451 280 I N -1.244 119.332 120.570 0.010 0.000 2.556 280 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 280 I C 1.871 177.990 176.117 0.003 0.000 1.105 280 I CA 0.683 61.987 61.300 0.008 0.000 1.436 280 I CB -0.146 37.852 38.000 -0.004 0.000 1.139 280 I HN 0.189 nan 8.210 nan 0.000 0.438 281 L N -0.268 120.955 121.223 -0.001 0.000 2.509 281 L HA 0.085 4.425 4.340 -0.000 0.000 0.222 281 L C 1.270 178.143 176.870 0.004 0.000 1.123 281 L CA 0.104 54.944 54.840 -0.001 0.000 0.856 281 L CB -0.391 41.663 42.059 -0.009 0.000 0.985 281 L HN 0.147 nan 8.230 nan 0.000 0.456 282 T N 1.211 115.769 114.554 0.008 0.000 2.860 282 T HA 0.140 4.490 4.350 -0.000 0.000 0.299 282 T C -1.492 173.213 174.700 0.007 0.000 1.045 282 T CA -1.105 61.001 62.100 0.010 0.000 1.071 282 T CB 1.083 69.959 68.868 0.013 0.000 0.985 282 T HN 0.033 nan 8.240 nan 0.000 0.537 283 P HA 0.131 nan 4.420 nan 0.000 0.255 283 P C 0.575 177.882 177.300 0.011 0.000 1.248 283 P CA 0.196 63.301 63.100 0.009 0.000 0.807 283 P CB 0.429 32.133 31.700 0.006 0.000 1.150 284 Q N -0.056 119.749 119.800 0.010 0.000 2.084 284 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 284 Q C 1.012 177.019 176.000 0.011 0.000 0.978 284 Q CA 1.133 56.942 55.803 0.010 0.000 0.844 284 Q CB -0.267 28.476 28.738 0.009 0.000 0.898 284 Q HN 0.277 nan 8.270 nan 0.000 0.426 285 I N 1.023 121.598 120.570 0.009 0.000 2.392 285 I HA 0.211 4.381 4.170 -0.000 0.000 0.295 285 I C 0.099 176.224 176.117 0.013 0.000 0.985 285 I CA -0.825 60.479 61.300 0.006 0.000 1.221 285 I CB 0.802 38.800 38.000 -0.005 0.000 1.366 285 I HN 0.089 nan 8.210 nan 0.000 0.467 286 L N 4.033 125.265 121.223 0.015 0.000 2.466 286 L HA 0.169 4.509 4.340 -0.000 0.000 0.257 286 L C 1.756 178.648 176.870 0.036 0.000 1.189 286 L CA -0.457 54.404 54.840 0.034 0.000 0.813 286 L CB 0.193 42.272 42.059 0.034 0.000 1.118 286 L HN 0.609 nan 8.230 nan 0.000 0.471 287 H N 1.667 120.724 119.070 -0.022 0.000 2.265 287 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 287 H C 1.790 177.076 175.328 -0.071 0.000 1.084 287 H CA 2.165 58.194 56.048 -0.033 0.000 1.261 287 H CB -0.262 29.495 29.762 -0.007 0.000 1.360 287 H HN 0.770 nan 8.280 nan 0.000 0.487 288 G N -0.015 108.686 108.800 -0.166 0.000 2.469 288 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 288 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 288 G C 1.579 176.358 174.900 -0.201 0.000 1.150 288 G CA 1.011 45.978 45.100 -0.222 0.000 0.763 288 G HN 0.606 nan 8.290 nan 0.000 0.561 289 E N -0.531 119.599 120.200 -0.116 0.000 2.118 289 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 289 E C 2.574 179.096 176.600 -0.129 0.000 0.992 289 E CA 1.087 57.433 56.400 -0.089 0.000 0.804 289 E CB -0.238 29.437 29.700 -0.041 0.000 0.741 289 E HN 0.468 nan 8.360 nan 0.000 0.458 290 C N 0.160 119.359 119.300 -0.168 0.000 2.475 290 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 290 C C 2.727 177.548 174.990 -0.281 0.000 1.322 290 C CA 0.047 58.956 59.018 -0.182 0.000 1.734 290 C CB -0.485 27.172 27.740 -0.139 0.000 2.005 290 C HN 0.255 nan 8.230 nan 0.000 0.495 291 V N 1.544 121.197 119.914 -0.434 0.000 2.407 291 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 291 V C 2.701 178.574 176.094 -0.370 0.000 1.055 291 V CA 2.089 64.070 62.300 -0.530 0.000 1.049 291 V CB -1.207 30.177 31.823 -0.733 0.000 0.662 291 V HN 0.589 nan 8.190 nan 0.000 0.455 292 A N 0.359 123.020 122.820 -0.265 0.000 1.873 292 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 292 A C 2.142 179.616 177.584 -0.184 0.000 1.193 292 A CA 2.241 54.167 52.037 -0.185 0.000 0.629 292 A CB -0.610 18.325 19.000 -0.107 0.000 0.826 292 A HN 0.516 nan 8.150 nan 0.000 0.447 293 I N -0.317 120.155 120.570 -0.162 0.000 2.454 293 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 293 I C 2.589 178.598 176.117 -0.181 0.000 1.156 293 I CA 0.937 62.156 61.300 -0.136 0.000 1.433 293 I CB -0.653 37.282 38.000 -0.107 0.000 1.082 293 I HN 0.420 nan 8.210 nan 0.000 0.432 294 G N 0.865 109.516 108.800 -0.250 0.000 2.402 294 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 294 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 294 G C 1.736 176.394 174.900 -0.404 0.000 1.162 294 G CA 0.391 45.314 45.100 -0.295 0.000 0.777 294 G HN 0.208 nan 8.290 nan 0.000 0.539 295 M N 0.012 119.288 119.600 -0.540 0.000 2.086 295 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 295 M C 2.699 178.756 176.300 -0.406 0.000 1.067 295 M CA 0.862 55.637 55.300 -0.874 0.000 1.116 295 M CB -0.410 31.622 32.600 -0.947 0.000 1.348 295 M HN 0.085 nan 8.290 nan 0.000 0.407 296 V N 0.912 120.699 119.914 -0.212 0.000 2.282 296 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 296 V C 2.369 178.434 176.094 -0.050 0.000 1.057 296 V CA 1.859 64.117 62.300 -0.070 0.000 1.032 296 V CB -0.680 31.112 31.823 -0.051 0.000 0.645 296 V HN 0.446 nan 8.190 nan 0.000 0.447 297 K N -0.495 119.850 120.400 -0.092 0.000 2.062 297 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 297 K C 2.116 178.697 176.600 -0.031 0.000 1.051 297 K CA 1.305 57.556 56.287 -0.059 0.000 0.941 297 K CB -0.199 32.256 32.500 -0.076 0.000 0.719 297 K HN 0.531 nan 8.250 nan 0.000 0.440 298 E N 0.732 120.889 120.200 -0.071 0.000 2.204 298 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 298 E C 1.919 178.617 176.600 0.163 0.000 0.990 298 E CA 0.872 57.284 56.400 0.019 0.000 0.821 298 E CB -0.023 29.638 29.700 -0.064 0.000 0.750 298 E HN 0.295 nan 8.360 nan 0.000 0.477 299 A N 1.298 124.229 122.820 0.184 0.000 1.898 299 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 299 A C 1.896 179.556 177.584 0.126 0.000 1.181 299 A CA 1.166 53.353 52.037 0.251 0.000 0.620 299 A CB -0.277 18.890 19.000 0.279 0.000 0.819 299 A HN 0.134 nan 8.150 nan 0.000 0.442 300 E N -0.736 119.513 120.200 0.081 0.000 2.153 300 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 300 E C 1.909 178.557 176.600 0.079 0.000 0.988 300 E CA 1.186 57.622 56.400 0.060 0.000 0.811 300 E CB -0.222 29.494 29.700 0.027 0.000 0.746 300 E HN 0.525 nan 8.360 nan 0.000 0.466 301 L N 0.795 122.064 121.223 0.077 0.000 2.056 301 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 301 L C 2.218 179.149 176.870 0.100 0.000 1.078 301 L CA 1.838 56.739 54.840 0.101 0.000 0.749 301 L CB -0.448 41.655 42.059 0.074 0.000 0.901 301 L HN 0.006 nan 8.230 nan 0.000 0.433 302 A N -0.215 122.648 122.820 0.071 0.000 1.902 302 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 302 A C 2.523 180.096 177.584 -0.018 0.000 1.181 302 A CA 1.870 53.910 52.037 0.004 0.000 0.623 302 A CB -0.674 18.341 19.000 0.025 0.000 0.818 302 A HN 0.544 nan 8.150 nan 0.000 0.443 303 R N -1.143 119.374 120.500 0.028 0.000 2.070 303 R HA -0.232 4.108 4.340 -0.000 0.000 0.233 303 R C 2.226 178.538 176.300 0.020 0.000 1.137 303 R CA 2.077 58.188 56.100 0.018 0.000 0.945 303 R CB -0.608 29.716 30.300 0.040 0.000 0.845 303 R HN 0.705 nan 8.270 nan 0.000 0.430 304 H N 0.615 119.672 119.070 -0.021 0.000 2.319 304 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 304 H C 1.672 176.980 175.328 -0.034 0.000 1.097 304 H CA 2.231 58.267 56.048 -0.022 0.000 1.285 304 H CB -0.345 29.408 29.762 -0.015 0.000 1.368 304 H HN 0.261 nan 8.280 nan 0.000 0.495 305 L N -0.300 120.771 121.223 -0.254 0.000 2.622 305 L HA 0.068 4.408 4.340 -0.000 0.000 0.233 305 L C 1.665 178.396 176.870 -0.232 0.000 1.156 305 L CA 0.627 55.285 54.840 -0.304 0.000 0.866 305 L CB -0.293 41.656 42.059 -0.183 0.000 0.980 305 L HN 0.756 nan 8.230 nan 0.000 0.448 306 G N -0.208 108.486 108.800 -0.177 0.000 2.143 306 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 306 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 306 G C 0.714 175.541 174.900 -0.120 0.000 0.991 306 G CA 0.329 45.354 45.100 -0.125 0.000 0.689 306 G HN 0.258 nan 8.290 nan 0.000 0.522 307 I N -1.161 119.312 120.570 -0.161 0.000 3.265 307 I HA 0.369 4.539 4.170 -0.000 0.000 0.282 307 I C 1.022 177.081 176.117 -0.096 0.000 1.207 307 I CA 0.315 61.504 61.300 -0.185 0.000 1.449 307 I CB -0.355 37.403 38.000 -0.403 0.000 1.121 307 I HN 0.262 nan 8.210 nan 0.000 0.442 308 L N 1.236 122.415 121.223 -0.072 0.000 2.346 308 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 308 L C 0.001 176.853 176.870 -0.029 0.000 1.006 308 L CA -0.413 54.401 54.840 -0.044 0.000 0.817 308 L CB 1.319 43.363 42.059 -0.025 0.000 1.272 308 L HN -0.158 nan 8.230 nan 0.000 0.421 309 K N 2.294 122.677 120.400 -0.029 0.000 2.202 309 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 309 K C 0.989 177.582 176.600 -0.011 0.000 1.010 309 K CA 0.481 56.755 56.287 -0.021 0.000 0.940 309 K CB 1.151 33.637 32.500 -0.024 0.000 0.983 309 K HN 0.881 nan 8.250 nan 0.000 0.475 310 G N 0.919 109.717 108.800 -0.003 0.000 2.446 310 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 310 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 310 G C 1.414 176.317 174.900 0.005 0.000 1.168 310 G CA 0.743 45.846 45.100 0.006 0.000 0.771 310 G HN 0.357 nan 8.290 nan 0.000 0.551 311 V N 1.655 121.567 119.914 -0.002 0.000 2.332 311 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 311 V C 3.322 179.408 176.094 -0.013 0.000 1.055 311 V CA 2.100 64.398 62.300 -0.003 0.000 1.038 311 V CB -1.027 30.792 31.823 -0.008 0.000 0.651 311 V HN 0.507 nan 8.190 nan 0.000 0.450 312 A N -0.060 122.741 122.820 -0.032 0.000 1.858 312 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 312 A C 2.412 179.974 177.584 -0.037 0.000 1.190 312 A CA 2.180 54.177 52.037 -0.066 0.000 0.617 312 A CB -0.842 18.109 19.000 -0.081 0.000 0.827 312 A HN 0.325 nan 8.150 nan 0.000 0.443 313 V N 0.451 120.367 119.914 0.004 0.000 2.324 313 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 313 V C 2.820 178.948 176.094 0.056 0.000 1.060 313 V CA 2.455 64.781 62.300 0.045 0.000 1.042 313 V CB -1.013 30.837 31.823 0.046 0.000 0.650 313 V HN 0.604 nan 8.190 nan 0.000 0.450 314 S N -0.146 115.579 115.700 0.042 0.000 2.353 314 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 314 S C 2.032 176.682 174.600 0.084 0.000 1.035 314 S CA 1.748 59.981 58.200 0.055 0.000 1.025 314 S CB -0.425 62.799 63.200 0.041 0.000 0.902 314 S HN 0.563 nan 8.310 nan 0.000 0.440 315 R N 0.543 121.088 120.500 0.076 0.000 2.117 315 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 315 R C 2.085 178.544 176.300 0.265 0.000 1.143 315 R CA 1.214 57.399 56.100 0.141 0.000 0.968 315 R CB -0.582 29.753 30.300 0.059 0.000 0.863 315 R HN 0.345 nan 8.270 nan 0.000 0.444 316 I N 0.270 120.960 120.570 0.199 0.000 2.113 316 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 316 I C 2.449 178.723 176.117 0.262 0.000 1.070 316 I CA 1.308 62.800 61.300 0.321 0.000 1.332 316 I CB -1.181 36.976 38.000 0.261 0.000 1.044 316 I HN -0.036 nan 8.210 nan 0.000 0.402 317 V N 1.371 121.383 119.914 0.163 0.000 2.255 317 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 317 V C 2.681 178.849 176.094 0.124 0.000 1.051 317 V CA 1.747 64.115 62.300 0.115 0.000 1.018 317 V CB -0.701 31.168 31.823 0.077 0.000 0.641 317 V HN 0.372 nan 8.190 nan 0.000 0.445 318 K N -0.687 119.792 120.400 0.131 0.000 2.044 318 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 318 K C 2.294 178.978 176.600 0.141 0.000 1.049 318 K CA 1.959 58.317 56.287 0.118 0.000 0.927 318 K CB -1.196 31.373 32.500 0.115 0.000 0.713 318 K HN 0.585 nan 8.250 nan 0.000 0.443 319 C N 1.239 120.668 119.300 0.215 0.000 2.440 319 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 319 C C 2.741 177.868 174.990 0.228 0.000 1.295 319 C CA 0.335 59.477 59.018 0.206 0.000 1.738 319 C CB -1.032 26.828 27.740 0.201 0.000 1.987 319 C HN 0.344 nan 8.230 nan 0.000 0.492 320 L N 0.984 122.323 121.223 0.193 0.000 2.027 320 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 320 L C 3.046 180.008 176.870 0.153 0.000 1.074 320 L CA 1.577 56.512 54.840 0.158 0.000 0.745 320 L CB -0.939 41.181 42.059 0.100 0.000 0.898 320 L HN 0.379 nan 8.230 nan 0.000 0.433 321 A N 0.404 123.290 122.820 0.110 0.000 1.873 321 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 321 A C 2.541 180.164 177.584 0.065 0.000 1.193 321 A CA 2.010 54.093 52.037 0.076 0.000 0.629 321 A CB -0.942 18.092 19.000 0.056 0.000 0.826 321 A HN 0.414 nan 8.150 nan 0.000 0.447 322 A N -2.045 120.804 122.820 0.048 0.000 2.042 322 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 322 A C 1.874 179.361 177.584 -0.161 0.000 1.167 322 A CA 1.848 53.846 52.037 -0.065 0.000 0.649 322 A CB -0.734 18.205 19.000 -0.102 0.000 0.809 322 A HN 0.663 nan 8.150 nan 0.000 0.457 323 Y N -1.486 118.836 120.300 0.036 0.000 2.457 323 Y HA 0.369 4.919 4.550 -0.000 0.000 0.263 323 Y C 1.739 177.681 175.900 0.070 0.000 1.164 323 Y CA 0.361 58.498 58.100 0.061 0.000 1.274 323 Y CB 0.332 38.829 38.460 0.062 0.000 1.097 323 Y HN 0.458 nan 8.280 nan 0.000 0.523 324 G N 0.430 109.317 108.800 0.145 0.000 2.141 324 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.231 324 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.231 324 G C -0.137 174.821 174.900 0.097 0.000 0.984 324 G CA -0.207 44.957 45.100 0.106 0.000 0.660 324 G HN 0.208 nan 8.290 nan 0.000 0.525 325 L N 1.974 123.258 121.223 0.102 0.000 2.334 325 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 325 L C -1.379 175.511 176.870 0.035 0.000 1.075 325 L CA -2.250 52.626 54.840 0.060 0.000 0.804 325 L CB 1.294 43.383 42.059 0.050 0.000 1.174 325 L HN -0.030 nan 8.230 nan 0.000 0.438 326 P HA 0.069 nan 4.420 nan 0.000 0.275 326 P C 0.023 177.316 177.300 -0.011 0.000 1.227 326 P CA -0.235 62.865 63.100 -0.000 0.000 0.781 326 P CB 1.134 32.827 31.700 -0.012 0.000 0.906 327 T N -2.021 112.530 114.554 -0.004 0.000 3.010 327 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 327 T C 0.613 175.302 174.700 -0.018 0.000 1.020 327 T CA -0.010 62.085 62.100 -0.008 0.000 0.938 327 T CB -0.209 68.668 68.868 0.014 0.000 1.049 327 T HN 0.589 nan 8.240 nan 0.000 0.522 328 S N -0.109 115.581 115.700 -0.017 0.000 2.570 328 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 328 S C 0.342 174.930 174.600 -0.020 0.000 1.149 328 S CA -0.971 57.218 58.200 -0.019 0.000 0.837 328 S CB 1.065 64.260 63.200 -0.008 0.000 1.124 328 S HN 0.079 nan 8.310 nan 0.000 0.465 329 L N 0.866 122.075 121.223 -0.024 0.000 2.362 329 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 329 L C 1.852 178.719 176.870 -0.004 0.000 1.134 329 L CA 0.726 55.553 54.840 -0.021 0.000 0.807 329 L CB -0.323 41.717 42.059 -0.032 0.000 0.927 329 L HN 0.603 nan 8.230 nan 0.000 0.447 330 K N -0.235 120.166 120.400 0.002 0.000 2.444 330 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 330 K C 0.229 176.834 176.600 0.008 0.000 1.024 330 K CA 0.012 56.305 56.287 0.011 0.000 1.077 330 K CB -0.396 32.111 32.500 0.013 0.000 0.833 330 K HN 0.232 nan 8.250 nan 0.000 0.517 331 D N 0.863 121.266 120.400 0.004 0.000 2.493 331 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 331 D C 0.992 177.297 176.300 0.008 0.000 1.142 331 D CA 0.158 54.162 54.000 0.006 0.000 0.872 331 D CB 1.276 42.078 40.800 0.004 0.000 1.173 331 D HN 0.109 nan 8.370 nan 0.000 0.467 332 A N 5.773 128.599 122.820 0.009 0.000 1.883 332 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 332 A C 2.205 179.795 177.584 0.010 0.000 1.186 332 A CA 1.408 53.451 52.037 0.010 0.000 0.624 332 A CB -0.234 18.772 19.000 0.009 0.000 0.822 332 A HN 0.758 nan 8.150 nan 0.000 0.444 333 R N -0.519 119.987 120.500 0.011 0.000 2.091 333 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 333 R C 2.021 178.327 176.300 0.011 0.000 1.136 333 R CA 1.748 57.855 56.100 0.012 0.000 0.959 333 R CB -0.546 29.763 30.300 0.014 0.000 0.856 333 R HN 0.612 nan 8.270 nan 0.000 0.437 334 I N 0.248 120.823 120.570 0.008 0.000 2.110 334 I HA -0.280 3.890 4.170 -0.000 0.000 0.236 334 I C 2.493 178.615 176.117 0.009 0.000 1.068 334 I CA 1.265 62.569 61.300 0.006 0.000 1.333 334 I CB -0.409 37.591 38.000 0.000 0.000 1.054 334 I HN 0.136 nan 8.210 nan 0.000 0.402 335 R N 0.734 121.240 120.500 0.010 0.000 2.159 335 R HA -0.309 4.031 4.340 -0.000 0.000 0.252 335 R C 2.343 178.651 176.300 0.013 0.000 1.144 335 R CA 2.217 58.325 56.100 0.014 0.000 0.961 335 R CB -0.461 29.847 30.300 0.014 0.000 0.877 335 R HN 0.363 nan 8.270 nan 0.000 0.444 336 K N 0.821 121.227 120.400 0.011 0.000 2.001 336 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 336 K C 2.063 178.669 176.600 0.011 0.000 1.048 336 K CA 1.157 57.451 56.287 0.011 0.000 0.932 336 K CB -0.093 32.413 32.500 0.010 0.000 0.715 336 K HN 0.117 nan 8.250 nan 0.000 0.437 337 L N 0.776 122.005 121.223 0.011 0.000 2.353 337 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 337 L C 1.583 178.459 176.870 0.011 0.000 1.133 337 L CA 1.437 56.284 54.840 0.011 0.000 0.798 337 L CB -0.288 41.777 42.059 0.011 0.000 0.922 337 L HN 0.442 nan 8.230 nan 0.000 0.445 338 T N -4.756 109.805 114.554 0.012 0.000 3.200 338 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 338 T C 0.974 175.683 174.700 0.016 0.000 1.009 338 T CA 0.178 62.286 62.100 0.013 0.000 0.907 338 T CB 0.699 69.574 68.868 0.012 0.000 1.120 338 T HN 0.205 nan 8.240 nan 0.000 0.534 339 A N 0.661 123.489 122.820 0.014 0.000 2.765 339 A HA 0.112 4.432 4.320 -0.000 0.000 0.286 339 A C 1.747 179.342 177.584 0.018 0.000 1.457 339 A CA 1.019 53.065 52.037 0.014 0.000 0.899 339 A CB -2.279 16.728 19.000 0.012 0.000 0.983 339 A HN 2.333 nan 8.150 nan 0.000 0.584 340 G N -1.699 107.114 108.800 0.022 0.000 2.182 340 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 340 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 340 G C -0.041 174.889 174.900 0.050 0.000 1.042 340 G CA 1.090 46.209 45.100 0.032 0.000 0.775 340 G HN 1.513 nan 8.290 nan 0.000 0.501 341 K N 0.381 120.808 120.400 0.045 0.000 2.489 341 K HA 0.186 4.506 4.320 -0.000 0.000 0.278 341 K C 0.406 177.062 176.600 0.094 0.000 1.000 341 K CA -0.383 55.939 56.287 0.058 0.000 1.012 341 K CB 0.193 32.712 32.500 0.032 0.000 0.903 341 K HN 0.458 nan 8.250 nan 0.000 0.485 342 H N 3.287 122.356 119.070 -0.001 0.000 2.472 342 H HA 0.275 4.831 4.556 -0.000 0.000 0.335 342 H C -1.162 174.166 175.328 0.000 0.000 1.136 342 H CA -0.782 55.265 56.048 -0.002 0.000 1.264 342 H CB 1.024 30.784 29.762 -0.004 0.000 1.486 342 H HN 0.594 nan 8.280 nan 0.000 0.517 343 C N 4.674 123.620 119.300 -0.590 0.000 2.301 343 C HA 0.178 4.638 4.460 -0.000 0.000 0.313 343 C C 0.514 175.171 174.990 -0.555 0.000 1.121 343 C CA -0.815 57.965 59.018 -0.396 0.000 1.507 343 C CB -0.859 26.753 27.740 -0.214 0.000 1.975 343 C HN 0.751 nan 8.230 nan 0.000 0.425 344 S N 2.187 117.675 115.700 -0.354 0.000 2.572 344 S HA 0.241 4.711 4.470 -0.000 0.000 0.279 344 S C 1.075 175.623 174.600 -0.086 0.000 1.341 344 S CA -0.462 57.645 58.200 -0.156 0.000 1.043 344 S CB 0.859 64.069 63.200 0.017 0.000 0.887 344 S HN 0.496 nan 8.310 nan 0.000 0.516 345 V N 1.938 121.828 119.914 -0.040 0.000 2.332 345 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 345 V C 2.234 178.331 176.094 0.006 0.000 1.055 345 V CA 2.248 64.536 62.300 -0.021 0.000 1.038 345 V CB -1.083 30.735 31.823 -0.008 0.000 0.651 345 V HN 0.855 nan 8.190 nan 0.000 0.450 346 D N -0.365 120.045 120.400 0.016 0.000 2.106 346 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 346 D C 2.204 178.540 176.300 0.060 0.000 0.997 346 D CA 1.785 55.804 54.000 0.032 0.000 0.834 346 D CB -0.309 40.499 40.800 0.013 0.000 0.956 346 D HN 0.442 nan 8.370 nan 0.000 0.448 347 Q N 0.228 120.051 119.800 0.038 0.000 2.061 347 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 347 Q C 2.248 178.316 176.000 0.114 0.000 0.984 347 Q CA 1.139 56.987 55.803 0.075 0.000 0.846 347 Q CB -0.436 28.317 28.738 0.024 0.000 0.902 347 Q HN 0.325 nan 8.270 nan 0.000 0.421 348 L N -0.837 120.413 121.223 0.045 0.000 2.046 348 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 348 L C 2.301 179.200 176.870 0.048 0.000 1.077 348 L CA 0.868 55.725 54.840 0.030 0.000 0.747 348 L CB -0.416 41.636 42.059 -0.012 0.000 0.896 348 L HN 0.344 nan 8.230 nan 0.000 0.432 349 M N -1.301 118.337 119.600 0.062 0.000 2.229 349 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 349 M C 2.260 178.620 176.300 0.100 0.000 1.063 349 M CA 1.606 56.945 55.300 0.064 0.000 1.114 349 M CB -1.017 31.621 32.600 0.063 0.000 1.387 349 M HN 0.195 nan 8.290 nan 0.000 0.420 350 F N 1.457 121.404 119.950 -0.006 0.000 2.128 350 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 350 F C 1.904 177.703 175.800 -0.001 0.000 1.100 350 F CA 1.502 59.501 58.000 -0.003 0.000 1.260 350 F CB -0.578 38.420 39.000 -0.005 0.000 1.009 350 F HN 0.253 nan 8.300 nan 0.000 0.476 351 N N -0.090 118.601 118.700 -0.016 0.000 2.289 351 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 351 N C 1.780 177.211 175.510 -0.131 0.000 1.016 351 N CA 1.247 54.228 53.050 -0.115 0.000 0.872 351 N CB -0.196 38.298 38.487 0.012 0.000 0.973 351 N HN 0.365 nan 8.380 nan 0.000 0.433 352 M N -0.019 119.537 119.600 -0.075 0.000 2.492 352 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 352 M C 2.028 178.279 176.300 -0.081 0.000 1.090 352 M CA 0.470 55.743 55.300 -0.045 0.000 1.110 352 M CB 0.111 32.706 32.600 -0.009 0.000 1.407 352 M HN 0.217 nan 8.290 nan 0.000 0.470 353 A N 0.135 122.859 122.820 -0.160 0.000 1.984 353 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 353 A C 1.867 179.322 177.584 -0.214 0.000 1.173 353 A CA 0.410 52.348 52.037 -0.165 0.000 0.673 353 A CB -0.564 18.332 19.000 -0.172 0.000 0.830 353 A HN 0.408 nan 8.150 nan 0.000 0.453 354 L N 0.386 121.408 121.223 -0.335 0.000 2.661 354 L HA -0.150 4.190 4.340 -0.000 0.000 0.236 354 L C 0.608 177.389 176.870 -0.149 0.000 1.176 354 L CA 0.777 55.451 54.840 -0.278 0.000 0.836 354 L CB -0.314 41.564 42.059 -0.301 0.000 0.960 354 L HN 0.317 nan 8.230 nan 0.000 0.455 355 D N 0.602 120.936 120.400 -0.110 0.000 2.767 355 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 355 D C 0.382 176.656 176.300 -0.042 0.000 1.187 355 D CA -0.455 53.513 54.000 -0.054 0.000 0.999 355 D CB 0.118 40.910 40.800 -0.012 0.000 1.042 355 D HN -0.142 nan 8.370 nan 0.000 0.510 361 P HA 0.283 nan 4.420 nan 0.000 0.245 361 P C 0.003 177.317 177.300 0.023 0.000 1.203 361 P CA 0.596 63.709 63.100 0.022 0.000 0.792 361 P CB 0.640 32.352 31.700 0.020 0.000 0.997 362 K N -0.453 119.961 120.400 0.023 0.000 2.482 362 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 362 K C -0.807 175.807 176.600 0.024 0.000 0.969 362 K CA -0.835 55.467 56.287 0.026 0.000 0.842 362 K CB 1.995 34.512 32.500 0.028 0.000 1.359 362 K HN -0.348 nan 8.250 nan 0.000 0.441 363 K N 1.222 121.639 120.400 0.028 0.000 2.318 363 K HA 0.382 4.702 4.320 -0.000 0.000 0.249 363 K C -1.160 175.462 176.600 0.036 0.000 0.942 363 K CA -0.671 55.632 56.287 0.027 0.000 0.808 363 K CB 1.535 34.049 32.500 0.024 0.000 1.189 363 K HN 0.278 nan 8.250 nan 0.000 0.428 364 K N 2.404 122.827 120.400 0.038 0.000 2.211 364 K HA 0.522 4.842 4.320 -0.000 0.000 0.275 364 K C -0.444 176.192 176.600 0.060 0.000 1.024 364 K CA -0.277 56.039 56.287 0.050 0.000 0.887 364 K CB 0.709 33.235 32.500 0.044 0.000 1.084 364 K HN 0.446 nan 8.250 nan 0.000 0.463 365 I N 1.682 122.298 120.570 0.077 0.000 2.769 365 I HA 0.211 4.381 4.170 -0.000 0.000 0.298 365 I C -0.502 175.697 176.117 0.137 0.000 1.128 365 I CA -1.434 59.925 61.300 0.098 0.000 1.031 365 I CB 2.295 40.347 38.000 0.087 0.000 1.235 365 I HN 0.150 nan 8.210 nan 0.000 0.423 366 V N 5.760 125.790 119.914 0.193 0.000 2.427 366 V HA 0.257 4.377 4.120 -0.000 0.000 0.268 366 V C 0.157 176.417 176.094 0.277 0.000 1.046 366 V CA -0.113 62.328 62.300 0.236 0.000 0.970 366 V CB 0.303 32.316 31.823 0.318 0.000 1.001 366 V HN 0.380 nan 8.190 nan 0.000 0.476 367 L N 6.073 127.397 121.223 0.168 0.000 2.331 367 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 367 L C -0.421 176.462 176.870 0.022 0.000 1.022 367 L CA -0.601 54.305 54.840 0.110 0.000 0.812 367 L CB 1.750 43.823 42.059 0.023 0.000 1.257 367 L HN 0.403 nan 8.230 nan 0.000 0.435 368 L N 1.300 122.487 121.223 -0.059 0.000 2.322 368 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 368 L C 0.914 177.743 176.870 -0.068 0.000 1.014 368 L CA -0.276 54.474 54.840 -0.151 0.000 0.815 368 L CB 2.080 43.917 42.059 -0.369 0.000 1.247 368 L HN 0.775 nan 8.230 nan 0.000 0.421 369 S N 1.072 116.761 115.700 -0.018 0.000 2.503 369 S HA 0.476 4.946 4.470 -0.000 0.000 0.217 369 S C 0.474 175.048 174.600 -0.044 0.000 0.999 369 S CA 0.200 58.407 58.200 0.012 0.000 0.914 369 S CB 0.435 63.702 63.200 0.111 0.000 0.782 369 S HN 0.739 nan 8.310 nan 0.000 0.520 370 A N 0.375 123.138 122.820 -0.095 0.000 2.569 370 A HA 0.532 4.852 4.320 -0.000 0.000 0.292 370 A C -1.006 176.458 177.584 -0.199 0.000 1.032 370 A CA -1.022 50.940 52.037 -0.125 0.000 0.669 370 A CB -0.020 18.926 19.000 -0.090 0.000 1.290 370 A HN 0.291 nan 8.150 nan 0.000 0.422 371 I N 1.797 122.219 120.570 -0.247 0.000 2.742 371 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 371 I C 1.581 177.546 176.117 -0.254 0.000 1.186 371 I CA 2.156 63.243 61.300 -0.356 0.000 1.417 371 I CB 0.174 37.867 38.000 -0.512 0.000 1.377 371 I HN 1.585 nan 8.210 nan 0.000 0.556 372 G N 4.120 112.770 108.800 -0.250 0.000 2.217 372 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 372 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 372 G C 0.378 175.193 174.900 -0.140 0.000 0.990 372 G CA 0.068 45.073 45.100 -0.159 0.000 0.627 372 G HN 0.549 nan 8.290 nan 0.000 0.522 373 T N 3.223 117.684 114.554 -0.154 0.000 2.864 373 T HA 0.567 4.917 4.350 -0.000 0.000 0.310 373 T C -2.749 171.883 174.700 -0.113 0.000 1.040 373 T CA -0.914 61.121 62.100 -0.108 0.000 0.977 373 T CB 2.726 71.549 68.868 -0.076 0.000 0.976 373 T HN 0.058 nan 8.240 nan 0.000 0.459 374 P HA 0.131 nan 4.420 nan 0.000 0.271 374 P C 0.169 177.476 177.300 0.011 0.000 1.216 374 P CA -0.484 62.573 63.100 -0.072 0.000 0.776 374 P CB 0.627 32.293 31.700 -0.057 0.000 0.881 375 Y N 3.364 123.616 120.300 -0.081 0.000 2.049 375 Y HA -0.136 4.414 4.550 -0.000 0.000 0.277 375 Y C 0.748 176.628 175.900 -0.033 0.000 1.143 375 Y CA 1.732 59.803 58.100 -0.049 0.000 1.115 375 Y CB -0.058 38.382 38.460 -0.033 0.000 0.975 375 Y HN 0.372 nan 8.280 nan 0.000 0.487 376 E N -1.122 119.014 120.200 -0.107 0.000 2.249 376 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 376 E C 0.106 176.668 176.600 -0.064 0.000 0.950 376 E CA 0.135 56.422 56.400 -0.188 0.000 0.827 376 E CB 1.571 31.202 29.700 -0.115 0.000 1.220 376 E HN 0.212 nan 8.360 nan 0.000 0.411 377 T N -0.453 114.064 114.554 -0.062 0.000 3.393 377 T HA 0.210 4.560 4.350 -0.000 0.000 0.248 377 T C 0.143 174.840 174.700 -0.006 0.000 0.992 377 T CA -0.285 61.800 62.100 -0.025 0.000 0.929 377 T CB -0.558 68.294 68.868 -0.027 0.000 1.065 377 T HN 0.506 nan 8.240 nan 0.000 0.597 378 R N -1.755 118.749 120.500 0.007 0.000 2.855 378 R HA 0.664 5.004 4.340 -0.000 0.000 0.274 378 R C -1.565 174.767 176.300 0.053 0.000 0.997 378 R CA -1.119 54.996 56.100 0.024 0.000 0.856 378 R CB 0.247 30.554 30.300 0.013 0.000 1.378 378 R HN 0.015 nan 8.270 nan 0.000 0.462 379 A N 1.526 124.381 122.820 0.059 0.000 2.444 379 A HA 0.419 4.739 4.320 -0.000 0.000 0.273 379 A C -0.248 177.388 177.584 0.087 0.000 1.136 379 A CA -0.273 51.813 52.037 0.082 0.000 0.799 379 A CB -0.016 19.026 19.000 0.070 0.000 1.081 379 A HN 0.555 nan 8.150 nan 0.000 0.509 380 S N 1.286 117.059 115.700 0.123 0.000 2.580 380 S HA 0.344 4.814 4.470 -0.000 0.000 0.274 380 S C 0.301 174.961 174.600 0.100 0.000 1.329 380 S CA -0.685 57.600 58.200 0.142 0.000 1.036 380 S CB 1.139 64.483 63.200 0.240 0.000 0.919 380 S HN 0.564 nan 8.310 nan 0.000 0.515 381 V N 3.133 123.099 119.914 0.088 0.000 2.488 381 V HA 0.307 4.427 4.120 -0.000 0.000 0.277 381 V C 0.021 176.151 176.094 0.060 0.000 1.046 381 V CA -0.305 62.033 62.300 0.064 0.000 0.986 381 V CB 0.449 32.303 31.823 0.052 0.000 0.989 381 V HN 0.643 nan 8.190 nan 0.000 0.475 382 V N 3.545 123.490 119.914 0.051 0.000 2.735 382 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 382 V C 0.363 176.481 176.094 0.041 0.000 1.061 382 V CA -0.776 61.551 62.300 0.046 0.000 0.913 382 V CB 1.990 33.842 31.823 0.048 0.000 1.005 382 V HN 1.010 nan 8.190 nan 0.000 0.428 383 A N 2.588 125.433 122.820 0.042 0.000 2.388 383 A HA 0.349 4.669 4.320 -0.000 0.000 0.257 383 A C 0.988 178.595 177.584 0.038 0.000 1.095 383 A CA -0.079 51.981 52.037 0.039 0.000 0.791 383 A CB -0.224 18.800 19.000 0.040 0.000 1.029 383 A HN 0.985 nan 8.150 nan 0.000 0.489 384 N N 0.836 119.555 118.700 0.031 0.000 2.036 384 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 384 N C 1.523 177.046 175.510 0.022 0.000 1.037 384 N CA 1.605 54.671 53.050 0.026 0.000 0.855 384 N CB -0.110 38.392 38.487 0.026 0.000 1.033 384 N HN 0.862 nan 8.380 nan 0.000 0.423 385 E N 1.465 121.680 120.200 0.025 0.000 2.130 385 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 385 E C 0.816 177.425 176.600 0.015 0.000 0.998 385 E CA 1.596 58.008 56.400 0.020 0.000 0.806 385 E CB -0.642 29.075 29.700 0.028 0.000 0.738 385 E HN 0.457 nan 8.360 nan 0.000 0.459 386 D N 0.778 121.208 120.400 0.050 0.000 2.219 386 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 386 D C 2.067 178.365 176.300 -0.005 0.000 0.970 386 D CA 0.919 54.968 54.000 0.082 0.000 0.851 386 D CB -0.024 40.887 40.800 0.184 0.000 0.943 386 D HN 0.252 nan 8.370 nan 0.000 0.488 387 I N 0.163 120.735 120.570 0.004 0.000 2.277 387 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 387 I C 2.185 178.278 176.117 -0.041 0.000 1.094 387 I CA 0.631 61.925 61.300 -0.011 0.000 1.393 387 I CB -0.148 37.855 38.000 0.006 0.000 1.078 387 I HN -0.124 nan 8.210 nan 0.000 0.417 388 R N 0.683 121.163 120.500 -0.033 0.000 2.211 388 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 388 R C 2.315 178.576 176.300 -0.066 0.000 1.144 388 R CA 1.643 57.722 56.100 -0.036 0.000 0.992 388 R CB -0.413 29.877 30.300 -0.018 0.000 0.869 388 R HN 0.452 nan 8.270 nan 0.000 0.462 389 V N -1.417 118.426 119.914 -0.118 0.000 2.427 389 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 389 V C 2.146 178.148 176.094 -0.154 0.000 1.051 389 V CA 1.657 63.855 62.300 -0.170 0.000 1.048 389 V CB -0.754 30.864 31.823 -0.342 0.000 0.666 389 V HN 0.167 nan 8.190 nan 0.000 0.456 390 V N -2.484 117.342 119.914 -0.148 0.000 2.871 390 V HA 0.021 4.141 4.120 -0.000 0.000 0.256 390 V C 2.432 178.489 176.094 -0.062 0.000 1.082 390 V CA 1.207 63.450 62.300 -0.096 0.000 1.105 390 V CB -0.952 30.829 31.823 -0.070 0.000 0.713 390 V HN 0.416 nan 8.190 nan 0.000 0.473 391 L N 0.796 121.984 121.223 -0.058 0.000 2.313 391 L HA 0.409 4.749 4.340 -0.000 0.000 0.214 391 L C 1.795 178.644 176.870 -0.036 0.000 1.119 391 L CA 0.804 55.616 54.840 -0.046 0.000 0.809 391 L CB -1.338 40.696 42.059 -0.042 0.000 0.933 391 L HN 0.462 nan 8.230 nan 0.000 0.449 392 A N 0.000 122.799 122.820 -0.035 0.000 2.254 392 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 392 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 392 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486