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 2vqb_1_B DATA FIRST_RESID 8 DATA SEQUENCE TRIAILGAGP SGMAQLRAFQ SAQEKGAEIP ELVCFEKQAD WGGQWNYTWR DATA SEQUENCE TGLDENGEPV HSSMYRYLWS NGPKECLEFA DYTFDEHFGK PIASYPPREV DATA SEQUENCE LWDYIKGRVE KAGVRKYIRF NTAVRHVEFN EDSQTFTVTV QDHTTDTIYS DATA SEQUENCE AAFDYVVCCT GHFSTPYVPE FEGFEKFGGR ILHAHDFRDA LEFKDKTVLL DATA SEQUENCE VGSSYSAEDI GSQCYKYGAK KLISCYRTAP MGYKWPENWD ERPNLVRVDT DATA SEQUENCE ENAYFADGSS EKVDAIILCT GYIHHFPFLN DDLRLVTNNR LWPLNLYKGV DATA SEQUENCE VWEDNPKFFY IGMQDQWYSF NMFDAQAWYA RDVIMGRLPL PSKEEMKADS DATA SEQUENCE MAWREKELTL VTAEEMYTYQ GDYIQNLIDM TDYPSFDIPA TNKTFLEWKH DATA SEQUENCE HKKENIMTFR DHSYRSLMTG TMAPKHHTPW IDALDDSLEA YLS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.731 174.700 0.051 0.000 1.109 8 T CA 0.000 62.132 62.100 0.053 0.000 1.349 8 T CB 0.000 68.924 68.868 0.094 0.000 0.612 9 R N 4.211 124.773 120.500 0.102 0.000 2.628 9 R HA 0.778 5.118 4.340 0.000 0.000 0.288 9 R C -1.020 175.456 176.300 0.294 0.000 0.980 9 R CA -0.911 55.270 56.100 0.135 0.000 0.891 9 R CB 1.014 31.356 30.300 0.071 0.000 1.188 9 R HN 0.537 nan 8.270 nan 0.000 0.450 10 I N 2.765 123.442 120.570 0.179 0.000 2.465 10 I HA 0.445 4.615 4.170 0.000 0.000 0.291 10 I C -0.159 175.831 176.117 -0.212 0.000 1.014 10 I CA -0.895 60.418 61.300 0.022 0.000 1.093 10 I CB 1.552 39.397 38.000 -0.257 0.000 1.267 10 I HN 0.684 nan 8.210 nan 0.000 0.431 11 A N 7.692 130.184 122.820 -0.545 0.000 2.276 11 A HA 0.808 5.128 4.320 0.000 0.000 0.316 11 A C -0.392 176.896 177.584 -0.493 0.000 1.229 11 A CA -0.406 51.099 52.037 -0.886 0.000 0.851 11 A CB 0.509 18.709 19.000 -1.333 0.000 1.165 11 A HN 0.652 nan 8.150 nan 0.000 0.513 12 I N 3.347 123.673 120.570 -0.406 0.000 2.389 12 I HA 0.255 4.425 4.170 0.000 0.000 0.288 12 I C -0.766 175.216 176.117 -0.224 0.000 0.999 12 I CA -0.260 60.863 61.300 -0.295 0.000 1.129 12 I CB 1.597 39.448 38.000 -0.248 0.000 1.288 12 I HN 0.500 nan 8.210 nan 0.000 0.444 13 L N 6.786 127.883 121.223 -0.210 0.000 2.259 13 L HA 0.765 5.105 4.340 0.000 0.000 0.288 13 L C 0.477 177.267 176.870 -0.133 0.000 1.051 13 L CA -0.521 54.216 54.840 -0.172 0.000 0.824 13 L CB 0.652 42.554 42.059 -0.262 0.000 1.206 13 L HN 0.874 nan 8.230 nan 0.000 0.429 14 G N 2.503 111.236 108.800 -0.111 0.000 2.911 14 G HA2 0.136 4.096 3.960 0.000 0.000 0.686 14 G HA3 0.136 4.096 3.960 0.000 0.000 0.686 14 G C -0.349 174.515 174.900 -0.061 0.000 1.136 14 G CA -0.335 44.712 45.100 -0.090 0.000 0.764 14 G HN 0.858 nan 8.290 nan 0.000 0.626 15 A N 1.398 124.215 122.820 -0.005 0.000 2.793 15 A HA 0.793 5.113 4.320 0.000 0.000 0.301 15 A C 1.333 179.013 177.584 0.160 0.000 1.172 15 A CA 1.123 53.216 52.037 0.095 0.000 0.973 15 A CB -0.193 18.910 19.000 0.170 0.000 1.164 15 A HN 2.184 nan 8.150 nan 0.000 0.542 16 G N 0.092 108.941 108.800 0.081 0.000 2.516 16 G HA2 0.396 4.356 3.960 0.000 0.000 0.276 16 G HA3 0.396 4.356 3.960 0.000 0.000 0.276 16 G C -1.167 173.767 174.900 0.058 0.000 1.390 16 G CA -0.946 44.226 45.100 0.119 0.000 1.050 16 G HN 0.111 nan 8.290 nan 0.000 0.519 17 P HA -0.144 nan 4.420 nan 0.000 0.218 17 P C 2.202 179.515 177.300 0.022 0.000 1.154 17 P CA 2.086 65.190 63.100 0.007 0.000 0.872 17 P CB 0.098 31.889 31.700 0.151 0.000 0.790 18 S N -0.902 114.743 115.700 -0.091 0.000 2.357 18 S HA -0.060 4.410 4.470 0.000 0.000 0.221 18 S C 2.220 176.788 174.600 -0.054 0.000 1.031 18 S CA 1.417 59.550 58.200 -0.112 0.000 0.982 18 S CB -1.514 61.517 63.200 -0.282 0.000 0.853 18 S HN 0.268 nan 8.310 nan 0.000 0.458 19 G N 1.876 110.640 108.800 -0.059 0.000 2.491 19 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 19 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 19 G C 1.410 176.280 174.900 -0.050 0.000 1.180 19 G CA 1.240 46.306 45.100 -0.056 0.000 0.774 19 G HN 0.389 nan 8.290 nan 0.000 0.562 20 M N 0.880 120.448 119.600 -0.054 0.000 2.082 20 M HA -0.095 4.385 4.480 0.000 0.000 0.258 20 M C 3.034 179.252 176.300 -0.136 0.000 1.069 20 M CA 1.724 56.947 55.300 -0.128 0.000 1.102 20 M CB -0.308 32.133 32.600 -0.264 0.000 1.336 20 M HN 0.316 nan 8.290 nan 0.000 0.404 21 A N -0.587 122.189 122.820 -0.074 0.000 1.908 21 A HA -0.259 4.061 4.320 0.000 0.000 0.218 21 A C 2.000 179.560 177.584 -0.039 0.000 1.181 21 A CA 2.066 54.107 52.037 0.006 0.000 0.627 21 A CB -0.755 18.339 19.000 0.157 0.000 0.818 21 A HN 0.488 nan 8.150 nan 0.000 0.445 22 Q N -0.189 119.568 119.800 -0.071 0.000 2.079 22 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 22 Q C 1.902 177.829 176.000 -0.122 0.000 0.974 22 Q CA 1.590 57.314 55.803 -0.132 0.000 0.840 22 Q CB -0.468 28.209 28.738 -0.102 0.000 0.898 22 Q HN 0.664 nan 8.270 nan 0.000 0.430 23 L N -0.088 121.084 121.223 -0.084 0.000 1.989 23 L HA -0.222 4.118 4.340 0.000 0.000 0.211 23 L C 2.556 179.355 176.870 -0.119 0.000 1.071 23 L CA 1.580 56.375 54.840 -0.074 0.000 0.749 23 L CB -0.497 41.550 42.059 -0.021 0.000 0.890 23 L HN 0.191 nan 8.230 nan 0.000 0.431 24 R N 0.692 121.097 120.500 -0.158 0.000 2.096 24 R HA -0.190 4.150 4.340 0.000 0.000 0.240 24 R C 2.170 178.230 176.300 -0.399 0.000 1.139 24 R CA 1.918 57.901 56.100 -0.195 0.000 0.952 24 R CB -0.879 29.326 30.300 -0.159 0.000 0.854 24 R HN 0.350 nan 8.270 nan 0.000 0.436 25 A N -0.350 122.042 122.820 -0.713 0.000 1.873 25 A HA -0.157 4.163 4.320 0.000 0.000 0.218 25 A C 2.205 179.228 177.584 -0.936 0.000 1.193 25 A CA 1.778 52.948 52.037 -1.445 0.000 0.629 25 A CB -0.969 17.163 19.000 -1.448 0.000 0.826 25 A HN 0.393 nan 8.150 nan 0.000 0.447 26 F N -0.087 119.538 119.950 -0.541 0.000 2.126 26 F HA -0.195 4.332 4.527 0.000 0.000 0.299 26 F C 2.699 178.312 175.800 -0.312 0.000 1.096 26 F CA 1.810 59.563 58.000 -0.410 0.000 1.255 26 F CB -0.381 38.383 39.000 -0.393 0.000 0.997 26 F HN 0.300 nan 8.300 nan 0.000 0.479 27 Q N 0.120 119.864 119.800 -0.093 0.000 2.124 27 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 27 Q C 2.201 178.156 176.000 -0.075 0.000 0.977 27 Q CA 1.720 57.494 55.803 -0.048 0.000 0.850 27 Q CB -0.279 28.450 28.738 -0.015 0.000 0.901 27 Q HN 0.319 nan 8.270 nan 0.000 0.429 28 S N 0.217 115.825 115.700 -0.153 0.000 2.402 28 S HA -0.032 4.438 4.470 0.000 0.000 0.229 28 S C 1.842 176.390 174.600 -0.087 0.000 1.021 28 S CA 0.885 59.032 58.200 -0.089 0.000 0.974 28 S CB -0.130 63.045 63.200 -0.041 0.000 0.800 28 S HN 0.548 nan 8.310 nan 0.000 0.484 29 A N 0.855 123.576 122.820 -0.165 0.000 1.968 29 A HA -0.082 4.238 4.320 0.000 0.000 0.217 29 A C 2.035 179.589 177.584 -0.050 0.000 1.169 29 A CA 1.213 53.180 52.037 -0.117 0.000 0.638 29 A CB -0.483 18.411 19.000 -0.176 0.000 0.812 29 A HN 0.536 nan 8.150 nan 0.000 0.446 30 Q N -0.623 119.156 119.800 -0.036 0.000 2.083 30 Q HA -0.214 4.126 4.340 0.000 0.000 0.198 30 Q C 1.981 177.978 176.000 -0.004 0.000 0.969 30 Q CA 1.693 57.490 55.803 -0.009 0.000 0.838 30 Q CB -0.113 28.628 28.738 0.004 0.000 0.900 30 Q HN 0.609 nan 8.270 nan 0.000 0.436 31 E N 1.004 121.201 120.200 -0.006 0.000 2.118 31 E HA -0.170 4.180 4.350 0.000 0.000 0.195 31 E C 1.182 177.785 176.600 0.006 0.000 0.992 31 E CA 1.463 57.865 56.400 0.004 0.000 0.804 31 E CB 0.081 29.784 29.700 0.006 0.000 0.741 31 E HN 0.226 nan 8.360 nan 0.000 0.458 32 K N -1.436 118.967 120.400 0.005 0.000 2.487 32 K HA 0.137 4.457 4.320 0.000 0.000 0.192 32 K C 0.761 177.365 176.600 0.006 0.000 1.027 32 K CA 0.514 56.807 56.287 0.010 0.000 1.054 32 K CB 0.322 32.831 32.500 0.015 0.000 0.824 32 K HN 0.301 nan 8.250 nan 0.000 0.510 33 G N 0.617 109.418 108.800 0.002 0.000 2.148 33 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 33 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 33 G C 0.130 175.031 174.900 0.001 0.000 0.993 33 G CA -0.088 45.013 45.100 0.003 0.000 0.661 33 G HN 0.421 nan 8.290 nan 0.000 0.518 34 A N -0.207 122.611 122.820 -0.003 0.000 2.304 34 A HA 0.688 5.008 4.320 0.000 0.000 0.271 34 A C 0.404 177.986 177.584 -0.002 0.000 1.091 34 A CA 0.049 52.084 52.037 -0.004 0.000 0.812 34 A CB 0.544 19.536 19.000 -0.012 0.000 1.056 34 A HN 0.409 nan 8.150 nan 0.000 0.489 35 E N 0.618 120.817 120.200 -0.001 0.000 2.167 35 E HA 0.432 4.782 4.350 0.000 0.000 0.284 35 E C -0.508 176.089 176.600 -0.004 0.000 1.016 35 E CA -0.231 56.168 56.400 -0.002 0.000 0.817 35 E CB 0.475 30.175 29.700 -0.001 0.000 1.080 35 E HN 0.555 nan 8.360 nan 0.000 0.397 36 I N 1.389 121.950 120.570 -0.015 0.000 2.793 36 I HA 0.620 4.790 4.170 0.000 0.000 0.313 36 I C -2.299 173.755 176.117 -0.106 0.000 0.998 36 I CA -2.504 58.776 61.300 -0.033 0.000 1.140 36 I CB 0.850 38.836 38.000 -0.023 0.000 1.327 36 I HN 0.291 nan 8.210 nan 0.000 0.491 37 P HA 0.188 nan 4.420 nan 0.000 0.277 37 P C -0.981 176.160 177.300 -0.266 0.000 1.276 37 P CA -0.414 62.563 63.100 -0.205 0.000 0.788 37 P CB 0.368 31.916 31.700 -0.253 0.000 1.114 38 E N 0.042 120.138 120.200 -0.172 0.000 2.343 38 E HA 0.327 4.678 4.350 0.000 0.000 0.269 38 E C -0.478 175.980 176.600 -0.236 0.000 1.047 38 E CA -0.240 56.072 56.400 -0.146 0.000 0.874 38 E CB 0.526 30.198 29.700 -0.047 0.000 1.033 38 E HN 0.307 nan 8.360 nan 0.000 0.409 39 L N 1.365 122.424 121.223 -0.273 0.000 2.386 39 L HA 0.520 4.860 4.340 0.000 0.000 0.271 39 L C -0.742 176.032 176.870 -0.160 0.000 0.993 39 L CA -1.041 53.570 54.840 -0.382 0.000 0.819 39 L CB 1.947 43.513 42.059 -0.822 0.000 1.294 39 L HN 0.153 nan 8.230 nan 0.000 0.414 40 V N 1.442 121.239 119.914 -0.194 0.000 2.525 40 V HA 0.327 4.447 4.120 0.000 0.000 0.299 40 V C -0.725 175.035 176.094 -0.557 0.000 1.034 40 V CA -0.610 61.507 62.300 -0.304 0.000 0.863 40 V CB 2.089 33.788 31.823 -0.206 0.000 0.999 40 V HN 0.924 nan 8.190 nan 0.000 0.423 41 C N 6.477 125.459 119.300 -0.530 0.000 2.322 41 C HA 0.794 5.254 4.460 0.000 0.000 0.324 41 C C -0.593 174.034 174.990 -0.605 0.000 1.284 41 C CA -0.569 58.157 59.018 -0.487 0.000 1.606 41 C CB -0.347 27.223 27.740 -0.284 0.000 2.251 41 C HN 0.681 nan 8.230 nan 0.000 0.502 42 F N 4.063 123.867 119.950 -0.242 0.000 2.420 42 F HA 0.599 5.126 4.527 0.000 0.000 0.342 42 F C 0.254 175.913 175.800 -0.235 0.000 1.113 42 F CA -0.175 57.687 58.000 -0.230 0.000 1.059 42 F CB 1.386 40.250 39.000 -0.227 0.000 1.128 42 F HN 0.607 nan 8.300 nan 0.000 0.475 43 E N 2.223 122.398 120.200 -0.041 0.000 2.275 43 E HA 0.289 4.639 4.350 0.000 0.000 0.270 43 E C -0.057 176.583 176.600 0.067 0.000 0.882 43 E CA -0.809 55.572 56.400 -0.033 0.000 0.758 43 E CB 1.438 31.082 29.700 -0.094 0.000 1.195 43 E HN 0.584 nan 8.360 nan 0.000 0.419 44 K N 2.752 123.187 120.400 0.058 0.000 2.296 44 K HA 0.106 4.426 4.320 0.000 0.000 0.200 44 K C 0.350 177.032 176.600 0.136 0.000 1.048 44 K CA 0.383 56.730 56.287 0.099 0.000 0.966 44 K CB 0.235 32.777 32.500 0.069 0.000 0.754 44 K HN 0.460 nan 8.250 nan 0.000 0.466 45 Q N 0.058 119.948 119.800 0.150 0.000 2.316 45 Q HA 0.301 4.642 4.340 0.000 0.000 0.215 45 Q C 0.660 176.795 176.000 0.224 0.000 1.020 45 Q CA -0.074 55.822 55.803 0.155 0.000 0.970 45 Q CB 1.111 29.936 28.738 0.145 0.000 1.187 45 Q HN 0.326 nan 8.270 nan 0.000 0.546 46 A N 0.403 123.288 122.820 0.107 0.000 2.251 46 A HA 0.038 4.358 4.320 0.000 0.000 0.209 46 A C -0.100 177.319 177.584 -0.276 0.000 1.187 46 A CA 0.672 52.708 52.037 -0.001 0.000 0.823 46 A CB 0.202 19.194 19.000 -0.014 0.000 0.846 46 A HN 0.659 nan 8.150 nan 0.000 0.486 47 D N -2.403 117.921 120.400 -0.127 0.000 2.622 47 D HA 0.439 5.079 4.640 0.000 0.000 0.255 47 D C -1.171 175.349 176.300 0.367 0.000 1.246 47 D CA -0.535 53.317 54.000 -0.246 0.000 0.795 47 D CB 0.614 41.431 40.800 0.030 0.000 1.369 47 D HN 0.146 nan 8.370 nan 0.000 0.425 48 W N 1.121 122.627 121.300 0.344 0.000 2.332 48 W HA 0.687 5.347 4.660 0.000 0.000 0.351 48 W C 0.707 177.517 176.519 0.484 0.000 1.195 48 W CA -0.769 56.835 57.345 0.432 0.000 1.334 48 W CB -0.436 29.252 29.460 0.380 0.000 1.206 48 W HN 0.786 nan 8.180 nan 0.000 0.637 49 G N -0.985 108.161 108.800 0.577 0.000 2.367 49 G HA2 0.300 4.260 3.960 0.000 0.000 0.181 49 G HA3 0.300 4.260 3.960 0.000 0.000 0.181 49 G C 0.950 176.117 174.900 0.444 0.000 1.000 49 G CA 0.545 45.971 45.100 0.544 0.000 0.693 49 G HN 2.000 nan 8.290 nan 0.000 0.480 50 G N 0.396 109.393 108.800 0.327 0.000 2.591 50 G HA2 -0.318 3.642 3.960 0.000 0.000 0.298 50 G HA3 -0.318 3.642 3.960 0.000 0.000 0.298 50 G C 1.119 176.180 174.900 0.268 0.000 1.195 50 G CA 1.341 46.598 45.100 0.262 0.000 0.989 50 G HN 0.944 nan 8.290 nan 0.000 0.551 51 Q N -0.322 119.615 119.800 0.229 0.000 2.133 51 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 51 Q C 2.500 178.401 176.000 -0.166 0.000 0.991 51 Q CA 2.758 58.532 55.803 -0.048 0.000 0.867 51 Q CB -0.314 28.259 28.738 -0.275 0.000 0.911 51 Q HN 0.746 nan 8.270 nan 0.000 0.417 52 W N 1.173 122.518 121.300 0.075 0.000 2.848 52 W HA -0.033 4.627 4.660 0.000 0.000 0.241 52 W C 0.714 176.985 176.519 -0.413 0.000 1.289 52 W CA -0.131 57.211 57.345 -0.005 0.000 1.396 52 W CB -0.270 29.314 29.460 0.208 0.000 1.138 52 W HN 0.035 nan 8.180 nan 0.000 0.677 53 N N 0.958 119.514 118.700 -0.240 0.000 2.469 53 N HA -0.026 4.714 4.740 0.000 0.000 0.239 53 N C -0.913 174.396 175.510 -0.335 0.000 1.053 53 N CA -0.824 51.878 53.050 -0.580 0.000 0.937 53 N CB -0.118 38.263 38.487 -0.177 0.000 1.163 53 N HN 0.048 nan 8.380 nan 0.000 0.509 54 Y N 2.892 122.910 120.300 -0.471 0.000 2.497 54 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 54 Y C 0.303 176.092 175.900 -0.184 0.000 1.199 54 Y CA 0.599 58.544 58.100 -0.259 0.000 1.425 54 Y CB 0.644 38.989 38.460 -0.192 0.000 1.291 54 Y HN 0.403 nan 8.280 nan 0.000 0.562 55 T N 7.107 121.055 114.554 -1.011 0.000 2.912 55 T HA 0.176 4.526 4.350 0.000 0.000 0.299 55 T C 0.389 174.450 174.700 -1.064 0.000 1.052 55 T CA -0.548 61.049 62.100 -0.838 0.000 0.996 55 T CB 0.292 68.822 68.868 -0.563 0.000 1.070 55 T HN 0.848 nan 8.240 nan 0.000 0.465 56 W N 4.544 125.525 121.300 -0.533 0.000 2.595 56 W HA 0.133 4.793 4.660 0.000 0.000 0.257 56 W C 0.350 176.739 176.519 -0.216 0.000 1.267 56 W CA -0.456 56.716 57.345 -0.290 0.000 1.300 56 W CB -0.600 28.815 29.460 -0.075 0.000 1.120 56 W HN 0.464 nan 8.180 nan 0.000 0.618 57 R N 1.278 121.164 120.500 -1.024 0.000 2.774 57 R HA 0.383 4.723 4.340 0.000 0.000 0.269 57 R C -0.401 175.651 176.300 -0.413 0.000 1.068 57 R CA 0.402 55.941 56.100 -0.935 0.000 1.180 57 R CB 0.449 30.109 30.300 -1.066 0.000 1.077 57 R HN -0.264 nan 8.270 nan 0.000 0.513 58 T N -0.513 113.883 114.554 -0.263 0.000 2.993 58 T HA 0.444 4.794 4.350 0.000 0.000 0.312 58 T C 0.424 175.097 174.700 -0.045 0.000 1.115 58 T CA 0.379 62.413 62.100 -0.110 0.000 1.027 58 T CB 1.734 70.587 68.868 -0.025 0.000 1.116 58 T HN 0.858 nan 8.240 nan 0.000 0.464 59 G N 3.116 111.936 108.800 0.033 0.000 3.879 59 G HA2 -0.212 3.748 3.960 0.000 0.000 0.318 59 G HA3 -0.212 3.748 3.960 0.000 0.000 0.318 59 G C -0.772 174.149 174.900 0.036 0.000 1.344 59 G CA 0.276 45.413 45.100 0.062 0.000 1.024 59 G HN 0.723 nan 8.290 nan 0.000 0.681 60 L N 2.871 124.089 121.223 -0.008 0.000 2.346 60 L HA 0.623 4.963 4.340 0.000 0.000 0.276 60 L C 0.310 177.132 176.870 -0.080 0.000 1.006 60 L CA -0.406 54.420 54.840 -0.023 0.000 0.817 60 L CB 1.631 43.684 42.059 -0.011 0.000 1.272 60 L HN 0.825 nan 8.230 nan 0.000 0.421 61 D N 1.586 121.930 120.400 -0.093 0.000 2.440 61 D HA 0.046 4.686 4.640 0.000 0.000 0.269 61 D C 0.877 177.096 176.300 -0.135 0.000 1.249 61 D CA -0.239 53.670 54.000 -0.150 0.000 1.055 61 D CB 0.338 41.058 40.800 -0.133 0.000 1.104 61 D HN 0.611 nan 8.370 nan 0.000 0.561 62 E N -0.106 120.011 120.200 -0.138 0.000 2.333 62 E HA -0.229 4.121 4.350 0.000 0.000 0.198 62 E C 0.337 176.861 176.600 -0.125 0.000 1.007 62 E CA 1.060 57.404 56.400 -0.094 0.000 0.845 62 E CB -0.674 28.996 29.700 -0.051 0.000 0.766 62 E HN 0.587 nan 8.360 nan 0.000 0.507 63 N N -0.194 118.374 118.700 -0.219 0.000 2.282 63 N HA 0.182 4.922 4.740 0.000 0.000 0.185 63 N C 0.781 176.118 175.510 -0.289 0.000 1.099 63 N CA 0.399 53.204 53.050 -0.408 0.000 0.878 63 N CB 1.154 39.042 38.487 -0.998 0.000 0.993 63 N HN 0.330 nan 8.380 nan 0.000 0.481 64 G N 0.601 109.307 108.800 -0.157 0.000 2.144 64 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 64 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 64 G C -0.449 174.434 174.900 -0.029 0.000 0.988 64 G CA -0.408 44.652 45.100 -0.067 0.000 0.659 64 G HN 0.137 nan 8.290 nan 0.000 0.522 65 E N 0.928 121.103 120.200 -0.041 0.000 2.313 65 E HA 0.387 4.737 4.350 0.000 0.000 0.272 65 E C -2.352 174.270 176.600 0.036 0.000 1.038 65 E CA -2.062 54.355 56.400 0.030 0.000 0.863 65 E CB 0.679 30.413 29.700 0.056 0.000 1.060 65 E HN 0.112 nan 8.360 nan 0.000 0.402 66 P HA -0.086 nan 4.420 nan 0.000 0.263 66 P C -0.265 177.093 177.300 0.097 0.000 1.175 66 P CA 0.195 63.344 63.100 0.082 0.000 0.761 66 P CB 0.335 32.097 31.700 0.103 0.000 0.794 67 V N 3.749 123.722 119.914 0.098 0.000 2.529 67 V HA -0.066 4.054 4.120 0.000 0.000 0.292 67 V C 1.763 177.970 176.094 0.188 0.000 1.028 67 V CA 0.632 62.980 62.300 0.081 0.000 1.074 67 V CB 0.151 31.969 31.823 -0.008 0.000 0.958 67 V HN 0.682 nan 8.190 nan 0.000 0.481 68 H N 3.251 122.358 119.070 0.062 0.000 2.355 68 H HA 0.051 4.607 4.556 0.000 0.000 0.303 68 H C 1.722 177.113 175.328 0.104 0.000 1.061 68 H CA 1.459 57.566 56.048 0.097 0.000 1.368 68 H CB 0.296 30.089 29.762 0.053 0.000 1.412 68 H HN 0.638 nan 8.280 nan 0.000 0.523 69 S N -0.482 115.217 115.700 -0.002 0.000 2.531 69 S HA 0.060 4.530 4.470 0.000 0.000 0.279 69 S C 0.856 175.327 174.600 -0.215 0.000 1.305 69 S CA 0.030 58.160 58.200 -0.117 0.000 1.058 69 S CB 0.686 63.803 63.200 -0.140 0.000 0.899 69 S HN 0.461 nan 8.310 nan 0.000 0.493 70 S N 4.383 119.986 115.700 -0.162 0.000 2.556 70 S HA 0.257 4.727 4.470 0.000 0.000 0.216 70 S C 0.486 175.064 174.600 -0.036 0.000 0.970 70 S CA -0.160 57.997 58.200 -0.072 0.000 0.912 70 S CB -0.086 63.191 63.200 0.130 0.000 0.790 70 S HN 0.693 nan 8.310 nan 0.000 0.504 71 M N 2.136 121.650 119.600 -0.143 0.000 2.250 71 M HA 0.317 4.797 4.480 0.000 0.000 0.344 71 M C -0.530 175.798 176.300 0.047 0.000 1.150 71 M CA -0.215 54.968 55.300 -0.195 0.000 1.147 71 M CB 0.640 33.083 32.600 -0.262 0.000 1.498 71 M HN 0.312 nan 8.290 nan 0.000 0.461 72 Y N -0.931 119.477 120.300 0.180 0.000 2.598 72 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 72 Y C -0.244 175.615 175.900 -0.067 0.000 1.038 72 Y CA -1.802 56.389 58.100 0.151 0.000 1.100 72 Y CB 0.472 38.978 38.460 0.076 0.000 1.281 72 Y HN 0.402 nan 8.280 nan 0.000 0.488 73 R N 0.935 121.326 120.500 -0.182 0.000 2.638 73 R HA -0.080 4.260 4.340 0.000 0.000 0.268 73 R C -0.769 175.277 176.300 -0.424 0.000 1.006 73 R CA 0.542 56.201 56.100 -0.734 0.000 1.088 73 R CB -0.793 28.689 30.300 -1.364 0.000 0.950 73 R HN 1.056 nan 8.270 nan 0.000 0.419 74 Y N -2.999 117.395 120.300 0.156 0.000 4.929 74 Y HA -0.274 4.276 4.550 0.000 0.000 0.252 74 Y C 0.546 176.807 175.900 0.601 0.000 0.950 74 Y CA -0.074 58.246 58.100 0.367 0.000 1.935 74 Y CB -2.411 36.151 38.460 0.169 0.000 1.440 74 Y HN 0.584 nan 8.280 nan 0.000 0.567 75 L N 0.676 122.203 121.223 0.507 0.000 2.453 75 L HA 0.281 4.621 4.340 0.000 0.000 0.272 75 L C -0.156 177.122 176.870 0.681 0.000 1.182 75 L CA 0.323 55.409 54.840 0.410 0.000 0.858 75 L CB 0.277 42.238 42.059 -0.164 0.000 1.120 75 L HN 0.186 nan 8.230 nan 0.000 0.474 76 W N 3.089 124.560 121.300 0.285 0.000 2.936 76 W HA 0.373 5.033 4.660 0.000 0.000 0.338 76 W C 0.014 176.701 176.519 0.280 0.000 1.121 76 W CA -0.916 56.594 57.345 0.275 0.000 1.209 76 W CB 1.440 31.096 29.460 0.327 0.000 1.420 76 W HN 0.470 nan 8.180 nan 0.000 0.516 77 S N 1.530 117.511 115.700 0.469 0.000 2.643 77 S HA -0.156 4.314 4.470 0.000 0.000 0.310 77 S C 0.898 175.791 174.600 0.487 0.000 1.253 77 S CA 1.018 59.452 58.200 0.390 0.000 1.047 77 S CB -0.014 63.281 63.200 0.158 0.000 0.767 77 S HN 0.611 nan 8.310 nan 0.000 0.498 78 N N 2.976 121.911 118.700 0.391 0.000 2.203 78 N HA 0.303 5.043 4.740 0.000 0.000 0.207 78 N C 0.399 176.239 175.510 0.550 0.000 1.130 78 N CA -0.461 52.929 53.050 0.568 0.000 0.861 78 N CB 0.487 39.248 38.487 0.457 0.000 1.005 78 N HN 0.526 nan 8.380 nan 0.000 0.507 79 G N 0.515 109.364 108.800 0.082 0.000 2.733 79 G HA2 0.457 4.417 3.960 0.000 0.000 0.288 79 G HA3 0.457 4.417 3.960 0.000 0.000 0.288 79 G C -3.145 171.272 174.900 -0.804 0.000 1.373 79 G CA -1.656 43.102 45.100 -0.571 0.000 0.895 79 G HN -0.122 nan 8.290 nan 0.000 0.479 80 P HA 0.088 nan 4.420 nan 0.000 0.264 80 P C 0.919 177.731 177.300 -0.813 0.000 1.229 80 P CA -0.092 62.335 63.100 -1.120 0.000 0.780 80 P CB 1.116 32.040 31.700 -1.293 0.000 0.808 81 K N 4.582 124.561 120.400 -0.703 0.000 2.159 81 K HA -0.309 4.011 4.320 0.000 0.000 0.217 81 K C 1.240 177.593 176.600 -0.412 0.000 1.048 81 K CA 2.072 58.015 56.287 -0.573 0.000 0.941 81 K CB 0.022 32.066 32.500 -0.760 0.000 0.738 81 K HN 0.457 nan 8.250 nan 0.000 0.469 82 E N -0.365 119.581 120.200 -0.423 0.000 2.427 82 E HA -0.105 4.245 4.350 0.000 0.000 0.196 82 E C 1.969 178.369 176.600 -0.333 0.000 1.028 82 E CA 0.800 57.042 56.400 -0.264 0.000 0.864 82 E CB -0.424 29.157 29.700 -0.198 0.000 0.813 82 E HN 0.403 nan 8.360 nan 0.000 0.514 83 C N 1.481 120.453 119.300 -0.548 0.000 2.481 83 C HA 0.081 4.541 4.460 0.000 0.000 0.275 83 C C 2.002 176.750 174.990 -0.403 0.000 1.419 83 C CA 0.053 58.684 59.018 -0.645 0.000 1.773 83 C CB -0.699 26.287 27.740 -1.256 0.000 1.862 83 C HN 0.483 nan 8.230 nan 0.000 0.530 84 L N -0.649 120.352 121.223 -0.369 0.000 3.014 84 L HA 0.422 4.762 4.340 0.000 0.000 0.263 84 L C 0.225 176.941 176.870 -0.257 0.000 1.207 84 L CA 0.281 54.903 54.840 -0.364 0.000 1.017 84 L CB -0.854 40.781 42.059 -0.706 0.000 1.360 84 L HN 0.230 nan 8.230 nan 0.000 0.560 85 E N 1.525 121.622 120.200 -0.173 0.000 2.360 85 E HA 0.220 4.570 4.350 0.000 0.000 0.269 85 E C -0.896 175.555 176.600 -0.249 0.000 1.022 85 E CA -0.653 55.629 56.400 -0.197 0.000 0.887 85 E CB 0.674 30.354 29.700 -0.035 0.000 0.990 85 E HN 0.235 nan 8.360 nan 0.000 0.426 86 F N 2.483 122.430 119.950 -0.004 0.000 2.538 86 F HA 0.135 4.662 4.527 0.000 0.000 0.371 86 F C 1.286 176.997 175.800 -0.148 0.000 1.087 86 F CA -0.003 57.970 58.000 -0.044 0.000 1.250 86 F CB 0.692 39.671 39.000 -0.034 0.000 1.110 86 F HN 0.612 nan 8.300 nan 0.000 0.570 87 A N 2.017 124.804 122.820 -0.055 0.000 2.216 87 A HA -0.101 4.219 4.320 0.000 0.000 0.214 87 A C 1.507 178.954 177.584 -0.229 0.000 1.160 87 A CA 1.419 53.298 52.037 -0.263 0.000 0.725 87 A CB -0.680 18.047 19.000 -0.456 0.000 0.784 87 A HN 0.763 nan 8.150 nan 0.000 0.472 88 D N -3.705 116.622 120.400 -0.123 0.000 2.503 88 D HA 0.108 4.748 4.640 0.000 0.000 0.218 88 D C -0.406 175.948 176.300 0.091 0.000 1.183 88 D CA -0.243 53.710 54.000 -0.077 0.000 0.827 88 D CB -0.182 40.548 40.800 -0.117 0.000 1.034 88 D HN 0.307 nan 8.370 nan 0.000 0.510 89 Y N 1.482 121.766 120.300 -0.026 0.000 2.364 89 Y HA 0.214 4.764 4.550 0.000 0.000 0.326 89 Y C -0.523 175.430 175.900 0.089 0.000 1.178 89 Y CA -0.711 57.386 58.100 -0.004 0.000 1.422 89 Y CB 0.243 38.630 38.460 -0.122 0.000 1.178 89 Y HN -0.040 nan 8.280 nan 0.000 0.475 90 T N -0.272 114.199 114.554 -0.139 0.000 2.788 90 T HA 0.189 4.539 4.350 0.000 0.000 0.287 90 T C 0.975 175.603 174.700 -0.120 0.000 1.007 90 T CA -0.102 61.944 62.100 -0.090 0.000 1.005 90 T CB 0.616 69.460 68.868 -0.039 0.000 1.012 90 T HN 0.392 nan 8.240 nan 0.000 0.530 91 F N 0.685 120.649 119.950 0.023 0.000 2.171 91 F HA 0.009 4.536 4.527 0.000 0.000 0.300 91 F C 2.318 178.196 175.800 0.130 0.000 1.090 91 F CA 1.363 59.387 58.000 0.041 0.000 1.293 91 F CB -0.619 38.344 39.000 -0.063 0.000 1.013 91 F HN 0.548 nan 8.300 nan 0.000 0.486 92 D N 0.073 120.600 120.400 0.211 0.000 2.104 92 D HA -0.227 4.413 4.640 0.000 0.000 0.194 92 D C 2.154 178.478 176.300 0.039 0.000 0.994 92 D CA 1.465 55.538 54.000 0.122 0.000 0.830 92 D CB -0.590 40.249 40.800 0.066 0.000 0.959 92 D HN 0.386 nan 8.370 nan 0.000 0.452 93 E N -0.546 119.610 120.200 -0.073 0.000 2.085 93 E HA -0.258 4.092 4.350 0.000 0.000 0.194 93 E C 2.025 178.501 176.600 -0.208 0.000 0.994 93 E CA 1.154 57.448 56.400 -0.177 0.000 0.801 93 E CB 0.015 29.518 29.700 -0.329 0.000 0.743 93 E HN 0.372 nan 8.360 nan 0.000 0.453 94 H N -1.380 117.475 119.070 -0.359 0.000 2.343 94 H HA -0.026 4.530 4.556 0.000 0.000 0.303 94 H C 1.330 176.502 175.328 -0.260 0.000 1.068 94 H CA 1.802 57.642 56.048 -0.347 0.000 1.359 94 H CB -0.072 29.481 29.762 -0.348 0.000 1.402 94 H HN 0.135 nan 8.280 nan 0.000 0.515 95 F N -0.601 119.373 119.950 0.040 0.000 2.698 95 F HA 0.239 4.766 4.527 0.000 0.000 0.295 95 F C 2.272 178.064 175.800 -0.013 0.000 1.124 95 F CA 0.802 58.811 58.000 0.015 0.000 1.426 95 F CB 0.208 39.294 39.000 0.144 0.000 1.120 95 F HN 0.459 nan 8.300 nan 0.000 0.583 96 G N 0.476 109.355 108.800 0.131 0.000 2.328 96 G HA2 -0.353 3.607 3.960 0.000 0.000 0.256 96 G HA3 -0.353 3.607 3.960 0.000 0.000 0.256 96 G C 0.368 175.321 174.900 0.089 0.000 1.014 96 G CA 0.865 46.012 45.100 0.077 0.000 0.620 96 G HN 0.479 nan 8.290 nan 0.000 0.530 97 K N -0.135 120.342 120.400 0.128 0.000 2.480 97 K HA 0.728 5.048 4.320 0.000 0.000 0.258 97 K C -3.193 173.449 176.600 0.071 0.000 0.990 97 K CA -2.307 54.027 56.287 0.078 0.000 0.857 97 K CB 1.291 33.824 32.500 0.055 0.000 1.384 97 K HN 0.030 nan 8.250 nan 0.000 0.446 98 P HA 0.243 nan 4.420 nan 0.000 0.272 98 P C -0.730 176.532 177.300 -0.063 0.000 1.223 98 P CA -0.438 62.657 63.100 -0.009 0.000 0.784 98 P CB 0.361 32.053 31.700 -0.014 0.000 0.923 99 I N -2.677 117.816 120.570 -0.128 0.000 3.191 99 I HA 0.831 5.001 4.170 0.000 0.000 0.313 99 I C -0.458 175.563 176.117 -0.160 0.000 1.193 99 I CA -1.721 59.468 61.300 -0.184 0.000 0.968 99 I CB 1.684 39.505 38.000 -0.299 0.000 1.262 99 I HN 0.269 nan 8.210 nan 0.000 0.456 100 A N 1.527 124.275 122.820 -0.120 0.000 2.325 100 A HA 0.419 4.739 4.320 0.000 0.000 0.260 100 A C 0.912 178.461 177.584 -0.058 0.000 1.133 100 A CA 0.187 52.207 52.037 -0.028 0.000 0.801 100 A CB 0.006 19.030 19.000 0.041 0.000 1.092 100 A HN 0.795 nan 8.150 nan 0.000 0.504 101 S N -1.705 114.031 115.700 0.060 0.000 2.556 101 S HA 0.191 4.661 4.470 0.000 0.000 0.216 101 S C -0.781 173.630 174.600 -0.315 0.000 0.970 101 S CA 0.478 58.622 58.200 -0.093 0.000 0.912 101 S CB -0.236 63.050 63.200 0.145 0.000 0.790 101 S HN 0.513 nan 8.310 nan 0.000 0.504 102 Y N 1.182 121.490 120.300 0.013 0.000 2.490 102 Y HA 0.366 4.916 4.550 0.000 0.000 0.346 102 Y C -2.922 172.906 175.900 -0.119 0.000 1.023 102 Y CA -2.742 55.388 58.100 0.050 0.000 1.142 102 Y CB 0.274 38.883 38.460 0.248 0.000 1.126 102 Y HN 0.042 nan 8.280 nan 0.000 0.647 103 P HA 0.069 nan 4.420 nan 0.000 0.269 103 P C -2.468 174.421 177.300 -0.685 0.000 1.209 103 P CA -0.994 61.624 63.100 -0.804 0.000 0.776 103 P CB 0.414 31.756 31.700 -0.597 0.000 0.876 104 P HA 0.138 nan 4.420 nan 0.000 0.274 104 P C 1.123 178.351 177.300 -0.120 0.000 1.246 104 P CA -0.358 62.322 63.100 -0.700 0.000 0.795 104 P CB 0.524 31.699 31.700 -0.875 0.000 1.006 105 R N 1.177 121.770 120.500 0.154 0.000 2.168 105 R HA -0.289 4.051 4.340 0.000 0.000 0.242 105 R C 1.890 178.421 176.300 0.384 0.000 1.123 105 R CA 2.415 58.745 56.100 0.385 0.000 0.928 105 R CB -0.779 29.658 30.300 0.228 0.000 0.873 105 R HN 0.564 nan 8.270 nan 0.000 0.434 106 E N -0.481 119.875 120.200 0.259 0.000 2.160 106 E HA -0.170 4.180 4.350 0.000 0.000 0.195 106 E C 1.900 178.718 176.600 0.363 0.000 0.991 106 E CA 1.501 58.125 56.400 0.374 0.000 0.810 106 E CB 0.147 30.016 29.700 0.282 0.000 0.742 106 E HN 0.272 nan 8.360 nan 0.000 0.466 107 V N 0.880 120.900 119.914 0.178 0.000 2.283 107 V HA -0.242 3.878 4.120 0.000 0.000 0.243 107 V C 2.394 178.686 176.094 0.331 0.000 1.039 107 V CA 1.354 63.766 62.300 0.185 0.000 1.016 107 V CB -0.417 31.287 31.823 -0.198 0.000 0.650 107 V HN 0.317 nan 8.190 nan 0.000 0.449 108 L N -1.380 119.968 121.223 0.209 0.000 2.131 108 L HA -0.210 4.130 4.340 0.000 0.000 0.210 108 L C 2.348 179.326 176.870 0.181 0.000 1.092 108 L CA 1.810 56.759 54.840 0.183 0.000 0.759 108 L CB -0.541 41.434 42.059 -0.140 0.000 0.903 108 L HN 0.541 nan 8.230 nan 0.000 0.435 109 W N 1.692 123.049 121.300 0.095 0.000 2.335 109 W HA -0.281 4.379 4.660 0.000 0.000 0.311 109 W C 2.222 178.779 176.519 0.062 0.000 1.213 109 W CA 1.953 59.367 57.345 0.114 0.000 1.274 109 W CB -0.482 29.132 29.460 0.257 0.000 1.148 109 W HN 0.241 nan 8.180 nan 0.000 0.498 110 D N -1.943 118.537 120.400 0.132 0.000 2.144 110 D HA -0.301 4.339 4.640 0.000 0.000 0.199 110 D C 2.136 178.314 176.300 -0.203 0.000 0.984 110 D CA 1.723 55.698 54.000 -0.042 0.000 0.834 110 D CB -0.561 40.368 40.800 0.216 0.000 0.955 110 D HN 0.175 nan 8.370 nan 0.000 0.465 111 Y N 1.699 121.812 120.300 -0.312 0.000 2.089 111 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 111 Y C 2.054 177.687 175.900 -0.444 0.000 1.139 111 Y CA 2.060 59.773 58.100 -0.644 0.000 1.123 111 Y CB -0.839 37.547 38.460 -0.123 0.000 0.980 111 Y HN 0.202 nan 8.280 nan 0.000 0.493 112 I N -1.292 119.009 120.570 -0.449 0.000 2.286 112 I HA -0.224 3.946 4.170 0.000 0.000 0.248 112 I C 2.104 177.807 176.117 -0.690 0.000 1.115 112 I CA 1.804 62.774 61.300 -0.550 0.000 1.392 112 I CB -0.632 37.070 38.000 -0.497 0.000 1.065 112 I HN 0.070 nan 8.210 nan 0.000 0.418 113 K N 1.710 121.717 120.400 -0.654 0.000 2.103 113 K HA -0.067 4.253 4.320 0.000 0.000 0.207 113 K C 2.249 178.492 176.600 -0.594 0.000 1.048 113 K CA 1.631 57.460 56.287 -0.763 0.000 0.930 113 K CB -0.630 31.512 32.500 -0.597 0.000 0.716 113 K HN 0.599 nan 8.250 nan 0.000 0.444 114 G N 1.156 109.662 108.800 -0.490 0.000 2.491 114 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 114 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 114 G C 1.454 175.981 174.900 -0.621 0.000 1.180 114 G CA 1.145 46.075 45.100 -0.284 0.000 0.774 114 G HN 0.268 nan 8.290 nan 0.000 0.562 115 R N 0.191 119.960 120.500 -1.219 0.000 2.091 115 R HA -0.093 4.247 4.340 0.000 0.000 0.238 115 R C 2.724 178.535 176.300 -0.814 0.000 1.136 115 R CA 2.041 57.224 56.100 -1.530 0.000 0.959 115 R CB -0.330 29.008 30.300 -1.604 0.000 0.856 115 R HN 0.410 nan 8.270 nan 0.000 0.437 116 V N -2.312 117.167 119.914 -0.726 0.000 2.951 116 V HA 0.001 4.121 4.120 0.000 0.000 0.255 116 V C 1.612 177.598 176.094 -0.180 0.000 1.088 116 V CA 1.213 63.205 62.300 -0.514 0.000 1.109 116 V CB -0.287 31.067 31.823 -0.782 0.000 0.724 116 V HN 0.239 nan 8.190 nan 0.000 0.471 117 E N 1.236 121.337 120.200 -0.165 0.000 2.015 117 E HA -0.197 4.153 4.350 0.000 0.000 0.191 117 E C 2.222 178.813 176.600 -0.015 0.000 0.991 117 E CA 1.624 58.053 56.400 0.048 0.000 0.802 117 E CB -0.269 29.455 29.700 0.040 0.000 0.759 117 E HN 0.638 nan 8.360 nan 0.000 0.447 118 K N 0.646 120.993 120.400 -0.088 0.000 2.059 118 K HA -0.237 4.083 4.320 0.000 0.000 0.212 118 K C 1.978 178.545 176.600 -0.054 0.000 1.050 118 K CA 1.614 57.867 56.287 -0.056 0.000 0.927 118 K CB -0.199 32.270 32.500 -0.052 0.000 0.714 118 K HN 0.134 nan 8.250 nan 0.000 0.447 119 A N 0.226 122.986 122.820 -0.100 0.000 2.121 119 A HA 0.089 4.409 4.320 0.000 0.000 0.218 119 A C 1.414 179.001 177.584 0.006 0.000 1.154 119 A CA 1.135 53.139 52.037 -0.056 0.000 0.679 119 A CB -0.728 18.213 19.000 -0.098 0.000 0.795 119 A HN 0.648 nan 8.150 nan 0.000 0.458 120 G N -0.719 108.096 108.800 0.026 0.000 2.305 120 G HA2 -0.239 3.721 3.960 0.000 0.000 0.287 120 G HA3 -0.239 3.721 3.960 0.000 0.000 0.287 120 G C 0.798 175.726 174.900 0.048 0.000 1.036 120 G CA 0.982 46.104 45.100 0.036 0.000 0.887 120 G HN 1.541 nan 8.290 nan 0.000 0.505 121 V N -2.707 117.298 119.914 0.152 0.000 3.608 121 V HA 0.286 4.406 4.120 0.000 0.000 0.269 121 V C 2.342 178.566 176.094 0.218 0.000 1.245 121 V CA 1.535 63.984 62.300 0.248 0.000 1.138 121 V CB -0.214 31.790 31.823 0.302 0.000 0.841 121 V HN 0.454 nan 8.190 nan 0.000 0.451 122 R N 2.461 123.072 120.500 0.185 0.000 2.154 122 R HA -0.243 4.097 4.340 0.000 0.000 0.248 122 R C 2.294 178.518 176.300 -0.127 0.000 1.155 122 R CA 2.368 58.424 56.100 -0.073 0.000 0.979 122 R CB -0.251 29.859 30.300 -0.316 0.000 0.869 122 R HN 0.818 nan 8.270 nan 0.000 0.452 123 K N -1.280 118.990 120.400 -0.216 0.000 2.360 123 K HA -0.163 4.157 4.320 0.000 0.000 0.201 123 K C 0.894 177.283 176.600 -0.353 0.000 1.046 123 K CA 1.363 57.463 56.287 -0.311 0.000 0.945 123 K CB -0.161 32.095 32.500 -0.406 0.000 0.750 123 K HN 0.272 nan 8.250 nan 0.000 0.464 124 Y N 1.395 121.629 120.300 -0.110 0.000 2.511 124 Y HA 0.262 4.812 4.550 0.000 0.000 0.279 124 Y C 0.707 176.459 175.900 -0.246 0.000 1.157 124 Y CA -0.366 57.639 58.100 -0.159 0.000 1.300 124 Y CB 0.108 38.478 38.460 -0.150 0.000 1.052 124 Y HN -0.059 nan 8.280 nan 0.000 0.529 125 I N 0.989 121.457 120.570 -0.171 0.000 2.359 125 I HA 0.281 4.451 4.170 0.000 0.000 0.294 125 I C -0.057 175.807 176.117 -0.421 0.000 0.987 125 I CA -0.593 60.456 61.300 -0.419 0.000 1.225 125 I CB 1.271 38.834 38.000 -0.729 0.000 1.366 125 I HN -0.157 nan 8.210 nan 0.000 0.466 126 R N 5.893 126.150 120.500 -0.405 0.000 2.278 126 R HA 0.415 4.755 4.340 0.000 0.000 0.322 126 R C -0.900 175.302 176.300 -0.163 0.000 1.058 126 R CA -0.492 55.505 56.100 -0.173 0.000 0.991 126 R CB 0.615 30.903 30.300 -0.019 0.000 1.140 126 R HN 0.364 nan 8.270 nan 0.000 0.518 127 F N 1.156 121.110 119.950 0.007 0.000 2.373 127 F HA 0.055 4.582 4.527 0.000 0.000 0.302 127 F C 1.797 177.632 175.800 0.060 0.000 1.247 127 F CA -0.094 57.917 58.000 0.019 0.000 1.169 127 F CB 0.312 39.298 39.000 -0.024 0.000 1.309 127 F HN 0.574 nan 8.300 nan 0.000 0.537 128 N N -0.030 118.858 118.700 0.315 0.000 2.710 128 N HA -0.208 4.532 4.740 0.000 0.000 0.249 128 N C -1.136 174.494 175.510 0.200 0.000 1.059 128 N CA 0.528 53.716 53.050 0.230 0.000 0.720 128 N CB -0.553 38.053 38.487 0.199 0.000 0.983 128 N HN 0.519 nan 8.380 nan 0.000 0.544 129 T N 0.311 114.955 114.554 0.150 0.000 2.890 129 T HA 0.567 4.917 4.350 0.000 0.000 0.295 129 T C -0.341 174.356 174.700 -0.005 0.000 0.993 129 T CA -0.284 61.852 62.100 0.060 0.000 0.979 129 T CB 1.667 70.622 68.868 0.144 0.000 0.967 129 T HN 0.335 nan 8.240 nan 0.000 0.441 130 A N 3.206 125.973 122.820 -0.088 0.000 2.290 130 A HA 0.718 5.038 4.320 0.000 0.000 0.310 130 A C 0.146 177.586 177.584 -0.239 0.000 1.202 130 A CA -0.577 51.405 52.037 -0.093 0.000 0.837 130 A CB 0.531 19.548 19.000 0.029 0.000 1.139 130 A HN 0.693 nan 8.150 nan 0.000 0.509 131 V N 4.364 124.090 119.914 -0.313 0.000 2.508 131 V HA 0.133 4.253 4.120 0.000 0.000 0.281 131 V C 1.184 177.138 176.094 -0.233 0.000 1.041 131 V CA -0.082 61.950 62.300 -0.445 0.000 1.016 131 V CB 0.708 32.113 31.823 -0.697 0.000 0.984 131 V HN 1.001 nan 8.190 nan 0.000 0.478 132 R N 1.686 122.099 120.500 -0.145 0.000 2.142 132 R HA 0.226 4.566 4.340 0.000 0.000 0.204 132 R C 0.173 176.596 176.300 0.204 0.000 1.059 132 R CA 0.541 56.656 56.100 0.024 0.000 1.055 132 R CB 0.148 30.433 30.300 -0.024 0.000 0.976 132 R HN 0.791 nan 8.270 nan 0.000 0.483 133 H N -1.288 117.795 119.070 0.023 0.000 3.085 133 H HA 0.432 4.988 4.556 0.000 0.000 0.356 133 H C -1.722 173.659 175.328 0.088 0.000 1.178 133 H CA -0.681 55.420 56.048 0.089 0.000 1.214 133 H CB 1.604 31.393 29.762 0.045 0.000 1.881 133 H HN -0.272 nan 8.280 nan 0.000 0.538 134 V N 4.167 124.021 119.914 -0.101 0.000 2.443 134 V HA 0.372 4.492 4.120 0.000 0.000 0.293 134 V C -0.217 175.736 176.094 -0.235 0.000 1.021 134 V CA -0.664 61.602 62.300 -0.058 0.000 0.848 134 V CB 1.612 33.523 31.823 0.147 0.000 0.998 134 V HN 0.730 nan 8.190 nan 0.000 0.424 135 E N 2.846 122.980 120.200 -0.110 0.000 2.227 135 E HA 0.539 4.889 4.350 0.000 0.000 0.268 135 E C -1.654 175.046 176.600 0.167 0.000 0.907 135 E CA -0.752 55.613 56.400 -0.058 0.000 0.786 135 E CB 2.683 32.307 29.700 -0.126 0.000 1.191 135 E HN 0.518 nan 8.360 nan 0.000 0.411 136 F N 3.184 123.091 119.950 -0.071 0.000 2.415 136 F HA 0.337 4.864 4.527 0.000 0.000 0.348 136 F C -0.566 175.109 175.800 -0.209 0.000 1.119 136 F CA -1.023 56.809 58.000 -0.280 0.000 1.069 136 F CB 0.773 39.565 39.000 -0.346 0.000 1.124 136 F HN 0.282 nan 8.300 nan 0.000 0.472 137 N N 6.692 124.871 118.700 -0.868 0.000 2.462 137 N HA 0.056 4.796 4.740 0.000 0.000 0.242 137 N C 0.851 175.781 175.510 -0.966 0.000 1.010 137 N CA -0.251 52.393 53.050 -0.676 0.000 0.939 137 N CB 1.283 39.528 38.487 -0.403 0.000 1.127 137 N HN 0.655 nan 8.380 nan 0.000 0.509 138 E N 1.768 121.574 120.200 -0.657 0.000 2.070 138 E HA -0.213 4.137 4.350 0.000 0.000 0.197 138 E C 1.096 177.509 176.600 -0.312 0.000 1.004 138 E CA 1.434 57.570 56.400 -0.439 0.000 0.805 138 E CB 0.069 29.663 29.700 -0.176 0.000 0.744 138 E HN 0.662 nan 8.360 nan 0.000 0.451 139 D N 0.204 120.455 120.400 -0.248 0.000 2.104 139 D HA -0.131 4.509 4.640 0.000 0.000 0.194 139 D C 1.799 177.994 176.300 -0.174 0.000 0.994 139 D CA 1.928 55.827 54.000 -0.169 0.000 0.830 139 D CB -0.552 40.169 40.800 -0.132 0.000 0.959 139 D HN 0.192 nan 8.370 nan 0.000 0.452 140 S N -2.035 113.526 115.700 -0.231 0.000 2.535 140 S HA 0.111 4.581 4.470 0.000 0.000 0.214 140 S C 0.733 175.208 174.600 -0.209 0.000 0.980 140 S CA 0.161 58.249 58.200 -0.186 0.000 0.907 140 S CB 0.120 63.222 63.200 -0.163 0.000 0.790 140 S HN 0.108 nan 8.310 nan 0.000 0.510 141 Q N 1.477 121.071 119.800 -0.343 0.000 2.487 141 Q HA -0.144 4.196 4.340 0.000 0.000 0.279 141 Q C -0.033 175.856 176.000 -0.185 0.000 1.228 141 Q CA 1.122 56.763 55.803 -0.270 0.000 0.873 141 Q CB -2.312 26.398 28.738 -0.046 0.000 1.260 141 Q HN 0.945 nan 8.270 nan 0.000 0.471 142 T N -3.689 110.634 114.554 -0.386 0.000 2.887 142 T HA 0.814 5.164 4.350 0.000 0.000 0.292 142 T C -0.372 174.182 174.700 -0.243 0.000 1.087 142 T CA -0.866 61.137 62.100 -0.162 0.000 1.009 142 T CB 1.123 69.950 68.868 -0.068 0.000 1.203 142 T HN 0.103 nan 8.240 nan 0.000 0.518 143 F N 0.662 120.744 119.950 0.220 0.000 2.436 143 F HA 0.543 5.070 4.527 0.000 0.000 0.340 143 F C 0.770 176.680 175.800 0.183 0.000 1.113 143 F CA -0.694 57.458 58.000 0.252 0.000 1.022 143 F CB 2.101 41.289 39.000 0.314 0.000 1.128 143 F HN 0.530 nan 8.300 nan 0.000 0.466 144 T N 3.475 118.189 114.554 0.267 0.000 2.743 144 T HA 0.469 4.819 4.350 0.000 0.000 0.292 144 T C -0.448 174.365 174.700 0.188 0.000 0.972 144 T CA -0.494 61.717 62.100 0.185 0.000 0.967 144 T CB 0.931 69.844 68.868 0.074 0.000 0.926 144 T HN 0.236 nan 8.240 nan 0.000 0.459 145 V N 4.615 124.669 119.914 0.234 0.000 2.370 145 V HA 0.389 4.509 4.120 0.000 0.000 0.283 145 V C 0.338 176.404 176.094 -0.047 0.000 1.023 145 V CA -0.665 61.690 62.300 0.091 0.000 0.857 145 V CB 1.608 33.493 31.823 0.103 0.000 0.985 145 V HN 0.929 nan 8.190 nan 0.000 0.443 146 T N 5.261 119.748 114.554 -0.113 0.000 2.771 146 T HA 0.644 4.994 4.350 0.000 0.000 0.281 146 T C -0.213 174.279 174.700 -0.346 0.000 0.982 146 T CA -0.394 61.602 62.100 -0.174 0.000 0.978 146 T CB 1.433 70.283 68.868 -0.030 0.000 0.930 146 T HN 0.683 nan 8.240 nan 0.000 0.447 147 V N 1.583 121.163 119.914 -0.556 0.000 3.074 147 V HA 0.737 4.857 4.120 0.000 0.000 0.314 147 V C -0.954 174.825 176.094 -0.524 0.000 1.117 147 V CA -1.315 60.608 62.300 -0.627 0.000 1.014 147 V CB 2.103 33.367 31.823 -0.931 0.000 1.057 147 V HN 0.836 nan 8.190 nan 0.000 0.438 148 Q N 1.541 121.099 119.800 -0.404 0.000 2.341 148 Q HA 0.353 4.693 4.340 0.000 0.000 0.268 148 Q C -1.208 174.551 176.000 -0.403 0.000 1.013 148 Q CA -0.466 55.113 55.803 -0.374 0.000 0.798 148 Q CB 1.596 30.112 28.738 -0.370 0.000 1.253 148 Q HN 0.937 nan 8.270 nan 0.000 0.457 149 D N 2.572 122.848 120.400 -0.207 0.000 2.339 149 D HA 0.039 4.679 4.640 0.000 0.000 0.241 149 D C 0.160 176.407 176.300 -0.089 0.000 1.183 149 D CA 0.007 53.976 54.000 -0.051 0.000 0.859 149 D CB 0.737 41.642 40.800 0.176 0.000 1.067 149 D HN 0.693 nan 8.370 nan 0.000 0.484 150 H N 2.394 121.505 119.070 0.068 0.000 2.539 150 H HA 0.045 4.601 4.556 0.000 0.000 0.267 150 H C 1.189 176.552 175.328 0.058 0.000 0.982 150 H CA 0.460 56.541 56.048 0.054 0.000 1.146 150 H CB 0.537 30.325 29.762 0.044 0.000 1.382 150 H HN 0.389 nan 8.280 nan 0.000 0.577 151 T N -0.353 114.296 114.554 0.159 0.000 2.894 151 T HA -0.079 4.271 4.350 0.000 0.000 0.258 151 T C 2.071 176.826 174.700 0.091 0.000 1.043 151 T CA 1.655 63.824 62.100 0.116 0.000 1.141 151 T CB -0.039 68.891 68.868 0.103 0.000 0.873 151 T HN 0.504 nan 8.240 nan 0.000 0.449 152 T N -0.912 113.694 114.554 0.086 0.000 3.086 152 T HA 0.158 4.508 4.350 0.000 0.000 0.250 152 T C 0.503 175.244 174.700 0.068 0.000 1.074 152 T CA 0.318 62.459 62.100 0.068 0.000 0.988 152 T CB -0.300 68.606 68.868 0.063 0.000 0.988 152 T HN 0.194 nan 8.240 nan 0.000 0.530 153 D N 1.321 121.768 120.400 0.079 0.000 2.686 153 D HA -0.131 4.509 4.640 0.000 0.000 0.235 153 D C -0.805 175.522 176.300 0.045 0.000 1.160 153 D CA 0.917 54.959 54.000 0.071 0.000 0.645 153 D CB -1.431 39.418 40.800 0.083 0.000 1.039 153 D HN 0.568 nan 8.370 nan 0.000 0.423 154 T N 0.400 114.980 114.554 0.044 0.000 2.893 154 T HA 0.663 5.013 4.350 0.000 0.000 0.291 154 T C 0.489 175.224 174.700 0.058 0.000 1.028 154 T CA -0.683 61.461 62.100 0.072 0.000 0.995 154 T CB 1.568 70.510 68.868 0.124 0.000 1.051 154 T HN 0.110 nan 8.240 nan 0.000 0.470 155 I N 3.609 124.207 120.570 0.047 0.000 2.362 155 I HA 0.506 4.676 4.170 0.000 0.000 0.289 155 I C -0.801 175.358 176.117 0.069 0.000 0.994 155 I CA -0.960 60.325 61.300 -0.024 0.000 1.158 155 I CB 0.772 38.744 38.000 -0.048 0.000 1.315 155 I HN 0.724 nan 8.210 nan 0.000 0.451 156 Y N 3.931 124.212 120.300 -0.031 0.000 2.638 156 Y HA 0.845 5.395 4.550 0.000 0.000 0.339 156 Y C -0.609 175.283 175.900 -0.013 0.000 1.084 156 Y CA -1.249 56.844 58.100 -0.011 0.000 1.068 156 Y CB 1.368 39.831 38.460 0.004 0.000 1.294 156 Y HN 0.469 nan 8.280 nan 0.000 0.480 157 S N 0.893 116.717 115.700 0.206 0.000 2.548 157 S HA 0.974 5.444 4.470 0.000 0.000 0.286 157 S C -1.117 173.614 174.600 0.218 0.000 1.098 157 S CA -0.328 57.940 58.200 0.113 0.000 0.930 157 S CB 1.680 64.913 63.200 0.056 0.000 1.070 157 S HN 1.520 nan 8.310 nan 0.000 0.480 158 A N 1.038 123.983 122.820 0.208 0.000 2.469 158 A HA 0.953 5.273 4.320 0.000 0.000 0.299 158 A C -0.220 177.341 177.584 -0.039 0.000 1.098 158 A CA -0.706 51.383 52.037 0.086 0.000 0.737 158 A CB 1.294 20.361 19.000 0.111 0.000 1.312 158 A HN 1.741 nan 8.150 nan 0.000 0.414 159 A N 0.570 123.237 122.820 -0.255 0.000 2.309 159 A HA 0.803 5.123 4.320 0.000 0.000 0.298 159 A C -0.987 176.307 177.584 -0.484 0.000 1.165 159 A CA -0.104 51.823 52.037 -0.184 0.000 0.821 159 A CB -0.110 18.820 19.000 -0.117 0.000 1.102 159 A HN 0.740 nan 8.150 nan 0.000 0.500 160 F N 0.134 120.185 119.950 0.167 0.000 2.588 160 F HA 0.335 4.862 4.527 0.000 0.000 0.310 160 F C 0.652 176.600 175.800 0.248 0.000 1.082 160 F CA -0.679 57.429 58.000 0.180 0.000 0.929 160 F CB 2.285 41.391 39.000 0.176 0.000 1.254 160 F HN 0.647 nan 8.300 nan 0.000 0.455 161 D N 0.575 121.180 120.400 0.342 0.000 2.213 161 D HA -0.027 4.613 4.640 0.000 0.000 0.205 161 D C -0.470 175.823 176.300 -0.011 0.000 0.961 161 D CA 1.585 55.649 54.000 0.106 0.000 0.853 161 D CB 0.340 41.120 40.800 -0.032 0.000 0.967 161 D HN 0.301 nan 8.370 nan 0.000 0.496 162 Y N -0.745 119.776 120.300 0.369 0.000 2.581 162 Y HA 0.455 5.005 4.550 0.000 0.000 0.345 162 Y C -0.356 175.470 175.900 -0.124 0.000 1.036 162 Y CA -1.064 57.167 58.100 0.218 0.000 1.042 162 Y CB 2.250 40.856 38.460 0.244 0.000 1.289 162 Y HN -0.428 nan 8.280 nan 0.000 0.471 163 V N 2.480 122.224 119.914 -0.283 0.000 2.623 163 V HA 0.506 4.626 4.120 0.000 0.000 0.304 163 V C -1.158 174.554 176.094 -0.636 0.000 1.054 163 V CA -0.909 61.034 62.300 -0.595 0.000 0.882 163 V CB 1.943 33.209 31.823 -0.929 0.000 1.002 163 V HN 0.530 nan 8.190 nan 0.000 0.424 164 V N 3.390 123.006 119.914 -0.497 0.000 2.357 164 V HA 0.320 4.440 4.120 0.000 0.000 0.284 164 V C 0.117 175.915 176.094 -0.495 0.000 1.018 164 V CA -0.537 61.498 62.300 -0.441 0.000 0.841 164 V CB 1.473 33.135 31.823 -0.268 0.000 0.991 164 V HN 1.000 nan 8.190 nan 0.000 0.437 165 C N 6.145 125.071 119.300 -0.624 0.000 2.373 165 C HA 0.497 4.957 4.460 0.000 0.000 0.354 165 C C 0.872 175.808 174.990 -0.091 0.000 1.249 165 C CA -0.193 58.603 59.018 -0.370 0.000 1.784 165 C CB -1.160 26.276 27.740 -0.507 0.000 2.408 165 C HN 1.011 nan 8.230 nan 0.000 0.542 166 C N 4.708 123.991 119.300 -0.028 0.000 2.955 166 C HA 0.211 4.671 4.460 0.000 0.000 0.229 166 C C 1.636 176.658 174.990 0.053 0.000 1.842 166 C CA -0.250 58.773 59.018 0.008 0.000 1.539 166 C CB -1.691 26.011 27.740 -0.063 0.000 2.869 166 C HN 0.981 nan 8.230 nan 0.000 0.503 167 T N -2.020 112.649 114.554 0.191 0.000 3.086 167 T HA 0.465 4.815 4.350 0.000 0.000 0.250 167 T C 1.034 175.868 174.700 0.223 0.000 1.074 167 T CA 0.749 62.966 62.100 0.195 0.000 0.988 167 T CB 0.230 69.305 68.868 0.345 0.000 0.988 167 T HN 1.182 nan 8.240 nan 0.000 0.530 168 G N 2.249 111.161 108.800 0.186 0.000 2.829 168 G HA2 -0.080 3.880 3.960 0.000 0.000 0.628 168 G HA3 -0.080 3.880 3.960 0.000 0.000 0.628 168 G C -0.180 174.689 174.900 -0.051 0.000 1.412 168 G CA 0.003 45.140 45.100 0.062 0.000 0.864 168 G HN 1.180 nan 8.290 nan 0.000 0.544 169 H N -3.119 115.702 119.070 -0.416 0.000 2.985 169 H HA 0.581 5.137 4.556 0.000 0.000 0.246 169 H C 0.062 174.955 175.328 -0.726 0.000 1.181 169 H CA -0.399 55.221 56.048 -0.714 0.000 0.972 169 H CB 0.059 29.070 29.762 -1.251 0.000 2.016 169 H HN 0.438 nan 8.280 nan 0.000 0.672 170 F N 0.694 120.323 119.950 -0.536 0.000 2.879 170 F HA 0.473 5.000 4.527 0.000 0.000 0.354 170 F C 0.699 175.786 175.800 -1.187 0.000 1.291 170 F CA -0.412 57.017 58.000 -0.950 0.000 1.238 170 F CB 1.160 39.688 39.000 -0.787 0.000 1.005 170 F HN 0.217 nan 8.300 nan 0.000 0.508 171 S N -1.715 113.681 115.700 -0.506 0.000 2.727 171 S HA 0.070 4.540 4.470 0.000 0.000 0.249 171 S C 0.738 175.204 174.600 -0.222 0.000 1.079 171 S CA 0.102 58.084 58.200 -0.362 0.000 0.912 171 S CB 0.574 63.495 63.200 -0.464 0.000 0.861 171 S HN 0.126 nan 8.310 nan 0.000 0.484 172 T N 5.288 119.820 114.554 -0.037 0.000 2.747 172 T HA 0.385 4.735 4.350 0.000 0.000 0.301 172 T C -2.847 171.872 174.700 0.031 0.000 0.952 172 T CA -1.335 60.726 62.100 -0.064 0.000 0.983 172 T CB 1.051 69.892 68.868 -0.044 0.000 0.930 172 T HN 0.043 nan 8.240 nan 0.000 0.494 173 P HA 0.096 nan 4.420 nan 0.000 0.271 173 P C -0.959 176.141 177.300 -0.333 0.000 1.216 173 P CA -0.540 62.169 63.100 -0.651 0.000 0.776 173 P CB 0.293 31.271 31.700 -1.203 0.000 0.881 174 Y N 3.844 123.945 120.300 -0.333 0.000 2.383 174 Y HA 0.371 4.921 4.550 0.000 0.000 0.344 174 Y C -0.627 175.255 175.900 -0.030 0.000 0.986 174 Y CA -0.551 57.483 58.100 -0.110 0.000 1.175 174 Y CB 0.456 38.918 38.460 0.004 0.000 1.152 174 Y HN 0.049 nan 8.280 nan 0.000 0.511 175 V N 9.272 128.921 119.914 -0.443 0.000 2.320 175 V HA 0.300 4.420 4.120 0.000 0.000 0.268 175 V C -2.104 173.758 176.094 -0.387 0.000 1.021 175 V CA -1.510 60.634 62.300 -0.259 0.000 0.813 175 V CB 0.357 32.116 31.823 -0.106 0.000 1.054 175 V HN 0.725 nan 8.190 nan 0.000 0.444 176 P HA 0.294 nan 4.420 nan 0.000 0.274 176 P C -0.397 176.732 177.300 -0.284 0.000 1.237 176 P CA -0.193 62.619 63.100 -0.480 0.000 0.793 176 P CB 1.637 33.038 31.700 -0.498 0.000 0.977 177 E N 0.649 120.618 120.200 -0.386 0.000 2.242 177 E HA 0.420 4.770 4.350 0.000 0.000 0.275 177 E C -1.258 174.845 176.600 -0.829 0.000 1.002 177 E CA -0.549 55.632 56.400 -0.364 0.000 0.841 177 E CB 0.517 30.082 29.700 -0.224 0.000 1.109 177 E HN 0.267 nan 8.360 nan 0.000 0.394 178 F N 1.676 121.029 119.950 -0.994 0.000 2.529 178 F HA 0.170 4.697 4.527 0.000 0.000 0.320 178 F C 0.301 175.607 175.800 -0.823 0.000 1.118 178 F CA -0.819 56.605 58.000 -0.959 0.000 0.915 178 F CB 1.685 39.989 39.000 -1.161 0.000 1.161 178 F HN 0.409 nan 8.300 nan 0.000 0.445 179 E N 1.784 121.818 120.200 -0.276 0.000 2.820 179 E HA 0.197 4.547 4.350 0.000 0.000 0.251 179 E C 1.041 177.571 176.600 -0.116 0.000 0.944 179 E CA 1.448 57.746 56.400 -0.170 0.000 0.955 179 E CB 0.203 29.832 29.700 -0.118 0.000 0.904 179 E HN 0.974 nan 8.360 nan 0.000 0.513 180 G N 4.616 113.401 108.800 -0.025 0.000 2.195 180 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 180 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 180 G C 0.541 175.600 174.900 0.265 0.000 0.990 180 G CA 0.104 45.256 45.100 0.088 0.000 0.639 180 G HN 0.563 nan 8.290 nan 0.000 0.514 181 F N 2.452 122.434 119.950 0.052 0.000 2.192 181 F HA -0.069 4.458 4.527 0.000 0.000 0.301 181 F C 2.694 178.555 175.800 0.102 0.000 1.079 181 F CA 1.674 59.713 58.000 0.065 0.000 1.303 181 F CB -0.257 38.767 39.000 0.039 0.000 1.024 181 F HN 0.575 nan 8.300 nan 0.000 0.494 182 E N 0.590 120.948 120.200 0.263 0.000 2.347 182 E HA -0.178 4.172 4.350 0.000 0.000 0.196 182 E C 1.406 178.089 176.600 0.138 0.000 1.008 182 E CA 0.964 57.460 56.400 0.160 0.000 0.852 182 E CB -0.432 29.331 29.700 0.105 0.000 0.783 182 E HN 0.385 nan 8.360 nan 0.000 0.505 183 K N -0.316 120.185 120.400 0.168 0.000 2.335 183 K HA 0.147 4.467 4.320 0.000 0.000 0.195 183 K C 0.537 177.234 176.600 0.161 0.000 1.058 183 K CA -0.421 55.946 56.287 0.133 0.000 0.988 183 K CB 0.117 32.682 32.500 0.109 0.000 0.880 183 K HN -0.036 nan 8.250 nan 0.000 0.513 184 F N 1.284 121.279 119.950 0.074 0.000 2.628 184 F HA 0.008 4.535 4.527 0.000 0.000 0.362 184 F C 1.303 177.116 175.800 0.023 0.000 1.148 184 F CA 0.573 58.604 58.000 0.052 0.000 1.352 184 F CB 0.889 39.918 39.000 0.048 0.000 1.081 184 F HN 0.074 nan 8.300 nan 0.000 0.605 185 G N 3.097 111.434 108.800 -0.771 0.000 3.062 185 G HA2 0.338 4.298 3.960 0.000 0.000 0.228 185 G HA3 0.338 4.298 3.960 0.000 0.000 0.228 185 G C 0.380 174.993 174.900 -0.479 0.000 1.094 185 G CA 0.327 45.151 45.100 -0.460 0.000 0.782 185 G HN 1.022 nan 8.290 nan 0.000 0.541 186 G N -0.375 107.889 108.800 -0.895 0.000 2.511 186 G HA2 0.493 4.453 3.960 0.000 0.000 0.316 186 G HA3 0.493 4.453 3.960 0.000 0.000 0.316 186 G C -0.397 174.655 174.900 0.253 0.000 1.210 186 G CA -0.919 44.073 45.100 -0.179 0.000 0.969 186 G HN 0.227 nan 8.290 nan 0.000 0.492 187 R N -0.458 120.186 120.500 0.240 0.000 2.570 187 R HA 0.201 4.541 4.340 0.000 0.000 0.277 187 R C -0.385 176.011 176.300 0.159 0.000 1.039 187 R CA 0.176 56.395 56.100 0.198 0.000 1.065 187 R CB 0.098 30.527 30.300 0.215 0.000 0.964 187 R HN 0.347 nan 8.270 nan 0.000 0.428 188 I N 6.964 127.556 120.570 0.036 0.000 2.406 188 I HA 0.357 4.527 4.170 0.000 0.000 0.290 188 I C -0.408 175.675 176.117 -0.057 0.000 0.999 188 I CA -0.861 60.352 61.300 -0.146 0.000 1.124 188 I CB 1.476 39.237 38.000 -0.399 0.000 1.289 188 I HN 0.525 nan 8.210 nan 0.000 0.441 189 L N 2.823 124.017 121.223 -0.049 0.000 2.540 189 L HA 0.617 4.957 4.340 0.000 0.000 0.256 189 L C -0.963 175.939 176.870 0.053 0.000 1.001 189 L CA -0.890 53.981 54.840 0.052 0.000 0.843 189 L CB 2.236 44.376 42.059 0.134 0.000 1.436 189 L HN 0.501 nan 8.230 nan 0.000 0.410 190 H N 0.976 120.069 119.070 0.037 0.000 2.482 190 H HA 0.422 4.978 4.556 0.000 0.000 0.344 190 H C 0.857 176.241 175.328 0.093 0.000 1.151 190 H CA 0.416 56.483 56.048 0.032 0.000 1.300 190 H CB 2.411 32.194 29.762 0.034 0.000 1.494 190 H HN 0.970 nan 8.280 nan 0.000 0.542 191 A N 3.295 125.915 122.820 -0.334 0.000 1.971 191 A HA -0.323 3.997 4.320 0.000 0.000 0.222 191 A C 2.083 179.876 177.584 0.347 0.000 1.182 191 A CA 2.316 54.325 52.037 -0.046 0.000 0.649 191 A CB -1.161 17.741 19.000 -0.162 0.000 0.818 191 A HN 0.960 nan 8.150 nan 0.000 0.458 192 H N 0.146 119.521 119.070 0.510 0.000 2.422 192 H HA -0.115 4.441 4.556 0.000 0.000 0.298 192 H C 0.798 176.314 175.328 0.312 0.000 1.098 192 H CA 1.941 58.280 56.048 0.485 0.000 1.315 192 H CB -0.003 30.059 29.762 0.500 0.000 1.382 192 H HN 0.494 nan 8.280 nan 0.000 0.523 193 D N -0.535 120.027 120.400 0.270 0.000 2.339 193 D HA -0.048 4.592 4.640 0.000 0.000 0.217 193 D C -0.199 176.223 176.300 0.204 0.000 1.050 193 D CA -0.102 53.987 54.000 0.149 0.000 0.856 193 D CB -0.284 40.629 40.800 0.189 0.000 0.922 193 D HN 0.260 nan 8.370 nan 0.000 0.518 194 F N 2.501 122.520 119.950 0.116 0.000 2.504 194 F HA 0.111 4.638 4.527 0.000 0.000 0.369 194 F C 1.128 177.028 175.800 0.167 0.000 1.082 194 F CA -0.004 58.071 58.000 0.125 0.000 1.216 194 F CB 0.644 39.659 39.000 0.026 0.000 1.108 194 F HN -0.332 nan 8.300 nan 0.000 0.554 195 R N 2.366 122.604 120.500 -0.437 0.000 2.450 195 R HA 0.141 4.481 4.340 0.000 0.000 0.149 195 R C -0.553 175.452 176.300 -0.492 0.000 1.895 195 R CA -0.005 55.931 56.100 -0.273 0.000 1.488 195 R CB -0.612 29.656 30.300 -0.054 0.000 1.316 195 R HN 0.510 nan 8.270 nan 0.000 0.474 196 D N 1.113 121.259 120.400 -0.423 0.000 2.317 196 D HA 0.302 4.942 4.640 0.000 0.000 0.234 196 D C 0.583 176.699 176.300 -0.307 0.000 1.112 196 D CA -0.053 53.719 54.000 -0.380 0.000 0.840 196 D CB 1.913 42.594 40.800 -0.199 0.000 1.078 196 D HN 0.263 nan 8.370 nan 0.000 0.486 197 A N 4.521 127.255 122.820 -0.144 0.000 2.024 197 A HA -0.154 4.166 4.320 0.000 0.000 0.220 197 A C 2.287 179.994 177.584 0.205 0.000 1.164 197 A CA 0.891 53.050 52.037 0.204 0.000 0.643 197 A CB -0.406 18.779 19.000 0.309 0.000 0.806 197 A HN 0.756 nan 8.150 nan 0.000 0.451 198 L N -0.253 121.037 121.223 0.112 0.000 2.189 198 L HA -0.258 4.082 4.340 0.000 0.000 0.214 198 L C 2.558 179.405 176.870 -0.039 0.000 1.097 198 L CA 1.810 56.698 54.840 0.081 0.000 0.764 198 L CB -0.572 41.537 42.059 0.083 0.000 0.900 198 L HN 0.762 nan 8.230 nan 0.000 0.436 199 E N 0.265 120.334 120.200 -0.219 0.000 2.409 199 E HA -0.207 4.143 4.350 0.000 0.000 0.198 199 E C 1.067 177.318 176.600 -0.581 0.000 1.024 199 E CA 1.042 57.166 56.400 -0.460 0.000 0.861 199 E CB -0.036 29.262 29.700 -0.669 0.000 0.788 199 E HN 0.495 nan 8.360 nan 0.000 0.521 200 F N 1.168 121.165 119.950 0.078 0.000 2.668 200 F HA 0.322 4.849 4.527 0.000 0.000 0.301 200 F C 0.515 176.353 175.800 0.064 0.000 1.106 200 F CA -0.612 57.434 58.000 0.076 0.000 1.289 200 F CB 0.280 39.340 39.000 0.100 0.000 1.006 200 F HN -0.188 nan 8.300 nan 0.000 0.535 201 K N 1.703 122.193 120.400 0.150 0.000 2.412 201 K HA -0.016 4.304 4.320 0.000 0.000 0.281 201 K C 0.079 176.731 176.600 0.086 0.000 1.027 201 K CA 0.498 56.852 56.287 0.111 0.000 0.989 201 K CB 0.165 32.709 32.500 0.073 0.000 0.935 201 K HN 0.239 nan 8.250 nan 0.000 0.475 202 D N 1.871 122.317 120.400 0.077 0.000 2.981 202 D HA -0.164 4.476 4.640 0.000 0.000 0.223 202 D C -0.832 175.511 176.300 0.071 0.000 1.151 202 D CA 1.173 55.209 54.000 0.059 0.000 0.827 202 D CB -0.662 40.161 40.800 0.039 0.000 1.101 202 D HN 0.569 nan 8.370 nan 0.000 0.426 203 K N -0.457 120.003 120.400 0.100 0.000 2.340 203 K HA 0.545 4.865 4.320 0.000 0.000 0.244 203 K C -0.205 176.438 176.600 0.073 0.000 0.973 203 K CA -0.584 55.768 56.287 0.108 0.000 0.828 203 K CB 1.667 34.280 32.500 0.188 0.000 1.226 203 K HN -0.188 nan 8.250 nan 0.000 0.437 204 T N 1.109 115.696 114.554 0.054 0.000 2.767 204 T HA 0.336 4.686 4.350 0.000 0.000 0.288 204 T C -0.587 174.096 174.700 -0.027 0.000 0.963 204 T CA -0.644 61.459 62.100 0.006 0.000 1.019 204 T CB 0.920 69.798 68.868 0.017 0.000 0.923 204 T HN 0.120 nan 8.240 nan 0.000 0.468 205 V N 4.626 124.464 119.914 -0.127 0.000 2.407 205 V HA 0.368 4.488 4.120 0.000 0.000 0.291 205 V C -0.360 175.573 176.094 -0.269 0.000 1.018 205 V CA -0.944 61.214 62.300 -0.237 0.000 0.842 205 V CB 1.565 33.162 31.823 -0.377 0.000 0.996 205 V HN 0.712 nan 8.190 nan 0.000 0.426 206 L N 7.012 128.100 121.223 -0.224 0.000 2.331 206 L HA 0.567 4.907 4.340 0.000 0.000 0.278 206 L C -0.652 176.047 176.870 -0.284 0.000 1.106 206 L CA 0.349 55.064 54.840 -0.209 0.000 0.824 206 L CB 0.838 42.808 42.059 -0.148 0.000 1.142 206 L HN 0.556 nan 8.230 nan 0.000 0.443 207 L N 6.316 127.374 121.223 -0.275 0.000 2.345 207 L HA 0.458 4.798 4.340 0.000 0.000 0.274 207 L C -0.735 176.029 176.870 -0.176 0.000 0.999 207 L CA -0.788 53.885 54.840 -0.279 0.000 0.849 207 L CB 1.688 43.539 42.059 -0.348 0.000 1.220 207 L HN 0.288 nan 8.230 nan 0.000 0.422 208 V N 2.708 122.526 119.914 -0.160 0.000 2.461 208 V HA 0.848 4.968 4.120 0.000 0.000 0.275 208 V C 0.773 176.847 176.094 -0.033 0.000 1.047 208 V CA 0.024 62.265 62.300 -0.098 0.000 0.955 208 V CB 0.574 32.324 31.823 -0.121 0.000 0.988 208 V HN 0.987 nan 8.190 nan 0.000 0.471 209 G N 3.877 112.695 108.800 0.031 0.000 2.406 209 G HA2 0.181 4.141 3.960 0.000 0.000 0.680 209 G HA3 0.181 4.141 3.960 0.000 0.000 0.680 209 G C -0.266 174.692 174.900 0.096 0.000 1.338 209 G CA -0.235 44.911 45.100 0.076 0.000 0.941 209 G HN 1.483 nan 8.290 nan 0.000 0.633 210 S N -1.153 114.616 115.700 0.114 0.000 2.835 210 S HA 0.729 5.199 4.470 0.000 0.000 0.248 210 S C 0.308 174.952 174.600 0.073 0.000 1.070 210 S CA 0.874 59.143 58.200 0.115 0.000 1.090 210 S CB 0.674 63.954 63.200 0.134 0.000 0.978 210 S HN 1.702 nan 8.310 nan 0.000 0.510 211 S N -0.610 115.127 115.700 0.061 0.000 2.921 211 S HA 0.617 5.087 4.470 0.000 0.000 0.315 211 S C 0.491 175.108 174.600 0.028 0.000 1.087 211 S CA -0.551 57.638 58.200 -0.019 0.000 0.877 211 S CB 0.030 63.235 63.200 0.008 0.000 1.340 211 S HN 0.254 nan 8.310 nan 0.000 0.622 212 Y N 1.351 121.711 120.300 0.100 0.000 2.102 212 Y HA -0.155 4.395 4.550 0.000 0.000 0.280 212 Y C 3.016 178.995 175.900 0.131 0.000 1.178 212 Y CA 2.062 60.229 58.100 0.111 0.000 1.146 212 Y CB -0.943 37.558 38.460 0.067 0.000 0.968 212 Y HN 0.405 nan 8.280 nan 0.000 0.504 213 S N -0.375 115.481 115.700 0.260 0.000 2.368 213 S HA -0.218 4.252 4.470 0.000 0.000 0.225 213 S C 2.328 176.978 174.600 0.083 0.000 1.030 213 S CA 0.885 59.192 58.200 0.180 0.000 0.999 213 S CB -0.742 62.535 63.200 0.127 0.000 0.844 213 S HN 0.530 nan 8.310 nan 0.000 0.459 214 A N 1.823 124.682 122.820 0.065 0.000 1.842 214 A HA -0.224 4.096 4.320 0.000 0.000 0.217 214 A C 1.892 179.546 177.584 0.117 0.000 1.206 214 A CA 1.873 53.925 52.037 0.026 0.000 0.630 214 A CB -1.039 17.994 19.000 0.054 0.000 0.839 214 A HN 0.567 nan 8.150 nan 0.000 0.447 215 E N -0.874 119.466 120.200 0.235 0.000 2.095 215 E HA -0.329 4.021 4.350 0.000 0.000 0.212 215 E C 1.791 178.625 176.600 0.390 0.000 1.044 215 E CA 1.950 58.578 56.400 0.380 0.000 0.857 215 E CB -0.324 29.576 29.700 0.334 0.000 0.764 215 E HN 0.739 nan 8.360 nan 0.000 0.462 216 D N -0.478 120.115 120.400 0.322 0.000 2.213 216 D HA 0.006 4.646 4.640 0.000 0.000 0.205 216 D C 1.843 178.289 176.300 0.243 0.000 0.961 216 D CA 0.416 54.633 54.000 0.362 0.000 0.853 216 D CB 0.171 41.239 40.800 0.447 0.000 0.967 216 D HN 0.092 nan 8.370 nan 0.000 0.496 217 I N -0.127 120.441 120.570 -0.004 0.000 2.353 217 I HA -0.017 4.153 4.170 0.000 0.000 0.248 217 I C 2.411 178.339 176.117 -0.315 0.000 1.119 217 I CA 0.854 61.902 61.300 -0.421 0.000 1.417 217 I CB -0.411 37.083 38.000 -0.845 0.000 1.078 217 I HN 0.082 nan 8.210 nan 0.000 0.421 218 G N 0.561 109.222 108.800 -0.232 0.000 2.511 218 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 218 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 218 G C 1.726 176.652 174.900 0.044 0.000 1.218 218 G CA 1.121 45.944 45.100 -0.462 0.000 0.788 218 G HN 0.358 nan 8.290 nan 0.000 0.560 219 S N 0.300 116.322 115.700 0.537 0.000 2.381 219 S HA -0.253 4.217 4.470 0.000 0.000 0.230 219 S C 2.349 177.358 174.600 0.682 0.000 1.052 219 S CA 1.942 60.591 58.200 0.749 0.000 1.068 219 S CB -0.332 63.259 63.200 0.651 0.000 0.918 219 S HN 0.429 nan 8.310 nan 0.000 0.448 220 Q N 0.061 120.161 119.800 0.500 0.000 2.123 220 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 220 Q C 2.364 178.632 176.000 0.446 0.000 0.966 220 Q CA 1.255 57.369 55.803 0.518 0.000 0.845 220 Q CB -0.582 28.439 28.738 0.471 0.000 0.907 220 Q HN 0.589 nan 8.270 nan 0.000 0.439 221 C N -0.525 118.945 119.300 0.284 0.000 2.432 221 C HA -0.156 4.304 4.460 0.000 0.000 0.277 221 C C 2.346 177.486 174.990 0.250 0.000 1.249 221 C CA 0.882 60.042 59.018 0.237 0.000 1.725 221 C CB -1.188 26.557 27.740 0.007 0.000 2.028 221 C HN 0.650 nan 8.230 nan 0.000 0.477 222 Y N 2.370 122.749 120.300 0.131 0.000 2.014 222 Y HA -0.297 4.253 4.550 0.000 0.000 0.270 222 Y C 2.572 178.559 175.900 0.145 0.000 1.145 222 Y CA 2.428 60.628 58.100 0.166 0.000 1.106 222 Y CB -0.823 37.822 38.460 0.308 0.000 0.968 222 Y HN 0.260 nan 8.280 nan 0.000 0.484 223 K N -1.094 119.307 120.400 0.003 0.000 2.144 223 K HA -0.268 4.052 4.320 0.000 0.000 0.209 223 K C 0.902 177.254 176.600 -0.414 0.000 1.047 223 K CA 2.130 58.217 56.287 -0.333 0.000 0.927 223 K CB -0.522 31.805 32.500 -0.288 0.000 0.716 223 K HN 0.528 nan 8.250 nan 0.000 0.454 224 Y N -0.592 119.611 120.300 -0.160 0.000 2.607 224 Y HA 0.280 4.830 4.550 0.000 0.000 0.266 224 Y C 0.721 176.574 175.900 -0.078 0.000 1.178 224 Y CA 0.095 58.110 58.100 -0.143 0.000 1.226 224 Y CB 1.209 39.605 38.460 -0.106 0.000 1.144 224 Y HN 0.265 nan 8.280 nan 0.000 0.528 225 G N 0.254 109.047 108.800 -0.012 0.000 2.288 225 G HA2 -0.014 3.946 3.960 0.000 0.000 0.205 225 G HA3 -0.014 3.946 3.960 0.000 0.000 0.205 225 G C 0.011 174.943 174.900 0.054 0.000 1.071 225 G CA -0.273 44.817 45.100 -0.017 0.000 0.788 225 G HN 0.577 nan 8.290 nan 0.000 0.491 226 A N -0.033 122.840 122.820 0.088 0.000 2.388 226 A HA 0.721 5.041 4.320 0.000 0.000 0.257 226 A C 1.400 179.033 177.584 0.082 0.000 1.095 226 A CA 0.882 52.980 52.037 0.103 0.000 0.791 226 A CB 0.657 19.715 19.000 0.097 0.000 1.029 226 A HN 0.642 nan 8.150 nan 0.000 0.489 227 K N 0.832 121.273 120.400 0.069 0.000 2.026 227 K HA -0.109 4.211 4.320 0.000 0.000 0.208 227 K C 0.549 177.185 176.600 0.061 0.000 1.048 227 K CA 1.855 58.178 56.287 0.060 0.000 0.929 227 K CB -0.054 32.475 32.500 0.048 0.000 0.713 227 K HN 0.666 nan 8.250 nan 0.000 0.439 228 K N -0.317 120.101 120.400 0.030 0.000 2.562 228 K HA 0.344 4.664 4.320 0.000 0.000 0.267 228 K C -1.911 174.629 176.600 -0.101 0.000 0.938 228 K CA -0.678 55.610 56.287 0.001 0.000 0.840 228 K CB 1.349 33.852 32.500 0.005 0.000 1.390 228 K HN 0.014 nan 8.250 nan 0.000 0.428 229 L N 4.675 125.790 121.223 -0.181 0.000 2.410 229 L HA 0.601 4.941 4.340 0.000 0.000 0.270 229 L C -0.902 175.707 176.870 -0.435 0.000 0.983 229 L CA -0.908 53.648 54.840 -0.473 0.000 0.822 229 L CB 1.908 43.385 42.059 -0.971 0.000 1.285 229 L HN 0.508 nan 8.230 nan 0.000 0.409 230 I N 1.464 121.792 120.570 -0.404 0.000 2.439 230 I HA 0.341 4.511 4.170 0.000 0.000 0.285 230 I C -0.294 175.668 176.117 -0.258 0.000 1.021 230 I CA -0.241 60.901 61.300 -0.264 0.000 1.091 230 I CB 1.990 39.892 38.000 -0.162 0.000 1.242 230 I HN 0.488 nan 8.210 nan 0.000 0.439 231 S N 4.658 120.263 115.700 -0.159 0.000 2.554 231 S HA 0.612 5.082 4.470 0.000 0.000 0.278 231 S C -0.229 174.378 174.600 0.012 0.000 1.242 231 S CA -0.715 57.451 58.200 -0.056 0.000 1.051 231 S CB 1.338 64.573 63.200 0.059 0.000 0.986 231 S HN 0.807 nan 8.310 nan 0.000 0.502 232 C N 1.649 120.978 119.300 0.048 0.000 2.712 232 C HA 0.929 5.389 4.460 0.000 0.000 0.308 232 C C -1.158 173.903 174.990 0.117 0.000 1.201 232 C CA -1.322 57.739 59.018 0.070 0.000 1.554 232 C CB -0.260 27.543 27.740 0.104 0.000 2.117 232 C HN 0.914 nan 8.230 nan 0.000 0.480 233 Y N 0.182 120.514 120.300 0.054 0.000 2.446 233 Y HA 0.702 5.252 4.550 0.000 0.000 0.345 233 Y C 1.080 177.027 175.900 0.078 0.000 0.984 233 Y CA -1.266 56.870 58.100 0.060 0.000 1.058 233 Y CB 0.778 39.267 38.460 0.049 0.000 1.220 233 Y HN 0.842 nan 8.280 nan 0.000 0.455 234 R N 0.650 121.266 120.500 0.194 0.000 2.056 234 R HA -0.077 4.263 4.340 0.000 0.000 0.227 234 R C 1.234 177.643 176.300 0.181 0.000 1.149 234 R CA 2.582 58.768 56.100 0.143 0.000 0.937 234 R CB -0.389 30.006 30.300 0.158 0.000 0.835 234 R HN 1.046 nan 8.270 nan 0.000 0.430 235 T N -2.476 112.228 114.554 0.249 0.000 3.053 235 T HA 0.418 4.768 4.350 0.000 0.000 0.236 235 T C 0.600 175.472 174.700 0.287 0.000 0.996 235 T CA 0.196 62.426 62.100 0.217 0.000 1.185 235 T CB 0.210 69.155 68.868 0.128 0.000 0.892 235 T HN 0.246 nan 8.240 nan 0.000 0.432 236 A N 2.180 125.119 122.820 0.198 0.000 2.454 236 A HA 0.804 5.124 4.320 0.000 0.000 0.302 236 A C -3.086 174.205 177.584 -0.488 0.000 1.079 236 A CA -2.117 49.868 52.037 -0.087 0.000 0.731 236 A CB 1.217 20.168 19.000 -0.082 0.000 1.299 236 A HN 0.229 nan 8.150 nan 0.000 0.413 237 P HA 0.299 nan 4.420 nan 0.000 0.278 237 P C 0.913 177.990 177.300 -0.372 0.000 1.238 237 P CA -0.414 62.103 63.100 -0.971 0.000 0.794 237 P CB 0.615 31.787 31.700 -0.880 0.000 0.955 238 M N 1.324 120.834 119.600 -0.150 0.000 2.088 238 M HA -0.179 4.301 4.480 0.000 0.000 0.256 238 M C 1.519 177.611 176.300 -0.347 0.000 1.071 238 M CA 2.924 58.186 55.300 -0.064 0.000 1.097 238 M CB -0.964 31.814 32.600 0.297 0.000 1.315 238 M HN 0.804 nan 8.290 nan 0.000 0.406 239 G N -2.394 106.223 108.800 -0.305 0.000 2.231 239 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 239 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 239 G C -0.183 174.359 174.900 -0.597 0.000 0.996 239 G CA -0.295 44.522 45.100 -0.471 0.000 0.645 239 G HN 0.369 nan 8.290 nan 0.000 0.498 240 Y N 1.650 121.642 120.300 -0.515 0.000 2.299 240 Y HA 0.528 5.078 4.550 0.000 0.000 0.335 240 Y C 1.140 176.384 175.900 -1.093 0.000 1.287 240 Y CA -0.502 57.059 58.100 -0.898 0.000 1.424 240 Y CB 0.564 38.235 38.460 -1.314 0.000 1.326 240 Y HN -0.089 nan 8.280 nan 0.000 0.567 241 K N 2.423 122.434 120.400 -0.648 0.000 2.262 241 K HA 0.079 4.399 4.320 0.000 0.000 0.288 241 K C -1.343 174.874 176.600 -0.638 0.000 1.090 241 K CA -0.052 55.931 56.287 -0.507 0.000 0.918 241 K CB -0.265 32.072 32.500 -0.271 0.000 1.139 241 K HN 0.590 nan 8.250 nan 0.000 0.462 242 W N 3.929 125.023 121.300 -0.344 0.000 2.251 242 W HA 0.166 4.826 4.660 0.000 0.000 0.329 242 W C -1.263 175.081 176.519 -0.292 0.000 1.234 242 W CA -1.708 55.313 57.345 -0.540 0.000 1.228 242 W CB -0.284 28.592 29.460 -0.973 0.000 1.135 242 W HN 0.426 nan 8.180 nan 0.000 0.576 243 P HA -0.218 nan 4.420 nan 0.000 0.272 243 P C 0.956 178.316 177.300 0.100 0.000 1.225 243 P CA 0.306 63.393 63.100 -0.022 0.000 0.800 243 P CB 0.637 32.192 31.700 -0.242 0.000 0.894 244 E N 2.238 122.502 120.200 0.106 0.000 2.114 244 E HA -0.280 4.070 4.350 0.000 0.000 0.199 244 E C 0.578 177.265 176.600 0.145 0.000 1.008 244 E CA 1.915 58.383 56.400 0.114 0.000 0.810 244 E CB -0.550 29.212 29.700 0.103 0.000 0.739 244 E HN 0.556 nan 8.360 nan 0.000 0.456 245 N N -0.272 118.543 118.700 0.192 0.000 2.575 245 N HA -0.013 4.727 4.740 0.000 0.000 0.275 245 N C -1.024 174.626 175.510 0.233 0.000 1.202 245 N CA -0.242 52.920 53.050 0.187 0.000 0.945 245 N CB -0.547 38.049 38.487 0.180 0.000 1.247 245 N HN 0.162 nan 8.380 nan 0.000 0.510 246 W N 2.068 123.373 121.300 0.009 0.000 3.089 246 W HA 0.368 5.028 4.660 0.000 0.000 0.333 246 W C -1.815 174.680 176.519 -0.040 0.000 1.053 246 W CA -0.993 56.321 57.345 -0.052 0.000 1.257 246 W CB 0.990 30.407 29.460 -0.071 0.000 1.281 246 W HN -0.018 nan 8.180 nan 0.000 0.427 247 D N 3.470 124.063 120.400 0.321 0.000 2.228 247 D HA 0.320 4.960 4.640 0.000 0.000 0.247 247 D C -0.725 175.673 176.300 0.162 0.000 0.995 247 D CA -0.522 53.586 54.000 0.180 0.000 0.903 247 D CB 2.340 43.155 40.800 0.026 0.000 1.205 247 D HN 0.258 nan 8.370 nan 0.000 0.459 248 E N 0.781 121.056 120.200 0.125 0.000 2.151 248 E HA 0.364 4.714 4.350 0.000 0.000 0.275 248 E C -0.184 176.474 176.600 0.097 0.000 0.936 248 E CA -0.650 55.827 56.400 0.129 0.000 0.777 248 E CB 2.113 31.926 29.700 0.189 0.000 1.108 248 E HN 0.383 nan 8.360 nan 0.000 0.401 249 R N 1.786 122.302 120.500 0.027 0.000 2.836 249 R HA 0.627 4.967 4.340 0.000 0.000 0.269 249 R C -2.944 173.265 176.300 -0.152 0.000 1.010 249 R CA -2.271 53.792 56.100 -0.060 0.000 0.930 249 R CB 0.809 30.880 30.300 -0.381 0.000 1.218 249 R HN 0.128 nan 8.270 nan 0.000 0.473 250 P HA 0.008 nan 4.420 nan 0.000 0.274 250 P C -0.734 176.363 177.300 -0.338 0.000 1.260 250 P CA -0.517 62.111 63.100 -0.788 0.000 0.793 250 P CB 0.367 31.831 31.700 -0.394 0.000 1.048 251 N N 0.240 118.744 118.700 -0.327 0.000 2.353 251 N HA -0.030 4.710 4.740 0.000 0.000 0.248 251 N C -0.344 175.181 175.510 0.024 0.000 1.240 251 N CA 0.040 53.033 53.050 -0.094 0.000 0.862 251 N CB -0.317 38.149 38.487 -0.034 0.000 1.086 251 N HN 0.259 nan 8.380 nan 0.000 0.453 252 L N 3.727 124.896 121.223 -0.089 0.000 2.543 252 L HA -0.032 4.308 4.340 0.000 0.000 0.285 252 L C 1.134 177.870 176.870 -0.225 0.000 1.236 252 L CA 0.554 55.143 54.840 -0.419 0.000 0.871 252 L CB 0.539 42.133 42.059 -0.775 0.000 1.121 252 L HN 0.516 nan 8.230 nan 0.000 0.501 253 V N 1.680 121.469 119.914 -0.209 0.000 3.250 253 V HA 0.458 4.578 4.120 0.000 0.000 0.240 253 V C 0.450 176.523 176.094 -0.034 0.000 1.275 253 V CA 0.436 62.720 62.300 -0.026 0.000 1.206 253 V CB -0.312 31.505 31.823 -0.009 0.000 0.976 253 V HN 0.993 nan 8.190 nan 0.000 0.467 254 R N -0.863 119.572 120.500 -0.108 0.000 2.762 254 R HA 0.836 5.176 4.340 0.000 0.000 0.271 254 R C -2.295 173.972 176.300 -0.055 0.000 1.038 254 R CA -0.477 55.563 56.100 -0.101 0.000 0.906 254 R CB 2.192 32.408 30.300 -0.139 0.000 1.259 254 R HN 0.003 nan 8.270 nan 0.000 0.457 255 V N 0.008 119.918 119.914 -0.007 0.000 3.114 255 V HA 0.428 4.548 4.120 0.000 0.000 0.308 255 V C -1.184 175.006 176.094 0.160 0.000 1.168 255 V CA -0.611 61.767 62.300 0.131 0.000 1.015 255 V CB 2.277 34.182 31.823 0.137 0.000 1.050 255 V HN 0.863 nan 8.190 nan 0.000 0.433 256 D N 0.468 121.047 120.400 0.300 0.000 2.689 256 D HA 0.318 4.958 4.640 0.000 0.000 0.255 256 D C 0.818 177.275 176.300 0.262 0.000 1.113 256 D CA -0.202 53.942 54.000 0.241 0.000 1.115 256 D CB 2.722 43.740 40.800 0.364 0.000 1.334 256 D HN 0.503 nan 8.370 nan 0.000 0.621 257 T N -0.115 114.526 114.554 0.145 0.000 2.849 257 T HA -0.157 4.193 4.350 0.000 0.000 0.270 257 T C 0.953 175.630 174.700 -0.038 0.000 1.066 257 T CA 1.573 63.703 62.100 0.051 0.000 1.130 257 T CB -0.022 68.855 68.868 0.014 0.000 0.864 257 T HN 0.527 nan 8.240 nan 0.000 0.481 258 E N -1.287 118.966 120.200 0.089 0.000 2.671 258 E HA 0.152 4.502 4.350 0.000 0.000 0.204 258 E C -0.418 176.315 176.600 0.223 0.000 0.940 258 E CA -0.400 56.030 56.400 0.050 0.000 1.328 258 E CB 0.454 30.141 29.700 -0.021 0.000 1.214 258 E HN 0.206 nan 8.360 nan 0.000 0.624 259 N N 1.241 120.114 118.700 0.288 0.000 2.312 259 N HA 0.614 5.354 4.740 0.000 0.000 0.296 259 N C -1.179 174.444 175.510 0.189 0.000 1.193 259 N CA -0.442 52.718 53.050 0.184 0.000 0.773 259 N CB 2.151 40.676 38.487 0.063 0.000 1.435 259 N HN 0.153 nan 8.380 nan 0.000 0.484 260 A N 0.853 123.631 122.820 -0.070 0.000 2.340 260 A HA 0.748 5.068 4.320 0.000 0.000 0.331 260 A C -1.679 175.587 177.584 -0.529 0.000 1.140 260 A CA -0.445 51.459 52.037 -0.221 0.000 0.801 260 A CB 0.683 19.459 19.000 -0.374 0.000 1.234 260 A HN 0.599 nan 8.150 nan 0.000 0.469 261 Y N 0.170 120.121 120.300 -0.581 0.000 2.373 261 Y HA 0.621 5.171 4.550 0.000 0.000 0.336 261 Y C -0.665 174.902 175.900 -0.555 0.000 0.979 261 Y CA -0.659 57.226 58.100 -0.359 0.000 1.080 261 Y CB 1.664 40.033 38.460 -0.152 0.000 1.190 261 Y HN 0.603 nan 8.280 nan 0.000 0.446 262 F N -0.302 119.667 119.950 0.032 0.000 2.594 262 F HA 0.635 5.162 4.527 0.000 0.000 0.335 262 F C 1.209 177.002 175.800 -0.012 0.000 1.058 262 F CA -1.154 56.830 58.000 -0.028 0.000 0.981 262 F CB 1.383 40.336 39.000 -0.079 0.000 1.289 262 F HN 0.548 nan 8.300 nan 0.000 0.490 263 A N -0.047 122.865 122.820 0.153 0.000 2.125 263 A HA -0.139 4.181 4.320 0.000 0.000 0.219 263 A C 1.735 179.361 177.584 0.070 0.000 1.156 263 A CA 1.546 53.628 52.037 0.074 0.000 0.671 263 A CB -0.791 18.223 19.000 0.023 0.000 0.794 263 A HN 0.837 nan 8.150 nan 0.000 0.459 264 D N -0.640 119.811 120.400 0.084 0.000 2.191 264 D HA -0.131 4.509 4.640 0.000 0.000 0.190 264 D C 1.738 178.081 176.300 0.071 0.000 1.007 264 D CA 2.557 56.593 54.000 0.059 0.000 0.865 264 D CB -0.314 40.511 40.800 0.041 0.000 0.929 264 D HN 0.710 nan 8.370 nan 0.000 0.447 265 G N -1.328 107.537 108.800 0.109 0.000 2.195 265 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 265 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 265 G C 0.498 175.469 174.900 0.118 0.000 0.990 265 G CA 0.796 45.960 45.100 0.107 0.000 0.639 265 G HN 0.665 nan 8.290 nan 0.000 0.514 266 S N -0.546 115.227 115.700 0.122 0.000 2.641 266 S HA 0.785 5.255 4.470 0.000 0.000 0.261 266 S C 0.178 174.842 174.600 0.107 0.000 1.257 266 S CA 0.557 58.809 58.200 0.085 0.000 0.983 266 S CB 1.976 65.177 63.200 0.003 0.000 0.990 266 S HN 1.082 nan 8.310 nan 0.000 0.572 267 S N 0.038 115.743 115.700 0.009 0.000 2.533 267 S HA 0.577 5.047 4.470 0.000 0.000 0.271 267 S C -1.708 172.851 174.600 -0.069 0.000 1.143 267 S CA -0.698 57.403 58.200 -0.166 0.000 0.891 267 S CB 1.494 64.516 63.200 -0.295 0.000 1.105 267 S HN 0.726 nan 8.310 nan 0.000 0.468 268 E N 1.365 121.526 120.200 -0.065 0.000 2.372 268 E HA 0.234 4.584 4.350 0.000 0.000 0.279 268 E C -1.346 175.255 176.600 0.001 0.000 0.946 268 E CA -0.752 55.647 56.400 -0.002 0.000 0.769 268 E CB 2.334 32.071 29.700 0.061 0.000 1.230 268 E HN 0.487 nan 8.360 nan 0.000 0.442 269 K N 1.228 121.639 120.400 0.018 0.000 2.298 269 K HA 0.376 4.696 4.320 0.000 0.000 0.280 269 K C -0.921 175.725 176.600 0.076 0.000 1.032 269 K CA -0.189 56.127 56.287 0.049 0.000 0.958 269 K CB 0.708 33.229 32.500 0.035 0.000 0.978 269 K HN 0.160 nan 8.250 nan 0.000 0.472 270 V N 4.022 124.019 119.914 0.139 0.000 2.760 270 V HA 0.132 4.252 4.120 0.000 0.000 0.309 270 V C -0.238 176.006 176.094 0.249 0.000 1.077 270 V CA -0.694 61.708 62.300 0.171 0.000 0.910 270 V CB 1.941 33.860 31.823 0.161 0.000 1.008 270 V HN 0.943 nan 8.190 nan 0.000 0.424 271 D N 2.398 122.910 120.400 0.188 0.000 2.301 271 D HA 0.353 4.993 4.640 0.000 0.000 0.206 271 D C 0.444 176.917 176.300 0.287 0.000 0.979 271 D CA 1.051 55.161 54.000 0.183 0.000 0.874 271 D CB 1.340 42.222 40.800 0.137 0.000 0.968 271 D HN 0.658 nan 8.370 nan 0.000 0.510 272 A N 0.482 123.455 122.820 0.254 0.000 2.555 272 A HA 0.573 4.893 4.320 0.000 0.000 0.297 272 A C -1.369 176.163 177.584 -0.087 0.000 1.060 272 A CA -0.597 51.543 52.037 0.171 0.000 0.710 272 A CB 1.043 20.154 19.000 0.186 0.000 1.282 272 A HN -0.001 nan 8.150 nan 0.000 0.399 273 I N 2.368 122.820 120.570 -0.197 0.000 2.378 273 I HA 0.461 4.631 4.170 0.000 0.000 0.291 273 I C -0.725 175.218 176.117 -0.290 0.000 0.992 273 I CA -0.418 60.683 61.300 -0.331 0.000 1.154 273 I CB 1.725 39.418 38.000 -0.512 0.000 1.315 273 I HN 0.493 nan 8.210 nan 0.000 0.448 274 I N 6.917 127.301 120.570 -0.310 0.000 2.355 274 I HA 0.308 4.478 4.170 0.000 0.000 0.288 274 I C -0.443 175.519 176.117 -0.258 0.000 0.999 274 I CA -0.550 60.576 61.300 -0.290 0.000 1.163 274 I CB 1.443 39.198 38.000 -0.408 0.000 1.316 274 I HN 0.345 nan 8.210 nan 0.000 0.454 275 L N 6.322 127.416 121.223 -0.214 0.000 2.325 275 L HA 0.216 4.556 4.340 0.000 0.000 0.284 275 L C -0.238 176.378 176.870 -0.424 0.000 1.089 275 L CA -0.203 54.518 54.840 -0.198 0.000 0.836 275 L CB 0.427 42.466 42.059 -0.034 0.000 1.184 275 L HN 0.723 nan 8.230 nan 0.000 0.444 276 C N 1.379 120.514 119.300 -0.275 0.000 2.541 276 C HA 0.186 4.646 4.460 0.000 0.000 0.405 276 C C 1.601 176.530 174.990 -0.102 0.000 1.345 276 C CA -0.465 58.400 59.018 -0.256 0.000 1.677 276 C CB -1.368 26.281 27.740 -0.150 0.000 2.361 276 C HN 0.858 nan 8.230 nan 0.000 0.583 277 T N -2.012 112.490 114.554 -0.086 0.000 3.092 277 T HA 0.500 4.850 4.350 0.000 0.000 0.258 277 T C 1.061 175.932 174.700 0.285 0.000 1.031 277 T CA 0.590 62.783 62.100 0.156 0.000 0.925 277 T CB 0.359 69.337 68.868 0.184 0.000 1.036 277 T HN 1.039 nan 8.240 nan 0.000 0.544 278 G N 0.950 109.840 108.800 0.149 0.000 2.615 278 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 278 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 278 G C -1.154 173.699 174.900 -0.078 0.000 1.339 278 G CA -0.814 44.383 45.100 0.162 0.000 0.884 278 G HN 0.423 nan 8.290 nan 0.000 0.559 279 Y N -0.696 119.826 120.300 0.370 0.000 2.609 279 Y HA 0.719 5.269 4.550 0.000 0.000 0.342 279 Y C 0.822 176.823 175.900 0.167 0.000 1.058 279 Y CA -0.559 57.686 58.100 0.241 0.000 1.055 279 Y CB 1.792 40.403 38.460 0.252 0.000 1.292 279 Y HN 0.814 nan 8.280 nan 0.000 0.476 280 I N -1.604 119.111 120.570 0.241 0.000 2.603 280 I HA 0.573 4.743 4.170 0.000 0.000 0.300 280 I C -1.085 175.078 176.117 0.076 0.000 1.017 280 I CA -1.087 60.304 61.300 0.152 0.000 1.098 280 I CB 1.737 39.787 38.000 0.083 0.000 1.279 280 I HN 0.523 nan 8.210 nan 0.000 0.437 281 H N 3.476 122.517 119.070 -0.048 0.000 3.017 281 H HA 0.303 4.859 4.556 0.000 0.000 0.276 281 H C -1.002 174.154 175.328 -0.286 0.000 1.062 281 H CA 0.590 56.511 56.048 -0.210 0.000 1.486 281 H CB -0.249 29.447 29.762 -0.111 0.000 1.507 281 H HN 0.524 nan 8.280 nan 0.000 0.508 282 H N 3.688 122.391 119.070 -0.612 0.000 2.823 282 H HA 0.280 4.836 4.556 0.000 0.000 0.332 282 H C -1.584 173.331 175.328 -0.688 0.000 0.980 282 H CA -1.246 54.533 56.048 -0.448 0.000 1.286 282 H CB 0.066 29.697 29.762 -0.218 0.000 1.541 282 H HN 0.435 nan 8.280 nan 0.000 0.521 283 F N 7.218 126.876 119.950 -0.487 0.000 2.564 283 F HA 0.295 4.822 4.527 0.000 0.000 0.361 283 F C -1.779 173.478 175.800 -0.904 0.000 1.161 283 F CA -1.954 55.564 58.000 -0.802 0.000 1.198 283 F CB 1.656 40.222 39.000 -0.723 0.000 1.424 283 F HN 0.481 nan 8.300 nan 0.000 0.517 284 P HA -0.104 nan 4.420 nan 0.000 0.237 284 P C 0.846 178.076 177.300 -0.117 0.000 1.178 284 P CA 0.838 63.725 63.100 -0.355 0.000 0.766 284 P CB -0.306 31.261 31.700 -0.222 0.000 0.876 285 F N -2.571 117.399 119.950 0.034 0.000 2.693 285 F HA 0.426 4.953 4.527 0.000 0.000 0.303 285 F C 0.217 176.121 175.800 0.173 0.000 1.097 285 F CA -0.811 57.252 58.000 0.106 0.000 1.330 285 F CB -0.484 38.552 39.000 0.060 0.000 1.067 285 F HN -0.316 nan 8.300 nan 0.000 0.565 286 L N 1.495 122.647 121.223 -0.119 0.000 2.362 286 L HA 0.461 4.801 4.340 0.000 0.000 0.271 286 L C -0.510 176.350 176.870 -0.017 0.000 1.002 286 L CA -1.110 53.667 54.840 -0.104 0.000 0.818 286 L CB 1.335 43.182 42.059 -0.353 0.000 1.298 286 L HN -0.025 nan 8.230 nan 0.000 0.420 287 N N 0.657 119.372 118.700 0.024 0.000 2.413 287 N HA 0.167 4.907 4.740 0.000 0.000 0.266 287 N C 0.347 175.851 175.510 -0.010 0.000 1.238 287 N CA -0.527 52.554 53.050 0.052 0.000 0.972 287 N CB 0.633 39.188 38.487 0.114 0.000 1.210 287 N HN 0.449 nan 8.380 nan 0.000 0.547 288 D N -0.118 120.299 120.400 0.028 0.000 2.265 288 D HA -0.151 4.489 4.640 0.000 0.000 0.208 288 D C 1.057 177.412 176.300 0.091 0.000 0.977 288 D CA 0.911 54.940 54.000 0.048 0.000 0.871 288 D CB -0.115 40.720 40.800 0.058 0.000 0.925 288 D HN 0.585 nan 8.370 nan 0.000 0.485 289 D N -0.083 120.363 120.400 0.077 0.000 2.264 289 D HA -0.138 4.502 4.640 0.000 0.000 0.208 289 D C 1.725 178.159 176.300 0.223 0.000 0.966 289 D CA 0.601 54.684 54.000 0.137 0.000 0.864 289 D CB -0.213 40.648 40.800 0.103 0.000 0.933 289 D HN 0.300 nan 8.370 nan 0.000 0.499 290 L N -1.173 119.992 121.223 -0.096 0.000 2.878 290 L HA 0.227 4.567 4.340 0.000 0.000 0.253 290 L C 1.124 177.311 176.870 -1.138 0.000 1.135 290 L CA -0.502 53.894 54.840 -0.740 0.000 0.943 290 L CB 0.657 42.129 42.059 -0.979 0.000 1.307 290 L HN -0.195 nan 8.230 nan 0.000 0.545 291 R N 2.060 122.239 120.500 -0.535 0.000 2.288 291 R HA 0.217 4.557 4.340 0.000 0.000 0.330 291 R C -0.427 175.647 176.300 -0.377 0.000 1.069 291 R CA -0.507 55.328 56.100 -0.442 0.000 0.941 291 R CB 0.641 30.849 30.300 -0.152 0.000 0.998 291 R HN -0.036 nan 8.270 nan 0.000 0.452 292 L N 5.651 126.513 121.223 -0.603 0.000 2.455 292 L HA 0.162 4.502 4.340 0.000 0.000 0.272 292 L C -1.120 175.752 176.870 0.004 0.000 1.174 292 L CA 0.416 55.060 54.840 -0.326 0.000 0.869 292 L CB 1.217 42.808 42.059 -0.781 0.000 1.130 292 L HN 0.359 nan 8.230 nan 0.000 0.474 293 V N 5.354 125.292 119.914 0.041 0.000 2.376 293 V HA 0.665 4.785 4.120 0.000 0.000 0.287 293 V C 0.007 176.058 176.094 -0.073 0.000 1.015 293 V CA -0.263 62.049 62.300 0.021 0.000 0.834 293 V CB 1.190 33.043 31.823 0.050 0.000 1.001 293 V HN 0.939 nan 8.190 nan 0.000 0.428 294 T N 3.842 118.287 114.554 -0.181 0.000 2.830 294 T HA 0.342 4.692 4.350 0.000 0.000 0.322 294 T C -1.183 173.339 174.700 -0.297 0.000 1.501 294 T CA -0.739 61.200 62.100 -0.268 0.000 1.036 294 T CB 1.612 70.251 68.868 -0.383 0.000 1.379 294 T HN 0.793 nan 8.240 nan 0.000 0.493 295 N N 2.420 121.013 118.700 -0.177 0.000 2.445 295 N HA 0.203 4.943 4.740 0.000 0.000 0.264 295 N C -0.300 175.162 175.510 -0.080 0.000 1.227 295 N CA -0.476 52.520 53.050 -0.089 0.000 0.963 295 N CB 0.258 38.718 38.487 -0.046 0.000 1.188 295 N HN 0.592 nan 8.380 nan 0.000 0.491 296 N N -0.027 118.727 118.700 0.091 0.000 2.438 296 N HA 0.056 4.796 4.740 0.000 0.000 0.267 296 N C -0.620 174.985 175.510 0.158 0.000 1.222 296 N CA -0.022 53.148 53.050 0.200 0.000 0.930 296 N CB 0.050 38.753 38.487 0.360 0.000 1.083 296 N HN 0.720 nan 8.380 nan 0.000 0.476 297 R N 1.862 122.443 120.500 0.134 0.000 2.741 297 R HA 0.233 4.573 4.340 0.000 0.000 0.276 297 R C -0.230 176.190 176.300 0.199 0.000 1.028 297 R CA -0.859 55.333 56.100 0.154 0.000 0.865 297 R CB 0.136 30.492 30.300 0.094 0.000 1.268 297 R HN 0.265 nan 8.270 nan 0.000 0.475 298 L N -0.424 120.961 121.223 0.269 0.000 2.217 298 L HA 0.164 4.504 4.340 0.000 0.000 0.211 298 L C 0.479 177.618 176.870 0.448 0.000 1.107 298 L CA 0.944 56.018 54.840 0.391 0.000 0.783 298 L CB 0.039 42.373 42.059 0.459 0.000 0.919 298 L HN 0.451 nan 8.230 nan 0.000 0.442 299 W N 2.091 123.456 121.300 0.108 0.000 2.387 299 W HA 0.308 4.968 4.660 0.000 0.000 0.285 299 W C -2.772 173.753 176.519 0.011 0.000 1.011 299 W CA -1.945 55.438 57.345 0.065 0.000 1.576 299 W CB 1.147 30.712 29.460 0.174 0.000 1.540 299 W HN -0.177 nan 8.180 nan 0.000 0.383 300 P HA -0.005 nan 4.420 nan 0.000 0.269 300 P C -0.256 176.782 177.300 -0.436 0.000 1.209 300 P CA -0.007 62.897 63.100 -0.328 0.000 0.776 300 P CB 1.024 32.514 31.700 -0.350 0.000 0.876 301 L N 3.247 124.354 121.223 -0.192 0.000 2.399 301 L HA 0.290 4.630 4.340 0.000 0.000 0.266 301 L C 0.843 177.641 176.870 -0.120 0.000 1.114 301 L CA 0.508 55.288 54.840 -0.100 0.000 0.804 301 L CB -0.452 41.608 42.059 0.002 0.000 1.146 301 L HN 0.492 nan 8.230 nan 0.000 0.451 302 N N 0.703 119.344 118.700 -0.098 0.000 3.016 302 N HA -0.162 4.578 4.740 0.000 0.000 0.223 302 N C -1.316 174.140 175.510 -0.090 0.000 0.922 302 N CA 0.781 53.726 53.050 -0.175 0.000 0.998 302 N CB -1.123 37.159 38.487 -0.343 0.000 1.064 302 N HN 0.373 nan 8.380 nan 0.000 0.566 303 L N 1.159 122.343 121.223 -0.064 0.000 2.316 303 L HA 0.428 4.768 4.340 0.000 0.000 0.280 303 L C -0.230 176.678 176.870 0.063 0.000 1.006 303 L CA -0.925 53.923 54.840 0.014 0.000 0.836 303 L CB 0.758 42.743 42.059 -0.124 0.000 1.221 303 L HN 0.072 nan 8.230 nan 0.000 0.418 304 Y N 5.335 125.685 120.300 0.083 0.000 2.402 304 Y HA 0.089 4.639 4.550 0.000 0.000 0.333 304 Y C 0.831 176.834 175.900 0.171 0.000 1.076 304 Y CA -0.464 57.728 58.100 0.153 0.000 1.299 304 Y CB 0.462 39.023 38.460 0.168 0.000 1.197 304 Y HN 0.523 nan 8.280 nan 0.000 0.517 305 K N 4.096 124.255 120.400 -0.401 0.000 3.088 305 K HA -0.229 4.091 4.320 0.000 0.000 0.273 305 K C 0.934 177.515 176.600 -0.031 0.000 1.111 305 K CA 1.027 57.107 56.287 -0.345 0.000 0.803 305 K CB -2.035 29.991 32.500 -0.790 0.000 1.226 305 K HN 1.423 nan 8.250 nan 0.000 0.485 306 G N -0.905 107.756 108.800 -0.231 0.000 2.175 306 G HA2 -0.394 3.566 3.960 0.000 0.000 0.265 306 G HA3 -0.394 3.566 3.960 0.000 0.000 0.265 306 G C 0.611 175.489 174.900 -0.037 0.000 0.979 306 G CA 1.432 46.254 45.100 -0.464 0.000 0.663 306 G HN 1.011 nan 8.290 nan 0.000 0.533 307 V N -3.737 116.268 119.914 0.153 0.000 3.305 307 V HA 0.531 4.651 4.120 0.000 0.000 0.247 307 V C 0.940 177.298 176.094 0.441 0.000 1.426 307 V CA 0.851 63.349 62.300 0.330 0.000 1.162 307 V CB 0.592 32.652 31.823 0.395 0.000 0.961 307 V HN 0.522 nan 8.190 nan 0.000 0.449 308 V N 2.750 122.922 119.914 0.430 0.000 2.432 308 V HA 0.214 4.334 4.120 0.000 0.000 0.271 308 V C -0.007 176.269 176.094 0.304 0.000 1.046 308 V CA -0.427 62.060 62.300 0.312 0.000 0.945 308 V CB 0.860 32.903 31.823 0.367 0.000 0.992 308 V HN 0.652 nan 8.190 nan 0.000 0.471 309 W N 4.983 126.312 121.300 0.048 0.000 2.469 309 W HA 0.112 4.772 4.660 0.000 0.000 0.321 309 W C 0.826 177.359 176.519 0.023 0.000 1.415 309 W CA -0.349 57.056 57.345 0.100 0.000 1.308 309 W CB 0.597 30.158 29.460 0.168 0.000 1.368 309 W HN 0.812 nan 8.180 nan 0.000 0.546 310 E N 2.291 122.261 120.200 -0.383 0.000 2.150 310 E HA -0.217 4.133 4.350 0.000 0.000 0.193 310 E C 1.158 177.516 176.600 -0.404 0.000 0.985 310 E CA 1.292 57.496 56.400 -0.327 0.000 0.814 310 E CB 0.264 29.806 29.700 -0.263 0.000 0.752 310 E HN 0.451 nan 8.360 nan 0.000 0.466 311 D N -0.042 119.925 120.400 -0.722 0.000 2.347 311 D HA -0.032 4.608 4.640 0.000 0.000 0.213 311 D C 0.303 176.481 176.300 -0.202 0.000 0.985 311 D CA 0.629 54.365 54.000 -0.438 0.000 0.879 311 D CB 0.196 40.727 40.800 -0.448 0.000 0.919 311 D HN -0.023 nan 8.370 nan 0.000 0.526 312 N N -0.096 118.537 118.700 -0.112 0.000 2.839 312 N HA 0.061 4.801 4.740 0.000 0.000 0.230 312 N C -2.553 172.994 175.510 0.061 0.000 1.388 312 N CA -1.049 52.004 53.050 0.004 0.000 0.747 312 N CB 1.398 39.901 38.487 0.025 0.000 1.411 312 N HN -0.221 nan 8.380 nan 0.000 0.556 313 P HA -0.016 nan 4.420 nan 0.000 0.242 313 P C 0.235 177.458 177.300 -0.129 0.000 1.198 313 P CA 0.659 63.717 63.100 -0.071 0.000 0.756 313 P CB 0.114 31.807 31.700 -0.012 0.000 0.911 314 K N -1.416 119.002 120.400 0.030 0.000 2.374 314 K HA 0.144 4.464 4.320 0.000 0.000 0.196 314 K C 0.163 176.849 176.600 0.144 0.000 1.023 314 K CA -0.078 56.376 56.287 0.278 0.000 1.103 314 K CB 0.125 32.819 32.500 0.324 0.000 0.848 314 K HN 0.144 nan 8.250 nan 0.000 0.528 315 F N 0.869 120.626 119.950 -0.322 0.000 2.482 315 F HA 0.423 4.950 4.527 0.000 0.000 0.331 315 F C -0.916 174.552 175.800 -0.554 0.000 1.115 315 F CA -1.125 56.631 58.000 -0.406 0.000 0.955 315 F CB 0.922 39.732 39.000 -0.317 0.000 1.136 315 F HN -0.244 nan 8.300 nan 0.000 0.452 316 F N 4.283 123.920 119.950 -0.522 0.000 2.577 316 F HA 0.520 5.047 4.527 0.000 0.000 0.318 316 F C -1.357 174.178 175.800 -0.442 0.000 1.065 316 F CA -1.052 56.811 58.000 -0.228 0.000 0.929 316 F CB 1.687 40.587 39.000 -0.167 0.000 1.237 316 F HN 0.266 nan 8.300 nan 0.000 0.468 317 Y N 2.763 123.154 120.300 0.151 0.000 2.376 317 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 317 Y C -0.550 175.414 175.900 0.107 0.000 0.965 317 Y CA -0.982 57.161 58.100 0.073 0.000 1.078 317 Y CB 1.612 40.121 38.460 0.081 0.000 1.193 317 Y HN 0.198 nan 8.280 nan 0.000 0.452 318 I N 2.337 123.043 120.570 0.227 0.000 2.433 318 I HA 0.356 4.526 4.170 0.000 0.000 0.292 318 I C 0.845 177.047 176.117 0.141 0.000 1.001 318 I CA -0.665 60.736 61.300 0.168 0.000 1.119 318 I CB 1.161 39.200 38.000 0.065 0.000 1.289 318 I HN 0.901 nan 8.210 nan 0.000 0.438 319 G N 5.815 114.744 108.800 0.216 0.000 2.221 319 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 319 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 319 G C 0.653 175.750 174.900 0.329 0.000 1.041 319 G CA -0.053 45.187 45.100 0.233 0.000 0.807 319 G HN 0.476 nan 8.290 nan 0.000 0.502 320 M N -0.935 118.833 119.600 0.279 0.000 2.502 320 M HA 0.190 4.670 4.480 0.000 0.000 0.243 320 M C 1.357 177.649 176.300 -0.013 0.000 1.130 320 M CA 0.648 56.053 55.300 0.175 0.000 1.055 320 M CB -0.266 32.400 32.600 0.111 0.000 1.457 320 M HN 0.398 nan 8.290 nan 0.000 0.488 321 Q N 0.907 120.808 119.800 0.168 0.000 2.443 321 Q HA 0.098 4.439 4.340 0.000 0.000 0.232 321 Q C -0.086 176.124 176.000 0.351 0.000 1.026 321 Q CA 0.168 56.077 55.803 0.178 0.000 0.924 321 Q CB 0.362 29.243 28.738 0.239 0.000 1.256 321 Q HN 0.052 nan 8.270 nan 0.000 0.519 322 D N 0.373 120.979 120.400 0.344 0.000 2.382 322 D HA 0.006 4.646 4.640 0.000 0.000 0.240 322 D C -0.932 175.633 176.300 0.442 0.000 1.146 322 D CA 0.222 54.501 54.000 0.464 0.000 0.897 322 D CB 0.646 41.673 40.800 0.379 0.000 1.197 322 D HN 0.270 nan 8.370 nan 0.000 0.432 323 Q N 2.068 122.095 119.800 0.378 0.000 2.333 323 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 323 Q C -0.298 175.695 176.000 -0.011 0.000 1.007 323 Q CA -0.578 55.398 55.803 0.288 0.000 0.810 323 Q CB 1.753 30.716 28.738 0.376 0.000 1.264 323 Q HN 0.629 nan 8.270 nan 0.000 0.452 324 W N 0.610 122.028 121.300 0.196 0.000 3.203 324 W HA 0.171 4.831 4.660 0.000 0.000 0.255 324 W C -0.001 176.473 176.519 -0.075 0.000 0.959 324 W CA -0.086 57.215 57.345 -0.073 0.000 2.066 324 W CB 0.046 29.373 29.460 -0.221 0.000 1.143 324 W HN 0.530 nan 8.180 nan 0.000 0.595 325 Y N 1.946 122.412 120.300 0.277 0.000 2.459 325 Y HA 0.086 4.636 4.550 0.000 0.000 0.349 325 Y C 1.513 177.428 175.900 0.025 0.000 1.266 325 Y CA 0.913 59.147 58.100 0.224 0.000 1.483 325 Y CB 0.476 39.068 38.460 0.219 0.000 1.362 325 Y HN -0.029 nan 8.280 nan 0.000 0.628 326 S N -0.646 115.031 115.700 -0.039 0.000 4.848 326 S HA 0.102 4.572 4.470 0.000 0.000 0.151 326 S C 1.224 175.267 174.600 -0.929 0.000 1.055 326 S CA -0.222 57.697 58.200 -0.469 0.000 1.208 326 S CB -0.204 62.892 63.200 -0.173 0.000 2.035 326 S HN 0.346 nan 8.310 nan 0.000 0.792 327 F N 3.368 122.995 119.950 -0.537 0.000 2.043 327 F HA -0.086 4.441 4.527 0.000 0.000 0.297 327 F C 2.571 178.292 175.800 -0.132 0.000 1.118 327 F CA 1.221 59.081 58.000 -0.233 0.000 1.202 327 F CB -1.836 37.053 39.000 -0.185 0.000 0.965 327 F HN 0.447 nan 8.300 nan 0.000 0.482 328 N N 0.060 118.813 118.700 0.088 0.000 2.112 328 N HA -0.310 4.430 4.740 0.000 0.000 0.200 328 N C 1.985 177.497 175.510 0.004 0.000 1.011 328 N CA 2.218 55.317 53.050 0.081 0.000 0.891 328 N CB -0.355 38.227 38.487 0.157 0.000 1.060 328 N HN 0.322 nan 8.380 nan 0.000 0.478 329 M N -0.151 119.402 119.600 -0.078 0.000 2.098 329 M HA -0.125 4.355 4.480 0.000 0.000 0.262 329 M C 1.562 177.898 176.300 0.060 0.000 1.072 329 M CA 1.369 56.632 55.300 -0.061 0.000 1.133 329 M CB -0.114 32.485 32.600 -0.001 0.000 1.344 329 M HN 0.012 nan 8.290 nan 0.000 0.414 330 F N 1.320 121.375 119.950 0.176 0.000 2.120 330 F HA -0.263 4.264 4.527 0.000 0.000 0.300 330 F C 1.999 177.847 175.800 0.080 0.000 1.095 330 F CA 1.216 59.310 58.000 0.157 0.000 1.249 330 F CB -1.852 37.276 39.000 0.215 0.000 0.995 330 F HN 0.245 nan 8.300 nan 0.000 0.480 331 D N 0.221 120.723 120.400 0.170 0.000 2.084 331 D HA -0.132 4.508 4.640 0.000 0.000 0.194 331 D C 2.419 178.549 176.300 -0.282 0.000 0.990 331 D CA 1.693 55.660 54.000 -0.054 0.000 0.826 331 D CB -0.786 39.791 40.800 -0.371 0.000 0.971 331 D HN 0.188 nan 8.370 nan 0.000 0.453 332 A N 0.549 123.087 122.820 -0.470 0.000 1.948 332 A HA -0.278 4.043 4.320 0.000 0.000 0.220 332 A C 2.098 179.614 177.584 -0.114 0.000 1.177 332 A CA 1.738 53.520 52.037 -0.425 0.000 0.636 332 A CB -0.620 18.154 19.000 -0.376 0.000 0.815 332 A HN 0.268 nan 8.150 nan 0.000 0.449 333 Q N -0.912 118.885 119.800 -0.005 0.000 2.020 333 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 333 Q C 2.534 178.618 176.000 0.140 0.000 0.974 333 Q CA 1.254 57.127 55.803 0.117 0.000 0.829 333 Q CB -0.379 28.480 28.738 0.201 0.000 0.894 333 Q HN 0.669 nan 8.270 nan 0.000 0.433 334 A N 0.721 123.617 122.820 0.126 0.000 1.908 334 A HA -0.201 4.119 4.320 0.000 0.000 0.218 334 A C 1.777 179.322 177.584 -0.065 0.000 1.181 334 A CA 1.073 53.119 52.037 0.015 0.000 0.627 334 A CB -1.096 17.938 19.000 0.056 0.000 0.818 334 A HN 0.562 nan 8.150 nan 0.000 0.445 335 W N -1.595 119.587 121.300 -0.196 0.000 2.363 335 W HA -0.195 4.465 4.660 0.000 0.000 0.296 335 W C 2.206 178.632 176.519 -0.156 0.000 1.212 335 W CA 1.590 58.824 57.345 -0.184 0.000 1.260 335 W CB -0.428 28.979 29.460 -0.089 0.000 1.131 335 W HN 0.616 nan 8.180 nan 0.000 0.530 336 Y N 1.124 121.438 120.300 0.023 0.000 2.109 336 Y HA -0.147 4.403 4.550 0.000 0.000 0.285 336 Y C 2.485 178.313 175.900 -0.119 0.000 1.131 336 Y CA 2.442 60.523 58.100 -0.031 0.000 1.121 336 Y CB -1.037 37.409 38.460 -0.024 0.000 0.987 336 Y HN -0.139 nan 8.280 nan 0.000 0.495 337 A N 1.434 124.085 122.820 -0.281 0.000 1.903 337 A HA -0.350 3.970 4.320 0.000 0.000 0.219 337 A C 2.321 179.454 177.584 -0.752 0.000 1.191 337 A CA 2.908 54.584 52.037 -0.602 0.000 0.638 337 A CB -1.035 17.638 19.000 -0.545 0.000 0.823 337 A HN 0.699 nan 8.150 nan 0.000 0.451 338 R N -0.663 119.422 120.500 -0.691 0.000 2.092 338 R HA -0.125 4.215 4.340 0.000 0.000 0.231 338 R C 1.332 177.291 176.300 -0.570 0.000 1.119 338 R CA 1.903 57.486 56.100 -0.862 0.000 0.970 338 R CB -0.657 28.795 30.300 -1.414 0.000 0.864 338 R HN 0.325 nan 8.270 nan 0.000 0.440 339 D N 0.422 120.554 120.400 -0.448 0.000 2.178 339 D HA -0.139 4.501 4.640 0.000 0.000 0.202 339 D C 1.946 178.082 176.300 -0.275 0.000 0.974 339 D CA 1.460 55.287 54.000 -0.289 0.000 0.841 339 D CB -0.069 40.634 40.800 -0.162 0.000 0.953 339 D HN 0.223 nan 8.370 nan 0.000 0.478 340 V N 0.020 119.696 119.914 -0.396 0.000 2.379 340 V HA -0.162 3.958 4.120 0.000 0.000 0.245 340 V C 2.106 178.073 176.094 -0.212 0.000 1.044 340 V CA 1.093 63.241 62.300 -0.253 0.000 1.036 340 V CB -0.478 31.221 31.823 -0.207 0.000 0.664 340 V HN 0.119 nan 8.190 nan 0.000 0.453 341 I N -0.014 120.324 120.570 -0.388 0.000 2.208 341 I HA -0.260 3.910 4.170 0.000 0.000 0.245 341 I C 2.584 178.515 176.117 -0.311 0.000 1.097 341 I CA 2.359 63.328 61.300 -0.552 0.000 1.363 341 I CB -0.213 37.427 38.000 -0.601 0.000 1.051 341 I HN 0.311 nan 8.210 nan 0.000 0.413 342 M N -0.171 119.316 119.600 -0.187 0.000 2.618 342 M HA 0.122 4.602 4.480 0.000 0.000 0.240 342 M C 1.428 177.699 176.300 -0.047 0.000 1.123 342 M CA 0.769 56.020 55.300 -0.081 0.000 1.060 342 M CB 0.137 32.694 32.600 -0.071 0.000 1.535 342 M HN 0.482 nan 8.290 nan 0.000 0.507 343 G N 1.039 109.809 108.800 -0.050 0.000 2.162 343 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 343 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 343 G C 0.950 175.849 174.900 -0.002 0.000 0.976 343 G CA 0.464 45.563 45.100 -0.001 0.000 0.655 343 G HN 0.465 nan 8.290 nan 0.000 0.533 344 R N -0.785 119.698 120.500 -0.028 0.000 2.193 344 R HA 0.300 4.640 4.340 0.000 0.000 0.213 344 R C 0.819 177.127 176.300 0.013 0.000 1.055 344 R CA 0.754 56.848 56.100 -0.010 0.000 0.995 344 R CB 0.098 30.382 30.300 -0.027 0.000 0.893 344 R HN 0.429 nan 8.270 nan 0.000 0.459 345 L N 2.482 123.706 121.223 0.003 0.000 2.462 345 L HA 0.362 4.702 4.340 0.000 0.000 0.255 345 L C -2.352 174.563 176.870 0.074 0.000 1.076 345 L CA -2.110 52.762 54.840 0.054 0.000 0.920 345 L CB 1.711 43.810 42.059 0.066 0.000 1.214 345 L HN -0.146 nan 8.230 nan 0.000 0.472 346 P HA 0.075 nan 4.420 nan 0.000 0.268 346 P C -0.562 176.812 177.300 0.123 0.000 1.205 346 P CA -0.433 62.722 63.100 0.091 0.000 0.771 346 P CB 1.007 32.752 31.700 0.075 0.000 0.858 347 L N 4.971 126.262 121.223 0.114 0.000 2.395 347 L HA 0.362 4.702 4.340 0.000 0.000 0.269 347 L C -1.139 175.745 176.870 0.024 0.000 1.133 347 L CA -1.665 53.235 54.840 0.100 0.000 0.812 347 L CB -1.076 41.027 42.059 0.073 0.000 1.125 347 L HN 0.403 nan 8.230 nan 0.000 0.452 348 P HA 0.211 nan 4.420 nan 0.000 0.286 348 P C -0.457 176.791 177.300 -0.088 0.000 1.293 348 P CA -0.532 62.532 63.100 -0.059 0.000 0.770 348 P CB 0.259 31.908 31.700 -0.085 0.000 1.206 349 S N -1.130 114.533 115.700 -0.061 0.000 2.596 349 S HA 0.057 4.527 4.470 0.000 0.000 0.260 349 S C 1.279 175.824 174.600 -0.092 0.000 1.336 349 S CA -0.257 57.909 58.200 -0.056 0.000 0.993 349 S CB 0.422 63.603 63.200 -0.031 0.000 0.923 349 S HN 0.531 nan 8.310 nan 0.000 0.567 350 K N 0.539 120.894 120.400 -0.075 0.000 2.147 350 K HA -0.129 4.191 4.320 0.000 0.000 0.205 350 K C 1.958 178.515 176.600 -0.072 0.000 1.049 350 K CA 1.626 57.861 56.287 -0.087 0.000 0.936 350 K CB -0.233 32.223 32.500 -0.072 0.000 0.722 350 K HN 0.783 nan 8.250 nan 0.000 0.446 351 E N 0.241 120.412 120.200 -0.048 0.000 2.106 351 E HA -0.162 4.188 4.350 0.000 0.000 0.192 351 E C 1.808 178.399 176.600 -0.015 0.000 0.984 351 E CA 1.196 57.581 56.400 -0.025 0.000 0.806 351 E CB 0.132 29.823 29.700 -0.014 0.000 0.750 351 E HN 0.395 nan 8.360 nan 0.000 0.458 352 E N 0.458 120.640 120.200 -0.030 0.000 2.072 352 E HA -0.152 4.198 4.350 0.000 0.000 0.191 352 E C 2.135 178.727 176.600 -0.014 0.000 0.985 352 E CA 0.881 57.274 56.400 -0.011 0.000 0.801 352 E CB -0.063 29.625 29.700 -0.020 0.000 0.750 352 E HN 0.248 nan 8.360 nan 0.000 0.452 353 M N 0.696 120.210 119.600 -0.145 0.000 2.073 353 M HA -0.232 4.248 4.480 0.000 0.000 0.258 353 M C 2.334 178.696 176.300 0.103 0.000 1.070 353 M CA 1.545 56.735 55.300 -0.184 0.000 1.103 353 M CB -0.248 32.152 32.600 -0.334 0.000 1.321 353 M HN -0.106 nan 8.290 nan 0.000 0.405 354 K N 0.285 120.712 120.400 0.045 0.000 2.057 354 K HA -0.054 4.266 4.320 0.000 0.000 0.207 354 K C 1.903 178.574 176.600 0.117 0.000 1.049 354 K CA 1.608 57.939 56.287 0.073 0.000 0.931 354 K CB -0.411 32.098 32.500 0.016 0.000 0.714 354 K HN 0.334 nan 8.250 nan 0.000 0.440 355 A N 0.962 123.841 122.820 0.097 0.000 1.877 355 A HA -0.227 4.093 4.320 0.000 0.000 0.216 355 A C 2.096 179.771 177.584 0.153 0.000 1.186 355 A CA 2.013 54.110 52.037 0.100 0.000 0.620 355 A CB -0.763 18.278 19.000 0.068 0.000 0.822 355 A HN 0.462 nan 8.150 nan 0.000 0.443 356 D N -0.315 120.222 120.400 0.228 0.000 2.104 356 D HA -0.117 4.523 4.640 0.000 0.000 0.194 356 D C 1.983 178.543 176.300 0.434 0.000 0.994 356 D CA 1.704 55.908 54.000 0.341 0.000 0.830 356 D CB 0.066 41.169 40.800 0.505 0.000 0.959 356 D HN 0.356 nan 8.370 nan 0.000 0.452 357 S N 0.131 116.104 115.700 0.455 0.000 2.402 357 S HA -0.134 4.336 4.470 0.000 0.000 0.229 357 S C 1.893 176.756 174.600 0.438 0.000 1.021 357 S CA 0.823 59.369 58.200 0.576 0.000 0.974 357 S CB -0.159 63.343 63.200 0.503 0.000 0.800 357 S HN 0.391 nan 8.310 nan 0.000 0.484 358 M N 1.599 121.355 119.600 0.261 0.000 2.132 358 M HA -0.078 4.402 4.480 0.000 0.000 0.263 358 M C 2.129 178.478 176.300 0.081 0.000 1.065 358 M CA 1.548 56.945 55.300 0.161 0.000 1.122 358 M CB -0.374 32.287 32.600 0.103 0.000 1.365 358 M HN 0.324 nan 8.290 nan 0.000 0.411 359 A N 0.031 122.877 122.820 0.045 0.000 1.908 359 A HA -0.220 4.100 4.320 0.000 0.000 0.218 359 A C 1.678 179.115 177.584 -0.246 0.000 1.181 359 A CA 1.851 53.826 52.037 -0.103 0.000 0.627 359 A CB -1.540 17.373 19.000 -0.145 0.000 0.818 359 A HN 0.827 nan 8.150 nan 0.000 0.445 360 W N -0.509 120.611 121.300 -0.299 0.000 2.363 360 W HA -0.124 4.536 4.660 0.000 0.000 0.296 360 W C 2.492 178.674 176.519 -0.562 0.000 1.212 360 W CA 1.619 58.563 57.345 -0.668 0.000 1.260 360 W CB -0.161 28.312 29.460 -1.644 0.000 1.131 360 W HN 0.345 nan 8.180 nan 0.000 0.530 361 R N 1.186 121.623 120.500 -0.106 0.000 2.066 361 R HA -0.129 4.211 4.340 0.000 0.000 0.232 361 R C 1.687 177.988 176.300 0.002 0.000 1.131 361 R CA 2.079 58.230 56.100 0.085 0.000 0.955 361 R CB -0.906 29.549 30.300 0.259 0.000 0.851 361 R HN 0.196 nan 8.270 nan 0.000 0.432 362 E N 0.114 120.298 120.200 -0.027 0.000 2.049 362 E HA -0.270 4.080 4.350 0.000 0.000 0.198 362 E C 1.846 178.393 176.600 -0.089 0.000 1.007 362 E CA 1.989 58.358 56.400 -0.052 0.000 0.809 362 E CB -0.165 29.498 29.700 -0.061 0.000 0.749 362 E HN 0.149 nan 8.360 nan 0.000 0.450 363 K N 1.269 121.594 120.400 -0.125 0.000 2.063 363 K HA -0.219 4.101 4.320 0.000 0.000 0.208 363 K C 1.967 178.446 176.600 -0.201 0.000 1.048 363 K CA 1.715 57.924 56.287 -0.130 0.000 0.928 363 K CB -0.115 32.308 32.500 -0.128 0.000 0.713 363 K HN 0.083 nan 8.250 nan 0.000 0.442 364 E N 0.149 120.182 120.200 -0.278 0.000 2.171 364 E HA -0.205 4.145 4.350 0.000 0.000 0.197 364 E C 1.698 178.151 176.600 -0.245 0.000 0.997 364 E CA 1.302 57.410 56.400 -0.486 0.000 0.810 364 E CB -0.072 29.474 29.700 -0.257 0.000 0.738 364 E HN 0.397 nan 8.360 nan 0.000 0.467 365 L N 0.055 121.202 121.223 -0.127 0.000 2.395 365 L HA -0.057 4.283 4.340 0.000 0.000 0.218 365 L C 2.402 179.226 176.870 -0.078 0.000 1.130 365 L CA 0.746 55.542 54.840 -0.073 0.000 0.826 365 L CB -0.067 41.970 42.059 -0.036 0.000 0.941 365 L HN 0.072 nan 8.230 nan 0.000 0.451 366 T N 0.158 114.651 114.554 -0.101 0.000 2.962 366 T HA -0.021 4.329 4.350 0.000 0.000 0.270 366 T C 0.715 175.360 174.700 -0.091 0.000 1.088 366 T CA 0.438 62.485 62.100 -0.089 0.000 1.127 366 T CB -0.114 68.698 68.868 -0.094 0.000 0.883 366 T HN -0.119 nan 8.240 nan 0.000 0.493 367 L N 1.591 122.742 121.223 -0.120 0.000 2.410 367 L HA 0.146 4.486 4.340 0.000 0.000 0.273 367 L C 1.083 177.910 176.870 -0.072 0.000 1.152 367 L CA 0.384 55.156 54.840 -0.113 0.000 0.855 367 L CB 0.820 42.786 42.059 -0.154 0.000 1.129 367 L HN -0.032 nan 8.230 nan 0.000 0.463 368 V N 0.150 120.022 119.914 -0.071 0.000 2.996 368 V HA 0.128 4.248 4.120 0.000 0.000 0.235 368 V C 0.773 176.835 176.094 -0.053 0.000 1.205 368 V CA 0.744 63.014 62.300 -0.051 0.000 1.225 368 V CB 0.519 32.313 31.823 -0.048 0.000 0.995 368 V HN 0.849 nan 8.190 nan 0.000 0.484 369 T N -1.241 113.259 114.554 -0.090 0.000 2.875 369 T HA 0.680 5.030 4.350 0.000 0.000 0.284 369 T C 1.289 175.882 174.700 -0.179 0.000 0.995 369 T CA 0.183 62.217 62.100 -0.109 0.000 1.060 369 T CB 1.916 70.709 68.868 -0.124 0.000 0.967 369 T HN 0.328 nan 8.240 nan 0.000 0.476 370 A N 1.524 124.261 122.820 -0.138 0.000 1.923 370 A HA -0.292 4.028 4.320 0.000 0.000 0.222 370 A C 2.200 179.332 177.584 -0.753 0.000 1.258 370 A CA 2.527 54.404 52.037 -0.266 0.000 0.670 370 A CB -1.354 17.621 19.000 -0.043 0.000 0.834 370 A HN 1.051 nan 8.150 nan 0.000 0.470 371 E N -0.578 119.245 120.200 -0.628 0.000 2.085 371 E HA -0.251 4.099 4.350 0.000 0.000 0.194 371 E C 1.960 178.015 176.600 -0.908 0.000 0.994 371 E CA 1.500 57.310 56.400 -0.983 0.000 0.801 371 E CB -0.163 29.318 29.700 -0.364 0.000 0.743 371 E HN 0.787 nan 8.360 nan 0.000 0.453 372 E N -0.216 119.689 120.200 -0.492 0.000 2.150 372 E HA -0.180 4.170 4.350 0.000 0.000 0.193 372 E C 2.101 178.523 176.600 -0.298 0.000 0.985 372 E CA 1.167 57.384 56.400 -0.305 0.000 0.814 372 E CB -0.001 29.591 29.700 -0.181 0.000 0.752 372 E HN 0.353 nan 8.360 nan 0.000 0.466 373 M N -0.072 119.275 119.600 -0.422 0.000 2.064 373 M HA -0.151 4.329 4.480 0.000 0.000 0.260 373 M C 2.319 178.431 176.300 -0.312 0.000 1.073 373 M CA 1.529 56.666 55.300 -0.271 0.000 1.124 373 M CB -0.420 32.085 32.600 -0.158 0.000 1.326 373 M HN 0.262 nan 8.290 nan 0.000 0.410 374 Y N -0.983 118.881 120.300 -0.725 0.000 2.421 374 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 374 Y C 2.071 177.965 175.900 -0.009 0.000 1.136 374 Y CA 1.137 58.916 58.100 -0.535 0.000 1.255 374 Y CB -2.112 35.753 38.460 -0.992 0.000 0.991 374 Y HN 0.081 nan 8.280 nan 0.000 0.552 375 T N 0.163 114.690 114.554 -0.045 0.000 2.904 375 T HA -0.175 4.175 4.350 0.000 0.000 0.267 375 T C 1.429 176.224 174.700 0.158 0.000 1.059 375 T CA 1.479 63.650 62.100 0.118 0.000 1.137 375 T CB -0.595 68.265 68.868 -0.013 0.000 0.879 375 T HN 0.597 nan 8.240 nan 0.000 0.467 376 Y N 1.860 122.179 120.300 0.031 0.000 2.114 376 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 376 Y C 2.725 178.765 175.900 0.234 0.000 1.143 376 Y CA 1.743 59.912 58.100 0.115 0.000 1.135 376 Y CB -0.425 38.089 38.460 0.091 0.000 0.980 376 Y HN 0.115 nan 8.280 nan 0.000 0.499 377 Q N -0.172 119.830 119.800 0.336 0.000 2.112 377 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 377 Q C 2.407 178.424 176.000 0.029 0.000 0.987 377 Q CA 1.990 57.968 55.803 0.292 0.000 0.858 377 Q CB -0.714 28.329 28.738 0.508 0.000 0.905 377 Q HN 0.666 nan 8.270 nan 0.000 0.420 378 G N 0.438 109.263 108.800 0.042 0.000 2.440 378 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 378 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 378 G C 1.016 175.859 174.900 -0.095 0.000 1.154 378 G CA 1.092 46.126 45.100 -0.110 0.000 0.767 378 G HN 0.379 nan 8.290 nan 0.000 0.552 379 D N -0.746 119.653 120.400 -0.003 0.000 2.178 379 D HA -0.094 4.546 4.640 0.000 0.000 0.202 379 D C 1.937 178.292 176.300 0.091 0.000 0.974 379 D CA 0.734 54.748 54.000 0.023 0.000 0.841 379 D CB -0.170 40.648 40.800 0.029 0.000 0.953 379 D HN 0.390 nan 8.370 nan 0.000 0.478 380 Y N 1.810 122.045 120.300 -0.109 0.000 2.133 380 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 380 Y C 2.183 177.931 175.900 -0.253 0.000 1.134 380 Y CA 1.110 59.033 58.100 -0.296 0.000 1.133 380 Y CB -0.659 37.547 38.460 -0.424 0.000 0.987 380 Y HN -0.143 nan 8.280 nan 0.000 0.502 381 I N 0.286 120.567 120.570 -0.482 0.000 2.208 381 I HA -0.339 3.831 4.170 0.000 0.000 0.245 381 I C 2.510 178.393 176.117 -0.391 0.000 1.097 381 I CA 1.773 62.745 61.300 -0.547 0.000 1.363 381 I CB -0.544 37.167 38.000 -0.483 0.000 1.051 381 I HN 0.265 nan 8.210 nan 0.000 0.413 382 Q N 1.420 121.047 119.800 -0.287 0.000 2.045 382 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 382 Q C 1.955 177.858 176.000 -0.162 0.000 0.991 382 Q CA 2.202 57.877 55.803 -0.212 0.000 0.851 382 Q CB -0.542 28.114 28.738 -0.136 0.000 0.911 382 Q HN 0.458 nan 8.270 nan 0.000 0.418 383 N N -0.718 117.906 118.700 -0.126 0.000 2.149 383 N HA -0.167 4.573 4.740 0.000 0.000 0.188 383 N C 1.731 177.131 175.510 -0.184 0.000 1.019 383 N CA 1.375 54.371 53.050 -0.089 0.000 0.857 383 N CB -0.092 38.414 38.487 0.032 0.000 0.997 383 N HN 0.344 nan 8.380 nan 0.000 0.426 384 L N 1.121 122.150 121.223 -0.323 0.000 2.044 384 L HA -0.112 4.228 4.340 0.000 0.000 0.205 384 L C 2.478 179.251 176.870 -0.162 0.000 1.075 384 L CA 0.905 55.547 54.840 -0.330 0.000 0.747 384 L CB -0.410 41.359 42.059 -0.483 0.000 0.903 384 L HN 0.261 nan 8.230 nan 0.000 0.435 385 I N -3.521 116.955 120.570 -0.156 0.000 2.761 385 I HA -0.114 4.056 4.170 0.000 0.000 0.261 385 I C 1.309 177.422 176.117 -0.008 0.000 1.198 385 I CA 0.979 62.249 61.300 -0.051 0.000 1.482 385 I CB -0.449 37.541 38.000 -0.017 0.000 1.100 385 I HN 0.085 nan 8.210 nan 0.000 0.445 386 D N 1.418 121.795 120.400 -0.038 0.000 2.348 386 D HA -0.002 4.638 4.640 0.000 0.000 0.216 386 D C 1.919 178.236 176.300 0.029 0.000 0.970 386 D CA 1.092 55.087 54.000 -0.008 0.000 0.889 386 D CB 0.054 40.842 40.800 -0.021 0.000 0.912 386 D HN 0.489 nan 8.370 nan 0.000 0.524 387 M N -0.661 118.967 119.600 0.047 0.000 2.428 387 M HA 0.077 4.557 4.480 0.000 0.000 0.239 387 M C -0.070 176.309 176.300 0.131 0.000 1.121 387 M CA 0.497 55.855 55.300 0.097 0.000 1.019 387 M CB 0.837 33.514 32.600 0.128 0.000 1.485 387 M HN -0.304 nan 8.290 nan 0.000 0.484 388 T N -0.381 114.252 114.554 0.131 0.000 3.105 388 T HA 0.096 4.446 4.350 0.000 0.000 0.321 388 T C -0.009 174.807 174.700 0.193 0.000 1.135 388 T CA -0.659 61.557 62.100 0.194 0.000 1.053 388 T CB 2.114 71.137 68.868 0.258 0.000 1.133 388 T HN 0.123 nan 8.240 nan 0.000 0.463 389 D N 1.245 121.772 120.400 0.213 0.000 7.136 389 D HA -0.259 4.381 4.640 0.000 0.000 0.223 389 D C 0.339 176.755 176.300 0.193 0.000 1.984 389 D CA 1.865 56.013 54.000 0.246 0.000 0.688 389 D CB -0.341 40.698 40.800 0.398 0.000 0.682 389 D HN 0.605 nan 8.370 nan 0.000 0.940 390 Y N 0.793 121.075 120.300 -0.031 0.000 2.717 390 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 390 Y C -1.919 173.876 175.900 -0.174 0.000 1.217 390 Y CA -1.742 56.102 58.100 -0.427 0.000 1.506 390 Y CB 0.409 38.417 38.460 -0.753 0.000 1.268 390 Y HN -0.018 nan 8.280 nan 0.000 0.561 391 P HA 0.021 nan 4.420 nan 0.000 0.267 391 P C -0.967 176.298 177.300 -0.059 0.000 1.209 391 P CA 0.014 62.961 63.100 -0.256 0.000 0.763 391 P CB 0.462 31.963 31.700 -0.332 0.000 0.816 392 S N 3.584 119.290 115.700 0.011 0.000 2.576 392 S HA 0.639 5.109 4.470 0.000 0.000 0.276 392 S C -0.161 174.507 174.600 0.113 0.000 1.339 392 S CA -0.323 57.891 58.200 0.023 0.000 1.039 392 S CB -0.187 62.991 63.200 -0.036 0.000 0.902 392 S HN 0.405 nan 8.310 nan 0.000 0.516 393 F N -1.183 118.767 119.950 -0.000 0.000 2.726 393 F HA 0.635 5.162 4.527 0.000 0.000 0.324 393 F C -0.711 175.108 175.800 0.031 0.000 1.140 393 F CA -1.558 56.448 58.000 0.009 0.000 0.964 393 F CB 0.473 39.483 39.000 0.017 0.000 1.399 393 F HN 0.429 nan 8.300 nan 0.000 0.491 394 D N 1.431 121.954 120.400 0.206 0.000 2.402 394 D HA 0.253 4.893 4.640 0.000 0.000 0.235 394 D C 0.811 177.162 176.300 0.085 0.000 1.226 394 D CA 0.362 54.412 54.000 0.083 0.000 0.918 394 D CB 0.535 41.403 40.800 0.114 0.000 1.043 394 D HN 0.639 nan 8.370 nan 0.000 0.506 395 I N 5.127 125.649 120.570 -0.080 0.000 2.233 395 I HA -0.085 4.085 4.170 0.000 0.000 0.243 395 I C -0.794 175.405 176.117 0.138 0.000 1.093 395 I CA 0.299 61.604 61.300 0.008 0.000 1.380 395 I CB -0.534 37.377 38.000 -0.149 0.000 1.067 395 I HN 0.346 nan 8.210 nan 0.000 0.413 396 P HA -0.232 nan 4.420 nan 0.000 0.216 396 P C 1.351 178.724 177.300 0.121 0.000 1.150 396 P CA 1.934 65.098 63.100 0.108 0.000 0.843 396 P CB -0.062 31.677 31.700 0.065 0.000 0.787 397 A N -1.227 121.657 122.820 0.107 0.000 1.969 397 A HA -0.140 4.180 4.320 0.000 0.000 0.218 397 A C 2.131 179.767 177.584 0.086 0.000 1.169 397 A CA 2.139 54.233 52.037 0.095 0.000 0.635 397 A CB -1.720 17.334 19.000 0.089 0.000 0.810 397 A HN 0.181 nan 8.150 nan 0.000 0.445 398 T N 0.765 115.399 114.554 0.133 0.000 2.812 398 T HA -0.123 4.227 4.350 0.000 0.000 0.264 398 T C 1.805 176.529 174.700 0.039 0.000 1.042 398 T CA 1.228 63.366 62.100 0.063 0.000 1.140 398 T CB -0.411 68.614 68.868 0.261 0.000 0.870 398 T HN 0.476 nan 8.240 nan 0.000 0.445 399 N N 1.537 120.384 118.700 0.245 0.000 2.037 399 N HA -0.117 4.623 4.740 0.000 0.000 0.196 399 N C 1.869 177.491 175.510 0.186 0.000 1.034 399 N CA 1.095 54.336 53.050 0.319 0.000 0.861 399 N CB -0.252 38.461 38.487 0.377 0.000 1.039 399 N HN 0.256 nan 8.380 nan 0.000 0.427 400 K N 0.588 121.069 120.400 0.135 0.000 2.074 400 K HA -0.057 4.263 4.320 0.000 0.000 0.209 400 K C 2.066 178.684 176.600 0.030 0.000 1.048 400 K CA 1.230 57.574 56.287 0.096 0.000 0.926 400 K CB -1.134 31.421 32.500 0.091 0.000 0.713 400 K HN 0.316 nan 8.250 nan 0.000 0.444 401 T N 1.186 115.703 114.554 -0.061 0.000 2.759 401 T HA -0.120 4.230 4.350 0.000 0.000 0.269 401 T C 1.793 176.317 174.700 -0.294 0.000 1.042 401 T CA 1.205 63.192 62.100 -0.188 0.000 1.140 401 T CB -0.306 68.343 68.868 -0.364 0.000 0.864 401 T HN 0.034 nan 8.240 nan 0.000 0.455 402 F N 0.812 120.572 119.950 -0.317 0.000 2.134 402 F HA 0.083 4.610 4.527 0.000 0.000 0.299 402 F C 2.122 177.829 175.800 -0.156 0.000 1.097 402 F CA 0.202 57.967 58.000 -0.390 0.000 1.264 402 F CB -0.804 37.499 39.000 -1.161 0.000 1.001 402 F HN 0.060 nan 8.300 nan 0.000 0.479 403 L N 0.060 121.304 121.223 0.033 0.000 2.042 403 L HA -0.224 4.116 4.340 0.000 0.000 0.210 403 L C 2.234 179.018 176.870 -0.143 0.000 1.076 403 L CA 1.744 56.591 54.840 0.012 0.000 0.749 403 L CB -0.481 41.622 42.059 0.074 0.000 0.893 403 L HN 0.126 nan 8.230 nan 0.000 0.432 404 E N -1.007 119.185 120.200 -0.013 0.000 2.023 404 E HA -0.312 4.038 4.350 0.000 0.000 0.196 404 E C 1.734 178.242 176.600 -0.153 0.000 1.003 404 E CA 1.744 58.114 56.400 -0.050 0.000 0.809 404 E CB -0.530 29.245 29.700 0.126 0.000 0.755 404 E HN 0.675 nan 8.360 nan 0.000 0.449 405 W N 2.484 123.714 121.300 -0.116 0.000 2.290 405 W HA -0.293 4.367 4.660 0.000 0.000 0.318 405 W C 1.952 178.467 176.519 -0.008 0.000 1.248 405 W CA 1.727 59.078 57.345 0.010 0.000 1.263 405 W CB -0.138 29.276 29.460 -0.076 0.000 1.147 405 W HN -0.146 nan 8.180 nan 0.000 0.494 406 K N -0.310 119.943 120.400 -0.245 0.000 2.020 406 K HA -0.240 4.080 4.320 0.000 0.000 0.212 406 K C 1.893 178.332 176.600 -0.268 0.000 1.050 406 K CA 2.423 58.455 56.287 -0.426 0.000 0.929 406 K CB -1.341 31.017 32.500 -0.236 0.000 0.714 406 K HN 0.500 nan 8.250 nan 0.000 0.443 407 H N -0.852 118.129 119.070 -0.148 0.000 2.319 407 H HA -0.116 4.440 4.556 0.000 0.000 0.299 407 H C 2.168 177.449 175.328 -0.079 0.000 1.092 407 H CA 1.727 57.707 56.048 -0.113 0.000 1.302 407 H CB -0.217 29.482 29.762 -0.105 0.000 1.373 407 H HN 0.496 nan 8.280 nan 0.000 0.497 408 H N 0.293 119.372 119.070 0.016 0.000 2.422 408 H HA -0.109 4.447 4.556 0.000 0.000 0.298 408 H C 2.111 177.360 175.328 -0.131 0.000 1.098 408 H CA 0.881 56.844 56.048 -0.140 0.000 1.315 408 H CB 0.182 29.750 29.762 -0.323 0.000 1.382 408 H HN 0.292 nan 8.280 nan 0.000 0.523 409 K N 0.806 121.112 120.400 -0.155 0.000 2.031 409 K HA -0.095 4.225 4.320 0.000 0.000 0.205 409 K C 2.148 178.605 176.600 -0.237 0.000 1.049 409 K CA 0.857 56.894 56.287 -0.417 0.000 0.939 409 K CB 0.048 32.053 32.500 -0.825 0.000 0.717 409 K HN 0.129 nan 8.250 nan 0.000 0.438 410 K N 1.144 121.537 120.400 -0.013 0.000 2.097 410 K HA -0.174 4.146 4.320 0.000 0.000 0.206 410 K C 1.869 178.482 176.600 0.021 0.000 1.049 410 K CA 1.508 57.852 56.287 0.095 0.000 0.933 410 K CB 0.098 32.640 32.500 0.069 0.000 0.717 410 K HN 0.162 nan 8.250 nan 0.000 0.442 411 E N 0.263 120.476 120.200 0.021 0.000 2.000 411 E HA -0.151 4.199 4.350 0.000 0.000 0.199 411 E C 0.414 177.001 176.600 -0.021 0.000 1.011 411 E CA 0.984 57.394 56.400 0.017 0.000 0.836 411 E CB 0.028 29.774 29.700 0.076 0.000 0.778 411 E HN 0.052 nan 8.360 nan 0.000 0.462 412 N N -0.374 118.315 118.700 -0.019 0.000 2.549 412 N HA 0.056 4.796 4.740 0.000 0.000 0.281 412 N C -0.438 175.015 175.510 -0.096 0.000 1.084 412 N CA -0.188 52.824 53.050 -0.063 0.000 0.862 412 N CB 1.167 39.648 38.487 -0.010 0.000 1.333 412 N HN 0.000 nan 8.380 nan 0.000 0.523 413 I N 2.873 123.279 120.570 -0.273 0.000 2.850 413 I HA 0.012 4.182 4.170 0.000 0.000 0.266 413 I C 1.110 177.172 176.117 -0.090 0.000 1.257 413 I CA 1.185 62.253 61.300 -0.386 0.000 1.465 413 I CB 0.101 37.556 38.000 -0.907 0.000 1.091 413 I HN 0.627 nan 8.210 nan 0.000 0.467 414 M N -1.094 118.464 119.600 -0.071 0.000 2.382 414 M HA 0.202 4.682 4.480 0.000 0.000 0.247 414 M C 1.309 177.588 176.300 -0.034 0.000 1.104 414 M CA 0.714 56.016 55.300 0.005 0.000 1.030 414 M CB -0.718 31.959 32.600 0.130 0.000 1.424 414 M HN 0.394 nan 8.290 nan 0.000 0.486 415 T N -3.271 111.253 114.554 -0.049 0.000 3.170 415 T HA 0.136 4.486 4.350 0.000 0.000 0.288 415 T C 1.071 175.746 174.700 -0.041 0.000 0.992 415 T CA -0.483 61.592 62.100 -0.042 0.000 0.909 415 T CB -0.943 67.954 68.868 0.050 0.000 1.133 415 T HN 0.210 nan 8.240 nan 0.000 0.530 416 F N 1.957 121.814 119.950 -0.155 0.000 2.269 416 F HA 0.289 4.816 4.527 0.000 0.000 0.301 416 F C 1.929 177.580 175.800 -0.250 0.000 1.082 416 F CA 0.250 58.156 58.000 -0.157 0.000 1.360 416 F CB -0.439 38.451 39.000 -0.184 0.000 1.041 416 F HN -0.004 nan 8.300 nan 0.000 0.512 417 R N 0.546 120.272 120.500 -1.290 0.000 2.323 417 R HA -0.037 4.303 4.340 0.000 0.000 0.198 417 R C 0.690 176.723 176.300 -0.445 0.000 0.988 417 R CA 0.704 55.956 56.100 -1.412 0.000 1.041 417 R CB -0.392 29.101 30.300 -1.345 0.000 0.926 417 R HN 0.400 nan 8.270 nan 0.000 0.476 418 D N -0.683 119.640 120.400 -0.128 0.000 2.367 418 D HA 0.023 4.663 4.640 0.000 0.000 0.207 418 D C 0.529 176.819 176.300 -0.017 0.000 1.034 418 D CA 0.403 54.409 54.000 0.010 0.000 0.861 418 D CB 0.309 41.092 40.800 -0.028 0.000 0.943 418 D HN 0.318 nan 8.370 nan 0.000 0.515 419 H N 0.213 119.237 119.070 -0.076 0.000 2.548 419 H HA 0.403 4.960 4.556 0.000 0.000 0.366 419 H C 0.140 175.431 175.328 -0.061 0.000 1.433 419 H CA 0.123 56.077 56.048 -0.157 0.000 1.443 419 H CB 1.063 30.575 29.762 -0.417 0.000 1.594 419 H HN -0.166 nan 8.280 nan 0.000 0.608 420 S N -0.380 115.191 115.700 -0.214 0.000 2.564 420 S HA 0.482 4.952 4.470 0.000 0.000 0.274 420 S C -1.523 172.787 174.600 -0.483 0.000 1.124 420 S CA -0.834 57.252 58.200 -0.191 0.000 0.869 420 S CB 1.521 64.688 63.200 -0.054 0.000 1.105 420 S HN 0.480 nan 8.310 nan 0.000 0.472 421 Y N -0.089 120.241 120.300 0.050 0.000 2.638 421 Y HA 0.695 5.245 4.550 0.000 0.000 0.339 421 Y C -0.046 175.836 175.900 -0.030 0.000 1.084 421 Y CA -1.421 56.691 58.100 0.019 0.000 1.068 421 Y CB 1.049 39.491 38.460 -0.030 0.000 1.294 421 Y HN 0.581 nan 8.280 nan 0.000 0.480 422 R N 1.118 121.705 120.500 0.146 0.000 2.234 422 R HA 0.371 4.711 4.340 0.000 0.000 0.324 422 R C -0.186 176.133 176.300 0.033 0.000 1.054 422 R CA -0.153 55.987 56.100 0.067 0.000 0.912 422 R CB 0.928 31.267 30.300 0.065 0.000 1.030 422 R HN 0.662 nan 8.270 nan 0.000 0.455 423 S N 3.657 119.366 115.700 0.014 0.000 2.558 423 S HA 0.017 4.487 4.470 0.000 0.000 0.288 423 S C 0.699 175.310 174.600 0.017 0.000 1.318 423 S CA -0.239 57.965 58.200 0.007 0.000 1.056 423 S CB 0.283 63.501 63.200 0.030 0.000 0.853 423 S HN 0.681 nan 8.310 nan 0.000 0.505 424 L N 4.344 125.572 121.223 0.008 0.000 2.640 424 L HA 0.198 4.538 4.340 0.000 0.000 0.230 424 L C 1.721 178.617 176.870 0.043 0.000 1.123 424 L CA -0.098 54.768 54.840 0.043 0.000 0.900 424 L CB -0.087 42.020 42.059 0.081 0.000 1.146 424 L HN 0.600 nan 8.230 nan 0.000 0.484 425 M N -1.188 118.416 119.600 0.007 0.000 2.557 425 M HA 0.118 4.598 4.480 0.000 0.000 0.262 425 M C 2.252 178.561 176.300 0.014 0.000 1.168 425 M CA 1.584 56.881 55.300 -0.005 0.000 1.194 425 M CB -1.168 31.407 32.600 -0.041 0.000 1.311 425 M HN 0.295 nan 8.290 nan 0.000 0.489 426 T N -3.477 111.090 114.554 0.022 0.000 3.023 426 T HA 0.417 4.767 4.350 0.000 0.000 0.249 426 T C 1.592 176.307 174.700 0.026 0.000 1.050 426 T CA 1.101 63.215 62.100 0.024 0.000 1.088 426 T CB 0.395 69.281 68.868 0.030 0.000 0.946 426 T HN 0.493 nan 8.240 nan 0.000 0.480 427 G N 1.830 110.647 108.800 0.029 0.000 2.241 427 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 427 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 427 G C 0.439 175.355 174.900 0.026 0.000 0.998 427 G CA 0.319 45.436 45.100 0.029 0.000 0.621 427 G HN 1.275 nan 8.290 nan 0.000 0.519 428 T N -0.153 114.415 114.554 0.024 0.000 2.817 428 T HA 0.537 4.887 4.350 0.000 0.000 0.295 428 T C 0.603 175.312 174.700 0.015 0.000 0.958 428 T CA 0.470 62.582 62.100 0.019 0.000 1.157 428 T CB 1.377 70.257 68.868 0.019 0.000 0.898 428 T HN 0.882 nan 8.240 nan 0.000 0.536 429 M N 3.844 123.452 119.600 0.013 0.000 2.245 429 M HA 0.496 4.976 4.480 0.000 0.000 0.344 429 M C 0.142 176.440 176.300 -0.004 0.000 1.170 429 M CA -0.134 55.172 55.300 0.010 0.000 1.135 429 M CB -0.031 32.575 32.600 0.010 0.000 1.574 429 M HN 0.868 nan 8.290 nan 0.000 0.452 430 A N 6.766 129.580 122.820 -0.010 0.000 2.327 430 A HA 0.722 5.042 4.320 0.000 0.000 0.283 430 A C -2.431 175.138 177.584 -0.025 0.000 1.127 430 A CA -1.448 50.572 52.037 -0.029 0.000 0.810 430 A CB -0.598 18.376 19.000 -0.043 0.000 1.066 430 A HN 0.729 nan 8.150 nan 0.000 0.492 431 P HA 0.118 nan 4.420 nan 0.000 0.272 431 P C -0.418 176.874 177.300 -0.013 0.000 1.230 431 P CA -0.321 62.763 63.100 -0.025 0.000 0.788 431 P CB 0.533 32.213 31.700 -0.032 0.000 0.949 432 K N 1.155 121.545 120.400 -0.015 0.000 2.319 432 K HA -0.001 4.319 4.320 0.000 0.000 0.265 432 K C 0.049 176.664 176.600 0.025 0.000 1.000 432 K CA -0.167 56.122 56.287 0.003 0.000 0.943 432 K CB 0.071 32.555 32.500 -0.027 0.000 0.950 432 K HN 0.506 nan 8.250 nan 0.000 0.485 433 H N 1.365 120.401 119.070 -0.057 0.000 2.525 433 H HA 0.079 4.635 4.556 0.000 0.000 0.339 433 H C 0.753 176.022 175.328 -0.098 0.000 1.109 433 H CA 0.119 56.077 56.048 -0.151 0.000 1.352 433 H CB 0.888 30.578 29.762 -0.120 0.000 1.461 433 H HN 0.812 nan 8.280 nan 0.000 0.533 434 H N 0.935 119.572 119.070 -0.720 0.000 2.466 434 H HA -0.055 4.501 4.556 0.000 0.000 0.297 434 H C -0.304 174.808 175.328 -0.360 0.000 1.113 434 H CA 1.444 57.188 56.048 -0.505 0.000 1.273 434 H CB -0.464 29.031 29.762 -0.445 0.000 1.371 434 H HN 0.378 nan 8.280 nan 0.000 0.528 435 T N 3.007 117.457 114.554 -0.172 0.000 2.861 435 T HA 0.370 4.720 4.350 0.000 0.000 0.287 435 T C -2.706 172.091 174.700 0.162 0.000 1.003 435 T CA -1.469 60.690 62.100 0.099 0.000 0.977 435 T CB 2.662 71.670 68.868 0.233 0.000 0.996 435 T HN 0.117 nan 8.240 nan 0.000 0.448 436 P HA 0.061 nan 4.420 nan 0.000 0.273 436 P C 0.194 177.585 177.300 0.152 0.000 1.250 436 P CA -0.526 62.652 63.100 0.130 0.000 0.793 436 P CB 1.125 32.860 31.700 0.059 0.000 1.011 437 W N 2.339 123.614 121.300 -0.041 0.000 2.353 437 W HA -0.192 4.468 4.660 0.000 0.000 0.319 437 W C 2.057 178.446 176.519 -0.217 0.000 1.207 437 W CA 1.192 58.406 57.345 -0.219 0.000 1.291 437 W CB -1.108 28.124 29.460 -0.379 0.000 1.159 437 W HN 0.252 nan 8.180 nan 0.000 0.478 438 I N 1.277 121.723 120.570 -0.207 0.000 2.479 438 I HA -0.329 3.841 4.170 0.000 0.000 0.258 438 I C 1.415 177.245 176.117 -0.477 0.000 1.165 438 I CA 2.276 63.312 61.300 -0.440 0.000 1.422 438 I CB -0.464 37.498 38.000 -0.065 0.000 1.087 438 I HN 0.061 nan 8.210 nan 0.000 0.441 439 D N 0.367 120.588 120.400 -0.299 0.000 2.392 439 D HA 0.241 4.881 4.640 0.000 0.000 0.206 439 D C 1.042 177.236 176.300 -0.176 0.000 1.046 439 D CA 0.581 54.447 54.000 -0.224 0.000 0.865 439 D CB 0.122 40.857 40.800 -0.108 0.000 0.969 439 D HN 0.357 nan 8.370 nan 0.000 0.509 440 A N 1.498 124.239 122.820 -0.131 0.000 2.797 440 A HA 0.129 4.449 4.320 0.000 0.000 0.296 440 A C 1.060 178.643 177.584 -0.001 0.000 1.580 440 A CA -0.099 51.991 52.037 0.088 0.000 1.277 440 A CB -0.327 18.936 19.000 0.438 0.000 1.101 440 A HN -0.006 nan 8.150 nan 0.000 0.562 441 L N 0.879 122.065 121.223 -0.061 0.000 2.209 441 L HA 0.063 4.403 4.340 0.000 0.000 0.207 441 L C 1.096 178.047 176.870 0.134 0.000 1.094 441 L CA 1.081 55.843 54.840 -0.131 0.000 0.790 441 L CB -0.407 41.509 42.059 -0.238 0.000 0.932 441 L HN 0.628 nan 8.230 nan 0.000 0.447 442 D N 0.159 120.676 120.400 0.195 0.000 2.348 442 D HA -0.011 4.629 4.640 0.000 0.000 0.253 442 D C 0.211 176.738 176.300 0.379 0.000 1.161 442 D CA 0.016 54.175 54.000 0.265 0.000 0.876 442 D CB 1.377 42.303 40.800 0.209 0.000 1.160 442 D HN 0.243 nan 8.370 nan 0.000 0.459 443 D N 0.620 121.262 120.400 0.403 0.000 2.369 443 D HA -0.041 4.599 4.640 0.000 0.000 0.211 443 D C 0.315 176.752 176.300 0.229 0.000 1.077 443 D CA -0.348 53.906 54.000 0.423 0.000 0.842 443 D CB -0.240 40.876 40.800 0.526 0.000 0.947 443 D HN 0.154 nan 8.370 nan 0.000 0.509 444 S N 0.282 116.113 115.700 0.217 0.000 2.565 444 S HA 0.148 4.618 4.470 0.000 0.000 0.274 444 S C 1.392 176.098 174.600 0.176 0.000 1.309 444 S CA -0.926 57.379 58.200 0.175 0.000 1.043 444 S CB 1.595 64.898 63.200 0.171 0.000 0.939 444 S HN 0.086 nan 8.310 nan 0.000 0.504 445 L N 1.595 122.918 121.223 0.165 0.000 1.987 445 L HA -0.240 4.100 4.340 0.000 0.000 0.230 445 L C 2.415 179.416 176.870 0.219 0.000 1.089 445 L CA 3.018 57.974 54.840 0.193 0.000 0.802 445 L CB -1.742 40.450 42.059 0.221 0.000 0.905 445 L HN 1.121 nan 8.230 nan 0.000 0.441 446 E N -0.322 119.993 120.200 0.192 0.000 2.239 446 E HA -0.326 4.024 4.350 0.000 0.000 0.240 446 E C 1.885 178.597 176.600 0.186 0.000 1.079 446 E CA 3.002 59.504 56.400 0.169 0.000 0.991 446 E CB -0.603 29.185 29.700 0.147 0.000 0.863 446 E HN 0.631 nan 8.360 nan 0.000 0.491 447 A N -1.505 121.440 122.820 0.209 0.000 2.066 447 A HA -0.105 4.215 4.320 0.000 0.000 0.218 447 A C 2.093 179.896 177.584 0.365 0.000 1.157 447 A CA 1.422 53.606 52.037 0.245 0.000 0.670 447 A CB -0.674 18.470 19.000 0.239 0.000 0.804 447 A HN 0.604 nan 8.150 nan 0.000 0.453 448 Y N -0.423 119.986 120.300 0.183 0.000 2.365 448 Y HA 0.183 4.733 4.550 0.000 0.000 0.293 448 Y C 1.677 177.669 175.900 0.153 0.000 1.119 448 Y CA 1.106 59.284 58.100 0.130 0.000 1.203 448 Y CB 0.097 38.480 38.460 -0.130 0.000 1.026 448 Y HN 0.172 nan 8.280 nan 0.000 0.549 449 L N -0.222 121.134 121.223 0.223 0.000 2.477 449 L HA 0.067 4.407 4.340 0.000 0.000 0.220 449 L C 1.407 178.342 176.870 0.108 0.000 1.106 449 L CA 0.371 55.285 54.840 0.123 0.000 0.851 449 L CB -0.321 41.838 42.059 0.166 0.000 0.994 449 L HN 0.193 nan 8.230 nan 0.000 0.462 450 S N 0.000 115.782 115.700 0.137 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.246 58.200 0.077 0.000 1.107 450 S CB 0.000 63.234 63.200 0.057 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517