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 3hwk_1_E DATA FIRST_RESID 27 DATA SEQUENCE DIKKGLAGVV VDTTAISKVV PQTNSLTYRG YPVQDLAARC SFEQVAFLLW DATA SEQUENCE RGELPTDAEL ALFSQRERAS RRVDRSMLSL LAKLPDNCHP MDVVRTAISY DATA SEQUENCE LGAEDPDEDD AAANRAKAMR MMAVLPTIVA IDMRRRRGLP PIAPHSGLGY DATA SEQUENCE AQNFLHMCFG EVPETAVVSA FEQSMILYAE HGFNASTFAA RVVTSTQSDI DATA SEQUENCE YSAVTGAIGA LKGRLHGGAN EAVMHDMIEI GDPANAREWL RAKLARKEKI DATA SEQUENCE MGFGHRVYRH GDSRVPTMKR ALERVGTVRD GQRWLDIYQV LAAEMASATG DATA SEQUENCE ILPNLDFPTG PAYYLMGFDI ASFTPIFVMS RITGWTAHIM EQATANALIR DATA SEQUENCE PLSAYCGHEQ RVLPGTF 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.305 176.300 0.008 0.000 2.045 27 D CA 0.000 54.005 54.000 0.008 0.000 0.868 27 D CB 0.000 40.803 40.800 0.005 0.000 0.688 28 I N 3.580 124.154 120.570 0.007 0.000 2.307 28 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 28 I C 0.214 176.333 176.117 0.003 0.000 1.021 28 I CA -0.784 60.520 61.300 0.008 0.000 1.224 28 I CB 1.220 39.225 38.000 0.008 0.000 1.376 28 I HN 0.074 nan 8.210 nan 0.000 0.470 29 K N 6.521 126.923 120.400 0.004 0.000 2.480 29 K HA 0.168 4.488 4.320 -0.000 0.000 0.241 29 K C 0.049 176.646 176.600 -0.005 0.000 1.261 29 K CA -0.377 55.909 56.287 -0.003 0.000 1.193 29 K CB -0.310 32.187 32.500 -0.004 0.000 1.598 29 K HN 0.370 nan 8.250 nan 0.000 0.278 30 K N 0.336 120.733 120.400 -0.005 0.000 2.504 30 K HA -0.083 4.237 4.320 -0.000 0.000 0.278 30 K C 1.060 177.651 176.600 -0.014 0.000 1.025 30 K CA 1.080 57.363 56.287 -0.006 0.000 1.093 30 K CB 0.200 32.697 32.500 -0.005 0.000 0.873 30 K HN 0.822 nan 8.250 nan 0.000 0.483 31 G N 3.119 111.911 108.800 -0.014 0.000 2.175 31 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 31 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 31 G C 0.537 175.405 174.900 -0.054 0.000 0.979 31 G CA 0.333 45.416 45.100 -0.027 0.000 0.663 31 G HN 0.738 nan 8.290 nan 0.000 0.533 32 L N -2.554 118.640 121.223 -0.048 0.000 4.001 32 L HA -0.230 4.110 4.340 -0.000 0.000 0.413 32 L C 1.541 178.364 176.870 -0.077 0.000 1.185 32 L CA 0.327 55.122 54.840 -0.074 0.000 0.963 32 L CB -1.998 39.978 42.059 -0.138 0.000 1.976 32 L HN 1.527 nan 8.230 nan 0.000 0.939 33 A N 0.480 123.266 122.820 -0.055 0.000 2.553 33 A HA 0.370 4.690 4.320 -0.000 0.000 0.258 33 A C 1.645 179.204 177.584 -0.043 0.000 1.069 33 A CA 1.136 53.144 52.037 -0.048 0.000 0.767 33 A CB -0.091 18.890 19.000 -0.032 0.000 0.997 33 A HN 1.442 nan 8.150 nan 0.000 0.512 34 G N 1.375 110.146 108.800 -0.048 0.000 2.184 34 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.264 34 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.264 34 G C 0.203 175.079 174.900 -0.041 0.000 0.975 34 G CA 0.247 45.323 45.100 -0.041 0.000 0.642 34 G HN 1.494 nan 8.290 nan 0.000 0.536 35 V N 1.208 121.092 119.914 -0.050 0.000 2.432 35 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 35 V C 0.790 176.859 176.094 -0.042 0.000 1.043 35 V CA -0.693 61.583 62.300 -0.040 0.000 0.925 35 V CB 1.768 33.567 31.823 -0.039 0.000 0.985 35 V HN 0.269 nan 8.190 nan 0.000 0.466 36 V N 5.710 125.611 119.914 -0.022 0.000 2.385 36 V HA 0.215 4.335 4.120 -0.000 0.000 0.269 36 V C 0.663 176.778 176.094 0.035 0.000 1.043 36 V CA 0.090 62.382 62.300 -0.013 0.000 0.906 36 V CB 1.279 33.090 31.823 -0.021 0.000 0.995 36 V HN 0.691 nan 8.190 nan 0.000 0.467 37 V N 2.861 122.833 119.914 0.097 0.000 3.379 37 V HA 0.294 4.414 4.120 -0.000 0.000 0.249 37 V C 0.286 176.530 176.094 0.251 0.000 1.184 37 V CA 1.056 63.453 62.300 0.162 0.000 1.106 37 V CB 0.683 32.584 31.823 0.129 0.000 0.826 37 V HN 1.011 nan 8.190 nan 0.000 0.465 38 D N -2.245 118.352 120.400 0.328 0.000 2.738 38 D HA 0.238 4.877 4.640 -0.000 0.000 0.308 38 D C -1.034 175.382 176.300 0.195 0.000 1.311 38 D CA -0.078 54.105 54.000 0.305 0.000 0.799 38 D CB 2.142 43.207 40.800 0.442 0.000 1.332 38 D HN 0.004 nan 8.370 nan 0.000 0.441 39 T N -0.347 114.304 114.554 0.161 0.000 2.859 39 T HA 0.647 4.997 4.350 -0.000 0.000 0.281 39 T C -0.789 173.986 174.700 0.124 0.000 1.005 39 T CA -0.079 62.068 62.100 0.078 0.000 1.025 39 T CB 1.201 70.097 68.868 0.046 0.000 0.977 39 T HN 0.280 nan 8.240 nan 0.000 0.458 40 T N 1.712 116.296 114.554 0.050 0.000 2.896 40 T HA 0.687 5.037 4.350 -0.000 0.000 0.297 40 T C 0.222 174.932 174.700 0.017 0.000 1.108 40 T CA -0.038 62.107 62.100 0.077 0.000 1.004 40 T CB 1.262 70.205 68.868 0.125 0.000 1.159 40 T HN 0.676 nan 8.240 nan 0.000 0.499 41 A N 2.740 125.566 122.820 0.009 0.000 2.431 41 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 41 A C 1.574 179.151 177.584 -0.012 0.000 1.230 41 A CA -0.123 51.912 52.037 -0.004 0.000 0.928 41 A CB -0.344 18.654 19.000 -0.002 0.000 1.006 41 A HN 0.778 nan 8.150 nan 0.000 0.520 42 I N -0.074 120.478 120.570 -0.030 0.000 2.339 42 I HA 0.002 4.172 4.170 -0.000 0.000 0.245 42 I C 1.279 177.421 176.117 0.042 0.000 1.096 42 I CA 1.349 62.621 61.300 -0.047 0.000 1.408 42 I CB 0.169 38.037 38.000 -0.220 0.000 1.092 42 I HN 0.397 nan 8.210 nan 0.000 0.423 43 S N -0.153 115.596 115.700 0.082 0.000 2.570 43 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 43 S C -0.742 173.903 174.600 0.076 0.000 1.149 43 S CA -0.447 57.843 58.200 0.151 0.000 0.837 43 S CB 1.999 65.360 63.200 0.270 0.000 1.124 43 S HN 0.147 nan 8.310 nan 0.000 0.465 44 K N 0.624 121.069 120.400 0.075 0.000 2.543 44 K HA 0.722 5.041 4.320 -0.000 0.000 0.255 44 K C -1.258 175.362 176.600 0.033 0.000 0.934 44 K CA -0.451 55.845 56.287 0.015 0.000 0.810 44 K CB 1.439 33.937 32.500 -0.004 0.000 1.315 44 K HN 1.166 nan 8.250 nan 0.000 0.433 45 V N 3.290 123.207 119.914 0.004 0.000 2.353 45 V HA 0.283 4.403 4.120 -0.000 0.000 0.264 45 V C 0.773 176.882 176.094 0.025 0.000 1.049 45 V CA -0.672 61.654 62.300 0.042 0.000 0.896 45 V CB 0.795 32.640 31.823 0.037 0.000 1.025 45 V HN 0.860 nan 8.190 nan 0.000 0.475 46 V N 6.093 126.026 119.914 0.031 0.000 2.409 46 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 46 V C -0.753 175.354 176.094 0.022 0.000 1.019 46 V CA -0.909 61.400 62.300 0.015 0.000 1.066 46 V CB 0.297 32.124 31.823 0.007 0.000 1.021 46 V HN 0.649 nan 8.190 nan 0.000 0.476 47 P HA -0.212 nan 4.420 nan 0.000 0.215 47 P C 1.870 179.181 177.300 0.019 0.000 1.157 47 P CA 2.611 65.721 63.100 0.017 0.000 0.874 47 P CB 0.049 31.752 31.700 0.005 0.000 0.790 48 Q N 0.037 119.844 119.800 0.011 0.000 1.978 48 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 48 Q C 2.213 178.220 176.000 0.012 0.000 1.013 48 Q CA 2.960 58.768 55.803 0.009 0.000 0.869 48 Q CB -2.300 26.439 28.738 0.003 0.000 0.953 48 Q HN 0.338 nan 8.270 nan 0.000 0.415 49 T N -1.259 113.301 114.554 0.012 0.000 3.122 49 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 49 T C 0.507 175.217 174.700 0.016 0.000 1.067 49 T CA 0.681 62.786 62.100 0.009 0.000 0.966 49 T CB -0.620 68.250 68.868 0.002 0.000 1.002 49 T HN 0.775 nan 8.240 nan 0.000 0.542 50 N N 0.854 119.574 118.700 0.034 0.000 2.716 50 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 50 N C -1.183 174.359 175.510 0.052 0.000 1.033 50 N CA 0.645 53.731 53.050 0.061 0.000 0.727 50 N CB -1.177 37.339 38.487 0.049 0.000 0.950 50 N HN 0.264 nan 8.380 nan 0.000 0.541 51 S N 0.176 115.901 115.700 0.042 0.000 2.475 51 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 51 S C -0.412 174.219 174.600 0.051 0.000 1.119 51 S CA -0.799 57.416 58.200 0.026 0.000 1.085 51 S CB 1.739 64.938 63.200 -0.003 0.000 1.028 51 S HN 0.371 nan 8.310 nan 0.000 0.489 52 L N 4.353 125.608 121.223 0.053 0.000 2.313 52 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 52 L C 0.196 177.044 176.870 -0.036 0.000 1.092 52 L CA 0.286 55.168 54.840 0.069 0.000 0.831 52 L CB 0.351 42.491 42.059 0.135 0.000 1.159 52 L HN 0.755 nan 8.230 nan 0.000 0.442 53 T N 1.908 116.472 114.554 0.017 0.000 2.797 53 T HA 0.488 4.838 4.350 -0.000 0.000 0.279 53 T C -0.626 174.167 174.700 0.155 0.000 0.991 53 T CA -0.546 61.559 62.100 0.009 0.000 0.979 53 T CB 0.748 69.626 68.868 0.017 0.000 0.943 53 T HN 0.291 nan 8.240 nan 0.000 0.444 54 Y N 2.603 122.955 120.300 0.086 0.000 2.367 54 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 54 Y C 1.142 177.090 175.900 0.080 0.000 0.979 54 Y CA -1.522 56.624 58.100 0.077 0.000 1.161 54 Y CB 0.593 39.094 38.460 0.068 0.000 1.155 54 Y HN 0.670 nan 8.280 nan 0.000 0.503 55 R N 1.960 122.568 120.500 0.180 0.000 3.322 55 R HA -0.247 4.093 4.340 -0.000 0.000 0.253 55 R C 1.172 177.435 176.300 -0.062 0.000 0.987 55 R CA 0.926 57.068 56.100 0.071 0.000 0.666 55 R CB -2.064 28.301 30.300 0.110 0.000 1.072 55 R HN 1.210 nan 8.270 nan 0.000 0.447 56 G N -1.686 107.068 108.800 -0.076 0.000 2.336 56 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.233 56 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.233 56 G C -0.058 174.704 174.900 -0.230 0.000 1.053 56 G CA 0.343 45.315 45.100 -0.215 0.000 0.625 56 G HN 0.353 nan 8.290 nan 0.000 0.511 57 Y N 2.267 122.577 120.300 0.016 0.000 2.316 57 Y HA 0.521 5.070 4.550 -0.000 0.000 0.331 57 Y C -1.942 173.921 175.900 -0.060 0.000 1.083 57 Y CA -2.325 55.767 58.100 -0.014 0.000 1.206 57 Y CB 0.866 39.322 38.460 -0.008 0.000 1.195 57 Y HN -0.008 nan 8.280 nan 0.000 0.497 58 P HA -0.050 nan 4.420 nan 0.000 0.267 58 P C 0.830 178.067 177.300 -0.104 0.000 1.205 58 P CA 0.162 63.246 63.100 -0.026 0.000 0.765 58 P CB 1.189 32.883 31.700 -0.010 0.000 0.828 59 V N 3.901 123.673 119.914 -0.236 0.000 2.469 59 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 59 V C 2.124 178.103 176.094 -0.191 0.000 1.064 59 V CA 2.175 64.259 62.300 -0.360 0.000 1.066 59 V CB -0.852 30.662 31.823 -0.514 0.000 0.667 59 V HN 0.636 nan 8.190 nan 0.000 0.461 60 Q N -1.162 118.559 119.800 -0.132 0.000 2.230 60 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 60 Q C 1.604 177.559 176.000 -0.074 0.000 0.963 60 Q CA 1.939 57.684 55.803 -0.097 0.000 0.866 60 Q CB -0.646 28.044 28.738 -0.080 0.000 0.931 60 Q HN 0.585 nan 8.270 nan 0.000 0.452 61 D N 1.384 121.746 120.400 -0.064 0.000 2.123 61 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 61 D C 2.310 178.572 176.300 -0.064 0.000 0.976 61 D CA 0.776 54.747 54.000 -0.048 0.000 0.831 61 D CB -0.160 40.628 40.800 -0.019 0.000 0.974 61 D HN 0.215 nan 8.370 nan 0.000 0.469 62 L N 0.835 122.012 121.223 -0.077 0.000 2.046 62 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 62 L C 2.526 179.362 176.870 -0.056 0.000 1.077 62 L CA 1.235 56.030 54.840 -0.076 0.000 0.747 62 L CB -0.448 41.574 42.059 -0.062 0.000 0.896 62 L HN -0.027 nan 8.230 nan 0.000 0.432 63 A N -0.198 122.584 122.820 -0.063 0.000 1.972 63 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 63 A C 2.468 180.027 177.584 -0.042 0.000 1.169 63 A CA 1.668 53.675 52.037 -0.049 0.000 0.635 63 A CB -0.560 18.398 19.000 -0.070 0.000 0.810 63 A HN 0.417 nan 8.150 nan 0.000 0.446 64 A N -0.806 121.986 122.820 -0.047 0.000 1.930 64 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 64 A C 2.170 179.734 177.584 -0.034 0.000 1.176 64 A CA 1.286 53.299 52.037 -0.039 0.000 0.632 64 A CB -0.139 18.836 19.000 -0.041 0.000 0.819 64 A HN 0.492 nan 8.150 nan 0.000 0.445 65 R N -2.515 117.959 120.500 -0.043 0.000 2.487 65 R HA 0.249 4.589 4.340 -0.000 0.000 0.272 65 R C -0.596 175.674 176.300 -0.050 0.000 0.928 65 R CA -0.081 55.992 56.100 -0.046 0.000 1.077 65 R CB 0.535 30.800 30.300 -0.058 0.000 1.265 65 R HN 0.443 nan 8.270 nan 0.000 0.537 66 C N 0.877 120.148 119.300 -0.048 0.000 2.470 66 C HA 0.526 4.986 4.460 -0.000 0.000 0.341 66 C C 0.813 175.799 174.990 -0.007 0.000 1.190 66 C CA -0.931 58.057 59.018 -0.050 0.000 1.904 66 C CB 1.739 29.430 27.740 -0.081 0.000 2.354 66 C HN 0.419 nan 8.230 nan 0.000 0.509 67 S N 0.531 116.231 115.700 0.001 0.000 2.652 67 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 67 S C 0.570 175.210 174.600 0.065 0.000 1.243 67 S CA -0.290 57.946 58.200 0.060 0.000 0.999 67 S CB 0.282 63.528 63.200 0.076 0.000 0.973 67 S HN 0.669 nan 8.310 nan 0.000 0.544 68 F N 1.700 121.615 119.950 -0.059 0.000 2.126 68 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 68 F C 2.060 177.773 175.800 -0.145 0.000 1.096 68 F CA 1.991 59.895 58.000 -0.161 0.000 1.255 68 F CB -0.779 38.039 39.000 -0.302 0.000 0.997 68 F HN 0.760 nan 8.300 nan 0.000 0.479 69 E N 0.148 120.332 120.200 -0.026 0.000 2.086 69 E HA -0.296 4.053 4.350 -0.000 0.000 0.200 69 E C 2.207 178.707 176.600 -0.166 0.000 1.012 69 E CA 2.140 58.566 56.400 0.043 0.000 0.812 69 E CB -0.427 29.422 29.700 0.247 0.000 0.743 69 E HN 0.576 nan 8.360 nan 0.000 0.453 70 Q N -0.270 119.429 119.800 -0.169 0.000 2.119 70 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 70 Q C 2.273 178.134 176.000 -0.231 0.000 0.972 70 Q CA 1.211 56.874 55.803 -0.234 0.000 0.847 70 Q CB 0.087 28.716 28.738 -0.181 0.000 0.903 70 Q HN 0.169 nan 8.270 nan 0.000 0.433 71 V N 0.858 120.625 119.914 -0.245 0.000 2.307 71 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 71 V C 2.270 178.096 176.094 -0.448 0.000 1.045 71 V CA 1.774 63.929 62.300 -0.242 0.000 1.024 71 V CB -0.994 30.739 31.823 -0.151 0.000 0.651 71 V HN 0.387 nan 8.190 nan 0.000 0.449 72 A N -0.292 122.089 122.820 -0.731 0.000 1.883 72 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 72 A C 2.150 179.281 177.584 -0.756 0.000 1.186 72 A CA 2.256 53.702 52.037 -0.986 0.000 0.624 72 A CB -0.832 17.559 19.000 -1.014 0.000 0.822 72 A HN 0.535 nan 8.150 nan 0.000 0.444 73 F N 0.163 119.664 119.950 -0.747 0.000 2.069 73 F HA -0.211 4.315 4.527 -0.000 0.000 0.298 73 F C 1.984 177.590 175.800 -0.324 0.000 1.113 73 F CA 2.025 59.623 58.000 -0.670 0.000 1.214 73 F CB -0.247 38.173 39.000 -0.967 0.000 0.978 73 F HN 0.245 nan 8.300 nan 0.000 0.474 74 L N 0.531 121.764 121.223 0.016 0.000 1.989 74 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 74 L C 2.152 178.979 176.870 -0.071 0.000 1.071 74 L CA 1.844 56.714 54.840 0.050 0.000 0.749 74 L CB -0.951 41.148 42.059 0.066 0.000 0.890 74 L HN 0.270 nan 8.230 nan 0.000 0.431 75 L N -1.626 119.466 121.223 -0.219 0.000 1.990 75 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 75 L C 2.558 179.338 176.870 -0.150 0.000 1.072 75 L CA 1.792 56.470 54.840 -0.270 0.000 0.755 75 L CB -0.832 40.921 42.059 -0.509 0.000 0.889 75 L HN 0.462 nan 8.230 nan 0.000 0.432 76 W N 0.156 121.349 121.300 -0.178 0.000 2.407 76 W HA -0.049 4.611 4.660 0.000 0.000 0.305 76 W C 2.756 179.142 176.519 -0.222 0.000 1.196 76 W CA 0.603 57.839 57.345 -0.182 0.000 1.311 76 W CB -0.656 28.701 29.460 -0.171 0.000 1.135 76 W HN 0.147 nan 8.180 nan 0.000 0.514 77 R N -0.652 119.770 120.500 -0.131 0.000 2.210 77 R HA 0.142 4.482 4.340 -0.000 0.000 0.203 77 R C 1.791 178.053 176.300 -0.063 0.000 1.010 77 R CA 1.135 57.112 56.100 -0.204 0.000 1.008 77 R CB -0.628 29.329 30.300 -0.572 0.000 0.923 77 R HN 0.279 nan 8.270 nan 0.000 0.469 78 G N 1.048 109.839 108.800 -0.016 0.000 2.175 78 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 78 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 78 G C -0.138 174.823 174.900 0.102 0.000 0.982 78 G CA 0.072 45.195 45.100 0.039 0.000 0.641 78 G HN 0.286 nan 8.290 nan 0.000 0.527 79 E N -0.617 119.677 120.200 0.156 0.000 2.383 79 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 79 E C 0.252 177.027 176.600 0.292 0.000 0.918 79 E CA -0.879 55.658 56.400 0.229 0.000 0.764 79 E CB 1.504 31.319 29.700 0.192 0.000 1.252 79 E HN 0.221 nan 8.360 nan 0.000 0.449 80 L N 2.700 124.031 121.223 0.181 0.000 2.467 80 L HA 0.201 4.541 4.340 -0.000 0.000 0.270 80 L C -1.827 174.967 176.870 -0.127 0.000 1.205 80 L CA -1.344 53.495 54.840 -0.001 0.000 0.828 80 L CB -0.082 41.885 42.059 -0.153 0.000 1.101 80 L HN 0.162 nan 8.230 nan 0.000 0.479 81 P HA 0.113 nan 4.420 nan 0.000 0.279 81 P C -0.448 176.607 177.300 -0.409 0.000 1.239 81 P CA -0.515 62.040 63.100 -0.908 0.000 0.789 81 P CB 0.918 31.663 31.700 -1.591 0.000 0.933 82 T N -0.895 113.504 114.554 -0.258 0.000 2.795 82 T HA 0.004 4.354 4.350 -0.000 0.000 0.314 82 T C 1.081 175.680 174.700 -0.168 0.000 1.069 82 T CA -0.051 61.958 62.100 -0.152 0.000 1.071 82 T CB 0.067 68.888 68.868 -0.079 0.000 0.988 82 T HN 0.285 nan 8.240 nan 0.000 0.543 83 D N 1.281 121.616 120.400 -0.109 0.000 2.149 83 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 83 D C 2.288 178.551 176.300 -0.062 0.000 1.001 83 D CA 1.885 55.835 54.000 -0.083 0.000 0.849 83 D CB -0.640 40.130 40.800 -0.050 0.000 0.939 83 D HN 0.781 nan 8.370 nan 0.000 0.449 84 A N 0.904 123.697 122.820 -0.045 0.000 1.873 84 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 84 A C 2.117 179.698 177.584 -0.006 0.000 1.186 84 A CA 1.429 53.458 52.037 -0.013 0.000 0.616 84 A CB -0.494 18.506 19.000 0.000 0.000 0.823 84 A HN 0.201 nan 8.150 nan 0.000 0.442 85 E N -0.687 119.487 120.200 -0.044 0.000 2.085 85 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 85 E C 1.960 178.528 176.600 -0.053 0.000 0.994 85 E CA 1.329 57.708 56.400 -0.035 0.000 0.801 85 E CB -0.287 29.332 29.700 -0.135 0.000 0.743 85 E HN 0.525 nan 8.360 nan 0.000 0.453 86 L N 0.885 121.999 121.223 -0.182 0.000 2.046 86 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 86 L C 2.183 179.102 176.870 0.082 0.000 1.077 86 L CA 2.069 56.845 54.840 -0.107 0.000 0.747 86 L CB -0.559 41.397 42.059 -0.171 0.000 0.896 86 L HN 0.030 nan 8.230 nan 0.000 0.432 87 A N -0.470 122.379 122.820 0.049 0.000 1.933 87 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 87 A C 2.237 179.887 177.584 0.111 0.000 1.175 87 A CA 1.919 54.001 52.037 0.075 0.000 0.628 87 A CB -0.836 18.191 19.000 0.045 0.000 0.814 87 A HN 0.533 nan 8.150 nan 0.000 0.444 88 L N -2.344 118.955 121.223 0.126 0.000 2.072 88 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 88 L C 2.475 179.465 176.870 0.200 0.000 1.079 88 L CA 1.387 56.312 54.840 0.141 0.000 0.752 88 L CB -0.578 41.562 42.059 0.136 0.000 0.906 88 L HN 0.489 nan 8.230 nan 0.000 0.436 89 F N 0.515 120.535 119.950 0.116 0.000 2.134 89 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 89 F C 2.886 178.775 175.800 0.148 0.000 1.097 89 F CA 1.726 59.831 58.000 0.174 0.000 1.264 89 F CB -0.168 38.986 39.000 0.257 0.000 1.001 89 F HN 0.001 nan 8.300 nan 0.000 0.479 90 S N -0.545 115.337 115.700 0.303 0.000 2.383 90 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 90 S C 2.042 176.695 174.600 0.088 0.000 1.026 90 S CA 1.460 59.777 58.200 0.195 0.000 0.981 90 S CB -0.446 62.880 63.200 0.211 0.000 0.818 90 S HN 0.546 nan 8.310 nan 0.000 0.472 91 Q N 1.085 120.934 119.800 0.081 0.000 2.079 91 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 91 Q C 2.310 178.321 176.000 0.017 0.000 0.974 91 Q CA 1.564 57.399 55.803 0.053 0.000 0.840 91 Q CB -0.224 28.549 28.738 0.058 0.000 0.898 91 Q HN 0.566 nan 8.270 nan 0.000 0.430 92 R N -0.061 120.428 120.500 -0.019 0.000 2.081 92 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 92 R C 2.185 178.438 176.300 -0.078 0.000 1.131 92 R CA 1.264 57.330 56.100 -0.057 0.000 0.960 92 R CB -0.304 29.944 30.300 -0.086 0.000 0.856 92 R HN 0.333 nan 8.270 nan 0.000 0.436 93 E N 1.510 121.630 120.200 -0.133 0.000 2.038 93 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 93 E C 1.939 178.565 176.600 0.044 0.000 1.000 93 E CA 1.499 57.870 56.400 -0.050 0.000 0.803 93 E CB 0.042 29.721 29.700 -0.034 0.000 0.750 93 E HN 0.253 nan 8.360 nan 0.000 0.448 94 R N -0.084 120.451 120.500 0.058 0.000 2.096 94 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 94 R C 2.352 178.681 176.300 0.048 0.000 1.127 94 R CA 1.206 57.349 56.100 0.071 0.000 0.968 94 R CB -0.306 30.040 30.300 0.076 0.000 0.861 94 R HN 0.150 nan 8.270 nan 0.000 0.440 95 A N 0.025 122.863 122.820 0.031 0.000 2.168 95 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 95 A C 1.451 179.050 177.584 0.026 0.000 1.152 95 A CA 1.046 53.097 52.037 0.023 0.000 0.716 95 A CB 0.159 19.168 19.000 0.016 0.000 0.794 95 A HN 0.174 nan 8.150 nan 0.000 0.465 96 S N -1.124 114.595 115.700 0.032 0.000 2.602 96 S HA 0.183 4.653 4.470 -0.000 0.000 0.240 96 S C 1.287 175.924 174.600 0.062 0.000 0.992 96 S CA -0.404 57.821 58.200 0.041 0.000 0.971 96 S CB 0.170 63.387 63.200 0.030 0.000 0.855 96 S HN 0.587 nan 8.310 nan 0.000 0.481 97 R N 1.175 121.714 120.500 0.065 0.000 2.246 97 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 97 R C 0.498 176.836 176.300 0.064 0.000 0.984 97 R CA 0.354 56.499 56.100 0.075 0.000 1.015 97 R CB 0.218 30.563 30.300 0.075 0.000 0.930 97 R HN 0.246 nan 8.270 nan 0.000 0.475 98 R N 0.979 121.510 120.500 0.052 0.000 2.539 98 R HA 0.167 4.507 4.340 -0.000 0.000 0.275 98 R C -0.186 176.142 176.300 0.048 0.000 1.077 98 R CA -0.274 55.851 56.100 0.042 0.000 1.097 98 R CB 1.157 31.476 30.300 0.031 0.000 1.018 98 R HN -0.081 nan 8.270 nan 0.000 0.483 99 V N -1.101 118.837 119.914 0.040 0.000 2.581 99 V HA 0.405 4.525 4.120 -0.000 0.000 0.303 99 V C -0.253 175.858 176.094 0.029 0.000 1.041 99 V CA -1.165 61.159 62.300 0.040 0.000 0.907 99 V CB 1.900 33.743 31.823 0.033 0.000 0.994 99 V HN 0.533 nan 8.190 nan 0.000 0.442 100 D N 2.096 122.517 120.400 0.034 0.000 2.411 100 D HA 0.358 4.998 4.640 -0.000 0.000 0.251 100 D C 1.256 177.564 176.300 0.013 0.000 1.201 100 D CA -0.432 53.584 54.000 0.027 0.000 0.996 100 D CB 0.977 41.800 40.800 0.039 0.000 1.101 100 D HN 0.550 nan 8.370 nan 0.000 0.504 101 R N -0.004 120.502 120.500 0.009 0.000 2.105 101 R HA -0.096 4.243 4.340 -0.000 0.000 0.239 101 R C 2.117 178.410 176.300 -0.012 0.000 1.135 101 R CA 0.959 57.057 56.100 -0.002 0.000 0.967 101 R CB -0.159 30.141 30.300 0.001 0.000 0.861 101 R HN 0.265 nan 8.270 nan 0.000 0.442 102 S N 0.832 116.535 115.700 0.005 0.000 2.383 102 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 102 S C 1.736 176.273 174.600 -0.105 0.000 1.030 102 S CA 1.441 59.639 58.200 -0.003 0.000 1.002 102 S CB -0.133 63.121 63.200 0.090 0.000 0.829 102 S HN 0.209 nan 8.310 nan 0.000 0.467 103 M N 1.542 121.094 119.600 -0.081 0.000 2.132 103 M HA 0.094 4.574 4.480 -0.000 0.000 0.263 103 M C 1.662 177.885 176.300 -0.129 0.000 1.065 103 M CA 1.485 56.693 55.300 -0.153 0.000 1.122 103 M CB -0.659 31.919 32.600 -0.037 0.000 1.365 103 M HN 0.225 nan 8.290 nan 0.000 0.411 104 L N -0.990 120.191 121.223 -0.070 0.000 2.131 104 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 104 L C 2.591 179.420 176.870 -0.069 0.000 1.092 104 L CA 1.406 56.212 54.840 -0.056 0.000 0.759 104 L CB -0.892 41.147 42.059 -0.034 0.000 0.903 104 L HN 0.459 nan 8.230 nan 0.000 0.435 105 S N 0.276 115.929 115.700 -0.079 0.000 2.345 105 S HA -0.197 4.273 4.470 -0.000 0.000 0.220 105 S C 1.975 176.512 174.600 -0.105 0.000 1.031 105 S CA 1.281 59.436 58.200 -0.075 0.000 0.996 105 S CB -0.249 62.915 63.200 -0.061 0.000 0.882 105 S HN 0.287 nan 8.310 nan 0.000 0.445 106 L N 1.890 123.003 121.223 -0.183 0.000 1.997 106 L HA -0.103 4.237 4.340 -0.000 0.000 0.216 106 L C 2.231 179.020 176.870 -0.136 0.000 1.074 106 L CA 1.948 56.655 54.840 -0.222 0.000 0.763 106 L CB -0.750 41.032 42.059 -0.463 0.000 0.890 106 L HN 0.437 nan 8.230 nan 0.000 0.434 107 L N -0.857 120.295 121.223 -0.119 0.000 2.046 107 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 107 L C 2.649 179.490 176.870 -0.049 0.000 1.077 107 L CA 1.245 56.043 54.840 -0.070 0.000 0.747 107 L CB -0.952 41.074 42.059 -0.055 0.000 0.896 107 L HN 0.421 nan 8.230 nan 0.000 0.432 108 A N -0.351 122.439 122.820 -0.050 0.000 1.969 108 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 108 A C 2.326 179.892 177.584 -0.030 0.000 1.169 108 A CA 1.437 53.453 52.037 -0.036 0.000 0.635 108 A CB -0.268 18.712 19.000 -0.034 0.000 0.810 108 A HN 0.296 nan 8.150 nan 0.000 0.445 109 K N -0.798 119.579 120.400 -0.038 0.000 2.228 109 K HA 0.172 4.491 4.320 -0.000 0.000 0.202 109 K C -0.034 176.554 176.600 -0.020 0.000 1.051 109 K CA -0.102 56.168 56.287 -0.028 0.000 0.960 109 K CB -0.201 32.278 32.500 -0.035 0.000 0.743 109 K HN 0.424 nan 8.250 nan 0.000 0.458 110 L N 2.598 123.808 121.223 -0.022 0.000 2.483 110 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 110 L C -2.083 174.786 176.870 -0.003 0.000 1.213 110 L CA -1.845 52.990 54.840 -0.009 0.000 0.843 110 L CB -0.151 41.904 42.059 -0.007 0.000 1.107 110 L HN -0.070 nan 8.230 nan 0.000 0.487 111 P HA -0.034 nan 4.420 nan 0.000 0.265 111 P C -0.187 177.117 177.300 0.006 0.000 1.187 111 P CA -0.048 63.056 63.100 0.008 0.000 0.766 111 P CB 0.443 32.152 31.700 0.015 0.000 0.820 112 D N 1.404 121.806 120.400 0.004 0.000 2.203 112 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 112 D C 0.920 177.223 176.300 0.004 0.000 0.997 112 D CA 1.659 55.660 54.000 0.002 0.000 0.863 112 D CB -0.408 40.393 40.800 0.002 0.000 0.928 112 D HN 0.512 nan 8.370 nan 0.000 0.458 113 N N -0.296 118.410 118.700 0.011 0.000 2.291 113 N HA 0.035 4.775 4.740 -0.000 0.000 0.244 113 N C -0.202 175.325 175.510 0.029 0.000 1.216 113 N CA -0.457 52.602 53.050 0.015 0.000 0.879 113 N CB -0.951 37.547 38.487 0.018 0.000 1.167 113 N HN 0.253 nan 8.380 nan 0.000 0.515 114 C N -0.525 118.794 119.300 0.032 0.000 2.580 114 C HA 0.386 4.846 4.460 -0.000 0.000 0.371 114 C C 1.007 176.040 174.990 0.073 0.000 1.308 114 C CA -1.133 57.922 59.018 0.060 0.000 2.428 114 C CB 0.001 27.775 27.740 0.056 0.000 2.529 114 C HN 0.488 nan 8.230 nan 0.000 0.657 115 H N 2.391 121.482 119.070 0.036 0.000 2.886 115 H HA 0.132 4.688 4.556 -0.000 0.000 0.329 115 H C -1.556 173.799 175.328 0.045 0.000 1.044 115 H CA -0.655 55.420 56.048 0.045 0.000 1.456 115 H CB 1.038 30.830 29.762 0.051 0.000 1.464 115 H HN 0.480 nan 8.280 nan 0.000 0.573 116 P HA -0.204 nan 4.420 nan 0.000 0.218 116 P C 1.749 179.120 177.300 0.118 0.000 1.146 116 P CA 1.216 64.278 63.100 -0.062 0.000 0.820 116 P CB 0.200 31.811 31.700 -0.148 0.000 0.778 117 M N -1.139 118.685 119.600 0.373 0.000 2.296 117 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 117 M C 1.114 177.522 176.300 0.182 0.000 1.064 117 M CA 1.549 57.026 55.300 0.295 0.000 1.109 117 M CB -1.364 31.409 32.600 0.289 0.000 1.396 117 M HN -0.022 nan 8.290 nan 0.000 0.430 118 D N 0.146 120.656 120.400 0.183 0.000 2.144 118 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 118 D C 2.223 178.573 176.300 0.084 0.000 0.978 118 D CA 0.932 54.998 54.000 0.109 0.000 0.833 118 D CB -0.261 40.599 40.800 0.101 0.000 0.961 118 D HN 0.165 nan 8.370 nan 0.000 0.470 119 V N 0.613 120.575 119.914 0.081 0.000 2.307 119 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 119 V C 2.648 178.783 176.094 0.067 0.000 1.045 119 V CA 1.036 63.370 62.300 0.056 0.000 1.024 119 V CB -0.527 31.320 31.823 0.039 0.000 0.651 119 V HN 0.063 nan 8.190 nan 0.000 0.449 120 V N -0.041 119.924 119.914 0.086 0.000 2.295 120 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 120 V C 2.569 178.726 176.094 0.105 0.000 1.049 120 V CA 2.411 64.771 62.300 0.100 0.000 1.024 120 V CB -0.814 31.077 31.823 0.114 0.000 0.648 120 V HN 0.469 nan 8.190 nan 0.000 0.447 121 R N -0.036 120.519 120.500 0.093 0.000 2.094 121 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 121 R C 2.368 178.717 176.300 0.081 0.000 1.137 121 R CA 2.373 58.518 56.100 0.076 0.000 0.943 121 R CB -0.548 29.786 30.300 0.056 0.000 0.850 121 R HN 0.580 nan 8.270 nan 0.000 0.433 122 T N 0.346 114.946 114.554 0.077 0.000 2.821 122 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 122 T C 1.806 176.573 174.700 0.112 0.000 1.046 122 T CA 1.144 63.294 62.100 0.082 0.000 1.139 122 T CB -0.222 68.680 68.868 0.058 0.000 0.871 122 T HN 0.437 nan 8.240 nan 0.000 0.454 123 A N 1.676 124.553 122.820 0.096 0.000 1.873 123 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 123 A C 2.249 179.940 177.584 0.178 0.000 1.186 123 A CA 1.005 53.107 52.037 0.109 0.000 0.616 123 A CB -0.615 18.431 19.000 0.077 0.000 0.823 123 A HN 0.364 nan 8.150 nan 0.000 0.442 124 I N -0.223 120.451 120.570 0.173 0.000 2.252 124 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 124 I C 2.733 178.982 176.117 0.221 0.000 1.102 124 I CA 1.840 63.278 61.300 0.229 0.000 1.385 124 I CB -1.290 36.837 38.000 0.211 0.000 1.064 124 I HN 0.404 nan 8.210 nan 0.000 0.414 125 S N -0.049 115.742 115.700 0.152 0.000 2.382 125 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 125 S C 2.213 176.836 174.600 0.038 0.000 1.027 125 S CA 1.273 59.525 58.200 0.087 0.000 0.991 125 S CB -0.458 62.784 63.200 0.071 0.000 0.823 125 S HN 0.451 nan 8.310 nan 0.000 0.469 126 Y N 1.539 121.828 120.300 -0.018 0.000 2.145 126 Y HA -0.013 4.536 4.550 -0.000 0.000 0.286 126 Y C 2.023 177.865 175.900 -0.095 0.000 1.145 126 Y CA 1.727 59.800 58.100 -0.044 0.000 1.148 126 Y CB -0.307 38.145 38.460 -0.014 0.000 0.981 126 Y HN 0.225 nan 8.280 nan 0.000 0.507 127 L N -0.670 120.618 121.223 0.109 0.000 2.079 127 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 127 L C 2.644 179.198 176.870 -0.527 0.000 1.081 127 L CA 1.309 56.129 54.840 -0.033 0.000 0.752 127 L CB -1.093 41.078 42.059 0.185 0.000 0.896 127 L HN 0.431 nan 8.230 nan 0.000 0.433 128 G N -0.654 107.664 108.800 -0.803 0.000 2.418 128 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 128 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 128 G C 1.731 176.248 174.900 -0.638 0.000 1.158 128 G CA 0.756 45.073 45.100 -1.306 0.000 0.771 128 G HN 0.483 nan 8.290 nan 0.000 0.545 129 A N 0.367 122.926 122.820 -0.436 0.000 1.969 129 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 129 A C 2.136 179.509 177.584 -0.352 0.000 1.169 129 A CA 1.608 53.429 52.037 -0.359 0.000 0.635 129 A CB -0.181 18.587 19.000 -0.386 0.000 0.810 129 A HN 0.295 nan 8.150 nan 0.000 0.445 130 E N 0.251 120.223 120.200 -0.381 0.000 2.481 130 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 130 E C -0.411 176.079 176.600 -0.182 0.000 1.047 130 E CA 0.128 56.377 56.400 -0.252 0.000 0.867 130 E CB -0.015 29.579 29.700 -0.176 0.000 0.858 130 E HN 0.483 nan 8.360 nan 0.000 0.513 131 D N 1.269 121.524 120.400 -0.243 0.000 2.347 131 D HA 0.059 4.699 4.640 -0.000 0.000 0.235 131 D C -1.592 174.652 176.300 -0.094 0.000 1.149 131 D CA -2.235 51.678 54.000 -0.144 0.000 0.850 131 D CB 1.491 42.194 40.800 -0.160 0.000 1.061 131 D HN -0.125 nan 8.370 nan 0.000 0.487 132 P HA -0.057 nan 4.420 nan 0.000 0.225 132 P C 0.221 177.508 177.300 -0.021 0.000 1.148 132 P CA 0.671 63.746 63.100 -0.041 0.000 0.779 132 P CB 0.538 32.220 31.700 -0.030 0.000 0.780 133 D N -0.254 120.146 120.400 0.001 0.000 2.328 133 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 133 D C 1.727 178.057 176.300 0.050 0.000 1.072 133 D CA 0.102 54.114 54.000 0.021 0.000 0.850 133 D CB -0.028 40.789 40.800 0.028 0.000 0.922 133 D HN 0.379 nan 8.370 nan 0.000 0.516 134 E N 1.230 121.456 120.200 0.044 0.000 2.114 134 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 134 E C 0.576 177.228 176.600 0.088 0.000 1.008 134 E CA 1.188 57.647 56.400 0.099 0.000 0.810 134 E CB 0.233 29.909 29.700 -0.041 0.000 0.739 134 E HN 0.107 nan 8.360 nan 0.000 0.456 135 D N 0.232 120.650 120.400 0.030 0.000 2.395 135 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 135 D C -0.513 175.790 176.300 0.006 0.000 1.110 135 D CA 0.055 54.064 54.000 0.015 0.000 0.835 135 D CB 0.215 41.013 40.800 -0.004 0.000 0.965 135 D HN 0.090 nan 8.370 nan 0.000 0.505 136 D N 0.546 120.951 120.400 0.009 0.000 2.396 136 D HA 0.270 4.910 4.640 -0.000 0.000 0.225 136 D C 1.080 177.375 176.300 -0.007 0.000 1.121 136 D CA -0.488 53.511 54.000 -0.002 0.000 0.853 136 D CB 1.368 42.166 40.800 -0.003 0.000 1.043 136 D HN -0.086 nan 8.370 nan 0.000 0.500 137 A N 3.828 126.640 122.820 -0.013 0.000 2.019 137 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 137 A C 2.043 179.609 177.584 -0.031 0.000 1.164 137 A CA 1.504 53.528 52.037 -0.022 0.000 0.644 137 A CB -0.468 18.520 19.000 -0.021 0.000 0.805 137 A HN 0.641 nan 8.150 nan 0.000 0.449 138 A N -0.726 122.078 122.820 -0.026 0.000 2.172 138 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 138 A C 1.932 179.492 177.584 -0.040 0.000 1.154 138 A CA 1.439 53.458 52.037 -0.030 0.000 0.701 138 A CB -0.490 18.497 19.000 -0.022 0.000 0.789 138 A HN 1.044 nan 8.150 nan 0.000 0.465 139 A N -0.709 122.088 122.820 -0.039 0.000 2.423 139 A HA 0.189 4.509 4.320 -0.000 0.000 0.246 139 A C 1.346 178.882 177.584 -0.080 0.000 1.278 139 A CA 0.206 52.215 52.037 -0.048 0.000 0.903 139 A CB -0.357 18.628 19.000 -0.024 0.000 0.997 139 A HN 0.396 nan 8.150 nan 0.000 0.510 140 N N 1.263 119.907 118.700 -0.093 0.000 2.091 140 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 140 N C 1.769 177.139 175.510 -0.233 0.000 1.021 140 N CA 1.481 54.447 53.050 -0.140 0.000 0.862 140 N CB -0.298 38.118 38.487 -0.118 0.000 1.018 140 N HN 0.566 nan 8.380 nan 0.000 0.429 141 R N 0.391 120.747 120.500 -0.239 0.000 2.083 141 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 141 R C 2.191 178.274 176.300 -0.361 0.000 1.137 141 R CA 1.407 57.291 56.100 -0.360 0.000 0.951 141 R CB -0.430 29.718 30.300 -0.255 0.000 0.851 141 R HN 0.222 nan 8.270 nan 0.000 0.434 142 A N 1.565 124.257 122.820 -0.215 0.000 1.902 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 142 A C 1.950 179.437 177.584 -0.162 0.000 1.181 142 A CA 1.456 53.397 52.037 -0.161 0.000 0.623 142 A CB -0.257 18.693 19.000 -0.085 0.000 0.818 142 A HN 0.228 nan 8.150 nan 0.000 0.443 143 K N -0.339 119.964 120.400 -0.162 0.000 2.097 143 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 143 K C 2.291 178.740 176.600 -0.251 0.000 1.050 143 K CA 0.946 57.133 56.287 -0.166 0.000 0.938 143 K CB -0.294 32.098 32.500 -0.180 0.000 0.718 143 K HN 0.431 nan 8.250 nan 0.000 0.442 144 A N 1.422 124.042 122.820 -0.333 0.000 1.902 144 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 144 A C 2.148 179.541 177.584 -0.318 0.000 1.181 144 A CA 1.646 53.463 52.037 -0.367 0.000 0.623 144 A CB -0.432 18.156 19.000 -0.687 0.000 0.818 144 A HN 0.268 nan 8.150 nan 0.000 0.443 145 M N 0.163 119.502 119.600 -0.435 0.000 2.086 145 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 145 M C 2.026 178.315 176.300 -0.018 0.000 1.067 145 M CA 1.777 56.958 55.300 -0.198 0.000 1.116 145 M CB -0.513 31.951 32.600 -0.227 0.000 1.348 145 M HN 0.385 nan 8.290 nan 0.000 0.407 146 R N -0.768 119.712 120.500 -0.034 0.000 2.081 146 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 146 R C 2.260 178.612 176.300 0.087 0.000 1.131 146 R CA 1.966 58.089 56.100 0.039 0.000 0.960 146 R CB -0.536 29.799 30.300 0.058 0.000 0.856 146 R HN 0.472 nan 8.270 nan 0.000 0.436 147 M N -0.009 119.626 119.600 0.059 0.000 2.132 147 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 147 M C 2.519 178.927 176.300 0.180 0.000 1.065 147 M CA 1.355 56.717 55.300 0.102 0.000 1.122 147 M CB -0.233 32.378 32.600 0.018 0.000 1.365 147 M HN 0.170 nan 8.290 nan 0.000 0.411 148 M N 0.516 120.261 119.600 0.242 0.000 2.108 148 M HA -0.162 4.317 4.480 -0.000 0.000 0.261 148 M C 2.098 178.604 176.300 0.344 0.000 1.066 148 M CA 2.154 57.659 55.300 0.341 0.000 1.107 148 M CB -0.547 32.350 32.600 0.495 0.000 1.356 148 M HN 0.276 nan 8.290 nan 0.000 0.406 149 A N -1.121 121.857 122.820 0.263 0.000 1.968 149 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 149 A C 2.095 179.785 177.584 0.177 0.000 1.169 149 A CA 1.435 53.613 52.037 0.235 0.000 0.638 149 A CB -0.742 18.350 19.000 0.152 0.000 0.812 149 A HN 0.401 nan 8.150 nan 0.000 0.446 150 V N -0.584 119.424 119.914 0.157 0.000 2.992 150 V HA 0.017 4.136 4.120 -0.000 0.000 0.250 150 V C 2.225 178.392 176.094 0.121 0.000 1.090 150 V CA 0.928 63.304 62.300 0.127 0.000 1.101 150 V CB -0.262 31.636 31.823 0.126 0.000 0.743 150 V HN 0.558 nan 8.190 nan 0.000 0.468 151 L N 0.632 121.938 121.223 0.138 0.000 2.013 151 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 151 L C -0.110 176.804 176.870 0.072 0.000 1.073 151 L CA 2.194 57.102 54.840 0.112 0.000 0.753 151 L CB -1.597 40.536 42.059 0.123 0.000 0.890 151 L HN 0.345 nan 8.230 nan 0.000 0.432 152 P HA -0.127 nan 4.420 nan 0.000 0.218 152 P C 1.491 178.904 177.300 0.188 0.000 1.148 152 P CA 1.379 64.496 63.100 0.028 0.000 0.822 152 P CB -0.096 31.544 31.700 -0.101 0.000 0.784 153 T N -0.571 114.049 114.554 0.110 0.000 2.777 153 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 153 T C 1.776 176.515 174.700 0.064 0.000 1.040 153 T CA 1.060 63.208 62.100 0.079 0.000 1.141 153 T CB -0.833 68.073 68.868 0.064 0.000 0.868 153 T HN 0.082 nan 8.240 nan 0.000 0.444 154 I N 0.836 121.449 120.570 0.072 0.000 2.163 154 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 154 I C 2.515 178.668 176.117 0.060 0.000 1.081 154 I CA 0.935 62.269 61.300 0.057 0.000 1.353 154 I CB -0.538 37.503 38.000 0.068 0.000 1.054 154 I HN 0.073 nan 8.210 nan 0.000 0.407 155 V N 1.195 121.166 119.914 0.094 0.000 2.287 155 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 155 V C 2.722 178.875 176.094 0.098 0.000 1.053 155 V CA 2.123 64.490 62.300 0.111 0.000 1.027 155 V CB -1.067 30.833 31.823 0.129 0.000 0.646 155 V HN 0.507 nan 8.190 nan 0.000 0.447 156 A N -0.251 122.634 122.820 0.108 0.000 1.898 156 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 156 A C 2.179 179.699 177.584 -0.107 0.000 1.181 156 A CA 1.830 53.802 52.037 -0.109 0.000 0.620 156 A CB -0.542 18.311 19.000 -0.246 0.000 0.819 156 A HN 0.488 nan 8.150 nan 0.000 0.442 157 I N -0.219 120.318 120.570 -0.054 0.000 2.163 157 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 157 I C 2.285 178.376 176.117 -0.043 0.000 1.085 157 I CA 2.033 63.302 61.300 -0.051 0.000 1.347 157 I CB -0.312 37.671 38.000 -0.029 0.000 1.044 157 I HN 0.365 nan 8.210 nan 0.000 0.408 158 D N 0.281 120.668 120.400 -0.022 0.000 2.144 158 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 158 D C 2.263 178.548 176.300 -0.024 0.000 0.978 158 D CA 1.111 55.101 54.000 -0.017 0.000 0.833 158 D CB -0.002 40.798 40.800 -0.000 0.000 0.961 158 D HN 0.188 nan 8.370 nan 0.000 0.470 159 M N -0.283 119.299 119.600 -0.030 0.000 2.117 159 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 159 M C 2.009 178.283 176.300 -0.044 0.000 1.065 159 M CA 1.405 56.687 55.300 -0.031 0.000 1.114 159 M CB 0.057 32.631 32.600 -0.043 0.000 1.361 159 M HN -0.049 nan 8.290 nan 0.000 0.408 160 R N -0.826 119.629 120.500 -0.076 0.000 2.115 160 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 160 R C 2.317 178.591 176.300 -0.044 0.000 1.100 160 R CA 1.176 57.233 56.100 -0.071 0.000 0.980 160 R CB -0.422 29.816 30.300 -0.103 0.000 0.875 160 R HN 0.430 nan 8.270 nan 0.000 0.445 161 R N 1.365 121.842 120.500 -0.039 0.000 2.091 161 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 161 R C 1.793 178.081 176.300 -0.020 0.000 1.136 161 R CA 1.540 57.623 56.100 -0.028 0.000 0.959 161 R CB 0.008 30.292 30.300 -0.026 0.000 0.856 161 R HN 0.091 nan 8.270 nan 0.000 0.437 162 R N -0.413 120.077 120.500 -0.017 0.000 2.316 162 R HA 0.023 4.363 4.340 -0.000 0.000 0.202 162 R C 1.397 177.694 176.300 -0.005 0.000 1.029 162 R CA 0.732 56.826 56.100 -0.010 0.000 1.018 162 R CB 0.148 30.442 30.300 -0.011 0.000 0.888 162 R HN 0.181 nan 8.270 nan 0.000 0.471 163 R N -0.568 119.928 120.500 -0.008 0.000 2.468 163 R HA 0.151 4.491 4.340 -0.000 0.000 0.280 163 R C 0.499 176.795 176.300 -0.008 0.000 0.963 163 R CA 0.408 56.506 56.100 -0.003 0.000 1.083 163 R CB 1.094 31.394 30.300 0.000 0.000 1.200 163 R HN 0.242 nan 8.270 nan 0.000 0.541 164 G N 1.598 110.391 108.800 -0.011 0.000 2.198 164 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 164 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 164 G C -0.084 174.805 174.900 -0.018 0.000 1.025 164 G CA 0.098 45.191 45.100 -0.013 0.000 0.769 164 G HN 0.186 nan 8.290 nan 0.000 0.507 165 L N 0.929 122.137 121.223 -0.025 0.000 2.329 165 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 165 L C -1.568 175.277 176.870 -0.041 0.000 1.014 165 L CA -2.410 52.410 54.840 -0.034 0.000 0.814 165 L CB 2.006 44.041 42.059 -0.041 0.000 1.257 165 L HN -0.052 nan 8.230 nan 0.000 0.424 166 P HA 0.304 nan 4.420 nan 0.000 0.274 166 P C -2.702 174.565 177.300 -0.055 0.000 1.246 166 P CA -1.635 61.441 63.100 -0.041 0.000 0.795 166 P CB -0.157 31.523 31.700 -0.033 0.000 1.006 167 P HA 0.270 nan 4.420 nan 0.000 0.272 167 P C -0.399 176.861 177.300 -0.066 0.000 1.223 167 P CA 0.272 63.335 63.100 -0.062 0.000 0.784 167 P CB 0.303 31.977 31.700 -0.042 0.000 0.923 168 I N 1.006 121.522 120.570 -0.089 0.000 2.378 168 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 168 I C 0.415 176.514 176.117 -0.030 0.000 0.992 168 I CA -0.988 60.262 61.300 -0.083 0.000 1.154 168 I CB 1.629 39.514 38.000 -0.192 0.000 1.315 168 I HN 0.320 nan 8.210 nan 0.000 0.448 169 A N 8.121 130.951 122.820 0.016 0.000 2.531 169 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 169 A C -2.279 175.357 177.584 0.088 0.000 1.062 169 A CA -0.800 51.259 52.037 0.038 0.000 0.760 169 A CB -0.701 18.315 19.000 0.027 0.000 0.995 169 A HN 0.420 nan 8.150 nan 0.000 0.501 170 P HA 0.030 nan 4.420 nan 0.000 0.267 170 P C -0.502 176.868 177.300 0.117 0.000 1.200 170 P CA 0.432 63.594 63.100 0.103 0.000 0.772 170 P CB 0.284 32.026 31.700 0.069 0.000 0.855 171 H N 1.519 120.618 119.070 0.048 0.000 2.587 171 H HA 0.176 4.732 4.556 -0.000 0.000 0.325 171 H C 0.877 176.204 175.328 -0.002 0.000 1.012 171 H CA -0.123 55.922 56.048 -0.004 0.000 1.213 171 H CB 1.245 30.935 29.762 -0.120 0.000 1.431 171 H HN 0.346 nan 8.280 nan 0.000 0.492 172 S N 1.800 117.501 115.700 0.002 0.000 2.515 172 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 172 S C 1.813 176.496 174.600 0.137 0.000 0.987 172 S CA 0.567 58.803 58.200 0.059 0.000 0.936 172 S CB 0.087 63.283 63.200 -0.007 0.000 0.766 172 S HN 0.622 nan 8.310 nan 0.000 0.528 173 G N 0.651 109.635 108.800 0.306 0.000 3.042 173 G HA2 0.404 4.363 3.960 -0.000 0.000 0.212 173 G HA3 0.404 4.363 3.960 -0.000 0.000 0.212 173 G C 0.171 175.145 174.900 0.123 0.000 1.166 173 G CA -0.323 44.917 45.100 0.233 0.000 0.767 173 G HN 0.456 nan 8.290 nan 0.000 0.546 174 L N 0.900 122.198 121.223 0.125 0.000 2.329 174 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 174 L C 1.072 178.003 176.870 0.101 0.000 1.014 174 L CA -1.118 53.742 54.840 0.034 0.000 0.814 174 L CB 1.841 43.866 42.059 -0.057 0.000 1.257 174 L HN 0.106 nan 8.230 nan 0.000 0.424 175 G N 0.117 108.986 108.800 0.115 0.000 2.684 175 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.255 175 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.255 175 G C 0.319 175.367 174.900 0.247 0.000 1.219 175 G CA 0.033 45.245 45.100 0.187 0.000 0.901 175 G HN 0.703 nan 8.290 nan 0.000 0.548 176 Y N 1.087 121.513 120.300 0.210 0.000 2.040 176 Y HA -0.248 4.302 4.550 -0.000 0.000 0.275 176 Y C 2.850 178.922 175.900 0.287 0.000 1.171 176 Y CA 3.047 61.302 58.100 0.258 0.000 1.123 176 Y CB -0.466 38.199 38.460 0.341 0.000 0.963 176 Y HN 0.436 nan 8.280 nan 0.000 0.493 177 A N 0.115 123.265 122.820 0.549 0.000 1.877 177 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 177 A C 2.092 179.874 177.584 0.329 0.000 1.186 177 A CA 1.990 54.359 52.037 0.554 0.000 0.620 177 A CB -0.839 18.473 19.000 0.520 0.000 0.822 177 A HN 0.722 nan 8.150 nan 0.000 0.443 178 Q N -0.818 119.116 119.800 0.223 0.000 2.124 178 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 178 Q C 2.057 178.114 176.000 0.095 0.000 0.977 178 Q CA 1.571 57.450 55.803 0.127 0.000 0.850 178 Q CB -0.324 28.458 28.738 0.074 0.000 0.901 178 Q HN 0.800 nan 8.270 nan 0.000 0.429 179 N N 0.530 119.287 118.700 0.096 0.000 2.142 179 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 179 N C 1.423 176.969 175.510 0.061 0.000 1.023 179 N CA 0.964 54.065 53.050 0.085 0.000 0.852 179 N CB -0.226 38.307 38.487 0.076 0.000 0.998 179 N HN 0.246 nan 8.380 nan 0.000 0.424 180 F N 0.833 120.690 119.950 -0.154 0.000 2.075 180 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 180 F C 1.871 177.521 175.800 -0.249 0.000 1.113 180 F CA 1.190 59.043 58.000 -0.246 0.000 1.218 180 F CB -0.219 38.583 39.000 -0.330 0.000 0.984 180 F HN 0.046 nan 8.300 nan 0.000 0.472 181 L N -0.230 120.826 121.223 -0.278 0.000 2.013 181 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 181 L C 2.535 179.277 176.870 -0.214 0.000 1.073 181 L CA 2.007 56.687 54.840 -0.267 0.000 0.753 181 L CB -1.122 40.922 42.059 -0.025 0.000 0.890 181 L HN 0.307 nan 8.230 nan 0.000 0.432 182 H N -0.369 118.597 119.070 -0.173 0.000 2.389 182 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 182 H C 2.236 177.450 175.328 -0.191 0.000 1.081 182 H CA 1.616 57.588 56.048 -0.127 0.000 1.345 182 H CB 0.074 29.790 29.762 -0.077 0.000 1.393 182 H HN 0.178 nan 8.280 nan 0.000 0.520 183 M N -1.164 118.264 119.600 -0.287 0.000 2.349 183 M HA -0.101 4.378 4.480 -0.000 0.000 0.266 183 M C 2.112 178.109 176.300 -0.506 0.000 1.076 183 M CA 0.625 55.720 55.300 -0.342 0.000 1.126 183 M CB 0.131 32.609 32.600 -0.203 0.000 1.392 183 M HN 0.426 nan 8.290 nan 0.000 0.440 184 C N -0.466 118.361 119.300 -0.788 0.000 2.518 184 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 184 C C 2.130 176.597 174.990 -0.872 0.000 1.279 184 C CA 0.650 59.043 59.018 -1.042 0.000 1.703 184 C CB -0.689 26.016 27.740 -1.725 0.000 2.072 184 C HN 0.478 nan 8.230 nan 0.000 0.487 185 F N -0.247 119.534 119.950 -0.281 0.000 2.724 185 F HA 0.374 4.901 4.527 -0.000 0.000 0.306 185 F C 1.955 177.621 175.800 -0.223 0.000 1.100 185 F CA 0.686 58.551 58.000 -0.225 0.000 1.255 185 F CB -0.805 38.068 39.000 -0.212 0.000 1.072 185 F HN 0.286 nan 8.300 nan 0.000 0.589 186 G N 0.578 109.249 108.800 -0.216 0.000 2.176 186 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.253 186 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.253 186 G C 0.152 175.001 174.900 -0.085 0.000 0.979 186 G CA 0.305 45.232 45.100 -0.288 0.000 0.641 186 G HN 0.422 nan 8.290 nan 0.000 0.530 187 E N -0.297 119.926 120.200 0.038 0.000 2.290 187 E HA 0.514 4.864 4.350 -0.000 0.000 0.274 187 E C -0.198 176.479 176.600 0.127 0.000 0.889 187 E CA -0.832 55.636 56.400 0.112 0.000 0.760 187 E CB 2.116 31.839 29.700 0.038 0.000 1.206 187 E HN 0.158 nan 8.360 nan 0.000 0.419 188 V N 6.306 126.290 119.914 0.118 0.000 2.479 188 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 188 V C -1.516 174.594 176.094 0.025 0.000 1.031 188 V CA -0.742 61.597 62.300 0.065 0.000 1.038 188 V CB 0.117 31.950 31.823 0.018 0.000 0.981 188 V HN 0.667 nan 8.190 nan 0.000 0.478 189 P HA 0.208 nan 4.420 nan 0.000 0.293 189 P C 0.056 177.341 177.300 -0.025 0.000 1.298 189 P CA -0.694 62.382 63.100 -0.039 0.000 0.757 189 P CB 0.648 32.295 31.700 -0.088 0.000 1.262 190 E N -0.938 119.238 120.200 -0.041 0.000 2.459 190 E HA -0.042 4.307 4.350 -0.000 0.000 0.264 190 E C 1.261 177.859 176.600 -0.003 0.000 1.055 190 E CA 0.678 57.063 56.400 -0.025 0.000 0.957 190 E CB 0.136 29.814 29.700 -0.037 0.000 0.952 190 E HN 0.437 nan 8.360 nan 0.000 0.448 191 T N -0.163 114.393 114.554 0.003 0.000 2.929 191 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 191 T C 1.706 176.418 174.700 0.021 0.000 1.085 191 T CA 0.869 62.980 62.100 0.018 0.000 1.125 191 T CB -0.087 68.789 68.868 0.013 0.000 0.874 191 T HN 0.479 nan 8.240 nan 0.000 0.494 192 A N 1.150 123.973 122.820 0.006 0.000 1.930 192 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 192 A C 2.581 180.176 177.584 0.018 0.000 1.175 192 A CA 1.317 53.356 52.037 0.004 0.000 0.627 192 A CB -0.918 18.075 19.000 -0.012 0.000 0.815 192 A HN 0.408 nan 8.150 nan 0.000 0.443 193 V N -0.529 119.392 119.914 0.013 0.000 2.323 193 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 193 V C 2.574 178.735 176.094 0.113 0.000 1.041 193 V CA 1.777 64.095 62.300 0.029 0.000 1.025 193 V CB -0.743 31.056 31.823 -0.039 0.000 0.656 193 V HN 0.350 nan 8.190 nan 0.000 0.451 194 V N 0.433 120.413 119.914 0.109 0.000 2.255 194 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 194 V C 2.778 178.996 176.094 0.207 0.000 1.051 194 V CA 2.595 65.003 62.300 0.181 0.000 1.018 194 V CB -0.895 31.006 31.823 0.130 0.000 0.641 194 V HN 0.691 nan 8.190 nan 0.000 0.445 195 S N 0.286 116.060 115.700 0.124 0.000 2.368 195 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 195 S C 2.075 176.723 174.600 0.081 0.000 1.030 195 S CA 1.707 59.960 58.200 0.089 0.000 0.999 195 S CB -0.350 62.878 63.200 0.048 0.000 0.844 195 S HN 0.597 nan 8.310 nan 0.000 0.459 196 A N 0.664 123.539 122.820 0.092 0.000 1.898 196 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 196 A C 2.027 179.690 177.584 0.132 0.000 1.181 196 A CA 1.483 53.567 52.037 0.077 0.000 0.620 196 A CB -1.152 17.890 19.000 0.069 0.000 0.819 196 A HN 0.702 nan 8.150 nan 0.000 0.442 197 F N 0.816 120.823 119.950 0.095 0.000 2.134 197 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 197 F C 2.127 177.980 175.800 0.088 0.000 1.097 197 F CA 2.091 60.178 58.000 0.146 0.000 1.264 197 F CB -0.328 38.809 39.000 0.227 0.000 1.001 197 F HN 0.395 nan 8.300 nan 0.000 0.479 198 E N -0.209 119.996 120.200 0.007 0.000 2.118 198 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 198 E C 2.170 178.687 176.600 -0.139 0.000 0.992 198 E CA 1.620 57.966 56.400 -0.089 0.000 0.804 198 E CB -0.172 29.582 29.700 0.091 0.000 0.741 198 E HN 0.616 nan 8.360 nan 0.000 0.458 199 Q N -0.403 119.344 119.800 -0.089 0.000 2.123 199 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 199 Q C 2.308 178.213 176.000 -0.158 0.000 0.966 199 Q CA 1.235 56.983 55.803 -0.091 0.000 0.845 199 Q CB -0.076 28.620 28.738 -0.070 0.000 0.907 199 Q HN 0.180 nan 8.270 nan 0.000 0.439 200 S N 0.182 115.756 115.700 -0.211 0.000 2.359 200 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 200 S C 1.931 176.352 174.600 -0.299 0.000 1.035 200 S CA 1.097 59.123 58.200 -0.289 0.000 1.018 200 S CB -0.014 63.104 63.200 -0.137 0.000 0.876 200 S HN 0.245 nan 8.310 nan 0.000 0.448 201 M N 0.703 120.044 119.600 -0.432 0.000 2.108 201 M HA -0.028 4.452 4.480 -0.000 0.000 0.261 201 M C 2.147 178.393 176.300 -0.089 0.000 1.066 201 M CA 1.326 56.324 55.300 -0.503 0.000 1.107 201 M CB -1.343 30.591 32.600 -1.109 0.000 1.356 201 M HN 0.401 nan 8.290 nan 0.000 0.406 202 I N -0.208 120.378 120.570 0.026 0.000 2.252 202 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 202 I C 2.299 178.536 176.117 0.201 0.000 1.102 202 I CA 0.931 62.348 61.300 0.196 0.000 1.385 202 I CB -0.287 37.782 38.000 0.114 0.000 1.064 202 I HN 0.207 nan 8.210 nan 0.000 0.414 203 L N -1.024 120.214 121.223 0.025 0.000 2.109 203 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 203 L C 2.295 179.199 176.870 0.057 0.000 1.086 203 L CA 1.033 55.858 54.840 -0.024 0.000 0.760 203 L CB -0.496 41.436 42.059 -0.212 0.000 0.910 203 L HN 0.220 nan 8.230 nan 0.000 0.437 204 Y N 0.048 120.305 120.300 -0.072 0.000 2.561 204 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 204 Y C 2.449 178.398 175.900 0.082 0.000 1.141 204 Y CA -0.020 58.012 58.100 -0.114 0.000 1.303 204 Y CB -0.740 37.535 38.460 -0.309 0.000 1.015 204 Y HN 0.087 nan 8.280 nan 0.000 0.547 205 A N -0.066 122.907 122.820 0.255 0.000 1.940 205 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 205 A C 0.744 178.306 177.584 -0.035 0.000 1.176 205 A CA 1.969 54.062 52.037 0.092 0.000 0.631 205 A CB -0.275 18.731 19.000 0.009 0.000 0.814 205 A HN 0.333 nan 8.150 nan 0.000 0.446 206 E N -2.758 117.464 120.200 0.037 0.000 2.363 206 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 206 E C -0.946 175.912 176.600 0.429 0.000 0.953 206 E CA -0.602 55.838 56.400 0.068 0.000 0.778 206 E CB 0.652 30.148 29.700 -0.340 0.000 1.220 206 E HN 0.265 nan 8.360 nan 0.000 0.431 207 H N 3.123 122.364 119.070 0.285 0.000 3.510 207 H HA 0.324 4.880 4.556 -0.000 0.000 0.209 207 H C 0.292 175.773 175.328 0.255 0.000 1.326 207 H CA 0.262 56.493 56.048 0.306 0.000 1.236 207 H CB 0.184 30.156 29.762 0.350 0.000 2.594 207 H HN 0.971 nan 8.280 nan 0.000 0.527 208 G N 0.950 109.874 108.800 0.206 0.000 2.564 208 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.273 208 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.273 208 G C -0.153 174.883 174.900 0.227 0.000 1.242 208 G CA 0.189 45.371 45.100 0.137 0.000 0.951 208 G HN 0.235 nan 8.290 nan 0.000 0.564 209 F N 3.153 123.055 119.950 -0.080 0.000 2.913 209 F HA 0.250 4.777 4.527 -0.000 0.000 0.306 209 F C 1.491 177.254 175.800 -0.062 0.000 1.205 209 F CA -0.821 57.134 58.000 -0.075 0.000 1.359 209 F CB -1.596 37.347 39.000 -0.094 0.000 1.260 209 F HN 0.591 nan 8.300 nan 0.000 0.545 210 N N -0.186 118.620 118.700 0.177 0.000 2.260 210 N HA 0.174 4.914 4.740 -0.000 0.000 0.230 210 N C 1.347 176.905 175.510 0.079 0.000 1.323 210 N CA 0.359 53.472 53.050 0.106 0.000 0.897 210 N CB 0.610 39.250 38.487 0.255 0.000 1.146 210 N HN 0.088 nan 8.380 nan 0.000 0.460 211 A N 0.035 122.783 122.820 -0.120 0.000 1.933 211 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 211 A C 2.244 179.898 177.584 0.116 0.000 1.175 211 A CA 1.914 53.932 52.037 -0.032 0.000 0.628 211 A CB -1.484 17.415 19.000 -0.167 0.000 0.814 211 A HN 0.827 nan 8.150 nan 0.000 0.444 212 S N -1.105 114.772 115.700 0.295 0.000 2.371 212 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 212 S C 1.886 176.473 174.600 -0.022 0.000 1.029 212 S CA 1.814 60.132 58.200 0.198 0.000 0.978 212 S CB -1.200 62.252 63.200 0.420 0.000 0.833 212 S HN 0.443 nan 8.310 nan 0.000 0.466 213 T N 1.762 116.447 114.554 0.220 0.000 2.746 213 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 213 T C 1.311 175.978 174.700 -0.055 0.000 1.039 213 T CA 1.461 63.621 62.100 0.100 0.000 1.142 213 T CB -0.589 68.338 68.868 0.098 0.000 0.866 213 T HN 0.410 nan 8.240 nan 0.000 0.444 214 F N 2.211 122.058 119.950 -0.172 0.000 2.134 214 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 214 F C 2.450 178.128 175.800 -0.202 0.000 1.097 214 F CA 0.691 58.545 58.000 -0.243 0.000 1.264 214 F CB -0.893 38.003 39.000 -0.174 0.000 1.001 214 F HN 0.144 nan 8.300 nan 0.000 0.479 215 A N 0.346 123.032 122.820 -0.225 0.000 1.908 215 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 215 A C 2.449 179.831 177.584 -0.337 0.000 1.181 215 A CA 2.132 53.989 52.037 -0.298 0.000 0.627 215 A CB -1.603 17.276 19.000 -0.201 0.000 0.818 215 A HN 0.479 nan 8.150 nan 0.000 0.445 216 A N -0.353 122.261 122.820 -0.343 0.000 1.933 216 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 216 A C 2.234 179.669 177.584 -0.247 0.000 1.175 216 A CA 1.503 53.356 52.037 -0.307 0.000 0.628 216 A CB -0.435 18.362 19.000 -0.339 0.000 0.814 216 A HN 0.590 nan 8.150 nan 0.000 0.444 217 R N -0.715 119.609 120.500 -0.294 0.000 2.115 217 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 217 R C 1.981 178.072 176.300 -0.349 0.000 1.100 217 R CA 1.233 57.160 56.100 -0.289 0.000 0.980 217 R CB -0.504 29.604 30.300 -0.321 0.000 0.875 217 R HN 0.400 nan 8.270 nan 0.000 0.445 218 V N 0.736 120.349 119.914 -0.500 0.000 2.295 218 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 218 V C 2.404 178.346 176.094 -0.253 0.000 1.049 218 V CA 1.628 63.670 62.300 -0.430 0.000 1.024 218 V CB -0.405 31.123 31.823 -0.492 0.000 0.648 218 V HN 0.089 nan 8.190 nan 0.000 0.447 219 V N 0.102 119.879 119.914 -0.228 0.000 2.287 219 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 219 V C 2.586 178.606 176.094 -0.124 0.000 1.053 219 V CA 2.716 64.921 62.300 -0.158 0.000 1.027 219 V CB -1.165 30.567 31.823 -0.152 0.000 0.646 219 V HN 0.625 nan 8.190 nan 0.000 0.447 220 T N 0.331 114.808 114.554 -0.128 0.000 2.833 220 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 220 T C 2.045 176.695 174.700 -0.082 0.000 1.054 220 T CA 1.713 63.759 62.100 -0.091 0.000 1.135 220 T CB -0.380 68.441 68.868 -0.079 0.000 0.869 220 T HN 0.738 nan 8.240 nan 0.000 0.466 221 S N 1.873 117.510 115.700 -0.107 0.000 2.469 221 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 221 S C 2.003 176.564 174.600 -0.064 0.000 0.998 221 S CA 1.450 59.599 58.200 -0.085 0.000 0.957 221 S CB -0.914 62.222 63.200 -0.107 0.000 0.764 221 S HN 0.671 nan 8.310 nan 0.000 0.514 222 T N -1.680 112.834 114.554 -0.067 0.000 3.169 222 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 222 T C 0.569 175.245 174.700 -0.040 0.000 1.111 222 T CA 0.232 62.302 62.100 -0.051 0.000 1.010 222 T CB -0.633 68.203 68.868 -0.053 0.000 0.984 222 T HN 0.542 nan 8.240 nan 0.000 0.537 223 Q N -0.250 119.526 119.800 -0.040 0.000 2.465 223 Q HA -0.160 4.180 4.340 -0.000 0.000 0.248 223 Q C 0.243 176.225 176.000 -0.029 0.000 0.819 223 Q CA 0.606 56.390 55.803 -0.031 0.000 1.219 223 Q CB -2.283 26.441 28.738 -0.024 0.000 1.472 223 Q HN 0.616 nan 8.270 nan 0.000 0.630 224 S N 0.902 116.580 115.700 -0.037 0.000 2.608 224 S HA 0.157 4.627 4.470 -0.000 0.000 0.261 224 S C 0.168 174.754 174.600 -0.022 0.000 1.314 224 S CA -0.202 57.979 58.200 -0.031 0.000 0.992 224 S CB 0.640 63.816 63.200 -0.041 0.000 0.935 224 S HN 0.332 nan 8.310 nan 0.000 0.564 225 D N 1.209 121.608 120.400 -0.003 0.000 2.387 225 D HA 0.074 4.714 4.640 -0.000 0.000 0.251 225 D C 1.503 177.814 176.300 0.018 0.000 1.141 225 D CA -0.603 53.410 54.000 0.022 0.000 0.987 225 D CB 0.656 41.495 40.800 0.064 0.000 1.116 225 D HN 0.548 nan 8.370 nan 0.000 0.491 226 I N 0.006 120.581 120.570 0.009 0.000 2.286 226 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 226 I C 1.603 177.682 176.117 -0.064 0.000 1.115 226 I CA 1.020 62.284 61.300 -0.059 0.000 1.392 226 I CB -0.049 37.872 38.000 -0.132 0.000 1.065 226 I HN 0.367 nan 8.210 nan 0.000 0.418 227 Y N 0.314 120.601 120.300 -0.021 0.000 2.242 227 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 227 Y C 2.866 178.745 175.900 -0.035 0.000 1.137 227 Y CA 1.561 59.653 58.100 -0.013 0.000 1.181 227 Y CB -0.470 37.985 38.460 -0.009 0.000 0.989 227 Y HN 0.118 nan 8.280 nan 0.000 0.527 228 S N -0.198 115.569 115.700 0.111 0.000 2.368 228 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 228 S C 2.318 176.889 174.600 -0.049 0.000 1.030 228 S CA 0.978 59.188 58.200 0.018 0.000 0.999 228 S CB -0.588 62.611 63.200 -0.002 0.000 0.844 228 S HN 0.520 nan 8.310 nan 0.000 0.459 229 A N 1.160 123.940 122.820 -0.067 0.000 1.877 229 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 229 A C 2.339 179.798 177.584 -0.209 0.000 1.186 229 A CA 1.521 53.476 52.037 -0.137 0.000 0.620 229 A CB -0.953 17.975 19.000 -0.119 0.000 0.822 229 A HN 0.335 nan 8.150 nan 0.000 0.443 230 V N 0.006 119.827 119.914 -0.154 0.000 2.343 230 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 230 V C 2.747 178.709 176.094 -0.221 0.000 1.051 230 V CA 2.476 64.656 62.300 -0.199 0.000 1.036 230 V CB -1.360 30.457 31.823 -0.010 0.000 0.654 230 V HN 0.626 nan 8.190 nan 0.000 0.451 231 T N 0.363 114.865 114.554 -0.088 0.000 2.720 231 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 231 T C 1.920 176.539 174.700 -0.134 0.000 1.037 231 T CA 1.614 63.678 62.100 -0.061 0.000 1.144 231 T CB -0.727 68.144 68.868 0.003 0.000 0.864 231 T HN 0.629 nan 8.240 nan 0.000 0.444 232 G N 1.304 110.001 108.800 -0.172 0.000 2.459 232 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 232 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 232 G C 1.882 176.608 174.900 -0.291 0.000 1.183 232 G CA 1.010 45.992 45.100 -0.196 0.000 0.776 232 G HN 0.589 nan 8.290 nan 0.000 0.552 233 A N 0.857 123.372 122.820 -0.509 0.000 1.892 233 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 233 A C 2.434 179.631 177.584 -0.644 0.000 1.188 233 A CA 1.616 53.150 52.037 -0.838 0.000 0.631 233 A CB -0.489 17.393 19.000 -1.864 0.000 0.822 233 A HN 0.401 nan 8.150 nan 0.000 0.447 234 I N -0.317 119.945 120.570 -0.514 0.000 2.194 234 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 234 I C 2.690 178.770 176.117 -0.063 0.000 1.093 234 I CA 1.224 62.464 61.300 -0.101 0.000 1.355 234 I CB -0.649 37.361 38.000 0.017 0.000 1.046 234 I HN 0.422 nan 8.210 nan 0.000 0.413 235 G N 0.365 109.107 108.800 -0.096 0.000 2.446 235 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 235 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 235 G C 1.859 176.734 174.900 -0.040 0.000 1.168 235 G CA 0.882 45.947 45.100 -0.058 0.000 0.771 235 G HN 0.507 nan 8.290 nan 0.000 0.551 236 A N 0.334 123.122 122.820 -0.054 0.000 1.902 236 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 236 A C 2.364 180.011 177.584 0.104 0.000 1.181 236 A CA 1.661 53.718 52.037 0.032 0.000 0.623 236 A CB -0.493 18.529 19.000 0.037 0.000 0.818 236 A HN 0.416 nan 8.150 nan 0.000 0.443 237 L N -0.137 121.096 121.223 0.017 0.000 2.265 237 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 237 L C 2.253 179.065 176.870 -0.095 0.000 1.117 237 L CA 2.158 56.899 54.840 -0.166 0.000 0.782 237 L CB -0.381 41.562 42.059 -0.192 0.000 0.914 237 L HN 0.467 nan 8.230 nan 0.000 0.441 238 K N -0.275 120.109 120.400 -0.028 0.000 2.209 238 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 238 K C 0.926 177.515 176.600 -0.019 0.000 1.048 238 K CA 0.664 56.928 56.287 -0.038 0.000 0.940 238 K CB -0.413 32.041 32.500 -0.076 0.000 0.729 238 K HN 0.435 nan 8.250 nan 0.000 0.451 239 G N -0.306 108.513 108.800 0.032 0.000 2.432 239 G HA2 0.116 4.076 3.960 -0.000 0.000 0.239 239 G HA3 0.116 4.076 3.960 -0.000 0.000 0.239 239 G C 0.875 175.842 174.900 0.111 0.000 1.291 239 G CA 0.173 45.312 45.100 0.065 0.000 0.863 239 G HN 0.455 nan 8.290 nan 0.000 0.560 240 R N 1.707 122.270 120.500 0.104 0.000 2.159 240 R HA -0.018 4.322 4.340 -0.000 0.000 0.237 240 R C 2.187 178.587 176.300 0.166 0.000 1.131 240 R CA 1.754 57.938 56.100 0.141 0.000 0.982 240 R CB -0.993 29.384 30.300 0.129 0.000 0.868 240 R HN 0.641 nan 8.270 nan 0.000 0.453 241 L N -0.746 120.567 121.223 0.150 0.000 2.610 241 L HA 0.107 4.447 4.340 -0.000 0.000 0.232 241 L C 1.642 178.639 176.870 0.212 0.000 1.149 241 L CA 0.435 55.365 54.840 0.151 0.000 0.872 241 L CB -0.254 41.863 42.059 0.096 0.000 0.992 241 L HN 0.544 nan 8.230 nan 0.000 0.447 242 H N -0.664 118.477 119.070 0.119 0.000 5.156 242 H HA 0.288 4.844 4.556 -0.000 0.000 0.174 242 H C 1.508 176.959 175.328 0.205 0.000 1.325 242 H CA 0.392 56.525 56.048 0.143 0.000 0.402 242 H CB -0.151 29.667 29.762 0.093 0.000 1.600 242 H HN -0.182 nan 8.280 nan 0.000 0.311 243 G N -0.652 108.150 108.800 0.004 0.000 2.534 243 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 243 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 243 G C 1.405 176.437 174.900 0.220 0.000 1.128 243 G CA 0.641 45.790 45.100 0.081 0.000 0.784 243 G HN 0.596 nan 8.290 nan 0.000 0.542 244 G N 0.597 109.503 108.800 0.175 0.000 2.625 244 G HA2 0.174 4.133 3.960 -0.000 0.000 0.214 244 G HA3 0.174 4.133 3.960 -0.000 0.000 0.214 244 G C 1.753 176.797 174.900 0.240 0.000 1.132 244 G CA 1.119 46.339 45.100 0.200 0.000 0.782 244 G HN 0.523 nan 8.290 nan 0.000 0.538 245 A N 2.222 125.197 122.820 0.257 0.000 1.898 245 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 245 A C 2.288 180.029 177.584 0.262 0.000 1.181 245 A CA 1.987 54.179 52.037 0.258 0.000 0.620 245 A CB -0.478 18.682 19.000 0.266 0.000 0.819 245 A HN 0.520 nan 8.150 nan 0.000 0.442 246 N N 0.654 119.524 118.700 0.283 0.000 2.104 246 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 246 N C 1.528 177.254 175.510 0.360 0.000 1.024 246 N CA 1.967 55.178 53.050 0.267 0.000 0.853 246 N CB -0.804 37.817 38.487 0.224 0.000 1.008 246 N HN 0.716 nan 8.380 nan 0.000 0.424 247 E N 0.279 120.691 120.200 0.354 0.000 2.051 247 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 247 E C 1.828 178.450 176.600 0.036 0.000 0.991 247 E CA 1.234 57.729 56.400 0.159 0.000 0.799 247 E CB -0.262 29.521 29.700 0.139 0.000 0.748 247 E HN 0.482 nan 8.360 nan 0.000 0.449 248 A N 0.546 123.478 122.820 0.187 0.000 1.930 248 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 248 A C 2.397 180.112 177.584 0.218 0.000 1.175 248 A CA 1.198 53.380 52.037 0.243 0.000 0.627 248 A CB -0.592 18.562 19.000 0.256 0.000 0.815 248 A HN 0.229 nan 8.150 nan 0.000 0.443 249 V N -0.624 119.415 119.914 0.209 0.000 2.287 249 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 249 V C 2.581 178.718 176.094 0.071 0.000 1.053 249 V CA 2.522 64.950 62.300 0.212 0.000 1.027 249 V CB -0.580 31.380 31.823 0.229 0.000 0.646 249 V HN 0.655 nan 8.190 nan 0.000 0.447 250 M N -0.788 118.805 119.600 -0.011 0.000 2.229 250 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 250 M C 1.944 178.118 176.300 -0.210 0.000 1.063 250 M CA 1.772 56.955 55.300 -0.195 0.000 1.114 250 M CB -0.780 31.729 32.600 -0.152 0.000 1.387 250 M HN 0.481 nan 8.290 nan 0.000 0.420 251 H N -0.648 118.386 119.070 -0.059 0.000 2.353 251 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 251 H C 1.520 176.834 175.328 -0.024 0.000 1.090 251 H CA 1.313 57.338 56.048 -0.038 0.000 1.327 251 H CB 0.018 29.798 29.762 0.030 0.000 1.383 251 H HN 0.368 nan 8.280 nan 0.000 0.508 252 D N 0.402 120.883 120.400 0.136 0.000 2.092 252 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 252 D C 2.145 178.297 176.300 -0.246 0.000 0.994 252 D CA 1.186 55.187 54.000 0.000 0.000 0.828 252 D CB -0.250 40.607 40.800 0.094 0.000 0.963 252 D HN 0.366 nan 8.370 nan 0.000 0.450 253 M N -0.028 119.476 119.600 -0.159 0.000 2.117 253 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 253 M C 2.364 178.661 176.300 -0.004 0.000 1.065 253 M CA 0.939 56.175 55.300 -0.108 0.000 1.114 253 M CB -0.173 32.378 32.600 -0.081 0.000 1.361 253 M HN 0.023 nan 8.290 nan 0.000 0.408 254 I N 0.560 121.072 120.570 -0.096 0.000 2.286 254 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 254 I C 2.430 178.579 176.117 0.054 0.000 1.115 254 I CA 1.816 63.120 61.300 0.006 0.000 1.392 254 I CB -0.271 37.691 38.000 -0.063 0.000 1.065 254 I HN 0.415 nan 8.210 nan 0.000 0.418 255 E N 1.007 121.208 120.200 0.001 0.000 2.230 255 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 255 E C 2.154 178.715 176.600 -0.065 0.000 0.987 255 E CA 0.583 56.993 56.400 0.017 0.000 0.841 255 E CB -0.252 29.501 29.700 0.089 0.000 0.783 255 E HN 0.427 nan 8.360 nan 0.000 0.481 256 I N 1.098 121.507 120.570 -0.268 0.000 2.179 256 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 256 I C 2.213 178.282 176.117 -0.079 0.000 1.088 256 I CA 1.691 62.800 61.300 -0.319 0.000 1.357 256 I CB -0.593 37.121 38.000 -0.477 0.000 1.051 256 I HN 0.550 nan 8.210 nan 0.000 0.409 257 G N -0.162 108.639 108.800 0.002 0.000 2.507 257 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.240 257 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.240 257 G C 0.286 175.160 174.900 -0.042 0.000 1.119 257 G CA 0.516 45.638 45.100 0.037 0.000 0.664 257 G HN 0.462 nan 8.290 nan 0.000 0.516 258 D N -0.308 120.065 120.400 -0.045 0.000 2.947 258 D HA 0.370 5.010 4.640 -0.000 0.000 0.224 258 D C -1.927 174.352 176.300 -0.035 0.000 1.230 258 D CA -0.977 52.985 54.000 -0.064 0.000 0.871 258 D CB 2.172 42.948 40.800 -0.040 0.000 1.671 258 D HN -0.005 nan 8.370 nan 0.000 0.507 259 P HA -0.084 nan 4.420 nan 0.000 0.223 259 P C 0.938 178.248 177.300 0.017 0.000 1.144 259 P CA 0.575 63.675 63.100 0.000 0.000 0.783 259 P CB 0.305 32.003 31.700 -0.005 0.000 0.771 260 A N 0.508 123.333 122.820 0.009 0.000 1.930 260 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 260 A C 1.949 179.558 177.584 0.042 0.000 1.176 260 A CA 1.239 53.289 52.037 0.022 0.000 0.632 260 A CB -1.114 17.893 19.000 0.012 0.000 0.819 260 A HN 0.130 nan 8.150 nan 0.000 0.445 261 N N 0.649 119.377 118.700 0.046 0.000 2.494 261 N HA 0.080 4.820 4.740 -0.000 0.000 0.182 261 N C 1.574 177.163 175.510 0.132 0.000 1.076 261 N CA 0.969 54.070 53.050 0.084 0.000 0.908 261 N CB -0.377 38.159 38.487 0.082 0.000 0.967 261 N HN 0.471 nan 8.380 nan 0.000 0.449 262 A N 1.556 124.436 122.820 0.099 0.000 1.851 262 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 262 A C 2.552 180.248 177.584 0.188 0.000 1.195 262 A CA 2.615 54.732 52.037 0.133 0.000 0.622 262 A CB -1.119 17.934 19.000 0.088 0.000 0.831 262 A HN 0.360 nan 8.150 nan 0.000 0.444 263 R N -0.306 120.266 120.500 0.121 0.000 2.105 263 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 263 R C 1.980 178.340 176.300 0.099 0.000 1.135 263 R CA 2.376 58.532 56.100 0.093 0.000 0.967 263 R CB -1.101 29.233 30.300 0.058 0.000 0.861 263 R HN 0.703 nan 8.270 nan 0.000 0.442 264 E N -0.995 119.275 120.200 0.117 0.000 2.051 264 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 264 E C 1.818 178.497 176.600 0.133 0.000 0.979 264 E CA 1.151 57.611 56.400 0.100 0.000 0.803 264 E CB -0.627 29.126 29.700 0.089 0.000 0.761 264 E HN 0.691 nan 8.360 nan 0.000 0.451 265 W N 0.556 121.866 121.300 0.017 0.000 2.318 265 W HA -0.262 4.398 4.660 -0.000 0.000 0.313 265 W C 1.935 178.461 176.519 0.011 0.000 1.221 265 W CA 2.151 59.510 57.345 0.024 0.000 1.266 265 W CB -0.522 28.964 29.460 0.043 0.000 1.150 265 W HN 0.297 nan 8.180 nan 0.000 0.496 266 L N 1.460 122.843 121.223 0.266 0.000 2.017 266 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 266 L C 2.521 179.324 176.870 -0.111 0.000 1.073 266 L CA 2.057 56.932 54.840 0.058 0.000 0.745 266 L CB -1.087 41.055 42.059 0.139 0.000 0.894 266 L HN -0.032 nan 8.230 nan 0.000 0.432 267 R N -0.608 119.859 120.500 -0.055 0.000 2.081 267 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 267 R C 2.228 178.462 176.300 -0.110 0.000 1.131 267 R CA 1.291 57.349 56.100 -0.070 0.000 0.960 267 R CB -0.643 29.638 30.300 -0.032 0.000 0.856 267 R HN 0.544 nan 8.270 nan 0.000 0.436 268 A N 1.507 124.244 122.820 -0.138 0.000 1.933 268 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 268 A C 2.404 179.851 177.584 -0.227 0.000 1.175 268 A CA 2.317 54.255 52.037 -0.165 0.000 0.628 268 A CB -0.630 18.271 19.000 -0.165 0.000 0.814 268 A HN 0.402 nan 8.150 nan 0.000 0.444 269 K N -0.186 120.001 120.400 -0.356 0.000 2.103 269 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 269 K C 1.907 178.375 176.600 -0.219 0.000 1.052 269 K CA 1.330 57.394 56.287 -0.372 0.000 0.945 269 K CB -0.999 31.119 32.500 -0.636 0.000 0.722 269 K HN 0.493 nan 8.250 nan 0.000 0.443 270 L N -0.048 121.066 121.223 -0.181 0.000 2.141 270 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 270 L C 3.097 179.911 176.870 -0.093 0.000 1.094 270 L CA 0.961 55.730 54.840 -0.119 0.000 0.763 270 L CB -0.313 41.684 42.059 -0.103 0.000 0.908 270 L HN 0.446 nan 8.230 nan 0.000 0.437 271 A N 0.168 122.930 122.820 -0.097 0.000 1.898 271 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 271 A C 2.275 179.817 177.584 -0.069 0.000 1.181 271 A CA 1.227 53.220 52.037 -0.074 0.000 0.620 271 A CB -0.400 18.559 19.000 -0.070 0.000 0.819 271 A HN 0.322 nan 8.150 nan 0.000 0.442 272 R N -1.037 119.411 120.500 -0.087 0.000 2.339 272 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 272 R C 0.873 177.136 176.300 -0.061 0.000 1.018 272 R CA 0.791 56.847 56.100 -0.073 0.000 1.036 272 R CB -0.558 29.690 30.300 -0.087 0.000 0.899 272 R HN 0.517 nan 8.270 nan 0.000 0.473 273 K N 1.514 121.876 120.400 -0.065 0.000 3.148 273 K HA -0.240 4.080 4.320 -0.000 0.000 0.267 273 K C -0.444 176.129 176.600 -0.045 0.000 0.996 273 K CA 1.781 58.038 56.287 -0.050 0.000 0.737 273 K CB -2.748 29.731 32.500 -0.035 0.000 1.308 273 K HN 0.568 nan 8.250 nan 0.000 0.470 274 E N 0.205 120.367 120.200 -0.063 0.000 2.313 274 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 274 E C 0.815 177.400 176.600 -0.025 0.000 1.038 274 E CA -0.112 56.260 56.400 -0.047 0.000 0.863 274 E CB 0.960 30.614 29.700 -0.076 0.000 1.060 274 E HN 0.638 nan 8.360 nan 0.000 0.402 275 K N 2.916 123.325 120.400 0.015 0.000 2.368 275 K HA 0.126 4.446 4.320 -0.000 0.000 0.282 275 K C -0.142 176.507 176.600 0.081 0.000 1.035 275 K CA -0.224 56.092 56.287 0.049 0.000 0.973 275 K CB 0.000 32.543 32.500 0.071 0.000 0.957 275 K HN 0.289 nan 8.250 nan 0.000 0.474 276 I N 4.121 124.747 120.570 0.094 0.000 2.312 276 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 276 I C 0.524 176.809 176.117 0.281 0.000 1.031 276 I CA -1.092 60.306 61.300 0.164 0.000 1.293 276 I CB 0.779 38.805 38.000 0.044 0.000 1.403 276 I HN 0.674 nan 8.210 nan 0.000 0.484 277 M N 4.418 124.212 119.600 0.323 0.000 2.238 277 M HA 0.267 4.747 4.480 -0.000 0.000 0.347 277 M C 1.246 177.756 176.300 0.350 0.000 1.173 277 M CA 0.288 55.777 55.300 0.314 0.000 1.147 277 M CB 0.506 33.285 32.600 0.299 0.000 1.547 277 M HN 0.904 nan 8.290 nan 0.000 0.455 278 G N 2.716 111.645 108.800 0.214 0.000 2.194 278 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 278 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 278 G C -0.397 174.186 174.900 -0.529 0.000 0.987 278 G CA -0.497 44.572 45.100 -0.052 0.000 0.635 278 G HN 0.563 nan 8.290 nan 0.000 0.520 279 F N 0.153 120.091 119.950 -0.020 0.000 2.573 279 F HA 0.645 5.172 4.527 -0.000 0.000 0.316 279 F C 0.513 176.343 175.800 0.050 0.000 1.148 279 F CA -0.265 57.713 58.000 -0.037 0.000 0.940 279 F CB 2.427 41.350 39.000 -0.128 0.000 1.214 279 F HN 1.032 nan 8.300 nan 0.000 0.448 280 G N 2.351 111.299 108.800 0.247 0.000 3.162 280 G HA2 0.219 4.178 3.960 -0.000 0.000 0.599 280 G HA3 0.219 4.178 3.960 -0.000 0.000 0.599 280 G C -2.244 172.808 174.900 0.252 0.000 1.335 280 G CA -0.949 44.276 45.100 0.208 0.000 1.091 280 G HN 0.955 nan 8.290 nan 0.000 0.570 281 H N 2.000 121.156 119.070 0.145 0.000 2.954 281 H HA 0.445 5.001 4.556 -0.000 0.000 0.361 281 H C 1.181 176.568 175.328 0.099 0.000 1.122 281 H CA -0.786 55.355 56.048 0.157 0.000 1.217 281 H CB 2.085 32.004 29.762 0.262 0.000 1.776 281 H HN 0.551 nan 8.280 nan 0.000 0.533 282 R N 2.742 123.143 120.500 -0.164 0.000 2.120 282 R HA -0.046 4.293 4.340 -0.000 0.000 0.234 282 R C 0.642 176.965 176.300 0.039 0.000 1.123 282 R CA 1.855 57.913 56.100 -0.071 0.000 0.975 282 R CB -0.276 29.930 30.300 -0.158 0.000 0.866 282 R HN 0.384 nan 8.270 nan 0.000 0.446 283 V N -1.116 118.926 119.914 0.213 0.000 2.627 283 V HA 0.108 4.228 4.120 -0.000 0.000 0.239 283 V C 0.131 176.268 176.094 0.071 0.000 1.077 283 V CA 0.244 62.588 62.300 0.074 0.000 1.103 283 V CB -0.375 31.375 31.823 -0.122 0.000 0.802 283 V HN 0.043 nan 8.190 nan 0.000 0.482 284 Y N 1.679 122.127 120.300 0.247 0.000 2.496 284 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 284 Y C 1.475 177.426 175.900 0.085 0.000 1.080 284 Y CA -0.124 58.014 58.100 0.062 0.000 1.355 284 Y CB 0.308 38.708 38.460 -0.100 0.000 1.193 284 Y HN 0.002 nan 8.280 nan 0.000 0.523 285 R N 1.622 122.256 120.500 0.224 0.000 2.191 285 R HA 0.066 4.406 4.340 -0.000 0.000 0.196 285 R C 1.152 177.517 176.300 0.108 0.000 0.991 285 R CA 1.015 57.199 56.100 0.140 0.000 1.075 285 R CB -0.212 30.146 30.300 0.097 0.000 1.040 285 R HN 0.853 nan 8.270 nan 0.000 0.526 286 H N -0.427 118.703 119.070 0.100 0.000 2.492 286 H HA 0.557 5.113 4.556 -0.000 0.000 0.264 286 H C 0.484 175.824 175.328 0.020 0.000 1.150 286 H CA 0.071 56.153 56.048 0.056 0.000 0.962 286 H CB 0.283 30.072 29.762 0.046 0.000 1.766 286 H HN 0.390 nan 8.280 nan 0.000 0.589 287 G N 0.072 108.873 108.800 0.001 0.000 2.640 287 G HA2 0.034 3.994 3.960 -0.000 0.000 0.686 287 G HA3 0.034 3.994 3.960 -0.000 0.000 0.686 287 G C -1.302 173.370 174.900 -0.380 0.000 1.229 287 G CA -0.402 44.629 45.100 -0.115 0.000 0.796 287 G HN 0.497 nan 8.290 nan 0.000 0.654 288 D N 0.848 120.907 120.400 -0.568 0.000 2.325 288 D HA 0.417 5.057 4.640 -0.000 0.000 0.251 288 D C 1.836 177.676 176.300 -0.767 0.000 1.196 288 D CA 0.364 53.658 54.000 -1.176 0.000 0.866 288 D CB 1.121 41.523 40.800 -0.664 0.000 1.101 288 D HN 0.684 nan 8.370 nan 0.000 0.476 289 S N 3.474 118.683 115.700 -0.819 0.000 2.603 289 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 289 S C 1.301 175.773 174.600 -0.214 0.000 0.972 289 S CA 0.299 58.312 58.200 -0.311 0.000 0.935 289 S CB 0.051 63.190 63.200 -0.101 0.000 0.769 289 S HN 0.496 nan 8.310 nan 0.000 0.536 290 R N -0.107 120.237 120.500 -0.259 0.000 2.308 290 R HA 0.329 4.669 4.340 -0.000 0.000 0.202 290 R C 1.678 177.857 176.300 -0.202 0.000 0.898 290 R CA 0.268 56.249 56.100 -0.198 0.000 1.046 290 R CB -0.175 30.010 30.300 -0.192 0.000 1.026 290 R HN 0.271 nan 8.270 nan 0.000 0.512 291 V N 1.988 121.775 119.914 -0.211 0.000 2.358 291 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 291 V C -0.923 175.105 176.094 -0.110 0.000 1.047 291 V CA 1.798 64.007 62.300 -0.151 0.000 1.035 291 V CB -0.693 31.056 31.823 -0.123 0.000 0.658 291 V HN 0.158 nan 8.190 nan 0.000 0.452 292 P HA -0.134 nan 4.420 nan 0.000 0.214 292 P C 1.853 179.098 177.300 -0.093 0.000 1.163 292 P CA 1.891 64.944 63.100 -0.079 0.000 0.883 292 P CB -0.270 31.386 31.700 -0.073 0.000 0.788 293 T N -0.719 113.772 114.554 -0.106 0.000 2.665 293 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 293 T C 1.774 176.398 174.700 -0.126 0.000 1.035 293 T CA 1.889 63.923 62.100 -0.109 0.000 1.151 293 T CB -0.740 68.060 68.868 -0.115 0.000 0.862 293 T HN 0.027 nan 8.240 nan 0.000 0.438 294 M N 1.395 120.901 119.600 -0.157 0.000 2.254 294 M HA 0.085 4.564 4.480 -0.000 0.000 0.265 294 M C 2.392 178.581 176.300 -0.186 0.000 1.066 294 M CA 1.525 56.712 55.300 -0.188 0.000 1.123 294 M CB -0.659 31.788 32.600 -0.254 0.000 1.388 294 M HN 0.237 nan 8.290 nan 0.000 0.425 295 K N 0.257 120.555 120.400 -0.171 0.000 2.026 295 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 295 K C 2.113 178.601 176.600 -0.186 0.000 1.048 295 K CA 2.089 58.245 56.287 -0.218 0.000 0.929 295 K CB -1.084 31.327 32.500 -0.148 0.000 0.713 295 K HN 0.579 nan 8.250 nan 0.000 0.439 296 R N -0.443 119.980 120.500 -0.128 0.000 2.083 296 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 296 R C 2.803 179.045 176.300 -0.097 0.000 1.137 296 R CA 1.360 57.400 56.100 -0.099 0.000 0.951 296 R CB -0.571 29.683 30.300 -0.076 0.000 0.851 296 R HN 0.526 nan 8.270 nan 0.000 0.434 297 A N 1.192 123.951 122.820 -0.102 0.000 1.902 297 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 297 A C 2.073 179.605 177.584 -0.086 0.000 1.181 297 A CA 1.135 53.123 52.037 -0.082 0.000 0.623 297 A CB -0.489 18.462 19.000 -0.082 0.000 0.818 297 A HN 0.265 nan 8.150 nan 0.000 0.443 298 L N 0.293 121.436 121.223 -0.134 0.000 2.042 298 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 298 L C 2.070 178.871 176.870 -0.114 0.000 1.076 298 L CA 2.545 57.299 54.840 -0.145 0.000 0.749 298 L CB -0.873 41.036 42.059 -0.250 0.000 0.893 298 L HN 0.538 nan 8.230 nan 0.000 0.432 299 E N -0.731 119.392 120.200 -0.127 0.000 2.110 299 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 299 E C 2.256 178.821 176.600 -0.058 0.000 0.988 299 E CA 1.122 57.467 56.400 -0.092 0.000 0.804 299 E CB -0.144 29.499 29.700 -0.095 0.000 0.745 299 E HN 0.498 nan 8.360 nan 0.000 0.458 300 R N 0.409 120.877 120.500 -0.054 0.000 2.081 300 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 300 R C 2.421 178.703 176.300 -0.030 0.000 1.131 300 R CA 1.304 57.382 56.100 -0.037 0.000 0.960 300 R CB -0.353 29.928 30.300 -0.032 0.000 0.856 300 R HN 0.103 nan 8.270 nan 0.000 0.436 301 V N 0.093 119.990 119.914 -0.029 0.000 2.427 301 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 301 V C 2.437 178.523 176.094 -0.014 0.000 1.051 301 V CA 1.920 64.207 62.300 -0.021 0.000 1.048 301 V CB -0.991 30.824 31.823 -0.013 0.000 0.666 301 V HN 0.485 nan 8.190 nan 0.000 0.456 302 G N 0.926 109.720 108.800 -0.011 0.000 2.440 302 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.218 302 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.218 302 G C 1.799 176.695 174.900 -0.007 0.000 1.154 302 G CA 1.817 46.921 45.100 0.006 0.000 0.767 302 G HN 0.581 nan 8.290 nan 0.000 0.552 303 T N -1.887 112.656 114.554 -0.020 0.000 2.962 303 T HA 0.034 4.384 4.350 -0.000 0.000 0.270 303 T C 1.978 176.664 174.700 -0.024 0.000 1.088 303 T CA 1.393 63.480 62.100 -0.022 0.000 1.127 303 T CB 0.050 68.903 68.868 -0.025 0.000 0.883 303 T HN 0.032 nan 8.240 nan 0.000 0.493 304 V N 0.185 120.084 119.914 -0.025 0.000 3.661 304 V HA 0.365 4.485 4.120 -0.000 0.000 0.271 304 V C 1.863 177.934 176.094 -0.039 0.000 1.315 304 V CA 0.181 62.461 62.300 -0.033 0.000 1.072 304 V CB -0.027 31.775 31.823 -0.036 0.000 0.830 304 V HN 0.297 nan 8.190 nan 0.000 0.443 305 R N 0.232 120.715 120.500 -0.028 0.000 2.629 305 R HA 0.213 4.553 4.340 -0.000 0.000 0.408 305 R C -0.029 176.274 176.300 0.004 0.000 1.057 305 R CA 0.110 56.192 56.100 -0.030 0.000 1.119 305 R CB 0.042 30.315 30.300 -0.045 0.000 1.403 305 R HN 0.422 nan 8.270 nan 0.000 0.576 306 D N 0.486 120.886 120.400 -0.000 0.000 2.746 306 D HA -0.136 4.504 4.640 -0.000 0.000 0.241 306 D C 0.308 176.623 176.300 0.025 0.000 1.140 306 D CA 1.125 55.124 54.000 -0.001 0.000 0.707 306 D CB -1.139 39.656 40.800 -0.009 0.000 1.034 306 D HN 0.467 nan 8.370 nan 0.000 0.423 307 G N 0.720 109.544 108.800 0.039 0.000 3.899 307 G HA2 0.183 4.143 3.960 -0.000 0.000 0.293 307 G HA3 0.183 4.143 3.960 -0.000 0.000 0.293 307 G C 0.886 175.787 174.900 0.001 0.000 1.054 307 G CA 0.231 45.395 45.100 0.107 0.000 0.846 307 G HN 0.267 nan 8.290 nan 0.000 0.525 308 Q N 1.005 120.757 119.800 -0.080 0.000 2.079 308 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 308 Q C 2.440 178.342 176.000 -0.162 0.000 0.974 308 Q CA 1.373 57.122 55.803 -0.090 0.000 0.840 308 Q CB -0.222 28.469 28.738 -0.079 0.000 0.898 308 Q HN 0.534 nan 8.270 nan 0.000 0.430 309 R N -0.892 119.402 120.500 -0.343 0.000 2.119 309 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 309 R C 1.593 177.644 176.300 -0.414 0.000 1.146 309 R CA 2.200 57.982 56.100 -0.530 0.000 0.962 309 R CB -0.545 29.173 30.300 -0.970 0.000 0.863 309 R HN 0.448 nan 8.270 nan 0.000 0.442 310 W N 0.142 121.441 121.300 -0.001 0.000 2.576 310 W HA 0.148 4.807 4.660 -0.000 0.000 0.275 310 W C 1.954 178.475 176.519 0.002 0.000 1.241 310 W CA -0.363 56.974 57.345 -0.014 0.000 1.328 310 W CB -0.155 29.290 29.460 -0.025 0.000 1.092 310 W HN -0.006 nan 8.180 nan 0.000 0.586 311 L N 0.479 121.791 121.223 0.150 0.000 2.191 311 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 311 L C 1.804 178.750 176.870 0.128 0.000 1.103 311 L CA 1.022 55.905 54.840 0.072 0.000 0.769 311 L CB -0.615 41.445 42.059 0.002 0.000 0.908 311 L HN -0.019 nan 8.230 nan 0.000 0.438 312 D N 0.364 120.815 120.400 0.085 0.000 2.106 312 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 312 D C 2.317 178.694 176.300 0.128 0.000 0.977 312 D CA 1.029 55.075 54.000 0.077 0.000 0.844 312 D CB -0.084 40.716 40.800 0.001 0.000 1.002 312 D HN 0.201 nan 8.370 nan 0.000 0.461 313 I N 0.590 121.233 120.570 0.123 0.000 2.236 313 I HA -0.339 3.831 4.170 -0.000 0.000 0.249 313 I C 2.301 178.563 176.117 0.243 0.000 1.102 313 I CA 1.075 62.468 61.300 0.155 0.000 1.365 313 I CB -0.295 37.805 38.000 0.166 0.000 1.051 313 I HN 0.037 nan 8.210 nan 0.000 0.420 314 Y N 1.465 121.848 120.300 0.137 0.000 2.034 314 Y HA -0.397 4.153 4.550 -0.000 0.000 0.269 314 Y C 2.841 178.904 175.900 0.272 0.000 1.125 314 Y CA 2.321 60.533 58.100 0.186 0.000 1.097 314 Y CB -0.651 37.827 38.460 0.031 0.000 0.978 314 Y HN 0.086 nan 8.280 nan 0.000 0.480 315 Q N -0.566 119.490 119.800 0.426 0.000 2.118 315 Q HA -0.261 4.078 4.340 -0.000 0.000 0.211 315 Q C 2.083 178.179 176.000 0.161 0.000 0.998 315 Q CA 3.023 58.993 55.803 0.278 0.000 0.872 315 Q CB -0.367 28.494 28.738 0.204 0.000 0.925 315 Q HN 0.475 nan 8.270 nan 0.000 0.414 316 V N -0.051 119.949 119.914 0.144 0.000 2.283 316 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 316 V C 2.155 178.302 176.094 0.089 0.000 1.039 316 V CA 1.406 63.766 62.300 0.100 0.000 1.016 316 V CB -0.574 31.302 31.823 0.088 0.000 0.650 316 V HN 0.365 nan 8.190 nan 0.000 0.449 317 L N 0.540 121.842 121.223 0.132 0.000 2.079 317 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 317 L C 2.433 179.300 176.870 -0.005 0.000 1.081 317 L CA 2.239 57.145 54.840 0.110 0.000 0.752 317 L CB -0.881 41.343 42.059 0.276 0.000 0.896 317 L HN 0.282 nan 8.230 nan 0.000 0.433 318 A N -1.046 121.819 122.820 0.075 0.000 1.855 318 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 318 A C 2.440 180.030 177.584 0.009 0.000 1.191 318 A CA 1.675 53.748 52.037 0.061 0.000 0.613 318 A CB -1.088 17.924 19.000 0.020 0.000 0.829 318 A HN 0.468 nan 8.150 nan 0.000 0.442 319 A N -0.746 122.091 122.820 0.029 0.000 1.902 319 A HA 0.066 4.385 4.320 -0.000 0.000 0.217 319 A C 2.163 179.737 177.584 -0.017 0.000 1.181 319 A CA 2.389 54.438 52.037 0.019 0.000 0.623 319 A CB -1.121 17.902 19.000 0.038 0.000 0.818 319 A HN 0.762 nan 8.150 nan 0.000 0.443 320 E N -1.044 119.139 120.200 -0.027 0.000 2.268 320 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 320 E C 1.825 178.358 176.600 -0.111 0.000 0.995 320 E CA 1.495 57.867 56.400 -0.046 0.000 0.836 320 E CB -0.554 29.136 29.700 -0.017 0.000 0.763 320 E HN 0.532 nan 8.360 nan 0.000 0.491 321 M N -0.278 119.200 119.600 -0.203 0.000 2.287 321 M HA 0.217 4.697 4.480 -0.000 0.000 0.266 321 M C 2.770 178.963 176.300 -0.179 0.000 1.079 321 M CA 1.313 56.419 55.300 -0.323 0.000 1.146 321 M CB -0.642 31.484 32.600 -0.790 0.000 1.374 321 M HN 0.474 nan 8.290 nan 0.000 0.435 322 A N 0.076 122.837 122.820 -0.099 0.000 1.883 322 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 322 A C 2.436 179.999 177.584 -0.035 0.000 1.186 322 A CA 2.352 54.367 52.037 -0.036 0.000 0.624 322 A CB -0.871 18.128 19.000 -0.002 0.000 0.822 322 A HN 0.483 nan 8.150 nan 0.000 0.444 323 S N -0.029 115.649 115.700 -0.037 0.000 2.354 323 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 323 S C 2.367 176.945 174.600 -0.036 0.000 1.035 323 S CA 1.514 59.697 58.200 -0.028 0.000 1.037 323 S CB -0.707 62.479 63.200 -0.023 0.000 0.956 323 S HN 0.846 nan 8.310 nan 0.000 0.428 324 A N 0.914 123.702 122.820 -0.054 0.000 1.930 324 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 324 A C 2.333 179.885 177.584 -0.054 0.000 1.175 324 A CA 2.170 54.173 52.037 -0.055 0.000 0.627 324 A CB -0.796 18.162 19.000 -0.069 0.000 0.815 324 A HN 0.661 nan 8.150 nan 0.000 0.443 325 T N -6.734 107.781 114.554 -0.067 0.000 2.964 325 T HA 0.441 4.791 4.350 -0.000 0.000 0.250 325 T C 1.510 176.193 174.700 -0.028 0.000 0.982 325 T CA 1.093 63.162 62.100 -0.052 0.000 0.959 325 T CB 0.407 69.232 68.868 -0.071 0.000 1.141 325 T HN 1.719 nan 8.240 nan 0.000 0.494 326 G N 1.802 110.585 108.800 -0.028 0.000 2.199 326 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 326 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 326 G C 0.032 174.944 174.900 0.020 0.000 0.982 326 G CA 0.092 45.191 45.100 -0.002 0.000 0.632 326 G HN 0.682 nan 8.290 nan 0.000 0.529 327 I N 1.459 122.041 120.570 0.020 0.000 2.496 327 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 327 I C 0.934 177.143 176.117 0.152 0.000 1.080 327 I CA -0.498 60.851 61.300 0.081 0.000 1.404 327 I CB 0.893 38.947 38.000 0.090 0.000 1.403 327 I HN 0.029 nan 8.210 nan 0.000 0.539 328 L N 7.915 129.238 121.223 0.167 0.000 2.375 328 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 328 L C -2.028 174.909 176.870 0.113 0.000 1.058 328 L CA -1.846 53.091 54.840 0.161 0.000 0.803 328 L CB 0.607 42.701 42.059 0.058 0.000 1.212 328 L HN 0.383 nan 8.230 nan 0.000 0.451 329 P HA 0.002 nan 4.420 nan 0.000 0.264 329 P C -1.454 175.680 177.300 -0.276 0.000 1.183 329 P CA -0.147 62.577 63.100 -0.627 0.000 0.763 329 P CB 0.168 31.623 31.700 -0.407 0.000 0.807 330 N N 2.379 120.932 118.700 -0.246 0.000 2.478 330 N HA 0.123 4.863 4.740 -0.000 0.000 0.275 330 N C 0.931 176.405 175.510 -0.060 0.000 1.221 330 N CA -0.843 52.162 53.050 -0.075 0.000 0.979 330 N CB -0.215 38.343 38.487 0.118 0.000 1.202 330 N HN 0.116 nan 8.380 nan 0.000 0.564 331 L N -0.211 120.974 121.223 -0.063 0.000 2.081 331 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 331 L C 0.959 177.752 176.870 -0.129 0.000 1.080 331 L CA 1.916 56.671 54.840 -0.141 0.000 0.754 331 L CB -0.996 40.940 42.059 -0.205 0.000 0.893 331 L HN 0.595 nan 8.230 nan 0.000 0.433 332 D N -1.333 119.075 120.400 0.013 0.000 2.263 332 D HA -0.224 4.415 4.640 -0.000 0.000 0.208 332 D C 1.933 178.255 176.300 0.038 0.000 0.971 332 D CA 1.086 55.117 54.000 0.052 0.000 0.867 332 D CB -0.092 40.819 40.800 0.184 0.000 0.929 332 D HN 0.402 nan 8.370 nan 0.000 0.492 333 F N 1.975 121.846 119.950 -0.132 0.000 2.074 333 F HA -0.045 4.482 4.527 -0.000 0.000 0.293 333 F C -0.832 174.987 175.800 0.031 0.000 1.116 333 F CA 0.662 58.591 58.000 -0.118 0.000 1.212 333 F CB -1.109 37.672 39.000 -0.364 0.000 0.998 333 F HN -0.047 nan 8.300 nan 0.000 0.471 334 P HA -0.064 nan 4.420 nan 0.000 0.223 334 P C 1.445 178.572 177.300 -0.287 0.000 1.151 334 P CA 1.525 64.539 63.100 -0.143 0.000 0.787 334 P CB -0.296 31.317 31.700 -0.146 0.000 0.788 335 T N -0.219 114.128 114.554 -0.346 0.000 2.777 335 T HA -0.057 4.292 4.350 -0.000 0.000 0.266 335 T C 2.116 176.426 174.700 -0.649 0.000 1.040 335 T CA 1.837 63.586 62.100 -0.585 0.000 1.141 335 T CB -1.101 67.323 68.868 -0.741 0.000 0.868 335 T HN 0.166 nan 8.240 nan 0.000 0.444 336 G N 2.685 111.244 108.800 -0.403 0.000 2.491 336 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 336 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 336 G C -0.502 174.291 174.900 -0.179 0.000 1.180 336 G CA 0.763 45.716 45.100 -0.245 0.000 0.774 336 G HN 0.418 nan 8.290 nan 0.000 0.562 337 P HA -0.025 nan 4.420 nan 0.000 0.218 337 P C 2.072 179.334 177.300 -0.064 0.000 1.149 337 P CA 1.875 64.867 63.100 -0.181 0.000 0.817 337 P CB -0.171 31.425 31.700 -0.174 0.000 0.785 338 A N -0.280 122.471 122.820 -0.115 0.000 1.865 338 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 338 A C 2.291 179.948 177.584 0.122 0.000 1.191 338 A CA 1.471 53.493 52.037 -0.026 0.000 0.623 338 A CB -1.982 16.972 19.000 -0.077 0.000 0.826 338 A HN 0.036 nan 8.150 nan 0.000 0.444 339 Y N -1.648 118.566 120.300 -0.144 0.000 2.151 339 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 339 Y C 2.334 178.258 175.900 0.040 0.000 1.166 339 Y CA 0.937 58.981 58.100 -0.094 0.000 1.163 339 Y CB -1.442 36.519 38.460 -0.832 0.000 0.974 339 Y HN 0.534 nan 8.280 nan 0.000 0.511 340 Y N 0.013 120.400 120.300 0.144 0.000 2.165 340 Y HA -0.224 4.325 4.550 -0.000 0.000 0.286 340 Y C 2.253 178.175 175.900 0.036 0.000 1.155 340 Y CA 1.524 59.757 58.100 0.221 0.000 1.164 340 Y CB -0.582 37.878 38.460 0.000 0.000 0.978 340 Y HN 0.033 nan 8.280 nan 0.000 0.513 341 L N -0.903 120.345 121.223 0.042 0.000 2.156 341 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 341 L C 2.335 179.099 176.870 -0.176 0.000 1.095 341 L CA 1.007 55.823 54.840 -0.040 0.000 0.770 341 L CB -0.379 41.715 42.059 0.057 0.000 0.914 341 L HN 0.275 nan 8.230 nan 0.000 0.439 342 M N -1.032 118.447 119.600 -0.201 0.000 2.374 342 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 342 M C 1.526 177.403 176.300 -0.704 0.000 1.067 342 M CA 1.449 56.500 55.300 -0.415 0.000 1.103 342 M CB -0.113 32.214 32.600 -0.455 0.000 1.402 342 M HN 0.478 nan 8.290 nan 0.000 0.444 343 G N -0.861 107.607 108.800 -0.554 0.000 2.255 343 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.196 343 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.196 343 G C -0.081 174.801 174.900 -0.030 0.000 0.998 343 G CA -0.764 44.023 45.100 -0.522 0.000 0.656 343 G HN 0.249 nan 8.290 nan 0.000 0.490 344 F N 2.224 122.342 119.950 0.280 0.000 2.518 344 F HA 0.511 5.038 4.527 -0.000 0.000 0.359 344 F C 0.876 176.893 175.800 0.361 0.000 1.118 344 F CA -0.994 57.214 58.000 0.347 0.000 1.287 344 F CB 0.391 39.602 39.000 0.352 0.000 1.132 344 F HN 0.009 nan 8.300 nan 0.000 0.587 345 D N 1.981 122.628 120.400 0.412 0.000 2.424 345 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 345 D C 1.404 177.660 176.300 -0.073 0.000 1.134 345 D CA 0.209 54.306 54.000 0.161 0.000 0.881 345 D CB 0.661 41.511 40.800 0.083 0.000 1.191 345 D HN 0.439 nan 8.370 nan 0.000 0.445 346 I N 2.643 122.948 120.570 -0.441 0.000 2.194 346 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 346 I C 2.206 177.851 176.117 -0.787 0.000 1.093 346 I CA 1.362 61.910 61.300 -1.252 0.000 1.355 346 I CB -0.203 37.330 38.000 -0.779 0.000 1.046 346 I HN 0.512 nan 8.210 nan 0.000 0.413 347 A N -0.400 122.230 122.820 -0.316 0.000 2.070 347 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 347 A C 2.326 179.837 177.584 -0.123 0.000 1.159 347 A CA 1.865 53.785 52.037 -0.195 0.000 0.656 347 A CB -0.494 18.405 19.000 -0.169 0.000 0.800 347 A HN 0.405 nan 8.150 nan 0.000 0.453 348 S N -0.555 115.136 115.700 -0.015 0.000 2.603 348 S HA 0.107 4.577 4.470 -0.000 0.000 0.220 348 S C 1.154 175.953 174.600 0.332 0.000 0.967 348 S CA -0.082 58.194 58.200 0.127 0.000 0.920 348 S CB -0.386 62.890 63.200 0.128 0.000 0.773 348 S HN 0.512 nan 8.310 nan 0.000 0.529 349 F N 2.721 122.776 119.950 0.175 0.000 2.126 349 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 349 F C 2.661 178.651 175.800 0.317 0.000 1.096 349 F CA 0.852 59.045 58.000 0.321 0.000 1.255 349 F CB -1.767 37.441 39.000 0.347 0.000 0.997 349 F HN 0.184 nan 8.300 nan 0.000 0.479 350 T N 0.243 115.065 114.554 0.446 0.000 2.857 350 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 350 T C -0.558 174.266 174.700 0.207 0.000 1.048 350 T CA 0.991 63.284 62.100 0.321 0.000 1.139 350 T CB -1.293 67.733 68.868 0.264 0.000 0.874 350 T HN 0.106 nan 8.240 nan 0.000 0.455 351 P HA 0.046 nan 4.420 nan 0.000 0.218 351 P C 1.381 178.707 177.300 0.043 0.000 1.148 351 P CA 0.822 63.986 63.100 0.106 0.000 0.822 351 P CB -0.193 31.565 31.700 0.097 0.000 0.784 352 I N -2.114 118.484 120.570 0.046 0.000 2.252 352 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 352 I C 2.227 178.366 176.117 0.038 0.000 1.102 352 I CA 1.049 62.289 61.300 -0.101 0.000 1.385 352 I CB -0.591 37.234 38.000 -0.291 0.000 1.064 352 I HN -0.093 nan 8.210 nan 0.000 0.414 353 F N 1.682 121.595 119.950 -0.061 0.000 2.126 353 F HA -0.179 4.347 4.527 -0.000 0.000 0.299 353 F C 2.363 177.957 175.800 -0.343 0.000 1.096 353 F CA 1.345 59.145 58.000 -0.332 0.000 1.255 353 F CB -0.805 37.875 39.000 -0.534 0.000 0.997 353 F HN -0.166 nan 8.300 nan 0.000 0.479 354 V N 0.759 120.620 119.914 -0.088 0.000 2.287 354 V HA -0.387 3.732 4.120 -0.000 0.000 0.248 354 V C 2.597 178.599 176.094 -0.154 0.000 1.053 354 V CA 2.304 64.484 62.300 -0.198 0.000 1.027 354 V CB -0.771 31.063 31.823 0.018 0.000 0.646 354 V HN 0.307 nan 8.190 nan 0.000 0.447 355 M N -0.088 119.466 119.600 -0.076 0.000 2.144 355 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 355 M C 2.406 178.691 176.300 -0.025 0.000 1.067 355 M CA 2.329 57.601 55.300 -0.046 0.000 1.095 355 M CB -0.469 32.031 32.600 -0.168 0.000 1.365 355 M HN 0.463 nan 8.290 nan 0.000 0.406 356 S N -0.230 115.421 115.700 -0.082 0.000 2.356 356 S HA -0.066 4.404 4.470 -0.000 0.000 0.219 356 S C 1.928 176.522 174.600 -0.010 0.000 1.036 356 S CA 0.787 58.969 58.200 -0.030 0.000 0.965 356 S CB -0.066 63.129 63.200 -0.008 0.000 0.864 356 S HN 0.305 nan 8.310 nan 0.000 0.471 357 R N 1.030 121.397 120.500 -0.222 0.000 2.237 357 R HA 0.172 4.511 4.340 -0.000 0.000 0.219 357 R C 1.818 177.654 176.300 -0.774 0.000 1.080 357 R CA 0.807 56.578 56.100 -0.549 0.000 0.995 357 R CB -1.284 28.461 30.300 -0.924 0.000 0.875 357 R HN 0.531 nan 8.270 nan 0.000 0.462 358 I N 0.658 120.938 120.570 -0.484 0.000 2.300 358 I HA -0.332 3.838 4.170 -0.000 0.000 0.252 358 I C 1.715 177.932 176.117 0.167 0.000 1.119 358 I CA 2.266 63.550 61.300 -0.027 0.000 1.384 358 I CB -0.529 37.562 38.000 0.152 0.000 1.062 358 I HN 0.466 nan 8.210 nan 0.000 0.426 359 T N -2.275 112.296 114.554 0.029 0.000 2.701 359 T HA -0.050 4.299 4.350 -0.000 0.000 0.263 359 T C 2.101 176.800 174.700 -0.002 0.000 1.040 359 T CA 1.002 63.035 62.100 -0.111 0.000 1.147 359 T CB -1.673 66.850 68.868 -0.574 0.000 0.865 359 T HN 0.386 nan 8.240 nan 0.000 0.426 360 G N 0.253 109.023 108.800 -0.049 0.000 2.421 360 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 360 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 360 G C 1.401 176.555 174.900 0.423 0.000 1.171 360 G CA 0.670 45.844 45.100 0.124 0.000 0.775 360 G HN 0.463 nan 8.290 nan 0.000 0.543 361 W N 1.785 123.214 121.300 0.216 0.000 2.317 361 W HA -0.140 4.520 4.660 -0.000 0.000 0.318 361 W C 3.072 179.712 176.519 0.203 0.000 1.227 361 W CA 2.392 59.845 57.345 0.179 0.000 1.269 361 W CB -1.477 28.040 29.460 0.095 0.000 1.155 361 W HN 0.379 nan 8.180 nan 0.000 0.484 362 T N -2.122 112.721 114.554 0.481 0.000 2.951 362 T HA 0.095 4.445 4.350 -0.000 0.000 0.268 362 T C 1.951 176.835 174.700 0.306 0.000 1.073 362 T CA 1.495 63.799 62.100 0.340 0.000 1.134 362 T CB -0.675 68.378 68.868 0.309 0.000 0.884 362 T HN 0.020 nan 8.240 nan 0.000 0.479 363 A N 1.562 124.619 122.820 0.396 0.000 1.933 363 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 363 A C 2.341 179.988 177.584 0.104 0.000 1.175 363 A CA 1.328 53.516 52.037 0.252 0.000 0.628 363 A CB -0.954 18.130 19.000 0.141 0.000 0.814 363 A HN 0.668 nan 8.150 nan 0.000 0.444 364 H N -0.688 118.497 119.070 0.191 0.000 2.395 364 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 364 H C 2.143 177.524 175.328 0.088 0.000 1.070 364 H CA 1.588 57.731 56.048 0.160 0.000 1.356 364 H CB -0.117 29.760 29.762 0.192 0.000 1.401 364 H HN 0.472 nan 8.280 nan 0.000 0.524 365 I N 0.665 121.352 120.570 0.195 0.000 2.127 365 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 365 I C 2.673 178.816 176.117 0.044 0.000 1.075 365 I CA 1.272 62.619 61.300 0.077 0.000 1.334 365 I CB -0.206 37.824 38.000 0.049 0.000 1.040 365 I HN 0.166 nan 8.210 nan 0.000 0.405 366 M N -0.361 119.266 119.600 0.044 0.000 2.159 366 M HA -0.247 4.233 4.480 -0.000 0.000 0.263 366 M C 2.301 178.611 176.300 0.018 0.000 1.063 366 M CA 1.729 57.034 55.300 0.009 0.000 1.110 366 M CB -0.452 32.141 32.600 -0.012 0.000 1.374 366 M HN 0.234 nan 8.290 nan 0.000 0.411 367 E N 0.141 120.363 120.200 0.037 0.000 2.047 367 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 367 E C 2.007 178.638 176.600 0.052 0.000 0.987 367 E CA 1.334 57.759 56.400 0.041 0.000 0.799 367 E CB 0.057 29.782 29.700 0.042 0.000 0.752 367 E HN 0.317 nan 8.360 nan 0.000 0.449 368 Q N 0.616 120.452 119.800 0.060 0.000 2.077 368 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 368 Q C 1.861 177.867 176.000 0.011 0.000 0.989 368 Q CA 2.304 58.126 55.803 0.032 0.000 0.853 368 Q CB -0.521 28.218 28.738 0.001 0.000 0.907 368 Q HN 0.329 nan 8.270 nan 0.000 0.418 369 A N -0.744 122.078 122.820 0.004 0.000 1.902 369 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 369 A C 2.203 179.786 177.584 -0.003 0.000 1.181 369 A CA 2.211 54.243 52.037 -0.007 0.000 0.623 369 A CB -1.061 17.930 19.000 -0.014 0.000 0.818 369 A HN 0.635 nan 8.150 nan 0.000 0.443 370 T N -3.506 111.050 114.554 0.004 0.000 3.081 370 T HA 0.467 4.817 4.350 -0.000 0.000 0.255 370 T C 0.756 175.462 174.700 0.011 0.000 1.113 370 T CA 0.779 62.881 62.100 0.004 0.000 1.082 370 T CB 0.106 68.975 68.868 0.002 0.000 0.939 370 T HN 0.791 nan 8.240 nan 0.000 0.506 371 A N 1.321 124.152 122.820 0.019 0.000 3.253 371 A HA 0.589 4.909 4.320 -0.000 0.000 0.290 371 A C -0.177 177.422 177.584 0.024 0.000 0.950 371 A CA -0.802 51.250 52.037 0.025 0.000 0.986 371 A CB -0.347 18.675 19.000 0.037 0.000 1.104 371 A HN 0.306 nan 8.150 nan 0.000 0.481 372 N N 1.022 119.729 118.700 0.012 0.000 2.530 372 N HA 0.659 5.399 4.740 -0.000 0.000 0.277 372 N C -0.306 175.208 175.510 0.007 0.000 1.168 372 N CA 0.730 53.783 53.050 0.005 0.000 0.979 372 N CB 1.029 39.511 38.487 -0.007 0.000 1.141 372 N HN 0.626 nan 8.380 nan 0.000 0.459 373 A N 2.349 125.171 122.820 0.004 0.000 2.488 373 A HA 0.427 4.747 4.320 -0.000 0.000 0.298 373 A C -1.193 176.385 177.584 -0.010 0.000 1.044 373 A CA -0.757 51.281 52.037 0.002 0.000 0.693 373 A CB 0.764 19.773 19.000 0.015 0.000 1.272 373 A HN 0.711 nan 8.150 nan 0.000 0.402 374 L N 2.343 123.556 121.223 -0.015 0.000 2.678 374 L HA 0.073 4.413 4.340 -0.000 0.000 0.285 374 L C -0.234 176.622 176.870 -0.024 0.000 1.233 374 L CA 0.965 55.789 54.840 -0.026 0.000 0.920 374 L CB -0.329 41.717 42.059 -0.021 0.000 1.176 374 L HN 0.487 nan 8.230 nan 0.000 0.495 375 I N 6.833 127.374 120.570 -0.049 0.000 2.281 375 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 375 I C 0.226 176.324 176.117 -0.032 0.000 1.085 375 I CA -0.187 61.089 61.300 -0.040 0.000 1.257 375 I CB 0.001 37.936 38.000 -0.109 0.000 1.430 375 I HN 0.497 nan 8.210 nan 0.000 0.489 376 R N 8.203 128.703 120.500 -0.001 0.000 2.680 376 R HA 0.425 4.764 4.340 -0.000 0.000 0.278 376 R C -2.517 173.794 176.300 0.019 0.000 1.582 376 R CA -1.285 54.815 56.100 0.001 0.000 1.177 376 R CB 1.012 31.309 30.300 -0.005 0.000 1.232 376 R HN 0.411 nan 8.270 nan 0.000 0.528 377 P HA 0.450 nan 4.420 nan 0.000 0.293 377 P C -0.353 176.964 177.300 0.028 0.000 1.304 377 P CA -0.604 62.519 63.100 0.037 0.000 0.767 377 P CB 1.262 32.993 31.700 0.052 0.000 1.247 378 L N -0.387 120.854 121.223 0.030 0.000 2.313 378 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 378 L C 0.499 177.389 176.870 0.034 0.000 1.010 378 L CA -0.732 54.124 54.840 0.028 0.000 0.814 378 L CB 1.777 43.851 42.059 0.024 0.000 1.304 378 L HN 0.529 nan 8.230 nan 0.000 0.441 379 S N -0.023 115.701 115.700 0.041 0.000 2.600 379 S HA 0.871 5.341 4.470 -0.000 0.000 0.300 379 S C -0.543 174.097 174.600 0.067 0.000 1.087 379 S CA -0.796 57.436 58.200 0.053 0.000 0.965 379 S CB 2.041 65.281 63.200 0.066 0.000 1.089 379 S HN 0.719 nan 8.310 nan 0.000 0.496 380 A N 0.998 123.860 122.820 0.070 0.000 2.282 380 A HA 0.706 5.026 4.320 -0.000 0.000 0.319 380 A C -1.338 176.333 177.584 0.145 0.000 1.121 380 A CA -0.628 51.463 52.037 0.089 0.000 0.836 380 A CB 0.459 19.491 19.000 0.054 0.000 1.146 380 A HN 0.920 nan 8.150 nan 0.000 0.494 381 Y N 0.789 121.093 120.300 0.006 0.000 2.352 381 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 381 Y C 0.518 176.420 175.900 0.004 0.000 0.992 381 Y CA -0.911 57.194 58.100 0.008 0.000 1.100 381 Y CB 1.766 40.232 38.460 0.010 0.000 1.192 381 Y HN 0.839 nan 8.280 nan 0.000 0.458 382 C N 2.960 121.949 119.300 -0.518 0.000 2.994 382 C HA 0.824 5.284 4.460 -0.000 0.000 0.250 382 C C 0.785 175.423 174.990 -0.586 0.000 1.814 382 C CA -0.029 58.740 59.018 -0.415 0.000 1.730 382 C CB -1.020 26.597 27.740 -0.206 0.000 3.258 382 C HN 0.958 nan 8.230 nan 0.000 0.472 383 G N -0.311 107.751 108.800 -1.231 0.000 2.736 383 G HA2 0.492 4.452 3.960 -0.000 0.000 0.229 383 G HA3 0.492 4.452 3.960 -0.000 0.000 0.229 383 G C -1.102 173.672 174.900 -0.211 0.000 1.380 383 G CA -0.652 44.045 45.100 -0.671 0.000 1.040 383 G HN 0.647 nan 8.290 nan 0.000 0.568 384 H N 0.807 119.889 119.070 0.020 0.000 2.848 384 H HA 0.210 4.766 4.556 -0.000 0.000 0.341 384 H C 0.408 175.883 175.328 0.245 0.000 1.060 384 H CA -0.265 55.848 56.048 0.108 0.000 1.444 384 H CB 0.582 30.393 29.762 0.083 0.000 1.446 384 H HN 0.184 nan 8.280 nan 0.000 0.583 385 E N 2.941 123.240 120.200 0.166 0.000 2.438 385 E HA -0.131 4.219 4.350 -0.000 0.000 0.261 385 E C 0.020 176.811 176.600 0.317 0.000 1.103 385 E CA -0.027 56.508 56.400 0.226 0.000 0.959 385 E CB 0.325 30.075 29.700 0.083 0.000 0.958 385 E HN 0.663 nan 8.360 nan 0.000 0.447 386 Q N 1.516 121.416 119.800 0.168 0.000 2.315 386 Q HA -0.032 4.308 4.340 -0.000 0.000 0.289 386 Q C -0.520 175.561 176.000 0.135 0.000 1.044 386 Q CA 0.540 56.412 55.803 0.114 0.000 0.920 386 Q CB 0.359 29.126 28.738 0.048 0.000 1.214 386 Q HN 0.395 nan 8.270 nan 0.000 0.392 387 R N 1.357 121.911 120.500 0.089 0.000 2.584 387 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 387 R C -0.788 175.531 176.300 0.031 0.000 1.046 387 R CA -0.944 55.194 56.100 0.063 0.000 0.906 387 R CB 0.719 31.017 30.300 -0.004 0.000 1.215 387 R HN 0.383 nan 8.270 nan 0.000 0.449 388 V N 0.880 120.827 119.914 0.054 0.000 3.051 388 V HA 0.289 4.409 4.120 -0.000 0.000 0.306 388 V C 0.575 176.664 176.094 -0.009 0.000 1.083 388 V CA -0.796 61.532 62.300 0.046 0.000 1.104 388 V CB 0.347 32.237 31.823 0.113 0.000 1.027 388 V HN 0.665 nan 8.190 nan 0.000 0.483 389 L N 3.382 124.595 121.223 -0.017 0.000 2.456 389 L HA 0.282 4.621 4.340 -0.000 0.000 0.272 389 L C -1.910 174.913 176.870 -0.079 0.000 1.189 389 L CA -1.316 53.498 54.840 -0.043 0.000 0.846 389 L CB 0.402 42.442 42.059 -0.031 0.000 1.111 389 L HN 0.549 nan 8.230 nan 0.000 0.475 390 P HA -0.037 nan 4.420 nan 0.000 0.260 390 P C 0.588 177.814 177.300 -0.124 0.000 1.172 390 P CA 0.913 63.942 63.100 -0.118 0.000 0.760 390 P CB 0.410 32.059 31.700 -0.085 0.000 0.773 391 G N 2.251 110.940 108.800 -0.184 0.000 2.141 391 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 391 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 391 G C 1.075 175.900 174.900 -0.126 0.000 0.982 391 G CA 0.451 45.459 45.100 -0.153 0.000 0.662 391 G HN 0.457 nan 8.290 nan 0.000 0.527 392 T N -0.296 114.169 114.554 -0.149 0.000 2.821 392 T HA 0.303 4.653 4.350 -0.000 0.000 0.267 392 T C 0.839 175.596 174.700 0.095 0.000 1.046 392 T CA 1.856 63.950 62.100 -0.011 0.000 1.139 392 T CB -0.189 68.719 68.868 0.066 0.000 0.871 392 T HN 1.227 nan 8.240 nan 0.000 0.454 393 F N 0.000 119.949 119.950 -0.002 0.000 2.286 393 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 393 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 393 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 393 F HN 0.000 nan 8.300 nan 0.000 0.574