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 2tod_1_D DATA FIRST_RESID 37 DATA SEQUENCE GDPFFVADLG DIVRKHETWK KCLPRVTPFY AVACNDDWRV LGTLAALGTG DATA SEQUENCE FDCASNTEIQ RVRGIGVPPE KIIYANPCKQ ISHIRYARDS GVDVMTFDCV DATA SEQUENCE DELEKVAKTH PKAKMVLRIS TXXXXXXXXL SVKFGAKVED CRFILEQAKK DATA SEQUENCE LNIDVTGVSF HVGSGSTDAS TFAQAISDSR FVFDMGTELG FNMHILDIGG DATA SEQUENCE GFPGTRDAPL KFEEIAGVIN NALEKHFPPD LKLTIVAEPG RYYVASAFTL DATA SEQUENCE AVNVIAKKVT PXXXXXXXXX XXXXAQSFMY YVNDGVYGSF NCILYDHAVV DATA SEQUENCE RPLPQREPIP NEKLYPSSVW GPTCDGLDQI VERYYLPEMQ VGEWLLFEDM DATA SEQUENCE GAYTVVGTSS FNGFQSPTIY YVVS 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 37 G C 0.000 175.002 174.900 0.169 0.000 0.946 37 G CA 0.000 45.216 45.100 0.194 0.000 0.502 38 D N 3.074 123.643 120.400 0.281 0.000 2.372 38 D HA 0.311 4.950 4.640 -0.001 0.000 0.243 38 D C -1.538 175.045 176.300 0.472 0.000 1.121 38 D CA -0.586 53.586 54.000 0.287 0.000 0.898 38 D CB 1.781 42.729 40.800 0.246 0.000 1.202 38 D HN 0.270 nan 8.370 nan 0.000 0.428 39 P HA 0.142 nan 4.420 nan 0.000 0.269 39 P C -0.717 176.803 177.300 0.367 0.000 1.215 39 P CA -0.137 63.158 63.100 0.326 0.000 0.780 39 P CB 0.314 32.095 31.700 0.135 0.000 0.898 40 F N -0.994 119.010 119.950 0.091 0.000 2.678 40 F HA 0.629 5.156 4.527 -0.001 0.000 0.308 40 F C -1.792 173.982 175.800 -0.043 0.000 1.118 40 F CA -1.482 56.571 58.000 0.089 0.000 0.959 40 F CB 0.661 39.809 39.000 0.248 0.000 1.305 40 F HN 0.029 nan 8.300 nan 0.000 0.443 41 F N 1.785 121.881 119.950 0.243 0.000 2.399 41 F HA 0.681 5.207 4.527 -0.001 0.000 0.334 41 F C -0.138 175.732 175.800 0.117 0.000 1.097 41 F CA -1.023 57.031 58.000 0.090 0.000 1.076 41 F CB 2.012 41.083 39.000 0.119 0.000 1.162 41 F HN 0.360 nan 8.300 nan 0.000 0.495 42 V N 2.963 122.989 119.914 0.187 0.000 2.370 42 V HA 0.658 4.777 4.120 -0.001 0.000 0.283 42 V C -0.199 175.809 176.094 -0.143 0.000 1.023 42 V CA -0.862 61.475 62.300 0.061 0.000 0.857 42 V CB 1.174 33.033 31.823 0.060 0.000 0.985 42 V HN 0.836 nan 8.190 nan 0.000 0.443 43 A N 3.209 125.795 122.820 -0.390 0.000 2.258 43 A HA 0.594 4.913 4.320 -0.001 0.000 0.316 43 A C -0.424 177.019 177.584 -0.234 0.000 1.279 43 A CA -0.441 51.191 52.037 -0.674 0.000 0.876 43 A CB 0.614 18.820 19.000 -1.323 0.000 1.170 43 A HN 0.764 nan 8.150 nan 0.000 0.520 44 D N 3.311 123.629 120.400 -0.136 0.000 2.428 44 D HA 0.293 4.932 4.640 -0.001 0.000 0.221 44 D C 0.950 177.247 176.300 -0.006 0.000 1.123 44 D CA -0.276 53.706 54.000 -0.031 0.000 0.869 44 D CB 0.420 41.216 40.800 -0.007 0.000 1.032 44 D HN 0.454 nan 8.370 nan 0.000 0.506 45 L N 2.586 123.816 121.223 0.012 0.000 2.265 45 L HA 0.014 4.353 4.340 -0.001 0.000 0.215 45 L C 2.241 179.117 176.870 0.010 0.000 1.117 45 L CA 0.995 55.842 54.840 0.012 0.000 0.782 45 L CB -0.110 41.947 42.059 -0.004 0.000 0.914 45 L HN 0.446 nan 8.230 nan 0.000 0.441 46 G N -0.633 108.175 108.800 0.014 0.000 2.572 46 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 46 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 46 G C 1.125 176.041 174.900 0.026 0.000 1.133 46 G CA 0.501 45.613 45.100 0.019 0.000 0.791 46 G HN 0.338 nan 8.290 nan 0.000 0.538 47 D N 0.603 121.018 120.400 0.025 0.000 2.178 47 D HA -0.071 4.568 4.640 -0.001 0.000 0.201 47 D C 2.395 178.714 176.300 0.032 0.000 0.980 47 D CA 0.617 54.631 54.000 0.023 0.000 0.842 47 D CB -0.107 40.708 40.800 0.024 0.000 0.948 47 D HN 0.373 nan 8.370 nan 0.000 0.472 48 I N -0.446 120.153 120.570 0.048 0.000 2.252 48 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 48 I C 2.278 178.464 176.117 0.114 0.000 1.102 48 I CA 0.416 61.764 61.300 0.080 0.000 1.385 48 I CB -0.200 37.817 38.000 0.028 0.000 1.064 48 I HN -0.015 nan 8.210 nan 0.000 0.414 49 V N 1.052 121.009 119.914 0.072 0.000 2.343 49 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 49 V C 2.587 178.765 176.094 0.140 0.000 1.051 49 V CA 1.878 64.239 62.300 0.103 0.000 1.036 49 V CB -0.797 31.060 31.823 0.057 0.000 0.654 49 V HN 0.377 nan 8.190 nan 0.000 0.451 50 R N -0.168 120.386 120.500 0.090 0.000 2.075 50 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 50 R C 2.471 178.820 176.300 0.082 0.000 1.126 50 R CA 0.993 57.140 56.100 0.077 0.000 0.963 50 R CB -0.334 29.990 30.300 0.041 0.000 0.858 50 R HN 0.378 nan 8.270 nan 0.000 0.435 51 K N 0.192 120.615 120.400 0.039 0.000 2.059 51 K HA -0.239 4.081 4.320 -0.001 0.000 0.212 51 K C 1.978 178.716 176.600 0.230 0.000 1.050 51 K CA 1.759 58.026 56.287 -0.034 0.000 0.927 51 K CB -0.687 31.645 32.500 -0.281 0.000 0.714 51 K HN 0.319 nan 8.250 nan 0.000 0.447 52 H N 1.362 120.598 119.070 0.277 0.000 2.353 52 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 52 H C 1.816 177.302 175.328 0.264 0.000 1.090 52 H CA 1.698 57.961 56.048 0.358 0.000 1.327 52 H CB 0.233 30.152 29.762 0.261 0.000 1.383 52 H HN 0.172 nan 8.280 nan 0.000 0.508 53 E N -0.532 119.753 120.200 0.143 0.000 2.077 53 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 53 E C 2.236 178.885 176.600 0.082 0.000 0.989 53 E CA 1.542 57.982 56.400 0.066 0.000 0.800 53 E CB -0.500 29.250 29.700 0.083 0.000 0.746 53 E HN 0.526 nan 8.360 nan 0.000 0.452 54 T N 1.149 115.787 114.554 0.139 0.000 2.833 54 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 54 T C 1.318 176.179 174.700 0.268 0.000 1.054 54 T CA 0.867 63.082 62.100 0.192 0.000 1.135 54 T CB -0.176 68.823 68.868 0.219 0.000 0.869 54 T HN 0.369 nan 8.240 nan 0.000 0.466 55 W N 2.554 123.870 121.300 0.027 0.000 2.380 55 W HA -0.074 4.586 4.660 -0.001 0.000 0.317 55 W C 1.809 178.279 176.519 -0.082 0.000 1.196 55 W CA 1.029 58.345 57.345 -0.049 0.000 1.307 55 W CB -0.359 28.966 29.460 -0.224 0.000 1.157 55 W HN 0.202 nan 8.180 nan 0.000 0.483 56 K N 0.387 120.860 120.400 0.121 0.000 2.127 56 K HA -0.282 4.038 4.320 -0.001 0.000 0.208 56 K C 2.083 178.665 176.600 -0.031 0.000 1.047 56 K CA 2.279 58.577 56.287 0.019 0.000 0.927 56 K CB -0.476 31.994 32.500 -0.049 0.000 0.716 56 K HN 0.196 nan 8.250 nan 0.000 0.450 57 K N 0.761 121.152 120.400 -0.015 0.000 2.116 57 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 57 K C 1.849 178.395 176.600 -0.090 0.000 1.052 57 K CA 1.462 57.731 56.287 -0.031 0.000 0.952 57 K CB 0.023 32.525 32.500 0.003 0.000 0.729 57 K HN 0.124 nan 8.250 nan 0.000 0.446 58 C N 0.710 119.933 119.300 -0.128 0.000 2.533 58 C HA 0.305 4.764 4.460 -0.001 0.000 0.272 58 C C 0.967 175.705 174.990 -0.420 0.000 1.371 58 C CA -0.302 58.553 59.018 -0.272 0.000 1.758 58 C CB -0.375 27.140 27.740 -0.375 0.000 1.972 58 C HN 0.401 nan 8.230 nan 0.000 0.522 59 L N 1.344 122.275 121.223 -0.487 0.000 2.551 59 L HA 0.222 4.561 4.340 -0.001 0.000 0.248 59 L C -1.808 174.878 176.870 -0.307 0.000 1.509 59 L CA -0.767 53.744 54.840 -0.548 0.000 0.842 59 L CB 1.258 42.662 42.059 -1.092 0.000 1.087 59 L HN 0.021 nan 8.230 nan 0.000 0.512 60 P HA -0.011 nan 4.420 nan 0.000 0.227 60 P C 1.141 178.437 177.300 -0.006 0.000 1.161 60 P CA 0.722 63.789 63.100 -0.055 0.000 0.788 60 P CB 0.264 31.937 31.700 -0.044 0.000 0.822 61 R N -0.293 120.188 120.500 -0.030 0.000 2.299 61 R HA 0.128 4.467 4.340 -0.001 0.000 0.197 61 R C 0.227 176.562 176.300 0.058 0.000 0.971 61 R CA 0.263 56.373 56.100 0.017 0.000 1.030 61 R CB 0.024 30.325 30.300 0.001 0.000 0.932 61 R HN 0.076 nan 8.270 nan 0.000 0.477 62 V N 1.773 121.731 119.914 0.074 0.000 2.347 62 V HA 0.142 4.262 4.120 -0.001 0.000 0.280 62 V C 0.143 176.455 176.094 0.363 0.000 1.021 62 V CA -0.524 61.887 62.300 0.185 0.000 0.847 62 V CB 1.586 33.487 31.823 0.129 0.000 0.990 62 V HN 0.037 nan 8.190 nan 0.000 0.444 63 T N 8.618 123.358 114.554 0.310 0.000 2.794 63 T HA 0.301 4.651 4.350 -0.001 0.000 0.296 63 T C -2.427 172.464 174.700 0.319 0.000 0.949 63 T CA -0.844 61.437 62.100 0.302 0.000 1.101 63 T CB 1.129 70.167 68.868 0.282 0.000 0.905 63 T HN 0.468 nan 8.240 nan 0.000 0.516 64 P HA 0.347 nan 4.420 nan 0.000 0.287 64 P C -0.987 176.246 177.300 -0.111 0.000 1.281 64 P CA -0.567 62.469 63.100 -0.107 0.000 0.781 64 P CB 0.350 31.698 31.700 -0.586 0.000 0.903 65 F N 3.238 123.106 119.950 -0.137 0.000 2.310 65 F HA 0.216 4.742 4.527 -0.001 0.000 0.365 65 F C 0.758 176.471 175.800 -0.146 0.000 1.080 65 F CA -0.962 56.942 58.000 -0.160 0.000 1.187 65 F CB -0.045 38.916 39.000 -0.065 0.000 1.465 65 F HN 0.274 nan 8.300 nan 0.000 0.496 66 Y N 2.802 122.887 120.300 -0.357 0.000 2.895 66 Y HA 0.188 4.738 4.550 -0.001 0.000 0.334 66 Y C 0.367 176.245 175.900 -0.036 0.000 1.261 66 Y CA -0.753 57.201 58.100 -0.242 0.000 1.560 66 Y CB 0.410 38.589 38.460 -0.469 0.000 1.253 66 Y HN 0.599 nan 8.280 nan 0.000 0.582 67 A N 7.398 129.845 122.820 -0.620 0.000 2.457 67 A HA 0.324 4.643 4.320 -0.001 0.000 0.298 67 A C 1.089 178.172 177.584 -0.834 0.000 1.288 67 A CA 0.128 51.867 52.037 -0.497 0.000 0.956 67 A CB -0.349 18.511 19.000 -0.233 0.000 1.135 67 A HN 1.314 nan 8.150 nan 0.000 0.535 68 V N 2.842 122.500 119.914 -0.427 0.000 2.626 68 V HA -0.142 3.977 4.120 -0.001 0.000 0.252 68 V C 2.168 178.130 176.094 -0.220 0.000 1.067 68 V CA 2.615 64.759 62.300 -0.261 0.000 1.081 68 V CB -0.772 31.074 31.823 0.038 0.000 0.686 68 V HN 0.938 nan 8.190 nan 0.000 0.468 69 A N -0.567 122.142 122.820 -0.186 0.000 1.986 69 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 69 A C 2.485 179.948 177.584 -0.203 0.000 1.171 69 A CA 2.108 54.070 52.037 -0.126 0.000 0.640 69 A CB -1.535 17.446 19.000 -0.031 0.000 0.811 69 A HN 0.787 nan 8.150 nan 0.000 0.451 70 C N -0.909 118.165 119.300 -0.377 0.000 2.413 70 C HA -0.033 4.426 4.460 -0.001 0.000 0.276 70 C C 1.087 175.755 174.990 -0.538 0.000 1.248 70 C CA 1.465 60.010 59.018 -0.788 0.000 1.742 70 C CB -1.193 26.163 27.740 -0.639 0.000 2.017 70 C HN 0.725 nan 8.230 nan 0.000 0.481 71 N N -0.821 117.725 118.700 -0.256 0.000 2.976 71 N HA 0.122 4.862 4.740 -0.001 0.000 0.249 71 N C -0.886 174.594 175.510 -0.050 0.000 1.258 71 N CA 0.076 53.003 53.050 -0.205 0.000 0.864 71 N CB 0.617 38.944 38.487 -0.266 0.000 1.551 71 N HN 0.361 nan 8.380 nan 0.000 0.607 72 D N 1.740 122.065 120.400 -0.124 0.000 2.370 72 D HA -0.028 4.611 4.640 -0.001 0.000 0.230 72 D C -0.103 176.081 176.300 -0.193 0.000 1.143 72 D CA -0.164 53.751 54.000 -0.142 0.000 0.834 72 D CB -0.019 40.648 40.800 -0.221 0.000 0.944 72 D HN 0.510 nan 8.370 nan 0.000 0.504 73 D N 0.045 120.393 120.400 -0.087 0.000 2.472 73 D HA -0.175 4.465 4.640 -0.001 0.000 0.237 73 D C 0.511 176.812 176.300 0.001 0.000 1.141 73 D CA -0.245 53.761 54.000 0.009 0.000 0.875 73 D CB 0.594 41.507 40.800 0.187 0.000 1.192 73 D HN 0.121 nan 8.370 nan 0.000 0.450 74 W N 3.374 124.681 121.300 0.012 0.000 2.363 74 W HA -0.134 4.525 4.660 -0.001 0.000 0.296 74 W C 2.187 178.643 176.519 -0.106 0.000 1.212 74 W CA 0.484 57.798 57.345 -0.052 0.000 1.260 74 W CB -0.281 29.147 29.460 -0.054 0.000 1.131 74 W HN 0.537 nan 8.180 nan 0.000 0.530 75 R N 0.019 120.553 120.500 0.056 0.000 2.090 75 R HA -0.109 4.230 4.340 -0.001 0.000 0.228 75 R C 2.295 178.554 176.300 -0.068 0.000 1.110 75 R CA 1.416 57.417 56.100 -0.165 0.000 0.973 75 R CB -1.288 28.606 30.300 -0.676 0.000 0.869 75 R HN 0.124 nan 8.270 nan 0.000 0.440 76 V N -0.217 119.714 119.914 0.028 0.000 2.453 76 V HA -0.098 4.022 4.120 -0.001 0.000 0.247 76 V C 1.667 177.710 176.094 -0.085 0.000 1.048 76 V CA 1.491 63.781 62.300 -0.017 0.000 1.049 76 V CB -0.272 31.569 31.823 0.030 0.000 0.672 76 V HN 0.258 nan 8.190 nan 0.000 0.457 77 L N 1.107 122.311 121.223 -0.031 0.000 2.083 77 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 77 L C 2.828 179.696 176.870 -0.003 0.000 1.083 77 L CA 1.760 56.597 54.840 -0.004 0.000 0.752 77 L CB -1.278 40.732 42.059 -0.083 0.000 0.899 77 L HN 0.511 nan 8.230 nan 0.000 0.433 78 G N -0.900 107.894 108.800 -0.009 0.000 2.408 78 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 78 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 78 G C 1.584 176.448 174.900 -0.061 0.000 1.150 78 G CA 1.113 46.196 45.100 -0.028 0.000 0.776 78 G HN 0.278 nan 8.290 nan 0.000 0.542 79 T N 1.484 115.984 114.554 -0.090 0.000 2.777 79 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 79 T C 2.426 177.024 174.700 -0.170 0.000 1.040 79 T CA 0.805 62.835 62.100 -0.116 0.000 1.141 79 T CB -0.211 68.588 68.868 -0.115 0.000 0.868 79 T HN 0.131 nan 8.240 nan 0.000 0.444 80 L N 0.774 121.862 121.223 -0.224 0.000 2.042 80 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 80 L C 3.046 179.781 176.870 -0.226 0.000 1.076 80 L CA 1.288 55.907 54.840 -0.369 0.000 0.749 80 L CB -0.667 41.097 42.059 -0.492 0.000 0.893 80 L HN 0.257 nan 8.230 nan 0.000 0.432 81 A N -0.090 122.755 122.820 0.042 0.000 1.902 81 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 81 A C 2.516 180.076 177.584 -0.040 0.000 1.181 81 A CA 1.765 53.867 52.037 0.109 0.000 0.623 81 A CB -0.756 18.314 19.000 0.118 0.000 0.818 81 A HN 0.412 nan 8.150 nan 0.000 0.443 82 A N -0.385 122.392 122.820 -0.072 0.000 1.933 82 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 82 A C 1.986 179.502 177.584 -0.113 0.000 1.175 82 A CA 1.462 53.452 52.037 -0.079 0.000 0.628 82 A CB -0.576 18.380 19.000 -0.073 0.000 0.814 82 A HN 0.476 nan 8.150 nan 0.000 0.444 83 L N -1.372 119.730 121.223 -0.202 0.000 2.552 83 L HA 0.168 4.508 4.340 -0.001 0.000 0.227 83 L C 1.668 178.377 176.870 -0.268 0.000 1.146 83 L CA 0.694 55.373 54.840 -0.269 0.000 0.858 83 L CB -0.156 41.614 42.059 -0.481 0.000 0.969 83 L HN 0.583 nan 8.230 nan 0.000 0.451 84 G N -1.110 107.557 108.800 -0.221 0.000 2.163 84 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.213 84 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.213 84 G C 0.380 175.128 174.900 -0.253 0.000 0.991 84 G CA 0.045 45.047 45.100 -0.163 0.000 0.653 84 G HN 0.190 nan 8.290 nan 0.000 0.518 85 T N 0.468 114.768 114.554 -0.423 0.000 2.828 85 T HA 0.568 4.918 4.350 -0.001 0.000 0.290 85 T C 1.244 175.514 174.700 -0.717 0.000 1.019 85 T CA 0.792 62.532 62.100 -0.600 0.000 1.031 85 T CB 1.001 69.386 68.868 -0.804 0.000 1.001 85 T HN 0.952 nan 8.240 nan 0.000 0.531 86 G N 0.305 108.485 108.800 -1.032 0.000 2.532 86 G HA2 0.631 4.590 3.960 -0.001 0.000 0.291 86 G HA3 0.631 4.590 3.960 -0.001 0.000 0.291 86 G C -1.419 172.799 174.900 -1.137 0.000 1.349 86 G CA -0.547 43.812 45.100 -1.235 0.000 1.038 86 G HN 0.551 nan 8.290 nan 0.000 0.518 87 F N -0.564 119.326 119.950 -0.100 0.000 2.539 87 F HA 0.319 4.846 4.527 -0.001 0.000 0.318 87 F C -0.577 175.369 175.800 0.243 0.000 1.135 87 F CA -0.902 57.150 58.000 0.088 0.000 0.915 87 F CB 2.479 41.503 39.000 0.041 0.000 1.176 87 F HN 0.349 nan 8.300 nan 0.000 0.440 88 D N 2.837 123.385 120.400 0.248 0.000 2.280 88 D HA 0.403 5.043 4.640 -0.001 0.000 0.243 88 D C -1.103 175.265 176.300 0.113 0.000 1.129 88 D CA 0.025 54.127 54.000 0.170 0.000 0.848 88 D CB 0.882 41.733 40.800 0.085 0.000 1.107 88 D HN 0.447 nan 8.370 nan 0.000 0.471 89 C N 3.110 122.481 119.300 0.117 0.000 2.435 89 C HA 0.829 5.289 4.460 -0.001 0.000 0.333 89 C C 1.163 176.210 174.990 0.094 0.000 1.202 89 C CA -0.456 58.596 59.018 0.057 0.000 1.830 89 C CB 0.993 28.729 27.740 -0.006 0.000 2.326 89 C HN 0.809 nan 8.230 nan 0.000 0.507 90 A N 1.494 124.360 122.820 0.077 0.000 2.469 90 A HA 0.551 4.870 4.320 -0.001 0.000 0.245 90 A C 0.502 178.246 177.584 0.266 0.000 1.221 90 A CA 0.305 52.459 52.037 0.196 0.000 0.946 90 A CB -0.017 19.040 19.000 0.094 0.000 1.049 90 A HN 1.068 nan 8.150 nan 0.000 0.529 91 S N -1.061 114.681 115.700 0.071 0.000 2.625 91 S HA 0.310 4.779 4.470 -0.001 0.000 0.271 91 S C 0.506 175.021 174.600 -0.142 0.000 1.161 91 S CA -0.108 58.167 58.200 0.125 0.000 0.820 91 S CB 0.630 63.904 63.200 0.122 0.000 1.137 91 S HN 0.230 nan 8.310 nan 0.000 0.470 92 N N 1.189 119.717 118.700 -0.288 0.000 2.149 92 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 92 N C 1.238 176.488 175.510 -0.433 0.000 1.019 92 N CA 2.333 55.051 53.050 -0.553 0.000 0.857 92 N CB -1.675 36.145 38.487 -1.112 0.000 0.997 92 N HN 0.644 nan 8.380 nan 0.000 0.426 93 T N 1.247 115.609 114.554 -0.320 0.000 2.746 93 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 93 T C 1.595 176.199 174.700 -0.160 0.000 1.039 93 T CA 1.533 63.503 62.100 -0.217 0.000 1.142 93 T CB -0.226 68.549 68.868 -0.155 0.000 0.866 93 T HN 0.424 nan 8.240 nan 0.000 0.444 94 E N 0.568 120.685 120.200 -0.138 0.000 2.085 94 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 94 E C 2.196 178.733 176.600 -0.105 0.000 0.994 94 E CA 1.010 57.336 56.400 -0.123 0.000 0.801 94 E CB -0.346 29.301 29.700 -0.087 0.000 0.743 94 E HN 0.478 nan 8.360 nan 0.000 0.453 95 I N 1.289 121.805 120.570 -0.091 0.000 2.163 95 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 95 I C 2.651 178.780 176.117 0.020 0.000 1.085 95 I CA 1.284 62.566 61.300 -0.031 0.000 1.347 95 I CB -0.284 37.725 38.000 0.016 0.000 1.044 95 I HN 0.138 nan 8.210 nan 0.000 0.408 96 Q N 0.210 120.042 119.800 0.052 0.000 2.030 96 Q HA -0.291 4.049 4.340 -0.001 0.000 0.204 96 Q C 2.372 178.395 176.000 0.038 0.000 0.986 96 Q CA 1.869 57.718 55.803 0.076 0.000 0.843 96 Q CB -0.299 28.456 28.738 0.029 0.000 0.904 96 Q HN 0.390 nan 8.270 nan 0.000 0.420 97 R N 0.440 120.925 120.500 -0.025 0.000 2.112 97 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 97 R C 2.343 178.612 176.300 -0.051 0.000 1.137 97 R CA 2.065 58.132 56.100 -0.055 0.000 0.944 97 R CB -0.401 29.737 30.300 -0.270 0.000 0.857 97 R HN 0.332 nan 8.270 nan 0.000 0.435 98 V N -1.626 118.200 119.914 -0.146 0.000 2.488 98 V HA -0.050 4.070 4.120 -0.001 0.000 0.246 98 V C 2.085 178.078 176.094 -0.169 0.000 1.046 98 V CA 1.383 63.517 62.300 -0.277 0.000 1.053 98 V CB -0.586 30.937 31.823 -0.501 0.000 0.679 98 V HN 0.266 nan 8.190 nan 0.000 0.458 99 R N 1.230 121.682 120.500 -0.080 0.000 2.091 99 R HA -0.062 4.278 4.340 -0.001 0.000 0.238 99 R C 2.513 178.806 176.300 -0.012 0.000 1.136 99 R CA 1.673 57.748 56.100 -0.040 0.000 0.959 99 R CB -1.106 29.186 30.300 -0.015 0.000 0.856 99 R HN 0.644 nan 8.270 nan 0.000 0.437 100 G N 1.821 110.647 108.800 0.043 0.000 2.479 100 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 100 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 100 G C 1.354 176.273 174.900 0.032 0.000 1.115 100 G CA 0.856 45.995 45.100 0.066 0.000 0.757 100 G HN 0.516 nan 8.290 nan 0.000 0.560 101 I N -3.064 117.531 120.570 0.042 0.000 3.810 101 I HA 0.527 4.697 4.170 -0.001 0.000 0.322 101 I C 1.318 177.403 176.117 -0.054 0.000 1.288 101 I CA 0.360 61.654 61.300 -0.011 0.000 1.143 101 I CB 0.038 38.054 38.000 0.028 0.000 1.012 101 I HN 0.134 nan 8.210 nan 0.000 0.423 102 G N 1.149 109.918 108.800 -0.052 0.000 2.141 102 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.231 102 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.231 102 G C 0.051 174.922 174.900 -0.047 0.000 0.984 102 G CA 0.007 45.078 45.100 -0.048 0.000 0.660 102 G HN 0.291 nan 8.290 nan 0.000 0.525 103 V N 3.343 123.213 119.914 -0.073 0.000 2.432 103 V HA 0.418 4.537 4.120 -0.001 0.000 0.271 103 V C -0.854 175.231 176.094 -0.016 0.000 1.046 103 V CA -1.182 61.088 62.300 -0.050 0.000 0.945 103 V CB 1.229 32.972 31.823 -0.135 0.000 0.992 103 V HN 0.279 nan 8.190 nan 0.000 0.471 104 P HA 0.158 nan 4.420 nan 0.000 0.270 104 P C -2.231 175.098 177.300 0.047 0.000 1.223 104 P CA -1.452 61.661 63.100 0.023 0.000 0.785 104 P CB 0.226 31.944 31.700 0.031 0.000 0.923 105 P HA -0.029 nan 4.420 nan 0.000 0.236 105 P C 0.747 178.111 177.300 0.108 0.000 1.177 105 P CA 0.999 64.138 63.100 0.065 0.000 0.773 105 P CB 0.224 31.945 31.700 0.036 0.000 0.878 106 E N 0.526 120.791 120.200 0.108 0.000 2.274 106 E HA -0.057 4.293 4.350 -0.001 0.000 0.194 106 E C 1.459 178.181 176.600 0.204 0.000 0.996 106 E CA 0.828 57.312 56.400 0.139 0.000 0.840 106 E CB -0.400 29.367 29.700 0.110 0.000 0.772 106 E HN 0.300 nan 8.360 nan 0.000 0.491 107 K N 0.454 120.960 120.400 0.177 0.000 2.476 107 K HA 0.182 4.501 4.320 -0.001 0.000 0.196 107 K C -0.115 176.689 176.600 0.338 0.000 1.025 107 K CA 0.140 56.539 56.287 0.188 0.000 1.138 107 K CB 0.306 32.840 32.500 0.058 0.000 0.860 107 K HN 0.164 nan 8.250 nan 0.000 0.515 108 I N 1.694 122.478 120.570 0.356 0.000 2.377 108 I HA 0.300 4.469 4.170 -0.001 0.000 0.293 108 I C -0.187 176.115 176.117 0.308 0.000 0.987 108 I CA -0.828 60.681 61.300 0.348 0.000 1.185 108 I CB 1.393 39.510 38.000 0.196 0.000 1.341 108 I HN -0.140 nan 8.210 nan 0.000 0.455 109 I N 5.986 126.722 120.570 0.275 0.000 2.404 109 I HA 0.185 4.355 4.170 -0.001 0.000 0.293 109 I C -0.849 175.372 176.117 0.173 0.000 0.992 109 I CA -0.791 60.573 61.300 0.107 0.000 1.149 109 I CB 1.737 39.659 38.000 -0.129 0.000 1.315 109 I HN 0.449 nan 8.210 nan 0.000 0.446 110 Y N 6.542 126.857 120.300 0.026 0.000 2.691 110 Y HA 0.503 5.052 4.550 -0.001 0.000 0.338 110 Y C 0.359 176.248 175.900 -0.019 0.000 1.148 110 Y CA -1.817 56.302 58.100 0.032 0.000 1.430 110 Y CB 0.568 39.062 38.460 0.058 0.000 1.303 110 Y HN 0.574 nan 8.280 nan 0.000 0.499 111 A N 5.307 128.226 122.820 0.165 0.000 3.258 111 A HA 0.188 4.508 4.320 -0.001 0.000 0.275 111 A C 0.162 177.678 177.584 -0.113 0.000 1.452 111 A CA -0.496 51.525 52.037 -0.027 0.000 1.120 111 A CB -0.875 18.089 19.000 -0.060 0.000 1.107 111 A HN 0.787 nan 8.150 nan 0.000 0.651 112 N N 0.525 119.136 118.700 -0.149 0.000 2.399 112 N HA 0.399 5.138 4.740 -0.001 0.000 0.280 112 N C -2.435 172.889 175.510 -0.310 0.000 1.008 112 N CA -1.891 51.010 53.050 -0.249 0.000 0.894 112 N CB 2.225 40.670 38.487 -0.071 0.000 1.273 112 N HN -0.101 nan 8.380 nan 0.000 0.486 113 P HA 0.122 nan 4.420 nan 0.000 0.224 113 P C -0.391 176.878 177.300 -0.052 0.000 1.157 113 P CA 0.462 63.442 63.100 -0.199 0.000 0.799 113 P CB 0.306 31.884 31.700 -0.204 0.000 0.809 114 C N 1.394 120.697 119.300 0.005 0.000 2.317 114 C HA 0.389 4.849 4.460 -0.001 0.000 0.306 114 C C 0.307 175.295 174.990 -0.003 0.000 1.087 114 C CA -0.775 58.280 59.018 0.060 0.000 1.529 114 C CB -0.983 26.870 27.740 0.188 0.000 1.880 114 C HN 0.107 nan 8.230 nan 0.000 0.417 115 K N 1.517 121.884 120.400 -0.056 0.000 2.164 115 K HA 0.412 4.732 4.320 -0.001 0.000 0.258 115 K C -0.156 176.414 176.600 -0.051 0.000 0.951 115 K CA -0.353 55.889 56.287 -0.075 0.000 0.844 115 K CB 1.518 33.914 32.500 -0.173 0.000 1.099 115 K HN 0.624 nan 8.250 nan 0.000 0.435 116 Q N 2.488 122.213 119.800 -0.126 0.000 2.337 116 Q HA 0.012 4.352 4.340 -0.001 0.000 0.270 116 Q C 1.039 177.051 176.000 0.021 0.000 1.002 116 Q CA -0.078 55.651 55.803 -0.123 0.000 0.888 116 Q CB 0.675 29.192 28.738 -0.368 0.000 1.222 116 Q HN 0.736 nan 8.270 nan 0.000 0.400 117 I N 1.557 122.154 120.570 0.045 0.000 2.264 117 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 117 I C 1.821 178.024 176.117 0.144 0.000 1.111 117 I CA 2.227 63.578 61.300 0.084 0.000 1.382 117 I CB -0.413 37.623 38.000 0.060 0.000 1.060 117 I HN 0.648 nan 8.210 nan 0.000 0.418 118 S N -0.303 115.500 115.700 0.172 0.000 2.481 118 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 118 S C 1.823 176.628 174.600 0.342 0.000 0.996 118 S CA 0.775 59.107 58.200 0.219 0.000 0.942 118 S CB -0.874 62.441 63.200 0.191 0.000 0.768 118 S HN 0.661 nan 8.310 nan 0.000 0.520 119 H N 1.509 120.667 119.070 0.146 0.000 2.395 119 H HA 0.278 4.834 4.556 -0.001 0.000 0.299 119 H C 1.912 177.449 175.328 0.348 0.000 1.070 119 H CA 1.106 57.290 56.048 0.225 0.000 1.356 119 H CB -0.540 29.370 29.762 0.247 0.000 1.401 119 H HN 0.406 nan 8.280 nan 0.000 0.524 120 I N 0.264 121.085 120.570 0.419 0.000 2.226 120 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 120 I C 2.667 178.943 176.117 0.264 0.000 1.100 120 I CA 1.275 62.790 61.300 0.359 0.000 1.374 120 I CB -0.203 37.927 38.000 0.216 0.000 1.057 120 I HN 0.147 nan 8.210 nan 0.000 0.413 121 R N 0.077 120.692 120.500 0.192 0.000 2.120 121 R HA -0.245 4.095 4.340 -0.001 0.000 0.234 121 R C 2.496 178.838 176.300 0.070 0.000 1.123 121 R CA 1.557 57.714 56.100 0.095 0.000 0.975 121 R CB -0.404 29.951 30.300 0.092 0.000 0.866 121 R HN 0.341 nan 8.270 nan 0.000 0.446 122 Y N 0.487 120.807 120.300 0.032 0.000 2.181 122 Y HA -0.202 4.347 4.550 -0.001 0.000 0.288 122 Y C 2.113 178.001 175.900 -0.021 0.000 1.146 122 Y CA 1.786 59.876 58.100 -0.018 0.000 1.164 122 Y CB -0.343 38.078 38.460 -0.066 0.000 0.982 122 Y HN 0.185 nan 8.280 nan 0.000 0.515 123 A N 0.710 123.590 122.820 0.099 0.000 1.877 123 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 123 A C 2.387 179.935 177.584 -0.060 0.000 1.186 123 A CA 1.712 53.773 52.037 0.041 0.000 0.620 123 A CB -0.884 18.305 19.000 0.314 0.000 0.822 123 A HN 0.544 nan 8.150 nan 0.000 0.443 124 R N -0.196 120.203 120.500 -0.168 0.000 2.103 124 R HA -0.196 4.143 4.340 -0.001 0.000 0.242 124 R C 0.764 176.896 176.300 -0.280 0.000 1.142 124 R CA 2.032 57.835 56.100 -0.495 0.000 0.960 124 R CB -0.431 29.402 30.300 -0.778 0.000 0.858 124 R HN 0.405 nan 8.270 nan 0.000 0.439 125 D N -0.367 119.882 120.400 -0.253 0.000 2.363 125 D HA -0.009 4.630 4.640 -0.001 0.000 0.226 125 D C 0.854 176.984 176.300 -0.283 0.000 1.020 125 D CA 0.694 54.554 54.000 -0.233 0.000 0.892 125 D CB 0.396 41.067 40.800 -0.214 0.000 0.900 125 D HN 0.200 nan 8.370 nan 0.000 0.531 126 S N -1.055 114.449 115.700 -0.327 0.000 2.539 126 S HA 0.327 4.796 4.470 -0.001 0.000 0.221 126 S C 1.578 176.098 174.600 -0.134 0.000 0.987 126 S CA 0.231 58.264 58.200 -0.279 0.000 0.929 126 S CB 1.257 64.238 63.200 -0.365 0.000 0.832 126 S HN 0.350 nan 8.310 nan 0.000 0.492 127 G N 1.356 110.099 108.800 -0.094 0.000 2.141 127 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.242 127 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.242 127 G C 0.006 174.931 174.900 0.042 0.000 0.982 127 G CA -0.062 45.026 45.100 -0.020 0.000 0.662 127 G HN 0.416 nan 8.290 nan 0.000 0.527 128 V N 1.377 121.327 119.914 0.060 0.000 2.368 128 V HA 0.387 4.507 4.120 -0.001 0.000 0.266 128 V C 0.539 176.782 176.094 0.249 0.000 1.045 128 V CA 0.185 62.562 62.300 0.128 0.000 0.899 128 V CB 1.473 33.357 31.823 0.102 0.000 1.006 128 V HN 0.273 nan 8.190 nan 0.000 0.470 129 D N 2.839 123.351 120.400 0.188 0.000 2.454 129 D HA 0.102 4.741 4.640 -0.001 0.000 0.214 129 D C 0.441 176.757 176.300 0.027 0.000 1.088 129 D CA 0.446 54.529 54.000 0.138 0.000 0.855 129 D CB 1.132 42.003 40.800 0.118 0.000 1.025 129 D HN 0.352 nan 8.370 nan 0.000 0.502 130 V N 2.598 122.549 119.914 0.061 0.000 2.406 130 V HA 0.324 4.443 4.120 -0.001 0.000 0.272 130 V C 0.247 176.357 176.094 0.028 0.000 1.043 130 V CA 0.131 62.435 62.300 0.008 0.000 0.915 130 V CB 1.046 32.865 31.823 -0.007 0.000 0.988 130 V HN -0.033 nan 8.190 nan 0.000 0.466 131 M N 3.820 123.407 119.600 -0.023 0.000 2.658 131 M HA 0.572 5.052 4.480 -0.001 0.000 0.295 131 M C -0.143 176.137 176.300 -0.033 0.000 1.248 131 M CA -0.606 54.675 55.300 -0.032 0.000 0.843 131 M CB 2.776 35.308 32.600 -0.113 0.000 1.749 131 M HN 0.634 nan 8.290 nan 0.000 0.464 132 T N -0.847 113.673 114.554 -0.057 0.000 2.952 132 T HA 0.888 5.237 4.350 -0.001 0.000 0.286 132 T C -0.765 173.988 174.700 0.089 0.000 1.024 132 T CA -0.631 61.465 62.100 -0.007 0.000 1.029 132 T CB 1.411 70.207 68.868 -0.120 0.000 1.094 132 T HN 0.643 nan 8.240 nan 0.000 0.515 133 F N -0.565 119.303 119.950 -0.138 0.000 2.686 133 F HA 0.711 5.237 4.527 -0.001 0.000 0.311 133 F C -0.846 174.915 175.800 -0.066 0.000 1.128 133 F CA -1.073 56.863 58.000 -0.107 0.000 0.946 133 F CB 1.560 40.499 39.000 -0.101 0.000 1.336 133 F HN 0.616 nan 8.300 nan 0.000 0.457 134 D N -0.505 119.819 120.400 -0.127 0.000 2.563 134 D HA 0.241 4.881 4.640 -0.001 0.000 0.256 134 D C -0.385 175.903 176.300 -0.020 0.000 1.400 134 D CA 0.043 53.914 54.000 -0.214 0.000 0.800 134 D CB 0.055 40.813 40.800 -0.070 0.000 1.145 134 D HN 0.967 nan 8.370 nan 0.000 0.501 135 C N -2.553 116.834 119.300 0.145 0.000 3.332 135 C HA 0.712 5.171 4.460 -0.001 0.000 0.329 135 C C 1.539 176.657 174.990 0.213 0.000 1.434 135 C CA -0.367 58.747 59.018 0.161 0.000 1.314 135 C CB 1.184 28.992 27.740 0.115 0.000 1.664 135 C HN -0.077 nan 8.230 nan 0.000 0.457 136 V N 1.068 121.067 119.914 0.142 0.000 2.591 136 V HA -0.036 4.083 4.120 -0.001 0.000 0.249 136 V C 1.802 177.925 176.094 0.048 0.000 1.053 136 V CA 2.753 65.099 62.300 0.076 0.000 1.068 136 V CB -0.777 31.062 31.823 0.027 0.000 0.689 136 V HN 0.971 nan 8.190 nan 0.000 0.462 137 D N 0.033 120.473 120.400 0.066 0.000 2.178 137 D HA -0.225 4.415 4.640 -0.001 0.000 0.201 137 D C 2.007 178.324 176.300 0.029 0.000 0.980 137 D CA 1.376 55.402 54.000 0.043 0.000 0.842 137 D CB -0.108 40.721 40.800 0.048 0.000 0.948 137 D HN 0.566 nan 8.370 nan 0.000 0.472 138 E N 0.459 120.686 120.200 0.046 0.000 2.152 138 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 138 E C 1.799 178.374 176.600 -0.041 0.000 0.983 138 E CA 0.547 56.962 56.400 0.025 0.000 0.818 138 E CB -0.128 29.620 29.700 0.079 0.000 0.758 138 E HN 0.284 nan 8.360 nan 0.000 0.467 139 L N 0.531 121.705 121.223 -0.082 0.000 2.093 139 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 139 L C 2.271 179.077 176.870 -0.107 0.000 1.085 139 L CA 1.472 56.199 54.840 -0.187 0.000 0.755 139 L CB -0.491 41.414 42.059 -0.257 0.000 0.904 139 L HN 0.205 nan 8.230 nan 0.000 0.435 140 E N 0.671 120.837 120.200 -0.056 0.000 2.085 140 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 140 E C 2.067 178.653 176.600 -0.022 0.000 0.994 140 E CA 1.367 57.748 56.400 -0.032 0.000 0.801 140 E CB -0.130 29.564 29.700 -0.011 0.000 0.743 140 E HN 0.565 nan 8.360 nan 0.000 0.453 141 K N 0.753 121.143 120.400 -0.017 0.000 2.103 141 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 141 K C 2.260 178.858 176.600 -0.003 0.000 1.052 141 K CA 0.984 57.269 56.287 -0.003 0.000 0.945 141 K CB -0.171 32.333 32.500 0.007 0.000 0.722 141 K HN -0.055 nan 8.250 nan 0.000 0.443 142 V N 2.163 122.056 119.914 -0.036 0.000 2.287 142 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 142 V C 2.530 178.613 176.094 -0.019 0.000 1.053 142 V CA 2.178 64.454 62.300 -0.040 0.000 1.027 142 V CB -0.808 30.937 31.823 -0.130 0.000 0.646 142 V HN 0.420 nan 8.190 nan 0.000 0.447 143 A N -0.384 122.412 122.820 -0.040 0.000 1.978 143 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 143 A C 2.116 179.702 177.584 0.004 0.000 1.170 143 A CA 1.896 53.919 52.037 -0.022 0.000 0.636 143 A CB -0.388 18.592 19.000 -0.034 0.000 0.810 143 A HN 0.476 nan 8.150 nan 0.000 0.448 144 K N -0.819 119.587 120.400 0.010 0.000 2.365 144 K HA 0.096 4.415 4.320 -0.001 0.000 0.197 144 K C 1.266 177.886 176.600 0.034 0.000 1.042 144 K CA 1.524 57.822 56.287 0.019 0.000 0.987 144 K CB -0.158 32.352 32.500 0.017 0.000 0.779 144 K HN 0.471 nan 8.250 nan 0.000 0.484 145 T N -2.085 112.502 114.554 0.055 0.000 2.964 145 T HA 0.101 4.450 4.350 -0.001 0.000 0.250 145 T C -0.244 174.528 174.700 0.120 0.000 0.982 145 T CA -0.114 62.030 62.100 0.073 0.000 0.959 145 T CB 0.276 69.195 68.868 0.084 0.000 1.141 145 T HN 0.285 nan 8.240 nan 0.000 0.494 146 H N 1.328 120.402 119.070 0.006 0.000 2.696 146 H HA 0.209 4.764 4.556 -0.001 0.000 0.221 146 H C -2.282 173.041 175.328 -0.008 0.000 1.399 146 H CA -1.653 54.400 56.048 0.008 0.000 1.408 146 H CB 1.467 31.244 29.762 0.024 0.000 1.853 146 H HN -0.037 nan 8.280 nan 0.000 0.546 147 P HA -0.130 nan 4.420 nan 0.000 0.221 147 P C 0.974 178.299 177.300 0.041 0.000 1.150 147 P CA 0.799 63.933 63.100 0.057 0.000 0.800 147 P CB 0.406 32.133 31.700 0.045 0.000 0.787 148 K N -0.428 120.032 120.400 0.099 0.000 2.387 148 K HA 0.290 4.609 4.320 -0.001 0.000 0.198 148 K C 0.831 177.420 176.600 -0.019 0.000 1.022 148 K CA -0.510 55.811 56.287 0.056 0.000 1.128 148 K CB -0.253 32.301 32.500 0.091 0.000 0.853 148 K HN 0.039 nan 8.250 nan 0.000 0.523 149 A N 1.549 124.245 122.820 -0.206 0.000 2.531 149 A HA 0.049 4.368 4.320 -0.001 0.000 0.236 149 A C -0.208 177.263 177.584 -0.190 0.000 1.062 149 A CA 0.101 51.892 52.037 -0.411 0.000 0.760 149 A CB 0.038 18.587 19.000 -0.752 0.000 0.995 149 A HN 0.056 nan 8.150 nan 0.000 0.501 150 K N 2.213 122.540 120.400 -0.121 0.000 2.310 150 K HA 0.332 4.651 4.320 -0.001 0.000 0.290 150 K C -0.446 176.100 176.600 -0.090 0.000 1.077 150 K CA 0.479 56.727 56.287 -0.066 0.000 0.922 150 K CB 0.521 33.013 32.500 -0.014 0.000 1.057 150 K HN 0.566 nan 8.250 nan 0.000 0.479 151 M N 3.102 122.646 119.600 -0.093 0.000 2.227 151 M HA 0.321 4.800 4.480 -0.001 0.000 0.335 151 M C -0.798 175.561 176.300 0.098 0.000 1.053 151 M CA -0.963 54.306 55.300 -0.052 0.000 0.973 151 M CB 1.605 34.046 32.600 -0.265 0.000 1.623 151 M HN 0.134 nan 8.290 nan 0.000 0.434 152 V N 4.763 124.763 119.914 0.144 0.000 2.398 152 V HA 0.388 4.507 4.120 -0.001 0.000 0.286 152 V C -0.415 175.654 176.094 -0.042 0.000 1.026 152 V CA -0.901 61.430 62.300 0.051 0.000 0.868 152 V CB 1.861 33.654 31.823 -0.050 0.000 0.982 152 V HN 0.701 nan 8.190 nan 0.000 0.443 153 L N 6.327 127.432 121.223 -0.196 0.000 2.265 153 L HA 0.506 4.846 4.340 -0.001 0.000 0.288 153 L C 0.152 176.795 176.870 -0.379 0.000 1.058 153 L CA 0.041 54.470 54.840 -0.685 0.000 0.809 153 L CB 0.763 42.504 42.059 -0.530 0.000 1.179 153 L HN 0.693 nan 8.230 nan 0.000 0.429 154 R N 6.166 126.433 120.500 -0.388 0.000 2.297 154 R HA 0.618 4.958 4.340 -0.001 0.000 0.308 154 R C -0.618 175.608 176.300 -0.123 0.000 1.029 154 R CA -0.509 55.482 56.100 -0.182 0.000 0.929 154 R CB 0.601 30.804 30.300 -0.163 0.000 1.046 154 R HN 0.846 nan 8.270 nan 0.000 0.461 155 I N 0.818 121.377 120.570 -0.018 0.000 2.693 155 I HA 0.487 4.656 4.170 -0.001 0.000 0.303 155 I C -0.013 176.117 176.117 0.021 0.000 1.025 155 I CA -0.984 60.310 61.300 -0.010 0.000 1.086 155 I CB 2.158 40.161 38.000 0.005 0.000 1.268 155 I HN 0.667 nan 8.210 nan 0.000 0.440 156 S N 3.479 119.175 115.700 -0.006 0.000 2.600 156 S HA 0.562 5.031 4.470 -0.001 0.000 0.265 156 S C 0.070 174.646 174.600 -0.040 0.000 1.325 156 S CA -0.213 57.985 58.200 -0.003 0.000 1.002 156 S CB 1.298 64.490 63.200 -0.013 0.000 0.921 156 S HN 0.841 nan 8.310 nan 0.000 0.554 167 S N -0.728 115.000 115.700 0.047 0.000 2.547 167 S HA 0.568 5.037 4.470 -0.001 0.000 0.270 167 S C 0.267 174.857 174.600 -0.016 0.000 1.150 167 S CA 0.084 58.294 58.200 0.018 0.000 0.850 167 S CB 2.314 65.539 63.200 0.041 0.000 1.118 167 S HN 0.751 nan 8.310 nan 0.000 0.461 168 V N 1.838 121.726 119.914 -0.043 0.000 2.594 168 V HA -0.116 4.003 4.120 -0.001 0.000 0.253 168 V C 2.245 178.266 176.094 -0.122 0.000 1.069 168 V CA 2.376 64.635 62.300 -0.067 0.000 1.082 168 V CB -0.751 31.034 31.823 -0.063 0.000 0.680 168 V HN 0.975 nan 8.190 nan 0.000 0.469 169 K N -0.942 119.343 120.400 -0.192 0.000 2.001 169 K HA -0.004 4.315 4.320 -0.001 0.000 0.208 169 K C 0.102 176.394 176.600 -0.514 0.000 1.048 169 K CA 1.181 57.195 56.287 -0.455 0.000 0.932 169 K CB 0.004 32.101 32.500 -0.671 0.000 0.715 169 K HN 0.501 nan 8.250 nan 0.000 0.437 170 F N -0.779 119.157 119.950 -0.023 0.000 2.576 170 F HA 0.483 5.009 4.527 -0.001 0.000 0.313 170 F C -0.070 175.711 175.800 -0.032 0.000 1.078 170 F CA -0.476 57.505 58.000 -0.031 0.000 0.921 170 F CB 2.708 41.686 39.000 -0.038 0.000 1.232 170 F HN 0.211 nan 8.300 nan 0.000 0.459 171 G N 1.185 110.083 108.800 0.164 0.000 3.014 171 G HA2 0.402 4.361 3.960 -0.001 0.000 0.683 171 G HA3 0.402 4.361 3.960 -0.001 0.000 0.683 171 G C -1.498 173.408 174.900 0.010 0.000 1.271 171 G CA -0.747 44.387 45.100 0.058 0.000 0.843 171 G HN 1.008 nan 8.290 nan 0.000 0.612 172 A N 3.018 125.817 122.820 -0.034 0.000 2.363 172 A HA 0.727 5.046 4.320 -0.001 0.000 0.270 172 A C 0.724 178.288 177.584 -0.033 0.000 1.121 172 A CA -0.405 51.612 52.037 -0.034 0.000 0.800 172 A CB 0.527 19.488 19.000 -0.064 0.000 1.052 172 A HN 0.653 nan 8.150 nan 0.000 0.493 173 K N 1.682 122.065 120.400 -0.028 0.000 2.489 173 K HA 0.002 4.321 4.320 -0.001 0.000 0.278 173 K C 1.552 178.117 176.600 -0.058 0.000 1.000 173 K CA 0.431 56.691 56.287 -0.045 0.000 1.012 173 K CB 1.051 33.525 32.500 -0.044 0.000 0.903 173 K HN 0.782 nan 8.250 nan 0.000 0.485 174 V N 2.023 121.883 119.914 -0.090 0.000 2.568 174 V HA -0.244 3.875 4.120 -0.001 0.000 0.253 174 V C 1.196 177.201 176.094 -0.149 0.000 1.072 174 V CA 1.736 63.959 62.300 -0.129 0.000 1.084 174 V CB -0.238 31.469 31.823 -0.195 0.000 0.676 174 V HN 0.693 nan 8.190 nan 0.000 0.469 175 E N 0.796 120.920 120.200 -0.126 0.000 2.338 175 E HA -0.097 4.253 4.350 -0.001 0.000 0.197 175 E C 1.599 178.180 176.600 -0.031 0.000 1.007 175 E CA 1.314 57.657 56.400 -0.096 0.000 0.849 175 E CB -0.306 29.345 29.700 -0.082 0.000 0.774 175 E HN 0.733 nan 8.360 nan 0.000 0.506 176 D N -1.035 119.361 120.400 -0.006 0.000 2.350 176 D HA 0.013 4.652 4.640 -0.001 0.000 0.213 176 D C 1.115 177.483 176.300 0.113 0.000 1.031 176 D CA 0.182 54.222 54.000 0.066 0.000 0.861 176 D CB -0.183 40.658 40.800 0.067 0.000 0.926 176 D HN 0.209 nan 8.370 nan 0.000 0.520 177 C N 0.631 119.963 119.300 0.054 0.000 2.440 177 C HA -0.022 4.437 4.460 -0.001 0.000 0.278 177 C C 2.628 177.679 174.990 0.102 0.000 1.295 177 C CA 0.123 59.176 59.018 0.058 0.000 1.738 177 C CB -0.600 27.154 27.740 0.022 0.000 1.987 177 C HN 0.357 nan 8.230 nan 0.000 0.492 178 R N 0.392 120.967 120.500 0.124 0.000 2.094 178 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 178 R C 2.155 178.561 176.300 0.178 0.000 1.137 178 R CA 2.207 58.400 56.100 0.155 0.000 0.943 178 R CB -0.705 29.689 30.300 0.156 0.000 0.850 178 R HN 0.486 nan 8.270 nan 0.000 0.433 179 F N 1.188 121.173 119.950 0.058 0.000 2.126 179 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 179 F C 1.896 177.739 175.800 0.071 0.000 1.096 179 F CA 1.698 59.732 58.000 0.058 0.000 1.255 179 F CB -0.250 38.773 39.000 0.038 0.000 0.997 179 F HN 0.040 nan 8.300 nan 0.000 0.479 180 I N 0.028 120.612 120.570 0.025 0.000 2.179 180 I HA -0.339 3.830 4.170 -0.001 0.000 0.242 180 I C 2.351 178.437 176.117 -0.051 0.000 1.088 180 I CA 1.414 62.678 61.300 -0.059 0.000 1.357 180 I CB -0.584 37.470 38.000 0.090 0.000 1.051 180 I HN 0.176 nan 8.210 nan 0.000 0.409 181 L N 0.148 121.387 121.223 0.027 0.000 2.083 181 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 181 L C 2.466 179.429 176.870 0.156 0.000 1.083 181 L CA 1.368 56.256 54.840 0.081 0.000 0.752 181 L CB -0.664 41.477 42.059 0.137 0.000 0.899 181 L HN 0.257 nan 8.230 nan 0.000 0.433 182 E N -0.347 119.889 120.200 0.061 0.000 2.085 182 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 182 E C 2.308 178.876 176.600 -0.053 0.000 0.994 182 E CA 0.986 57.399 56.400 0.022 0.000 0.801 182 E CB -0.040 29.657 29.700 -0.004 0.000 0.743 182 E HN 0.462 nan 8.360 nan 0.000 0.453 183 Q N 0.118 119.792 119.800 -0.210 0.000 2.079 183 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 183 Q C 2.278 178.226 176.000 -0.088 0.000 0.974 183 Q CA 1.335 57.009 55.803 -0.216 0.000 0.840 183 Q CB -0.432 28.074 28.738 -0.387 0.000 0.898 183 Q HN 0.274 nan 8.270 nan 0.000 0.430 184 A N 1.523 124.320 122.820 -0.038 0.000 1.940 184 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 184 A C 2.158 179.831 177.584 0.148 0.000 1.176 184 A CA 2.127 54.165 52.037 0.001 0.000 0.631 184 A CB -0.393 18.571 19.000 -0.061 0.000 0.814 184 A HN 0.252 nan 8.150 nan 0.000 0.446 185 K N 0.554 121.109 120.400 0.257 0.000 2.002 185 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 185 K C 1.797 178.409 176.600 0.021 0.000 1.048 185 K CA 2.137 58.500 56.287 0.127 0.000 0.930 185 K CB -0.389 32.122 32.500 0.019 0.000 0.714 185 K HN 0.499 nan 8.250 nan 0.000 0.438 186 K N 0.168 120.568 120.400 0.000 0.000 2.160 186 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 186 K C 1.824 178.416 176.600 -0.014 0.000 1.047 186 K CA 1.556 57.834 56.287 -0.014 0.000 0.930 186 K CB -0.249 32.237 32.500 -0.024 0.000 0.720 186 K HN 0.193 nan 8.250 nan 0.000 0.450 187 L N 0.518 121.732 121.223 -0.016 0.000 2.591 187 L HA 0.045 4.384 4.340 -0.001 0.000 0.228 187 L C 0.094 176.954 176.870 -0.017 0.000 1.133 187 L CA -0.174 54.650 54.840 -0.027 0.000 0.880 187 L CB -0.436 41.590 42.059 -0.054 0.000 1.033 187 L HN 0.282 nan 8.230 nan 0.000 0.450 188 N N 0.449 119.152 118.700 0.005 0.000 2.754 188 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 188 N C -0.344 175.180 175.510 0.023 0.000 1.093 188 N CA 0.278 53.336 53.050 0.014 0.000 0.699 188 N CB -0.771 37.715 38.487 -0.002 0.000 1.016 188 N HN 0.057 nan 8.380 nan 0.000 0.552 189 I N 0.492 121.083 120.570 0.034 0.000 2.416 189 I HA 0.065 4.235 4.170 -0.001 0.000 0.288 189 I C 0.877 177.043 176.117 0.082 0.000 1.051 189 I CA -0.118 61.171 61.300 -0.019 0.000 1.375 189 I CB 0.800 38.698 38.000 -0.170 0.000 1.407 189 I HN 0.170 nan 8.210 nan 0.000 0.516 190 D N 6.830 127.246 120.400 0.026 0.000 2.541 190 D HA 0.052 4.692 4.640 -0.001 0.000 0.231 190 D C -0.145 176.152 176.300 -0.005 0.000 1.163 190 D CA -0.077 53.965 54.000 0.070 0.000 1.077 190 D CB -0.028 40.795 40.800 0.038 0.000 1.110 190 D HN 0.147 nan 8.370 nan 0.000 0.499 191 V N 3.214 123.086 119.914 -0.071 0.000 2.450 191 V HA 0.055 4.174 4.120 -0.001 0.000 0.281 191 V C 1.711 177.732 176.094 -0.121 0.000 1.019 191 V CA 0.748 62.898 62.300 -0.250 0.000 1.062 191 V CB 0.608 31.970 31.823 -0.768 0.000 0.979 191 V HN 0.619 nan 8.190 nan 0.000 0.477 192 T N 0.648 115.137 114.554 -0.107 0.000 3.040 192 T HA 0.577 4.927 4.350 -0.001 0.000 0.266 192 T C 0.538 175.095 174.700 -0.239 0.000 1.005 192 T CA 0.291 62.310 62.100 -0.134 0.000 0.906 192 T CB 0.581 69.352 68.868 -0.162 0.000 1.082 192 T HN 1.113 nan 8.240 nan 0.000 0.531 193 G N 0.169 108.858 108.800 -0.186 0.000 2.320 193 G HA2 0.493 4.452 3.960 -0.001 0.000 0.296 193 G HA3 0.493 4.452 3.960 -0.001 0.000 0.296 193 G C -2.269 172.627 174.900 -0.007 0.000 1.306 193 G CA -0.443 44.598 45.100 -0.099 0.000 0.836 193 G HN 0.306 nan 8.290 nan 0.000 0.517 194 V N 0.472 120.470 119.914 0.139 0.000 2.841 194 V HA 0.852 4.971 4.120 -0.001 0.000 0.310 194 V C 0.001 176.129 176.094 0.057 0.000 1.090 194 V CA -0.130 62.248 62.300 0.130 0.000 0.930 194 V CB 1.764 33.781 31.823 0.324 0.000 1.014 194 V HN 1.582 nan 8.190 nan 0.000 0.425 195 S N 3.510 119.210 115.700 -0.000 0.000 2.595 195 S HA 0.965 5.434 4.470 -0.001 0.000 0.281 195 S C -1.077 173.535 174.600 0.021 0.000 1.117 195 S CA -0.634 57.515 58.200 -0.086 0.000 0.873 195 S CB 2.398 65.514 63.200 -0.139 0.000 1.108 195 S HN 1.085 nan 8.310 nan 0.000 0.477 196 F N -1.206 118.732 119.950 -0.020 0.000 2.715 196 F HA 0.693 5.220 4.527 -0.001 0.000 0.318 196 F C -0.855 174.965 175.800 0.032 0.000 1.141 196 F CA -0.969 57.017 58.000 -0.023 0.000 0.950 196 F CB 1.266 40.228 39.000 -0.064 0.000 1.374 196 F HN 0.890 nan 8.300 nan 0.000 0.477 197 H N 0.828 119.987 119.070 0.147 0.000 3.108 197 H HA 0.404 4.959 4.556 -0.001 0.000 0.329 197 H C -0.627 174.712 175.328 0.019 0.000 0.978 197 H CA -0.461 55.604 56.048 0.028 0.000 1.413 197 H CB 2.551 32.308 29.762 -0.009 0.000 1.670 197 H HN 0.651 nan 8.280 nan 0.000 0.512 198 V N 3.987 123.668 119.914 -0.388 0.000 2.626 198 V HA 0.034 4.154 4.120 -0.001 0.000 0.252 198 V C 1.322 177.157 176.094 -0.432 0.000 1.067 198 V CA 1.613 63.633 62.300 -0.466 0.000 1.081 198 V CB -0.590 30.738 31.823 -0.825 0.000 0.686 198 V HN 1.070 nan 8.190 nan 0.000 0.468 199 G N -0.544 107.831 108.800 -0.708 0.000 2.629 199 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 199 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 199 G C -0.026 174.771 174.900 -0.172 0.000 1.232 199 G CA -0.233 44.686 45.100 -0.302 0.000 0.803 199 G HN 0.242 nan 8.290 nan 0.000 0.638 200 S N -0.040 115.655 115.700 -0.009 0.000 2.622 200 S HA 0.531 5.001 4.470 -0.001 0.000 0.236 200 S C 0.902 175.545 174.600 0.072 0.000 0.956 200 S CA 0.578 58.809 58.200 0.051 0.000 0.971 200 S CB 0.717 63.987 63.200 0.117 0.000 0.782 200 S HN 2.010 nan 8.310 nan 0.000 0.468 201 G N 0.848 109.677 108.800 0.047 0.000 3.919 201 G HA2 0.347 4.306 3.960 -0.001 0.000 0.284 201 G HA3 0.347 4.306 3.960 -0.001 0.000 0.284 201 G C -0.548 174.374 174.900 0.037 0.000 2.841 201 G CA -0.468 44.669 45.100 0.061 0.000 0.605 201 G HN 0.186 nan 8.290 nan 0.000 0.337 202 S N -0.016 115.707 115.700 0.039 0.000 2.617 202 S HA 0.518 4.987 4.470 -0.001 0.000 0.269 202 S C 1.665 176.293 174.600 0.046 0.000 1.292 202 S CA 0.193 58.412 58.200 0.031 0.000 1.010 202 S CB 1.489 64.716 63.200 0.045 0.000 0.944 202 S HN 0.700 nan 8.310 nan 0.000 0.536 203 T N -1.897 112.677 114.554 0.033 0.000 3.037 203 T HA 0.167 4.517 4.350 -0.001 0.000 0.252 203 T C 0.022 174.745 174.700 0.039 0.000 1.073 203 T CA 0.109 62.230 62.100 0.035 0.000 1.091 203 T CB 0.020 68.901 68.868 0.022 0.000 0.935 203 T HN 0.396 nan 8.240 nan 0.000 0.488 204 D N 0.705 121.127 120.400 0.038 0.000 2.278 204 D HA 0.650 5.289 4.640 -0.001 0.000 0.245 204 D C 0.426 176.774 176.300 0.080 0.000 1.052 204 D CA -0.512 53.515 54.000 0.044 0.000 0.834 204 D CB 1.972 42.787 40.800 0.025 0.000 1.194 204 D HN 0.149 nan 8.370 nan 0.000 0.481 205 A N 2.110 124.987 122.820 0.095 0.000 2.238 205 A HA -0.040 4.279 4.320 -0.001 0.000 0.208 205 A C 1.806 179.495 177.584 0.176 0.000 1.177 205 A CA 0.895 53.031 52.037 0.165 0.000 0.804 205 A CB -0.262 18.779 19.000 0.068 0.000 0.823 205 A HN 0.482 nan 8.150 nan 0.000 0.482 206 S N -0.748 115.007 115.700 0.093 0.000 2.453 206 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 206 S C 1.713 176.329 174.600 0.026 0.000 1.005 206 S CA 1.581 59.816 58.200 0.059 0.000 0.949 206 S CB -0.970 62.246 63.200 0.027 0.000 0.774 206 S HN 0.450 nan 8.310 nan 0.000 0.510 207 T N 1.754 116.305 114.554 -0.004 0.000 2.721 207 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 207 T C 1.162 175.754 174.700 -0.180 0.000 1.038 207 T CA 1.779 63.809 62.100 -0.117 0.000 1.145 207 T CB -0.670 68.085 68.868 -0.189 0.000 0.858 207 T HN 0.507 nan 8.240 nan 0.000 0.459 208 F N 1.460 121.356 119.950 -0.091 0.000 2.186 208 F HA 0.107 4.634 4.527 -0.001 0.000 0.299 208 F C 2.672 178.412 175.800 -0.099 0.000 1.090 208 F CA 0.639 58.589 58.000 -0.083 0.000 1.307 208 F CB -0.646 38.377 39.000 0.037 0.000 1.019 208 F HN 0.131 nan 8.300 nan 0.000 0.489 209 A N -0.308 122.591 122.820 0.131 0.000 1.902 209 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 209 A C 2.164 179.734 177.584 -0.022 0.000 1.181 209 A CA 1.886 53.968 52.037 0.075 0.000 0.623 209 A CB -0.962 18.085 19.000 0.077 0.000 0.818 209 A HN 0.468 nan 8.150 nan 0.000 0.443 210 Q N -0.550 119.203 119.800 -0.078 0.000 2.084 210 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 210 Q C 2.130 177.989 176.000 -0.236 0.000 0.978 210 Q CA 1.650 57.374 55.803 -0.131 0.000 0.844 210 Q CB -0.347 28.316 28.738 -0.125 0.000 0.898 210 Q HN 0.588 nan 8.270 nan 0.000 0.426 211 A N 0.709 123.284 122.820 -0.408 0.000 1.898 211 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 211 A C 1.992 179.208 177.584 -0.613 0.000 1.181 211 A CA 1.221 52.800 52.037 -0.764 0.000 0.620 211 A CB -0.597 17.483 19.000 -1.533 0.000 0.819 211 A HN 0.480 nan 8.150 nan 0.000 0.442 212 I N -0.458 119.905 120.570 -0.346 0.000 2.226 212 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 212 I C 2.866 178.951 176.117 -0.052 0.000 1.100 212 I CA 1.582 62.878 61.300 -0.007 0.000 1.374 212 I CB -0.230 37.868 38.000 0.164 0.000 1.057 212 I HN 0.442 nan 8.210 nan 0.000 0.413 213 S N 0.557 116.094 115.700 -0.272 0.000 2.368 213 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 213 S C 1.777 176.282 174.600 -0.159 0.000 1.029 213 S CA 1.664 59.561 58.200 -0.504 0.000 0.988 213 S CB -0.300 62.668 63.200 -0.387 0.000 0.838 213 S HN 0.351 nan 8.310 nan 0.000 0.462 214 D N 1.008 121.355 120.400 -0.089 0.000 2.149 214 D HA -0.041 4.598 4.640 -0.001 0.000 0.198 214 D C 2.190 178.553 176.300 0.105 0.000 0.990 214 D CA 1.220 55.216 54.000 -0.007 0.000 0.839 214 D CB -0.563 40.180 40.800 -0.095 0.000 0.948 214 D HN 0.403 nan 8.370 nan 0.000 0.460 215 S N 0.061 115.837 115.700 0.128 0.000 2.402 215 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 215 S C 1.869 176.737 174.600 0.446 0.000 1.021 215 S CA 0.925 59.307 58.200 0.303 0.000 0.974 215 S CB 0.128 63.520 63.200 0.320 0.000 0.800 215 S HN 0.188 nan 8.310 nan 0.000 0.484 216 R N 0.900 121.591 120.500 0.319 0.000 2.073 216 R HA 0.047 4.386 4.340 -0.001 0.000 0.229 216 R C 1.851 178.240 176.300 0.148 0.000 1.120 216 R CA 1.306 57.437 56.100 0.051 0.000 0.967 216 R CB -0.843 29.295 30.300 -0.270 0.000 0.862 216 R HN 0.384 nan 8.270 nan 0.000 0.436 217 F N -0.055 119.921 119.950 0.044 0.000 2.091 217 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 217 F C 1.880 177.750 175.800 0.116 0.000 1.103 217 F CA 1.750 59.787 58.000 0.062 0.000 1.228 217 F CB -0.037 38.981 39.000 0.030 0.000 0.984 217 F HN -0.099 nan 8.300 nan 0.000 0.477 218 V N -0.929 119.257 119.914 0.453 0.000 2.719 218 V HA -0.246 3.873 4.120 -0.001 0.000 0.252 218 V C 1.918 178.203 176.094 0.317 0.000 1.065 218 V CA 1.279 63.781 62.300 0.337 0.000 1.086 218 V CB -0.691 31.264 31.823 0.220 0.000 0.700 218 V HN 0.277 nan 8.190 nan 0.000 0.467 219 F N 1.289 121.353 119.950 0.190 0.000 2.102 219 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 219 F C 2.221 178.091 175.800 0.117 0.000 1.105 219 F CA 1.973 60.074 58.000 0.170 0.000 1.239 219 F CB -0.242 38.883 39.000 0.208 0.000 0.991 219 F HN 0.240 nan 8.300 nan 0.000 0.474 220 D N -0.557 120.001 120.400 0.263 0.000 2.178 220 D HA -0.158 4.482 4.640 -0.001 0.000 0.202 220 D C 2.313 178.677 176.300 0.107 0.000 0.974 220 D CA 1.199 55.271 54.000 0.120 0.000 0.841 220 D CB -0.332 40.466 40.800 -0.004 0.000 0.953 220 D HN 0.293 nan 8.370 nan 0.000 0.478 221 M N 0.195 119.890 119.600 0.158 0.000 2.132 221 M HA -0.023 4.456 4.480 -0.001 0.000 0.263 221 M C 2.287 178.693 176.300 0.176 0.000 1.065 221 M CA 1.646 57.048 55.300 0.171 0.000 1.122 221 M CB -0.351 32.384 32.600 0.225 0.000 1.365 221 M HN 0.021 nan 8.290 nan 0.000 0.411 222 G N -0.411 108.487 108.800 0.163 0.000 2.433 222 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 222 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 222 G C 1.479 176.518 174.900 0.232 0.000 1.186 222 G CA 1.542 46.775 45.100 0.221 0.000 0.779 222 G HN 0.372 nan 8.290 nan 0.000 0.543 223 T N 0.478 115.098 114.554 0.110 0.000 2.720 223 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 223 T C 2.124 176.863 174.700 0.065 0.000 1.037 223 T CA 1.561 63.711 62.100 0.082 0.000 1.144 223 T CB -0.208 68.703 68.868 0.072 0.000 0.864 223 T HN 0.587 nan 8.240 nan 0.000 0.444 224 E N 0.890 121.132 120.200 0.070 0.000 2.110 224 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 224 E C 1.775 178.388 176.600 0.022 0.000 0.988 224 E CA 0.842 57.268 56.400 0.043 0.000 0.804 224 E CB -0.222 29.508 29.700 0.050 0.000 0.745 224 E HN 0.469 nan 8.360 nan 0.000 0.458 225 L N -0.298 120.949 121.223 0.040 0.000 2.610 225 L HA 0.127 4.466 4.340 -0.001 0.000 0.232 225 L C 1.460 178.182 176.870 -0.246 0.000 1.149 225 L CA 0.556 55.366 54.840 -0.050 0.000 0.872 225 L CB 0.068 42.172 42.059 0.076 0.000 0.992 225 L HN 0.475 nan 8.230 nan 0.000 0.447 226 G N -0.748 107.950 108.800 -0.169 0.000 2.176 226 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 226 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 226 G C 0.149 174.895 174.900 -0.256 0.000 0.986 226 G CA -0.566 44.398 45.100 -0.227 0.000 0.643 226 G HN 0.189 nan 8.290 nan 0.000 0.522 227 F N 0.762 120.703 119.950 -0.015 0.000 2.389 227 F HA 0.492 5.019 4.527 -0.001 0.000 0.337 227 F C 0.899 176.688 175.800 -0.018 0.000 1.112 227 F CA -0.585 57.403 58.000 -0.021 0.000 1.192 227 F CB 0.865 39.844 39.000 -0.035 0.000 1.185 227 F HN 0.043 nan 8.300 nan 0.000 0.552 228 N N 3.580 122.405 118.700 0.208 0.000 2.555 228 N HA 0.106 4.845 4.740 -0.001 0.000 0.244 228 N C -1.092 174.518 175.510 0.167 0.000 1.114 228 N CA -0.294 52.849 53.050 0.156 0.000 0.963 228 N CB 0.100 38.673 38.487 0.144 0.000 1.276 228 N HN 0.323 nan 8.380 nan 0.000 0.510 229 M N 3.827 123.441 119.600 0.023 0.000 2.105 229 M HA 0.129 4.608 4.480 -0.001 0.000 0.350 229 M C 0.616 176.903 176.300 -0.022 0.000 1.308 229 M CA 0.031 55.177 55.300 -0.257 0.000 1.108 229 M CB 0.178 32.287 32.600 -0.818 0.000 1.622 229 M HN 0.629 nan 8.290 nan 0.000 0.468 230 H N 2.233 121.327 119.070 0.039 0.000 3.726 230 H HA 0.422 4.977 4.556 -0.001 0.000 0.262 230 H C -0.646 174.856 175.328 0.289 0.000 1.181 230 H CA -0.119 56.079 56.048 0.249 0.000 1.143 230 H CB 0.404 30.259 29.762 0.155 0.000 1.627 230 H HN 0.516 nan 8.280 nan 0.000 0.750 231 I N 2.345 122.913 120.570 -0.004 0.000 2.404 231 I HA 0.259 4.428 4.170 -0.001 0.000 0.293 231 I C -1.009 175.220 176.117 0.186 0.000 0.992 231 I CA -1.235 60.083 61.300 0.030 0.000 1.149 231 I CB 2.706 40.613 38.000 -0.156 0.000 1.315 231 I HN 0.007 nan 8.210 nan 0.000 0.446 232 L N 6.530 127.786 121.223 0.054 0.000 2.325 232 L HA 0.539 4.879 4.340 -0.001 0.000 0.281 232 L C -0.978 175.806 176.870 -0.143 0.000 1.004 232 L CA 0.007 54.787 54.840 -0.100 0.000 0.823 232 L CB 1.383 43.126 42.059 -0.525 0.000 1.236 232 L HN 0.435 nan 8.230 nan 0.000 0.415 233 D N 5.063 125.363 120.400 -0.168 0.000 2.414 233 D HA 0.246 4.886 4.640 -0.001 0.000 0.232 233 D C 0.593 176.638 176.300 -0.425 0.000 1.070 233 D CA -0.325 53.547 54.000 -0.214 0.000 0.839 233 D CB 1.048 41.733 40.800 -0.191 0.000 1.079 233 D HN 0.656 nan 8.370 nan 0.000 0.521 234 I N 1.195 121.536 120.570 -0.382 0.000 3.891 234 I HA 0.448 4.618 4.170 -0.001 0.000 0.331 234 I C 0.998 176.913 176.117 -0.337 0.000 1.406 234 I CA -0.308 60.564 61.300 -0.713 0.000 1.139 234 I CB -0.233 37.732 38.000 -0.058 0.000 1.056 234 I HN 0.433 nan 8.210 nan 0.000 0.399 235 G N 1.359 110.070 108.800 -0.149 0.000 2.575 235 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.267 235 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.267 235 G C 0.064 175.169 174.900 0.342 0.000 1.264 235 G CA -0.210 44.943 45.100 0.088 0.000 0.935 235 G HN 0.846 nan 8.290 nan 0.000 0.568 236 G N -3.312 105.720 108.800 0.385 0.000 3.217 236 G HA2 0.739 4.699 3.960 -0.001 0.000 0.213 236 G HA3 0.739 4.699 3.960 -0.001 0.000 0.213 236 G C 1.272 176.085 174.900 -0.145 0.000 1.294 236 G CA 1.076 46.385 45.100 0.348 0.000 0.987 236 G HN 2.581 nan 8.290 nan 0.000 0.584 237 G N -1.890 106.922 108.800 0.020 0.000 2.176 237 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.232 237 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.232 237 G C 0.261 175.117 174.900 -0.072 0.000 0.986 237 G CA 0.144 45.179 45.100 -0.107 0.000 0.643 237 G HN 0.651 nan 8.290 nan 0.000 0.522 238 F N 2.819 122.982 119.950 0.355 0.000 2.518 238 F HA 0.416 4.942 4.527 -0.001 0.000 0.359 238 F C -0.842 175.170 175.800 0.354 0.000 1.118 238 F CA -1.602 56.626 58.000 0.381 0.000 1.287 238 F CB 0.189 39.444 39.000 0.425 0.000 1.132 238 F HN -0.082 nan 8.300 nan 0.000 0.587 239 P HA 0.097 nan 4.420 nan 0.000 0.271 239 P C 0.281 177.741 177.300 0.267 0.000 1.218 239 P CA -0.097 63.188 63.100 0.309 0.000 0.780 239 P CB 0.955 32.812 31.700 0.262 0.000 0.901 240 G N 0.439 109.328 108.800 0.149 0.000 3.228 240 G HA2 0.108 4.067 3.960 -0.001 0.000 0.245 240 G HA3 0.108 4.067 3.960 -0.001 0.000 0.245 240 G C 0.003 174.893 174.900 -0.017 0.000 1.051 240 G CA -0.048 45.050 45.100 -0.005 0.000 0.809 240 G HN 0.613 nan 8.290 nan 0.000 0.531 241 T N -1.932 112.652 114.554 0.051 0.000 2.821 241 T HA 0.387 4.737 4.350 -0.001 0.000 0.307 241 T C 1.114 175.850 174.700 0.060 0.000 1.034 241 T CA -0.727 61.401 62.100 0.047 0.000 0.953 241 T CB 1.795 70.708 68.868 0.074 0.000 0.968 241 T HN 0.122 nan 8.240 nan 0.000 0.462 242 R N 1.778 122.303 120.500 0.041 0.000 2.294 242 R HA -0.117 4.222 4.340 -0.001 0.000 0.250 242 R C 0.298 176.647 176.300 0.083 0.000 1.181 242 R CA 1.561 57.702 56.100 0.067 0.000 1.016 242 R CB -0.274 30.056 30.300 0.049 0.000 0.869 242 R HN 0.762 nan 8.270 nan 0.000 0.476 243 D N -0.604 119.841 120.400 0.075 0.000 3.008 243 D HA 0.276 4.915 4.640 -0.001 0.000 0.312 243 D C -0.460 175.888 176.300 0.080 0.000 1.361 243 D CA -0.191 53.852 54.000 0.073 0.000 0.858 243 D CB 0.496 41.334 40.800 0.063 0.000 1.098 243 D HN 0.073 nan 8.370 nan 0.000 0.482 244 A N 1.400 124.276 122.820 0.093 0.000 2.311 244 A HA 0.621 4.940 4.320 -0.001 0.000 0.334 244 A C -1.573 176.068 177.584 0.094 0.000 1.139 244 A CA -1.266 50.829 52.037 0.098 0.000 0.830 244 A CB 1.502 20.572 19.000 0.116 0.000 1.234 244 A HN -0.083 nan 8.150 nan 0.000 0.483 245 P HA -0.020 nan 4.420 nan 0.000 0.216 245 P C 0.279 177.622 177.300 0.072 0.000 1.153 245 P CA 0.655 63.798 63.100 0.070 0.000 0.844 245 P CB -0.021 31.715 31.700 0.060 0.000 0.787 246 L N 0.186 121.460 121.223 0.084 0.000 2.255 246 L HA 0.337 4.676 4.340 -0.001 0.000 0.289 246 L C -0.081 176.860 176.870 0.118 0.000 1.046 246 L CA -0.911 53.981 54.840 0.087 0.000 0.816 246 L CB 0.021 42.131 42.059 0.086 0.000 1.197 246 L HN -0.311 nan 8.230 nan 0.000 0.427 247 K N 3.501 123.964 120.400 0.105 0.000 2.295 247 K HA 0.105 4.424 4.320 -0.001 0.000 0.270 247 K C 0.712 177.421 176.600 0.183 0.000 1.011 247 K CA 0.018 56.391 56.287 0.143 0.000 0.953 247 K CB 0.410 32.969 32.500 0.098 0.000 0.956 247 K HN 0.518 nan 8.250 nan 0.000 0.477 248 F N 2.160 122.176 119.950 0.111 0.000 2.063 248 F HA -0.297 4.230 4.527 -0.001 0.000 0.298 248 F C 1.447 177.247 175.800 -0.001 0.000 1.109 248 F CA 2.017 60.081 58.000 0.106 0.000 1.212 248 F CB -0.039 39.079 39.000 0.197 0.000 0.973 248 F HN 0.677 nan 8.300 nan 0.000 0.480 249 E N 0.283 120.410 120.200 -0.122 0.000 2.118 249 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 249 E C 2.090 178.557 176.600 -0.221 0.000 0.992 249 E CA 1.840 58.098 56.400 -0.238 0.000 0.804 249 E CB -0.430 29.231 29.700 -0.065 0.000 0.741 249 E HN 0.714 nan 8.360 nan 0.000 0.458 250 E N 0.498 120.626 120.200 -0.119 0.000 2.072 250 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 250 E C 2.141 178.653 176.600 -0.148 0.000 0.985 250 E CA 1.029 57.367 56.400 -0.103 0.000 0.801 250 E CB -0.393 29.284 29.700 -0.039 0.000 0.750 250 E HN 0.239 nan 8.360 nan 0.000 0.452 251 I N 2.120 122.592 120.570 -0.164 0.000 2.127 251 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 251 I C 2.773 178.668 176.117 -0.370 0.000 1.075 251 I CA 1.252 62.415 61.300 -0.228 0.000 1.334 251 I CB -0.467 37.434 38.000 -0.165 0.000 1.040 251 I HN 0.149 nan 8.210 nan 0.000 0.405 252 A N 0.977 123.482 122.820 -0.525 0.000 1.892 252 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 252 A C 2.447 179.811 177.584 -0.366 0.000 1.188 252 A CA 2.262 53.942 52.037 -0.594 0.000 0.631 252 A CB -1.635 16.872 19.000 -0.822 0.000 0.822 252 A HN 0.500 nan 8.150 nan 0.000 0.447 253 G N -0.794 107.837 108.800 -0.281 0.000 2.446 253 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 253 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 253 G C 1.523 176.343 174.900 -0.133 0.000 1.168 253 G CA 1.297 46.289 45.100 -0.180 0.000 0.771 253 G HN 0.359 nan 8.290 nan 0.000 0.551 254 V N 0.903 120.742 119.914 -0.125 0.000 2.343 254 V HA -0.131 3.989 4.120 -0.001 0.000 0.247 254 V C 2.773 178.836 176.094 -0.051 0.000 1.051 254 V CA 1.530 63.791 62.300 -0.065 0.000 1.036 254 V CB -0.340 31.458 31.823 -0.042 0.000 0.654 254 V HN 0.381 nan 8.190 nan 0.000 0.451 255 I N 0.368 120.863 120.570 -0.125 0.000 2.202 255 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 255 I C 2.217 178.302 176.117 -0.053 0.000 1.091 255 I CA 2.010 63.262 61.300 -0.080 0.000 1.368 255 I CB -0.515 37.367 38.000 -0.197 0.000 1.058 255 I HN 0.382 nan 8.210 nan 0.000 0.410 256 N N 0.635 119.269 118.700 -0.109 0.000 2.223 256 N HA -0.178 4.561 4.740 -0.001 0.000 0.185 256 N C 1.550 177.039 175.510 -0.035 0.000 1.016 256 N CA 0.947 53.947 53.050 -0.083 0.000 0.863 256 N CB -0.095 38.320 38.487 -0.119 0.000 0.983 256 N HN 0.314 nan 8.380 nan 0.000 0.429 257 N N 0.749 119.430 118.700 -0.032 0.000 2.188 257 N HA -0.045 4.694 4.740 -0.001 0.000 0.184 257 N C 1.533 177.054 175.510 0.018 0.000 1.018 257 N CA 0.873 53.914 53.050 -0.015 0.000 0.858 257 N CB -0.230 38.244 38.487 -0.021 0.000 0.989 257 N HN 0.235 nan 8.380 nan 0.000 0.426 258 A N 0.358 123.220 122.820 0.070 0.000 1.970 258 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 258 A C 2.028 179.754 177.584 0.237 0.000 1.170 258 A CA 0.603 52.748 52.037 0.180 0.000 0.645 258 A CB -0.269 18.863 19.000 0.219 0.000 0.816 258 A HN 0.075 nan 8.150 nan 0.000 0.447 259 L N -0.165 121.157 121.223 0.165 0.000 2.093 259 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 259 L C 2.277 179.232 176.870 0.142 0.000 1.085 259 L CA 1.833 56.789 54.840 0.193 0.000 0.755 259 L CB -1.077 41.036 42.059 0.091 0.000 0.904 259 L HN 0.297 nan 8.230 nan 0.000 0.435 260 E N -0.573 119.660 120.200 0.055 0.000 2.107 260 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 260 E C 2.195 178.777 176.600 -0.030 0.000 0.982 260 E CA 0.842 57.250 56.400 0.012 0.000 0.809 260 E CB -0.096 29.598 29.700 -0.011 0.000 0.756 260 E HN 0.366 nan 8.360 nan 0.000 0.459 261 K N -0.569 119.782 120.400 -0.081 0.000 2.001 261 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 261 K C 1.381 177.800 176.600 -0.302 0.000 1.048 261 K CA 1.544 57.682 56.287 -0.250 0.000 0.932 261 K CB -0.105 32.150 32.500 -0.409 0.000 0.715 261 K HN 0.242 nan 8.250 nan 0.000 0.437 262 H N -2.518 116.554 119.070 0.002 0.000 2.639 262 H HA 0.186 4.742 4.556 -0.001 0.000 0.267 262 H C -0.241 174.834 175.328 -0.421 0.000 0.958 262 H CA 0.273 56.236 56.048 -0.141 0.000 1.221 262 H CB 0.615 30.360 29.762 -0.028 0.000 1.446 262 H HN 0.030 nan 8.280 nan 0.000 0.512 263 F N 1.738 121.707 119.950 0.032 0.000 2.577 263 F HA 0.274 4.800 4.527 -0.000 0.000 0.342 263 F C -2.393 173.398 175.800 -0.014 0.000 1.479 263 F CA -2.480 55.502 58.000 -0.030 0.000 1.110 263 F CB 0.762 39.723 39.000 -0.064 0.000 1.306 263 F HN -0.065 nan 8.300 nan 0.000 0.554 264 P HA 0.070 nan 4.420 nan 0.000 0.268 264 P C -2.470 174.874 177.300 0.072 0.000 1.208 264 P CA -0.840 62.290 63.100 0.049 0.000 0.777 264 P CB 0.016 31.721 31.700 0.008 0.000 0.875 265 P HA 0.221 nan 4.420 nan 0.000 0.271 265 P C -0.528 176.813 177.300 0.067 0.000 1.218 265 P CA 0.645 63.785 63.100 0.068 0.000 0.780 265 P CB 0.577 32.306 31.700 0.048 0.000 0.901 266 D N 1.372 121.820 120.400 0.080 0.000 2.745 266 D HA 0.047 4.686 4.640 -0.001 0.000 0.221 266 D C 0.638 176.989 176.300 0.086 0.000 1.237 266 D CA -0.464 53.584 54.000 0.079 0.000 0.781 266 D CB 1.376 42.234 40.800 0.098 0.000 1.575 266 D HN 0.060 nan 8.370 nan 0.000 0.482 267 L N 2.154 123.419 121.223 0.070 0.000 2.275 267 L HA -0.072 4.267 4.340 -0.001 0.000 0.215 267 L C 2.152 179.069 176.870 0.079 0.000 1.119 267 L CA 0.662 55.543 54.840 0.068 0.000 0.790 267 L CB -0.132 41.956 42.059 0.050 0.000 0.919 267 L HN 0.238 nan 8.230 nan 0.000 0.443 268 K N 0.264 120.715 120.400 0.086 0.000 2.439 268 K HA 0.018 4.338 4.320 -0.001 0.000 0.197 268 K C 0.449 177.159 176.600 0.182 0.000 1.041 268 K CA 0.457 56.801 56.287 0.094 0.000 0.970 268 K CB -0.259 32.296 32.500 0.091 0.000 0.773 268 K HN 0.147 nan 8.250 nan 0.000 0.479 269 L N 0.938 122.281 121.223 0.199 0.000 2.296 269 L HA 0.272 4.611 4.340 -0.001 0.000 0.286 269 L C -0.848 176.148 176.870 0.210 0.000 1.023 269 L CA 0.014 55.010 54.840 0.260 0.000 0.812 269 L CB 1.988 44.201 42.059 0.258 0.000 1.223 269 L HN -0.173 nan 8.230 nan 0.000 0.421 270 T N 6.255 120.943 114.554 0.222 0.000 2.797 270 T HA 0.580 4.929 4.350 -0.001 0.000 0.279 270 T C -0.222 174.540 174.700 0.103 0.000 0.991 270 T CA -0.317 61.879 62.100 0.161 0.000 0.979 270 T CB 0.906 69.880 68.868 0.176 0.000 0.943 270 T HN 0.359 nan 8.240 nan 0.000 0.444 271 I N 3.451 124.068 120.570 0.078 0.000 2.359 271 I HA 0.595 4.764 4.170 -0.001 0.000 0.294 271 I C -0.122 176.047 176.117 0.086 0.000 0.987 271 I CA -0.777 60.540 61.300 0.028 0.000 1.225 271 I CB 1.322 39.324 38.000 0.002 0.000 1.366 271 I HN 0.301 nan 8.210 nan 0.000 0.466 272 V N 4.304 124.258 119.914 0.066 0.000 3.078 272 V HA 0.903 5.022 4.120 -0.001 0.000 0.311 272 V C -0.198 175.981 176.094 0.142 0.000 1.138 272 V CA -0.466 61.915 62.300 0.134 0.000 1.007 272 V CB 2.451 34.253 31.823 -0.034 0.000 1.045 272 V HN 0.983 nan 8.190 nan 0.000 0.432 273 A N 2.010 124.984 122.820 0.257 0.000 2.530 273 A HA 0.903 5.223 4.320 -0.001 0.000 0.288 273 A C -0.877 176.863 177.584 0.259 0.000 1.172 273 A CA -0.557 51.656 52.037 0.294 0.000 0.733 273 A CB 1.731 21.059 19.000 0.547 0.000 1.320 273 A HN 0.787 nan 8.150 nan 0.000 0.419 274 E N 1.222 121.593 120.200 0.286 0.000 3.786 274 E HA 0.238 4.588 4.350 -0.001 0.000 0.215 274 E C -2.670 174.096 176.600 0.276 0.000 1.188 274 E CA -1.547 54.983 56.400 0.217 0.000 1.248 274 E CB 0.988 30.759 29.700 0.118 0.000 1.260 274 E HN 0.457 nan 8.360 nan 0.000 0.426 275 P HA 0.081 nan 4.420 nan 0.000 0.275 275 P C 0.127 177.631 177.300 0.341 0.000 1.227 275 P CA 0.159 63.515 63.100 0.426 0.000 0.781 275 P CB 2.220 34.064 31.700 0.240 0.000 0.906 276 G N 3.889 112.889 108.800 0.333 0.000 2.535 276 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.200 276 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.200 276 G C 1.277 176.355 174.900 0.298 0.000 1.388 276 G CA -0.207 44.999 45.100 0.176 0.000 0.720 276 G HN 0.505 nan 8.290 nan 0.000 0.598 277 R N -0.504 120.173 120.500 0.296 0.000 2.189 277 R HA 0.018 4.357 4.340 -0.001 0.000 0.223 277 R C 2.116 178.549 176.300 0.221 0.000 1.092 277 R CA 1.255 57.493 56.100 0.230 0.000 0.989 277 R CB -0.912 29.557 30.300 0.282 0.000 0.876 277 R HN 0.395 nan 8.270 nan 0.000 0.457 278 Y N 1.385 121.789 120.300 0.173 0.000 2.069 278 Y HA -0.353 4.196 4.550 -0.001 0.000 0.278 278 Y C 1.522 177.362 175.900 -0.100 0.000 1.175 278 Y CA 1.947 60.049 58.100 0.004 0.000 1.134 278 Y CB -0.446 37.971 38.460 -0.071 0.000 0.965 278 Y HN 0.021 nan 8.280 nan 0.000 0.498 279 Y N -1.411 118.928 120.300 0.066 0.000 2.475 279 Y HA -0.025 4.524 4.550 -0.001 0.000 0.289 279 Y C 2.137 177.986 175.900 -0.085 0.000 1.121 279 Y CA 1.035 59.090 58.100 -0.074 0.000 1.257 279 Y CB 0.344 38.795 38.460 -0.015 0.000 1.026 279 Y HN 0.172 nan 8.280 nan 0.000 0.555 280 V N -5.204 114.786 119.914 0.128 0.000 3.548 280 V HA 0.442 4.562 4.120 -0.001 0.000 0.279 280 V C 1.762 177.882 176.094 0.044 0.000 1.446 280 V CA 0.488 62.839 62.300 0.085 0.000 1.023 280 V CB -0.233 31.614 31.823 0.039 0.000 0.820 280 V HN 0.084 nan 8.190 nan 0.000 0.438 281 A N 1.382 124.219 122.820 0.027 0.000 1.883 281 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 281 A C 2.317 179.945 177.584 0.073 0.000 1.186 281 A CA 2.644 54.703 52.037 0.037 0.000 0.624 281 A CB -0.827 18.209 19.000 0.061 0.000 0.822 281 A HN 0.565 nan 8.150 nan 0.000 0.444 282 S N -0.776 114.959 115.700 0.059 0.000 2.496 282 S HA 0.238 4.708 4.470 -0.001 0.000 0.224 282 S C 2.078 176.748 174.600 0.118 0.000 0.996 282 S CA 0.591 58.835 58.200 0.074 0.000 0.927 282 S CB -0.139 63.075 63.200 0.023 0.000 0.774 282 S HN 0.755 nan 8.310 nan 0.000 0.524 283 A N 0.687 123.603 122.820 0.160 0.000 2.019 283 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 283 A C 0.317 178.042 177.584 0.236 0.000 1.164 283 A CA 0.991 53.143 52.037 0.191 0.000 0.644 283 A CB -0.270 18.877 19.000 0.245 0.000 0.805 283 A HN 0.371 nan 8.150 nan 0.000 0.449 284 F N -0.448 119.524 119.950 0.037 0.000 2.443 284 F HA 0.498 5.024 4.527 -0.001 0.000 0.335 284 F C 0.170 176.065 175.800 0.159 0.000 1.104 284 F CA -0.594 57.458 58.000 0.086 0.000 1.013 284 F CB 1.925 40.918 39.000 -0.013 0.000 1.136 284 F HN -0.271 nan 8.300 nan 0.000 0.470 285 T N 4.850 119.594 114.554 0.316 0.000 2.809 285 T HA 0.495 4.844 4.350 -0.001 0.000 0.284 285 T C -0.972 173.827 174.700 0.164 0.000 0.992 285 T CA -0.462 61.762 62.100 0.206 0.000 0.957 285 T CB 1.248 70.164 68.868 0.080 0.000 0.942 285 T HN 0.410 nan 8.240 nan 0.000 0.439 286 L N 3.434 124.712 121.223 0.091 0.000 2.325 286 L HA 0.850 5.190 4.340 -0.001 0.000 0.279 286 L C -0.408 176.367 176.870 -0.159 0.000 1.054 286 L CA -0.293 54.398 54.840 -0.248 0.000 0.804 286 L CB 0.766 42.560 42.059 -0.442 0.000 1.200 286 L HN 0.723 nan 8.230 nan 0.000 0.436 287 A N 4.729 127.319 122.820 -0.383 0.000 2.343 287 A HA 0.797 5.116 4.320 -0.001 0.000 0.316 287 A C -1.315 176.280 177.584 0.019 0.000 1.104 287 A CA -0.519 51.368 52.037 -0.249 0.000 0.768 287 A CB 1.521 20.069 19.000 -0.754 0.000 1.213 287 A HN 0.594 nan 8.150 nan 0.000 0.456 288 V N 1.897 121.983 119.914 0.287 0.000 2.962 288 V HA 0.428 4.547 4.120 -0.001 0.000 0.313 288 V C -0.533 175.639 176.094 0.131 0.000 1.099 288 V CA -0.815 61.633 62.300 0.248 0.000 0.971 288 V CB 2.526 34.503 31.823 0.256 0.000 1.028 288 V HN 1.008 nan 8.190 nan 0.000 0.430 289 N N 1.060 119.649 118.700 -0.185 0.000 2.473 289 N HA 0.438 5.177 4.740 -0.001 0.000 0.291 289 N C -0.742 174.607 175.510 -0.268 0.000 1.083 289 N CA -0.272 52.427 53.050 -0.585 0.000 0.951 289 N CB 1.886 39.874 38.487 -0.832 0.000 1.164 289 N HN 0.550 nan 8.380 nan 0.000 0.480 290 V N 6.080 125.837 119.914 -0.262 0.000 2.415 290 V HA 0.210 4.329 4.120 -0.001 0.000 0.267 290 V C 1.099 177.142 176.094 -0.084 0.000 1.042 290 V CA -0.049 62.186 62.300 -0.108 0.000 1.000 290 V CB -0.488 31.286 31.823 -0.081 0.000 1.015 290 V HN 0.740 nan 8.190 nan 0.000 0.478 291 I N 4.131 124.699 120.570 -0.005 0.000 3.427 291 I HA 0.715 4.884 4.170 -0.001 0.000 0.288 291 I C 0.669 176.808 176.117 0.038 0.000 1.249 291 I CA 0.578 61.876 61.300 -0.002 0.000 1.421 291 I CB 0.053 38.051 38.000 -0.004 0.000 1.086 291 I HN 0.751 nan 8.210 nan 0.000 0.448 292 A N 1.097 123.993 122.820 0.127 0.000 2.608 292 A HA 0.703 5.022 4.320 -0.001 0.000 0.292 292 A C -1.351 176.389 177.584 0.260 0.000 1.066 292 A CA -0.698 51.389 52.037 0.084 0.000 0.676 292 A CB 1.648 20.581 19.000 -0.112 0.000 1.277 292 A HN 0.157 nan 8.150 nan 0.000 0.413 293 K N 1.128 121.639 120.400 0.185 0.000 2.525 293 K HA 0.542 4.861 4.320 -0.001 0.000 0.254 293 K C -1.587 175.108 176.600 0.159 0.000 0.934 293 K CA -0.433 56.001 56.287 0.244 0.000 0.802 293 K CB 1.800 34.429 32.500 0.215 0.000 1.295 293 K HN 0.737 nan 8.250 nan 0.000 0.433 294 K N 1.966 122.461 120.400 0.158 0.000 2.375 294 K HA 0.510 4.829 4.320 -0.001 0.000 0.249 294 K C -1.101 175.558 176.600 0.097 0.000 0.942 294 K CA -1.018 55.327 56.287 0.097 0.000 0.806 294 K CB 2.402 34.950 32.500 0.080 0.000 1.227 294 K HN 0.262 nan 8.250 nan 0.000 0.430 295 V N 0.995 120.930 119.914 0.034 0.000 2.448 295 V HA 0.378 4.498 4.120 -0.001 0.000 0.295 295 V C -0.071 175.913 176.094 -0.183 0.000 1.025 295 V CA -0.881 61.355 62.300 -0.106 0.000 0.859 295 V CB 1.382 33.181 31.823 -0.040 0.000 0.988 295 V HN 0.926 nan 8.190 nan 0.000 0.431 296 T N 3.475 117.854 114.554 -0.292 0.000 2.797 296 T HA 0.657 5.007 4.350 -0.001 0.000 0.279 296 T C -2.282 172.287 174.700 -0.217 0.000 0.991 296 T CA -1.988 59.995 62.100 -0.195 0.000 0.979 296 T CB 1.861 70.650 68.868 -0.132 0.000 0.943 296 T HN 0.448 nan 8.240 nan 0.000 0.444 312 Q N 1.823 121.623 119.800 0.000 0.000 2.859 312 Q HA 0.203 4.542 4.340 -0.001 0.000 0.364 312 Q C -0.375 175.528 176.000 -0.162 0.000 1.067 312 Q CA 1.285 57.013 55.803 -0.126 0.000 1.162 312 Q CB 0.035 28.739 28.738 -0.056 0.000 1.023 312 Q HN 0.497 nan 8.270 nan 0.000 0.415 313 S N 3.447 118.919 115.700 -0.380 0.000 2.568 313 S HA 0.746 5.215 4.470 -0.001 0.000 0.293 313 S C -1.229 172.984 174.600 -0.646 0.000 1.089 313 S CA -0.642 57.360 58.200 -0.331 0.000 0.945 313 S CB 0.866 63.965 63.200 -0.169 0.000 1.077 313 S HN 0.500 nan 8.310 nan 0.000 0.485 314 F N 1.224 121.062 119.950 -0.188 0.000 2.546 314 F HA 0.590 5.117 4.527 -0.001 0.000 0.320 314 F C -0.006 175.540 175.800 -0.423 0.000 1.076 314 F CA -0.911 56.872 58.000 -0.362 0.000 0.928 314 F CB 1.516 40.195 39.000 -0.535 0.000 1.189 314 F HN 0.224 nan 8.300 nan 0.000 0.465 315 M N 3.477 122.967 119.600 -0.183 0.000 2.167 315 M HA 0.436 4.915 4.480 -0.001 0.000 0.333 315 M C -1.631 174.534 176.300 -0.224 0.000 1.030 315 M CA -0.501 54.727 55.300 -0.121 0.000 0.963 315 M CB 1.254 33.865 32.600 0.019 0.000 1.589 315 M HN 0.471 nan 8.290 nan 0.000 0.431 316 Y N 1.384 121.764 120.300 0.135 0.000 2.387 316 Y HA 0.542 5.091 4.550 -0.001 0.000 0.336 316 Y C -0.946 174.933 175.900 -0.036 0.000 1.067 316 Y CA -0.878 57.288 58.100 0.109 0.000 1.114 316 Y CB 1.286 39.792 38.460 0.076 0.000 1.208 316 Y HN 0.440 nan 8.280 nan 0.000 0.458 317 Y N 1.890 122.344 120.300 0.257 0.000 2.352 317 Y HA 0.558 5.107 4.550 -0.001 0.000 0.339 317 Y C 0.025 175.980 175.900 0.093 0.000 0.992 317 Y CA -1.240 56.959 58.100 0.166 0.000 1.100 317 Y CB 1.405 39.905 38.460 0.066 0.000 1.192 317 Y HN 0.403 nan 8.280 nan 0.000 0.458 318 V N -0.338 119.666 119.914 0.150 0.000 3.113 318 V HA 0.582 4.701 4.120 -0.001 0.000 0.316 318 V C -0.184 175.921 176.094 0.017 0.000 1.125 318 V CA -1.195 61.148 62.300 0.072 0.000 1.026 318 V CB 2.169 34.042 31.823 0.083 0.000 1.080 318 V HN 0.766 nan 8.190 nan 0.000 0.444 319 N N -0.198 118.496 118.700 -0.009 0.000 2.376 319 N HA 0.341 5.080 4.740 -0.001 0.000 0.249 319 N C -0.694 174.805 175.510 -0.018 0.000 1.140 319 N CA -0.128 52.881 53.050 -0.068 0.000 0.870 319 N CB -0.001 38.462 38.487 -0.038 0.000 1.124 319 N HN 0.836 nan 8.380 nan 0.000 0.505 320 D N -1.579 118.848 120.400 0.045 0.000 2.661 320 D HA 0.739 5.379 4.640 -0.001 0.000 0.228 320 D C -0.542 175.889 176.300 0.217 0.000 1.210 320 D CA -0.420 53.656 54.000 0.126 0.000 0.826 320 D CB 2.098 42.976 40.800 0.129 0.000 1.542 320 D HN 0.198 nan 8.370 nan 0.000 0.447 321 G N -0.556 108.422 108.800 0.296 0.000 2.731 321 G HA2 0.343 4.302 3.960 -0.001 0.000 0.309 321 G HA3 0.343 4.302 3.960 -0.001 0.000 0.309 321 G C 0.756 175.840 174.900 0.306 0.000 1.273 321 G CA -0.013 45.240 45.100 0.256 0.000 0.798 321 G HN 0.728 nan 8.290 nan 0.000 0.509 322 V N -2.029 117.991 119.914 0.178 0.000 2.720 322 V HA -0.036 4.084 4.120 -0.001 0.000 0.256 322 V C 1.915 178.020 176.094 0.019 0.000 1.082 322 V CA 1.802 64.142 62.300 0.067 0.000 1.101 322 V CB -1.152 30.614 31.823 -0.095 0.000 0.693 322 V HN 0.562 nan 8.190 nan 0.000 0.479 323 Y N 1.698 122.108 120.300 0.183 0.000 2.519 323 Y HA 0.449 4.998 4.550 -0.001 0.000 0.287 323 Y C 2.235 178.255 175.900 0.200 0.000 1.128 323 Y CA 0.697 58.915 58.100 0.197 0.000 1.282 323 Y CB -0.180 38.457 38.460 0.295 0.000 1.027 323 Y HN 0.415 nan 8.280 nan 0.000 0.551 324 G N -1.254 107.739 108.800 0.323 0.000 3.434 324 G HA2 0.019 3.978 3.960 -0.001 0.000 0.192 324 G HA3 0.019 3.978 3.960 -0.001 0.000 0.192 324 G C 1.278 176.260 174.900 0.136 0.000 1.704 324 G CA 0.211 45.449 45.100 0.230 0.000 0.936 324 G HN 0.076 nan 8.290 nan 0.000 0.623 325 S N -0.007 115.717 115.700 0.040 0.000 2.453 325 S HA 0.066 4.535 4.470 -0.001 0.000 0.231 325 S C 1.483 175.929 174.600 -0.258 0.000 1.005 325 S CA 0.631 58.771 58.200 -0.100 0.000 0.949 325 S CB -0.265 62.770 63.200 -0.274 0.000 0.774 325 S HN 0.334 nan 8.310 nan 0.000 0.510 326 F N 2.525 122.475 119.950 0.000 0.000 2.693 326 F HA 0.140 4.666 4.527 -0.001 0.000 0.303 326 F C 1.641 177.435 175.800 -0.010 0.000 1.143 326 F CA -0.372 57.602 58.000 -0.044 0.000 1.389 326 F CB -0.805 38.118 39.000 -0.128 0.000 1.060 326 F HN 0.281 nan 8.300 nan 0.000 0.535 327 N N 0.327 119.117 118.700 0.150 0.000 2.258 327 N HA -0.274 4.466 4.740 -0.001 0.000 0.187 327 N C 1.849 177.472 175.510 0.190 0.000 1.012 327 N CA 1.485 54.633 53.050 0.164 0.000 0.870 327 N CB -0.984 37.620 38.487 0.194 0.000 0.977 327 N HN 0.417 nan 8.380 nan 0.000 0.434 328 C N -0.862 118.520 119.300 0.136 0.000 2.401 328 C HA 0.035 4.494 4.460 -0.001 0.000 0.286 328 C C 2.306 177.353 174.990 0.096 0.000 1.332 328 C CA -0.098 58.992 59.018 0.119 0.000 1.795 328 C CB -1.702 26.101 27.740 0.104 0.000 1.922 328 C HN 0.539 nan 8.230 nan 0.000 0.520 329 I N 0.251 120.880 120.570 0.098 0.000 2.353 329 I HA -0.103 4.066 4.170 -0.001 0.000 0.248 329 I C 2.412 178.527 176.117 -0.005 0.000 1.119 329 I CA 1.106 62.438 61.300 0.053 0.000 1.417 329 I CB -0.207 37.811 38.000 0.031 0.000 1.078 329 I HN 0.261 nan 8.210 nan 0.000 0.421 330 L N -1.114 120.084 121.223 -0.041 0.000 2.253 330 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 330 L C 1.988 178.726 176.870 -0.220 0.000 1.078 330 L CA 1.696 56.439 54.840 -0.162 0.000 0.805 330 L CB -1.291 40.586 42.059 -0.304 0.000 0.963 330 L HN 0.223 nan 8.230 nan 0.000 0.459 331 Y N -1.313 118.896 120.300 -0.152 0.000 2.497 331 Y HA 0.053 4.602 4.550 -0.001 0.000 0.265 331 Y C 1.529 177.231 175.900 -0.330 0.000 1.111 331 Y CA 0.279 58.257 58.100 -0.202 0.000 1.288 331 Y CB 0.385 38.766 38.460 -0.132 0.000 1.082 331 Y HN 0.115 nan 8.280 nan 0.000 0.536 332 D N -1.680 118.627 120.400 -0.155 0.000 2.540 332 D HA 0.060 4.700 4.640 -0.001 0.000 0.229 332 D C -0.238 175.957 176.300 -0.175 0.000 1.250 332 D CA 0.125 53.998 54.000 -0.211 0.000 0.817 332 D CB -0.139 40.630 40.800 -0.052 0.000 1.060 332 D HN 0.170 nan 8.370 nan 0.000 0.508 333 H N -1.041 118.048 119.070 0.031 0.000 2.690 333 H HA -0.190 4.366 4.556 -0.001 0.000 0.309 333 H C 0.173 175.528 175.328 0.045 0.000 1.138 333 H CA 0.848 56.910 56.048 0.024 0.000 1.142 333 H CB -2.346 27.425 29.762 0.014 0.000 1.410 333 H HN 0.299 nan 8.280 nan 0.000 0.409 334 A N 0.797 123.692 122.820 0.124 0.000 2.371 334 A HA 0.537 4.857 4.320 -0.001 0.000 0.257 334 A C 0.924 178.577 177.584 0.116 0.000 1.089 334 A CA 0.017 52.131 52.037 0.128 0.000 0.794 334 A CB 0.854 19.933 19.000 0.132 0.000 1.029 334 A HN 0.457 nan 8.150 nan 0.000 0.488 335 V N 1.522 121.505 119.914 0.116 0.000 2.409 335 V HA 0.721 4.841 4.120 -0.001 0.000 0.291 335 V C 0.013 176.179 176.094 0.120 0.000 1.020 335 V CA -0.629 61.730 62.300 0.099 0.000 0.848 335 V CB 0.364 32.241 31.823 0.090 0.000 0.990 335 V HN 1.213 nan 8.190 nan 0.000 0.430 336 V N 2.359 122.344 119.914 0.118 0.000 3.019 336 V HA 0.861 4.981 4.120 -0.001 0.000 0.317 336 V C -0.509 175.669 176.094 0.139 0.000 1.094 336 V CA -0.908 61.511 62.300 0.198 0.000 1.000 336 V CB 2.326 34.330 31.823 0.302 0.000 1.060 336 V HN 0.944 nan 8.190 nan 0.000 0.443 337 R N 2.032 122.626 120.500 0.156 0.000 2.514 337 R HA 0.549 4.888 4.340 -0.001 0.000 0.296 337 R C -3.145 172.909 176.300 -0.411 0.000 1.012 337 R CA -1.665 54.308 56.100 -0.211 0.000 0.897 337 R CB 2.174 32.397 30.300 -0.129 0.000 1.184 337 R HN 0.628 nan 8.270 nan 0.000 0.440 338 P HA 0.366 nan 4.420 nan 0.000 0.290 338 P C -0.764 176.214 177.300 -0.537 0.000 1.276 338 P CA -0.696 61.869 63.100 -0.891 0.000 0.808 338 P CB 1.147 32.526 31.700 -0.536 0.000 0.966 339 L N 5.862 126.798 121.223 -0.480 0.000 2.377 339 L HA 0.428 4.767 4.340 -0.001 0.000 0.270 339 L C -2.352 174.411 176.870 -0.179 0.000 0.991 339 L CA -2.093 52.611 54.840 -0.225 0.000 0.851 339 L CB 1.456 43.403 42.059 -0.186 0.000 1.218 339 L HN 0.197 nan 8.230 nan 0.000 0.420 340 P HA -0.001 nan 4.420 nan 0.000 0.264 340 P C -0.006 177.272 177.300 -0.037 0.000 1.183 340 P CA -0.196 62.864 63.100 -0.067 0.000 0.763 340 P CB 0.521 32.199 31.700 -0.036 0.000 0.807 341 Q N 2.781 122.581 119.800 -0.000 0.000 2.472 341 Q HA -0.038 4.301 4.340 -0.001 0.000 0.208 341 Q C 0.199 176.206 176.000 0.011 0.000 0.958 341 Q CA 0.973 56.779 55.803 0.005 0.000 0.932 341 Q CB -0.259 28.487 28.738 0.013 0.000 1.007 341 Q HN 0.324 nan 8.270 nan 0.000 0.508 342 R N 1.797 122.308 120.500 0.018 0.000 2.442 342 R HA 0.141 4.480 4.340 -0.001 0.000 0.291 342 R C -0.228 176.077 176.300 0.009 0.000 1.069 342 R CA -0.282 55.827 56.100 0.015 0.000 1.022 342 R CB 0.337 30.647 30.300 0.016 0.000 0.976 342 R HN 0.295 nan 8.270 nan 0.000 0.443 343 E N 4.685 124.890 120.200 0.009 0.000 2.442 343 E HA 0.027 4.377 4.350 -0.001 0.000 0.262 343 E C -2.085 174.522 176.600 0.012 0.000 1.004 343 E CA -1.321 55.084 56.400 0.008 0.000 0.928 343 E CB 0.375 30.079 29.700 0.006 0.000 0.937 343 E HN 0.202 nan 8.360 nan 0.000 0.446 344 P HA 0.082 nan 4.420 nan 0.000 0.267 344 P C -0.996 176.313 177.300 0.014 0.000 1.209 344 P CA 0.154 63.264 63.100 0.016 0.000 0.763 344 P CB 0.347 32.056 31.700 0.017 0.000 0.816 345 I N 6.796 127.376 120.570 0.017 0.000 2.406 345 I HA 0.342 4.512 4.170 -0.001 0.000 0.290 345 I C -2.236 173.889 176.117 0.014 0.000 0.999 345 I CA -3.145 58.164 61.300 0.016 0.000 1.124 345 I CB 1.452 39.463 38.000 0.018 0.000 1.289 345 I HN 0.193 nan 8.210 nan 0.000 0.441 346 P HA 0.128 nan 4.420 nan 0.000 0.260 346 P C -0.057 177.246 177.300 0.007 0.000 1.172 346 P CA 0.663 63.767 63.100 0.007 0.000 0.760 346 P CB 0.297 32.001 31.700 0.007 0.000 0.773 347 N N -1.029 117.672 118.700 0.001 0.000 2.949 347 N HA -0.108 4.631 4.740 -0.001 0.000 0.192 347 N C -0.062 175.443 175.510 -0.007 0.000 0.979 347 N CA 0.834 53.882 53.050 -0.003 0.000 1.027 347 N CB -1.242 37.246 38.487 0.002 0.000 0.992 347 N HN 0.670 nan 8.380 nan 0.000 0.567 348 E N 2.666 122.866 120.200 0.000 0.000 2.900 348 E HA -0.127 4.223 4.350 -0.001 0.000 0.259 348 E C 0.261 176.845 176.600 -0.027 0.000 0.918 348 E CA 0.641 57.044 56.400 0.005 0.000 0.960 348 E CB 0.508 30.220 29.700 0.021 0.000 0.908 348 E HN 0.041 nan 8.360 nan 0.000 0.511 349 K N 2.937 123.313 120.400 -0.041 0.000 2.382 349 K HA 0.169 4.488 4.320 -0.001 0.000 0.275 349 K C -0.467 176.007 176.600 -0.210 0.000 1.009 349 K CA -0.603 55.585 56.287 -0.165 0.000 0.970 349 K CB 0.346 32.716 32.500 -0.215 0.000 0.934 349 K HN 0.426 nan 8.250 nan 0.000 0.479 350 L N 4.559 125.616 121.223 -0.276 0.000 2.365 350 L HA 0.418 4.757 4.340 -0.001 0.000 0.273 350 L C -1.003 175.805 176.870 -0.104 0.000 1.000 350 L CA -0.633 54.169 54.840 -0.063 0.000 0.819 350 L CB 1.044 43.141 42.059 0.062 0.000 1.284 350 L HN 0.460 nan 8.230 nan 0.000 0.418 351 Y N 2.604 123.106 120.300 0.336 0.000 2.524 351 Y HA 0.571 5.120 4.550 -0.001 0.000 0.344 351 Y C -2.062 173.843 175.900 0.007 0.000 1.012 351 Y CA -3.013 55.256 58.100 0.282 0.000 1.068 351 Y CB 0.937 39.581 38.460 0.306 0.000 1.249 351 Y HN 0.450 nan 8.280 nan 0.000 0.468 352 P HA 0.073 nan 4.420 nan 0.000 0.262 352 P C -0.791 176.442 177.300 -0.112 0.000 1.199 352 P CA 0.345 63.190 63.100 -0.425 0.000 0.763 352 P CB 0.683 32.238 31.700 -0.242 0.000 0.790 353 S N 1.585 117.230 115.700 -0.091 0.000 2.595 353 S HA 0.676 5.146 4.470 -0.001 0.000 0.281 353 S C -0.416 174.191 174.600 0.012 0.000 1.117 353 S CA -0.623 57.597 58.200 0.033 0.000 0.873 353 S CB 1.674 64.998 63.200 0.208 0.000 1.108 353 S HN 0.553 nan 8.310 nan 0.000 0.477 354 S N -0.059 115.645 115.700 0.007 0.000 2.638 354 S HA 0.870 5.340 4.470 -0.001 0.000 0.302 354 S C -0.801 173.758 174.600 -0.067 0.000 1.096 354 S CA -0.900 57.248 58.200 -0.087 0.000 0.953 354 S CB 1.617 64.755 63.200 -0.104 0.000 1.107 354 S HN 1.176 nan 8.310 nan 0.000 0.503 355 V N 0.826 120.576 119.914 -0.275 0.000 2.668 355 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 355 V C -2.402 173.459 176.094 -0.388 0.000 1.071 355 V CA -0.590 61.629 62.300 -0.134 0.000 0.894 355 V CB 0.928 32.782 31.823 0.051 0.000 1.008 355 V HN 0.979 nan 8.190 nan 0.000 0.425 356 W N 3.567 124.699 121.300 -0.279 0.000 2.736 356 W HA 0.828 5.487 4.660 -0.001 0.000 0.335 356 W C 0.757 177.170 176.519 -0.176 0.000 1.059 356 W CA -0.092 57.075 57.345 -0.297 0.000 1.226 356 W CB 2.207 31.344 29.460 -0.538 0.000 1.416 356 W HN 0.964 nan 8.180 nan 0.000 0.505 357 G N 1.920 110.794 108.800 0.122 0.000 2.653 357 G HA2 0.317 4.277 3.960 -0.001 0.000 0.265 357 G HA3 0.317 4.277 3.960 -0.001 0.000 0.265 357 G C -1.801 173.180 174.900 0.134 0.000 1.237 357 G CA -0.862 44.298 45.100 0.101 0.000 0.946 357 G HN 0.339 nan 8.290 nan 0.000 0.522 358 P HA 0.117 nan 4.420 nan 0.000 0.251 358 P C 0.801 178.039 177.300 -0.103 0.000 1.223 358 P CA 0.329 63.294 63.100 -0.225 0.000 0.796 358 P CB 0.505 31.693 31.700 -0.853 0.000 1.068 359 T N 0.360 114.982 114.554 0.113 0.000 2.824 359 T HA 0.126 4.475 4.350 -0.001 0.000 0.277 359 T C 1.616 176.464 174.700 0.246 0.000 0.975 359 T CA -0.224 62.047 62.100 0.285 0.000 0.966 359 T CB 0.587 69.683 68.868 0.380 0.000 1.054 359 T HN 0.137 nan 8.240 nan 0.000 0.533 360 C N -0.118 119.305 119.300 0.204 0.000 2.432 360 C HA 0.064 4.524 4.460 -0.001 0.000 0.282 360 C C 1.027 176.140 174.990 0.205 0.000 1.388 360 C CA -0.434 58.681 59.018 0.160 0.000 1.777 360 C CB -1.038 26.760 27.740 0.097 0.000 1.882 360 C HN 0.739 nan 8.230 nan 0.000 0.520 361 D N 1.194 121.776 120.400 0.303 0.000 2.383 361 D HA 0.316 4.956 4.640 -0.001 0.000 0.252 361 D C 1.430 177.897 176.300 0.277 0.000 1.166 361 D CA 0.804 54.991 54.000 0.311 0.000 0.879 361 D CB 1.389 42.464 40.800 0.458 0.000 1.164 361 D HN 0.328 nan 8.370 nan 0.000 0.462 362 G N 3.178 112.108 108.800 0.216 0.000 2.432 362 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 362 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 362 G C 1.219 176.303 174.900 0.307 0.000 1.135 362 G CA 0.250 45.483 45.100 0.221 0.000 0.767 362 G HN 0.490 nan 8.290 nan 0.000 0.550 363 L N 0.715 122.074 121.223 0.226 0.000 2.591 363 L HA 0.242 4.581 4.340 -0.001 0.000 0.228 363 L C 0.530 177.479 176.870 0.132 0.000 1.133 363 L CA -0.226 54.705 54.840 0.150 0.000 0.880 363 L CB 0.137 42.239 42.059 0.072 0.000 1.033 363 L HN 0.054 nan 8.230 nan 0.000 0.450 364 D N 1.112 121.659 120.400 0.244 0.000 2.508 364 D HA 0.103 4.742 4.640 -0.001 0.000 0.224 364 D C -0.159 176.251 176.300 0.182 0.000 1.171 364 D CA 0.179 54.310 54.000 0.217 0.000 1.006 364 D CB 0.107 41.124 40.800 0.361 0.000 1.073 364 D HN 0.248 nan 8.370 nan 0.000 0.513 365 Q N 2.982 122.748 119.800 -0.058 0.000 2.331 365 Q HA 0.385 4.724 4.340 -0.001 0.000 0.272 365 Q C -0.184 175.569 176.000 -0.412 0.000 1.062 365 Q CA -0.657 54.904 55.803 -0.403 0.000 0.806 365 Q CB 1.634 29.897 28.738 -0.792 0.000 1.312 365 Q HN 0.358 nan 8.270 nan 0.000 0.431 366 I N 1.999 122.268 120.570 -0.502 0.000 3.445 366 I HA 0.182 4.351 4.170 -0.001 0.000 0.288 366 I C -0.215 175.659 176.117 -0.405 0.000 1.198 366 I CA 0.260 61.238 61.300 -0.536 0.000 1.417 366 I CB 1.491 38.986 38.000 -0.841 0.000 1.205 366 I HN 0.292 nan 8.210 nan 0.000 0.448 367 V N 1.066 120.744 119.914 -0.394 0.000 2.638 367 V HA 0.222 4.342 4.120 -0.001 0.000 0.306 367 V C 0.631 176.551 176.094 -0.291 0.000 1.052 367 V CA -0.535 61.617 62.300 -0.247 0.000 0.885 367 V CB 2.324 34.061 31.823 -0.143 0.000 0.999 367 V HN 0.087 nan 8.190 nan 0.000 0.424 368 E N 3.053 123.134 120.200 -0.199 0.000 2.140 368 E HA 0.151 4.500 4.350 -0.001 0.000 0.191 368 E C 0.687 177.219 176.600 -0.114 0.000 0.973 368 E CA 0.475 56.752 56.400 -0.204 0.000 0.829 368 E CB 0.484 30.091 29.700 -0.154 0.000 0.781 368 E HN 0.472 nan 8.360 nan 0.000 0.466 369 R N -0.264 120.211 120.500 -0.042 0.000 2.695 369 R HA 0.170 4.510 4.340 -0.001 0.000 0.288 369 R C -2.018 174.282 176.300 0.001 0.000 1.344 369 R CA -0.287 55.785 56.100 -0.047 0.000 1.005 369 R CB 0.679 30.950 30.300 -0.050 0.000 1.233 369 R HN -0.068 nan 8.270 nan 0.000 0.442 370 Y N 2.141 122.342 120.300 -0.164 0.000 2.512 370 Y HA 0.382 4.931 4.550 -0.001 0.000 0.348 370 Y C -1.298 174.466 175.900 -0.226 0.000 0.990 370 Y CA -0.827 57.210 58.100 -0.105 0.000 1.033 370 Y CB 1.528 39.981 38.460 -0.012 0.000 1.259 370 Y HN 0.411 nan 8.280 nan 0.000 0.461 371 Y N 5.571 125.737 120.300 -0.224 0.000 2.404 371 Y HA 0.513 5.062 4.550 -0.001 0.000 0.344 371 Y C -0.528 175.443 175.900 0.120 0.000 0.995 371 Y CA 0.166 58.242 58.100 -0.040 0.000 1.201 371 Y CB 0.435 38.814 38.460 -0.135 0.000 1.151 371 Y HN 0.360 nan 8.280 nan 0.000 0.517 372 L N 5.891 127.290 121.223 0.292 0.000 2.327 372 L HA 0.613 4.952 4.340 -0.001 0.000 0.258 372 L C -2.360 174.695 176.870 0.308 0.000 1.024 372 L CA -2.464 52.551 54.840 0.293 0.000 0.825 372 L CB 2.661 44.891 42.059 0.286 0.000 1.386 372 L HN 0.347 nan 8.230 nan 0.000 0.417 373 P HA 0.065 nan 4.420 nan 0.000 0.275 373 P C -1.150 176.302 177.300 0.253 0.000 1.266 373 P CA -0.412 62.822 63.100 0.222 0.000 0.793 373 P CB 0.530 32.298 31.700 0.114 0.000 1.074 374 E N 0.410 120.749 120.200 0.231 0.000 2.360 374 E HA 0.205 4.555 4.350 -0.001 0.000 0.269 374 E C -0.523 176.001 176.600 -0.126 0.000 1.022 374 E CA -0.240 56.100 56.400 -0.099 0.000 0.887 374 E CB 0.231 29.783 29.700 -0.247 0.000 0.990 374 E HN 0.188 nan 8.360 nan 0.000 0.426 375 M N 2.431 121.903 119.600 -0.213 0.000 2.724 375 M HA 0.360 4.839 4.480 -0.001 0.000 0.310 375 M C -0.520 175.671 176.300 -0.182 0.000 1.217 375 M CA -0.946 54.185 55.300 -0.281 0.000 0.894 375 M CB 1.738 33.922 32.600 -0.694 0.000 1.719 375 M HN 0.487 nan 8.290 nan 0.000 0.479 376 Q N 0.714 120.428 119.800 -0.144 0.000 2.348 376 Q HA 0.538 4.878 4.340 -0.001 0.000 0.271 376 Q C -0.880 175.073 176.000 -0.078 0.000 1.067 376 Q CA -0.889 54.868 55.803 -0.078 0.000 0.839 376 Q CB 2.284 30.990 28.738 -0.053 0.000 1.354 376 Q HN 0.503 nan 8.270 nan 0.000 0.447 377 V N 1.515 121.410 119.914 -0.033 0.000 2.557 377 V HA 0.206 4.325 4.120 -0.001 0.000 0.301 377 V C 1.362 177.405 176.094 -0.085 0.000 1.026 377 V CA 2.165 64.440 62.300 -0.041 0.000 1.137 377 V CB 0.042 31.856 31.823 -0.015 0.000 0.917 377 V HN 1.087 nan 8.190 nan 0.000 0.484 378 G N 3.639 112.348 108.800 -0.152 0.000 2.218 378 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 378 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 378 G C 0.075 174.813 174.900 -0.270 0.000 0.994 378 G CA 0.091 45.071 45.100 -0.201 0.000 0.637 378 G HN 0.642 nan 8.290 nan 0.000 0.505 379 E N -0.916 119.158 120.200 -0.210 0.000 2.351 379 E HA 0.509 4.858 4.350 -0.001 0.000 0.255 379 E C -0.373 176.063 176.600 -0.273 0.000 1.188 379 E CA -0.657 55.647 56.400 -0.159 0.000 0.940 379 E CB 0.635 30.290 29.700 -0.075 0.000 1.094 379 E HN 0.334 nan 8.360 nan 0.000 0.474 380 W N 0.675 121.944 121.300 -0.051 0.000 2.570 380 W HA 0.468 5.127 4.660 -0.001 0.000 0.337 380 W C -0.652 175.808 176.519 -0.097 0.000 1.067 380 W CA -0.461 56.853 57.345 -0.051 0.000 1.229 380 W CB 0.710 30.155 29.460 -0.026 0.000 1.355 380 W HN 0.168 nan 8.180 nan 0.000 0.555 381 L N 3.404 124.719 121.223 0.152 0.000 2.365 381 L HA 0.586 4.925 4.340 -0.001 0.000 0.273 381 L C -0.529 176.312 176.870 -0.049 0.000 1.000 381 L CA -0.994 53.826 54.840 -0.033 0.000 0.819 381 L CB 1.249 43.251 42.059 -0.095 0.000 1.284 381 L HN 0.206 nan 8.230 nan 0.000 0.418 382 L N 2.353 123.429 121.223 -0.244 0.000 2.334 382 L HA 0.576 4.915 4.340 -0.001 0.000 0.276 382 L C -1.299 175.311 176.870 -0.434 0.000 1.014 382 L CA -0.467 54.263 54.840 -0.183 0.000 0.815 382 L CB 1.590 43.575 42.059 -0.123 0.000 1.268 382 L HN 0.336 nan 8.230 nan 0.000 0.428 383 F N 0.367 120.329 119.950 0.020 0.000 2.496 383 F HA 0.409 4.935 4.527 -0.001 0.000 0.341 383 F C 0.408 176.245 175.800 0.061 0.000 1.134 383 F CA -0.687 57.352 58.000 0.065 0.000 0.968 383 F CB 1.332 40.438 39.000 0.176 0.000 1.205 383 F HN 0.458 nan 8.300 nan 0.000 0.436 384 E N 1.138 121.438 120.200 0.166 0.000 2.385 384 E HA 0.163 4.512 4.350 -0.001 0.000 0.254 384 E C -0.600 176.104 176.600 0.172 0.000 1.228 384 E CA -0.620 55.866 56.400 0.143 0.000 0.956 384 E CB 0.372 30.124 29.700 0.086 0.000 1.116 384 E HN 0.450 nan 8.360 nan 0.000 0.507 385 D N 0.695 121.185 120.400 0.151 0.000 2.697 385 D HA -0.182 4.458 4.640 -0.001 0.000 0.235 385 D C -0.368 176.022 176.300 0.150 0.000 1.167 385 D CA 0.793 54.877 54.000 0.141 0.000 0.656 385 D CB -0.348 40.525 40.800 0.122 0.000 1.025 385 D HN 0.297 nan 8.370 nan 0.000 0.419 386 M N -0.785 118.922 119.600 0.178 0.000 2.785 386 M HA 0.249 4.728 4.480 -0.001 0.000 0.374 386 M C 1.699 178.021 176.300 0.037 0.000 1.221 386 M CA -0.020 55.371 55.300 0.152 0.000 0.912 386 M CB 0.742 33.489 32.600 0.244 0.000 1.355 386 M HN 0.125 nan 8.290 nan 0.000 0.513 387 G N 0.236 108.998 108.800 -0.063 0.000 2.662 387 G HA2 0.348 4.307 3.960 -0.001 0.000 0.212 387 G HA3 0.348 4.307 3.960 -0.001 0.000 0.212 387 G C 0.476 175.122 174.900 -0.425 0.000 1.141 387 G CA 0.215 45.051 45.100 -0.440 0.000 0.797 387 G HN 0.492 nan 8.290 nan 0.000 0.531 388 A N -0.415 122.285 122.820 -0.200 0.000 2.276 388 A HA 0.630 4.949 4.320 -0.001 0.000 0.316 388 A C -0.195 177.293 177.584 -0.160 0.000 1.229 388 A CA -0.773 51.123 52.037 -0.235 0.000 0.851 388 A CB 0.077 19.057 19.000 -0.034 0.000 1.165 388 A HN 0.713 nan 8.150 nan 0.000 0.513 389 Y N 1.207 121.445 120.300 -0.103 0.000 3.389 389 Y HA -0.326 4.224 4.550 -0.001 0.000 0.213 389 Y C 1.486 177.322 175.900 -0.107 0.000 1.272 389 Y CA 1.125 59.166 58.100 -0.098 0.000 1.444 389 Y CB -2.366 36.058 38.460 -0.059 0.000 1.445 389 Y HN 0.927 nan 8.280 nan 0.000 0.583 390 T N -5.521 108.963 114.554 -0.117 0.000 3.393 390 T HA 0.072 4.421 4.350 -0.001 0.000 0.231 390 T C 1.656 176.300 174.700 -0.094 0.000 0.983 390 T CA 0.543 62.588 62.100 -0.091 0.000 1.272 390 T CB -0.868 67.933 68.868 -0.111 0.000 1.214 390 T HN 0.351 nan 8.240 nan 0.000 0.368 391 V N 2.844 122.649 119.914 -0.180 0.000 2.380 391 V HA -0.158 3.962 4.120 -0.001 0.000 0.251 391 V C 2.762 178.797 176.094 -0.098 0.000 1.063 391 V CA 1.974 64.193 62.300 -0.134 0.000 1.055 391 V CB -2.017 29.645 31.823 -0.268 0.000 0.657 391 V HN 0.590 nan 8.190 nan 0.000 0.455 392 V N -0.473 119.359 119.914 -0.137 0.000 2.809 392 V HA 0.215 4.334 4.120 -0.001 0.000 0.256 392 V C 2.264 178.308 176.094 -0.084 0.000 1.080 392 V CA 1.765 63.999 62.300 -0.111 0.000 1.102 392 V CB -1.307 30.434 31.823 -0.137 0.000 0.705 392 V HN 0.569 nan 8.190 nan 0.000 0.475 393 G N 1.053 109.806 108.800 -0.078 0.000 3.189 393 G HA2 0.187 4.146 3.960 -0.001 0.000 0.225 393 G HA3 0.187 4.146 3.960 -0.001 0.000 0.225 393 G C 0.682 175.568 174.900 -0.023 0.000 1.159 393 G CA 0.582 45.615 45.100 -0.112 0.000 0.763 393 G HN 0.702 nan 8.290 nan 0.000 0.549 394 T N -0.679 113.891 114.554 0.026 0.000 2.913 394 T HA 0.540 4.889 4.350 -0.001 0.000 0.297 394 T C 0.399 175.171 174.700 0.121 0.000 1.029 394 T CA 0.175 62.333 62.100 0.097 0.000 1.104 394 T CB 1.747 70.682 68.868 0.112 0.000 0.964 394 T HN 0.368 nan 8.240 nan 0.000 0.532 395 S N 0.717 116.535 115.700 0.196 0.000 2.709 395 S HA 0.597 5.066 4.470 -0.001 0.000 0.302 395 S C 0.314 175.059 174.600 0.242 0.000 1.127 395 S CA -0.359 57.971 58.200 0.215 0.000 0.905 395 S CB 1.533 64.897 63.200 0.274 0.000 1.151 395 S HN 1.223 nan 8.310 nan 0.000 0.510 396 S N 0.523 116.348 115.700 0.208 0.000 2.506 396 S HA 0.325 4.794 4.470 -0.001 0.000 0.245 396 S C -0.236 174.457 174.600 0.155 0.000 1.088 396 S CA -0.620 57.683 58.200 0.171 0.000 1.099 396 S CB -0.944 62.317 63.200 0.102 0.000 0.805 396 S HN 0.629 nan 8.310 nan 0.000 0.461 397 F N 3.468 123.456 119.950 0.063 0.000 2.623 397 F HA 0.144 4.670 4.527 -0.001 0.000 0.383 397 F C 1.146 176.906 175.800 -0.068 0.000 1.077 397 F CA 0.525 58.486 58.000 -0.066 0.000 1.268 397 F CB -0.600 38.218 39.000 -0.305 0.000 1.053 397 F HN 0.651 nan 8.300 nan 0.000 0.571 398 N N 2.842 120.968 118.700 -0.956 0.000 2.828 398 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 398 N C 0.859 175.985 175.510 -0.639 0.000 1.044 398 N CA 0.599 53.147 53.050 -0.837 0.000 0.851 398 N CB -1.240 36.855 38.487 -0.654 0.000 1.136 398 N HN 1.322 nan 8.380 nan 0.000 0.572 399 G N -1.438 107.115 108.800 -0.412 0.000 2.179 399 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 399 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 399 G C 0.132 174.817 174.900 -0.358 0.000 0.977 399 G CA 0.400 45.279 45.100 -0.368 0.000 0.641 399 G HN 0.396 nan 8.290 nan 0.000 0.533 400 F N 1.607 121.549 119.950 -0.014 0.000 2.418 400 F HA 0.491 5.017 4.527 -0.001 0.000 0.341 400 F C 1.096 176.936 175.800 0.066 0.000 1.120 400 F CA -0.300 57.722 58.000 0.037 0.000 1.232 400 F CB 0.787 39.825 39.000 0.064 0.000 1.175 400 F HN 0.049 nan 8.300 nan 0.000 0.569 401 Q N 1.602 121.555 119.800 0.255 0.000 2.274 401 Q HA 0.341 4.680 4.340 -0.001 0.000 0.260 401 Q C -0.409 175.707 176.000 0.193 0.000 0.974 401 Q CA -0.857 55.055 55.803 0.181 0.000 0.876 401 Q CB 1.707 30.525 28.738 0.133 0.000 1.297 401 Q HN 0.731 nan 8.270 nan 0.000 0.446 402 S N 1.399 117.203 115.700 0.172 0.000 2.579 402 S HA 0.357 4.826 4.470 -0.001 0.000 0.275 402 S C -2.216 172.495 174.600 0.185 0.000 1.345 402 S CA -0.922 57.385 58.200 0.178 0.000 1.031 402 S CB -0.221 63.077 63.200 0.164 0.000 0.892 402 S HN 0.323 nan 8.310 nan 0.000 0.529 403 P HA 0.236 nan 4.420 nan 0.000 0.271 403 P C -0.236 177.225 177.300 0.269 0.000 1.216 403 P CA -0.183 63.044 63.100 0.211 0.000 0.776 403 P CB 0.198 31.942 31.700 0.073 0.000 0.881 404 T N 3.041 117.731 114.554 0.227 0.000 2.932 404 T HA 0.158 4.507 4.350 -0.001 0.000 0.312 404 T C 0.661 175.456 174.700 0.158 0.000 1.071 404 T CA 0.255 62.422 62.100 0.111 0.000 1.128 404 T CB -0.084 68.783 68.868 -0.002 0.000 0.984 404 T HN 0.170 nan 8.240 nan 0.000 0.549 405 I N 2.786 123.336 120.570 -0.032 0.000 2.331 405 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 405 I C -0.567 175.212 176.117 -0.563 0.000 0.998 405 I CA -0.592 60.631 61.300 -0.127 0.000 1.267 405 I CB 0.518 38.406 38.000 -0.186 0.000 1.386 405 I HN 0.545 nan 8.210 nan 0.000 0.476 406 Y N 5.093 125.238 120.300 -0.259 0.000 2.567 406 Y HA 0.587 5.136 4.550 -0.001 0.000 0.333 406 Y C -0.747 174.779 175.900 -0.623 0.000 1.106 406 Y CA -0.930 56.927 58.100 -0.405 0.000 1.157 406 Y CB 1.019 39.398 38.460 -0.135 0.000 1.277 406 Y HN 0.301 nan 8.280 nan 0.000 0.490 407 Y N 0.051 120.420 120.300 0.116 0.000 2.393 407 Y HA 0.606 5.156 4.550 -0.001 0.000 0.341 407 Y C -0.484 175.423 175.900 0.011 0.000 0.988 407 Y CA -1.157 56.946 58.100 0.004 0.000 1.078 407 Y CB 1.805 40.251 38.460 -0.024 0.000 1.203 407 Y HN 0.376 nan 8.280 nan 0.000 0.453 408 V N 4.115 124.100 119.914 0.119 0.000 2.628 408 V HA 0.586 4.706 4.120 -0.001 0.000 0.306 408 V C -1.206 174.920 176.094 0.054 0.000 1.045 408 V CA -0.931 61.412 62.300 0.071 0.000 0.905 408 V CB 2.065 33.907 31.823 0.031 0.000 0.997 408 V HN 0.613 nan 8.190 nan 0.000 0.436 409 V N 6.936 126.872 119.914 0.036 0.000 2.353 409 V HA 0.461 4.580 4.120 -0.001 0.000 0.264 409 V C 0.716 176.819 176.094 0.014 0.000 1.049 409 V CA 0.363 62.675 62.300 0.019 0.000 0.896 409 V CB 1.090 32.918 31.823 0.007 0.000 1.025 409 V HN 1.111 nan 8.190 nan 0.000 0.475 410 S N 0.000 115.708 115.700 0.014 0.000 2.498 410 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 410 S CA 0.000 58.207 58.200 0.012 0.000 1.107 410 S CB 0.000 63.208 63.200 0.014 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517