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 3l9c_1_A DATA FIRST_RESID -23 DATA SEQUENCE SSGLVPRXXX XXXXXXXXXX XXXSMKIVVP VMPQNIEEAN QLDLTRIDST DATA SEQUENCE DIIEWRADYL VKDDILTVAP AIFEKFSGHE VIFTLRTEKE GGNISLSNED DATA SEQUENCE YLAIIRDIAA LYQPDYIDFE YFSYRDVLEE MYDFSNLILS YHNFEETPEN DATA SEQUENCE LMEVFSELTA LAPRVVKIAV MPKNEQDVLD LMNYTRGFKT LNPNQEYVTM DATA SEQUENCE SMSKLGRISR LAADLIGSSW TFASLXXXXX XXQISLADMR KIKEVLDAN 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 -23 S HA 0.000 nan 4.470 nan 0.000 0.327 -23 S C 0.000 174.562 174.600 -0.063 0.000 1.055 -23 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 -23 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 -22 S N 1.544 117.210 115.700 -0.055 0.000 2.560 -22 S HA 0.539 4.984 4.470 -0.041 0.000 0.284 -22 S C 0.629 175.180 174.600 -0.081 0.000 1.327 -22 S CA 0.219 58.385 58.200 -0.057 0.000 1.055 -22 S CB -0.130 63.044 63.200 -0.045 0.000 0.868 -22 S HN 1.024 nan 8.310 nan 0.000 0.506 -21 G N 2.607 111.347 108.800 -0.099 0.000 2.547 -21 G HA2 0.395 4.330 3.960 -0.041 0.000 0.291 -21 G HA3 0.395 4.330 3.960 -0.041 0.000 0.291 -21 G C 0.806 175.614 174.900 -0.153 0.000 1.211 -21 G CA -0.755 44.255 45.100 -0.151 0.000 0.950 -21 G HN 0.767 nan 8.290 nan 0.000 0.504 -20 L N -0.772 120.332 121.223 -0.198 0.000 2.353 -20 L HA 0.009 4.324 4.340 -0.041 0.000 0.220 -20 L C 0.397 177.168 176.870 -0.165 0.000 1.133 -20 L CA 0.465 55.202 54.840 -0.172 0.000 0.798 -20 L CB -0.332 41.615 42.059 -0.187 0.000 0.922 -20 L HN 0.049 nan 8.230 nan 0.000 0.445 -19 V N 0.138 119.926 119.914 -0.209 0.000 2.326 -19 V HA 0.310 4.405 4.120 -0.041 0.000 0.281 -19 V C -2.012 174.060 176.094 -0.037 0.000 1.015 -19 V CA -1.656 60.575 62.300 -0.115 0.000 0.823 -19 V CB 0.967 32.716 31.823 -0.123 0.000 1.009 -19 V HN -0.029 nan 8.190 nan 0.000 0.436 -18 P HA 0.443 nan 4.420 nan 0.000 0.270 -18 P C 0.442 177.763 177.300 0.035 0.000 1.227 -18 P CA 0.782 63.883 63.100 0.001 0.000 0.788 -18 P CB 0.300 31.999 31.700 -0.001 0.000 0.926 1 M N 3.215 122.880 119.600 0.108 0.000 2.251 1 M HA 0.228 4.683 4.480 -0.041 0.000 0.343 1 M C -0.780 175.604 176.300 0.140 0.000 1.245 1 M CA 0.697 56.085 55.300 0.146 0.000 1.061 1 M CB -0.225 32.457 32.600 0.137 0.000 1.723 1 M HN 0.663 nan 8.290 nan 0.000 0.449 2 K N 4.887 125.404 120.400 0.195 0.000 2.095 2 K HA 0.630 4.926 4.320 -0.041 0.000 0.252 2 K C -0.819 175.790 176.600 0.014 0.000 0.977 2 K CA -0.649 55.687 56.287 0.082 0.000 0.900 2 K CB 1.533 34.053 32.500 0.033 0.000 1.060 2 K HN 0.701 nan 8.250 nan 0.000 0.449 3 I N 1.995 122.519 120.570 -0.078 0.000 2.336 3 I HA 0.179 4.324 4.170 -0.041 0.000 0.292 3 I C -0.507 175.441 176.117 -0.283 0.000 0.991 3 I CA -1.049 60.182 61.300 -0.114 0.000 1.227 3 I CB 1.615 39.576 38.000 -0.064 0.000 1.366 3 I HN 0.152 nan 8.210 nan 0.000 0.466 4 V N 7.362 127.023 119.914 -0.422 0.000 2.439 4 V HA 0.310 4.405 4.120 -0.041 0.000 0.282 4 V C 0.028 175.818 176.094 -0.508 0.000 1.039 4 V CA -0.579 61.318 62.300 -0.671 0.000 0.913 4 V CB 1.791 32.862 31.823 -1.254 0.000 0.983 4 V HN 0.402 nan 8.190 nan 0.000 0.460 5 V N 7.736 127.411 119.914 -0.399 0.000 2.350 5 V HA 0.368 4.463 4.120 -0.041 0.000 0.285 5 V C -2.431 173.506 176.094 -0.261 0.000 1.014 5 V CA -1.892 60.249 62.300 -0.265 0.000 0.831 5 V CB 1.754 33.444 31.823 -0.222 0.000 1.000 5 V HN 0.741 nan 8.190 nan 0.000 0.433 6 P HA 0.331 nan 4.420 nan 0.000 0.279 6 P C -0.783 176.440 177.300 -0.129 0.000 1.239 6 P CA -0.130 62.909 63.100 -0.103 0.000 0.789 6 P CB 1.157 32.870 31.700 0.023 0.000 0.933 7 V N 0.275 120.111 119.914 -0.130 0.000 2.656 7 V HA 0.676 4.771 4.120 -0.041 0.000 0.307 7 V C -0.231 175.815 176.094 -0.079 0.000 1.051 7 V CA -0.864 61.373 62.300 -0.106 0.000 0.893 7 V CB 1.969 33.732 31.823 -0.100 0.000 0.999 7 V HN 0.325 nan 8.190 nan 0.000 0.426 8 M N 5.276 124.764 119.600 -0.186 0.000 3.200 8 M HA 0.378 4.833 4.480 -0.041 0.000 0.335 8 M C -2.656 173.544 176.300 -0.166 0.000 1.446 8 M CA -1.070 53.992 55.300 -0.397 0.000 0.691 8 M CB 1.454 33.341 32.600 -1.190 0.000 1.409 8 M HN 0.566 nan 8.290 nan 0.000 0.488 9 P HA 0.044 nan 4.420 nan 0.000 0.269 9 P C -0.563 176.819 177.300 0.136 0.000 1.209 9 P CA 0.254 63.386 63.100 0.054 0.000 0.776 9 P CB 0.845 32.565 31.700 0.034 0.000 0.876 10 Q N 1.226 121.097 119.800 0.118 0.000 2.282 10 Q HA 0.107 4.422 4.340 -0.041 0.000 0.206 10 Q C -0.027 176.042 176.000 0.116 0.000 0.878 10 Q CA 0.103 55.995 55.803 0.148 0.000 0.944 10 Q CB 0.041 28.861 28.738 0.136 0.000 1.100 10 Q HN 0.635 nan 8.270 nan 0.000 0.509 11 N N -1.846 116.910 118.700 0.094 0.000 3.227 11 N HA 0.101 4.816 4.740 -0.041 0.000 0.241 11 N C -0.200 175.338 175.510 0.047 0.000 1.480 11 N CA -0.712 52.383 53.050 0.075 0.000 0.886 11 N CB 0.078 38.597 38.487 0.054 0.000 1.406 11 N HN -0.073 nan 8.380 nan 0.000 0.514 12 I N -0.175 120.415 120.570 0.035 0.000 2.394 12 I HA -0.145 4.000 4.170 -0.041 0.000 0.251 12 I C 1.257 177.362 176.117 -0.020 0.000 1.136 12 I CA 1.526 62.827 61.300 0.003 0.000 1.425 12 I CB 0.029 38.035 38.000 0.009 0.000 1.079 12 I HN 0.600 nan 8.210 nan 0.000 0.425 13 E N 0.883 121.078 120.200 -0.008 0.000 2.051 13 E HA -0.241 4.085 4.350 -0.041 0.000 0.192 13 E C 2.041 178.625 176.600 -0.027 0.000 0.991 13 E CA 1.458 57.847 56.400 -0.017 0.000 0.799 13 E CB -0.185 29.512 29.700 -0.006 0.000 0.748 13 E HN 0.508 nan 8.360 nan 0.000 0.449 14 E N 0.252 120.444 120.200 -0.014 0.000 2.077 14 E HA -0.207 4.118 4.350 -0.041 0.000 0.193 14 E C 2.076 178.649 176.600 -0.046 0.000 0.989 14 E CA 0.944 57.333 56.400 -0.019 0.000 0.800 14 E CB -0.195 29.507 29.700 0.004 0.000 0.746 14 E HN 0.273 nan 8.360 nan 0.000 0.452 15 A N 1.693 124.477 122.820 -0.059 0.000 1.883 15 A HA -0.238 4.057 4.320 -0.041 0.000 0.217 15 A C 1.770 179.260 177.584 -0.157 0.000 1.186 15 A CA 1.858 53.823 52.037 -0.120 0.000 0.624 15 A CB -0.736 18.167 19.000 -0.160 0.000 0.822 15 A HN 0.218 nan 8.150 nan 0.000 0.444 16 N N -0.757 117.867 118.700 -0.127 0.000 2.512 16 N HA -0.075 4.640 4.740 -0.041 0.000 0.183 16 N C 1.479 176.915 175.510 -0.122 0.000 1.073 16 N CA 0.782 53.751 53.050 -0.135 0.000 0.911 16 N CB -0.038 38.391 38.487 -0.097 0.000 0.964 16 N HN 0.636 nan 8.380 nan 0.000 0.447 17 Q N 0.112 119.854 119.800 -0.097 0.000 2.319 17 Q HA 0.186 4.501 4.340 -0.041 0.000 0.202 17 Q C -0.286 175.664 176.000 -0.082 0.000 0.896 17 Q CA -0.139 55.617 55.803 -0.077 0.000 0.942 17 Q CB 0.532 29.241 28.738 -0.049 0.000 1.083 17 Q HN 0.351 nan 8.270 nan 0.000 0.510 18 L N 2.065 123.224 121.223 -0.107 0.000 2.540 18 L HA -0.038 4.277 4.340 -0.041 0.000 0.276 18 L C 0.169 176.980 176.870 -0.099 0.000 1.212 18 L CA -0.029 54.761 54.840 -0.083 0.000 0.893 18 L CB 0.163 42.183 42.059 -0.066 0.000 1.138 18 L HN 0.042 nan 8.230 nan 0.000 0.491 19 D N 3.410 123.781 120.400 -0.048 0.000 2.313 19 D HA 0.252 4.867 4.640 -0.041 0.000 0.239 19 D C 0.329 176.614 176.300 -0.026 0.000 1.142 19 D CA -0.374 53.600 54.000 -0.044 0.000 0.847 19 D CB 1.315 42.099 40.800 -0.026 0.000 1.082 19 D HN 0.226 nan 8.370 nan 0.000 0.480 20 L N 2.836 124.034 121.223 -0.043 0.000 2.592 20 L HA 0.143 4.459 4.340 -0.041 0.000 0.227 20 L C 2.191 179.069 176.870 0.014 0.000 1.127 20 L CA 0.200 55.035 54.840 -0.009 0.000 0.884 20 L CB -0.650 41.394 42.059 -0.025 0.000 1.065 20 L HN 0.326 nan 8.230 nan 0.000 0.457 21 T N -0.078 114.476 114.554 0.000 0.000 2.833 21 T HA -0.184 4.141 4.350 -0.041 0.000 0.269 21 T C 2.345 177.052 174.700 0.013 0.000 1.054 21 T CA 1.982 64.085 62.100 0.006 0.000 1.135 21 T CB -0.195 68.671 68.868 -0.003 0.000 0.869 21 T HN 0.581 nan 8.240 nan 0.000 0.466 22 R N 0.464 120.969 120.500 0.009 0.000 2.290 22 R HA 0.356 4.671 4.340 -0.041 0.000 0.197 22 R C 0.804 177.112 176.300 0.013 0.000 0.913 22 R CA 0.229 56.334 56.100 0.008 0.000 1.040 22 R CB -0.354 29.946 30.300 -0.000 0.000 0.992 22 R HN 0.322 nan 8.270 nan 0.000 0.500 23 I N 2.881 123.464 120.570 0.021 0.000 2.428 23 I HA 0.232 4.377 4.170 -0.041 0.000 0.289 23 I C -0.296 175.883 176.117 0.104 0.000 1.019 23 I CA -1.393 59.925 61.300 0.030 0.000 1.351 23 I CB 1.123 39.106 38.000 -0.028 0.000 1.412 23 I HN 0.522 nan 8.210 nan 0.000 0.513 24 D N 2.439 122.905 120.400 0.110 0.000 2.384 24 D HA 0.244 4.860 4.640 -0.041 0.000 0.250 24 D C 0.939 177.344 176.300 0.175 0.000 1.029 24 D CA -0.561 53.510 54.000 0.117 0.000 0.990 24 D CB 1.120 41.953 40.800 0.054 0.000 1.175 24 D HN 0.454 nan 8.370 nan 0.000 0.532 25 S N -0.917 114.816 115.700 0.054 0.000 2.474 25 S HA -0.172 4.273 4.470 -0.041 0.000 0.235 25 S C 1.640 176.218 174.600 -0.037 0.000 0.997 25 S CA 1.243 59.393 58.200 -0.083 0.000 0.949 25 S CB -1.130 62.010 63.200 -0.100 0.000 0.766 25 S HN 0.704 nan 8.310 nan 0.000 0.517 26 T N -1.868 112.699 114.554 0.021 0.000 3.060 26 T HA 0.187 4.512 4.350 -0.041 0.000 0.249 26 T C -0.072 174.634 174.700 0.010 0.000 1.079 26 T CA -0.381 61.728 62.100 0.016 0.000 1.013 26 T CB -0.322 68.555 68.868 0.015 0.000 0.975 26 T HN 0.142 nan 8.240 nan 0.000 0.518 27 D N 1.707 122.133 120.400 0.044 0.000 2.382 27 D HA 0.332 4.947 4.640 -0.041 0.000 0.245 27 D C 0.046 176.312 176.300 -0.056 0.000 1.120 27 D CA -0.228 53.753 54.000 -0.032 0.000 0.890 27 D CB 0.990 41.767 40.800 -0.038 0.000 1.201 27 D HN 0.393 nan 8.370 nan 0.000 0.433 28 I N 2.493 122.919 120.570 -0.240 0.000 2.396 28 I HA 0.164 4.309 4.170 -0.041 0.000 0.292 28 I C 0.205 176.100 176.117 -0.371 0.000 0.999 28 I CA -0.731 60.380 61.300 -0.314 0.000 1.310 28 I CB 1.136 38.772 38.000 -0.607 0.000 1.404 28 I HN 0.048 nan 8.210 nan 0.000 0.496 29 I N 5.670 126.029 120.570 -0.351 0.000 2.331 29 I HA 0.219 4.364 4.170 -0.041 0.000 0.292 29 I C 0.272 176.174 176.117 -0.358 0.000 0.998 29 I CA -0.175 60.823 61.300 -0.503 0.000 1.267 29 I CB 1.160 38.623 38.000 -0.895 0.000 1.386 29 I HN 0.672 nan 8.210 nan 0.000 0.476 30 E N 6.684 126.698 120.200 -0.310 0.000 2.081 30 E HA 0.085 4.410 4.350 -0.041 0.000 0.276 30 E C -1.286 175.293 176.600 -0.035 0.000 0.950 30 E CA -0.713 55.610 56.400 -0.129 0.000 0.776 30 E CB 0.976 30.628 29.700 -0.080 0.000 1.094 30 E HN 0.485 nan 8.360 nan 0.000 0.402 31 W N 6.893 128.081 121.300 -0.186 0.000 2.481 31 W HA 0.181 4.816 4.660 -0.042 0.000 0.320 31 W C -0.516 175.926 176.519 -0.128 0.000 1.209 31 W CA -1.224 56.022 57.345 -0.165 0.000 1.400 31 W CB 0.479 29.861 29.460 -0.131 0.000 1.361 31 W HN 0.424 nan 8.180 nan 0.000 0.456 32 R N 5.705 126.204 120.500 -0.003 0.000 2.893 32 R HA 0.177 4.492 4.340 -0.041 0.000 0.243 32 R C 1.072 177.202 176.300 -0.283 0.000 1.481 32 R CA 0.340 56.360 56.100 -0.134 0.000 1.250 32 R CB -0.106 30.208 30.300 0.022 0.000 1.213 32 R HN 0.659 nan 8.270 nan 0.000 0.609 33 A N 2.341 124.659 122.820 -0.835 0.000 2.168 33 A HA -0.127 4.168 4.320 -0.041 0.000 0.215 33 A C 1.452 178.857 177.584 -0.298 0.000 1.152 33 A CA 0.992 52.494 52.037 -0.892 0.000 0.716 33 A CB -0.064 18.085 19.000 -1.417 0.000 0.794 33 A HN 0.633 nan 8.150 nan 0.000 0.465 34 D N -1.486 118.795 120.400 -0.198 0.000 2.378 34 D HA -0.182 4.433 4.640 -0.041 0.000 0.222 34 D C 0.947 177.220 176.300 -0.045 0.000 0.980 34 D CA 0.600 54.537 54.000 -0.105 0.000 0.907 34 D CB -0.453 40.273 40.800 -0.124 0.000 0.899 34 D HN 0.627 nan 8.370 nan 0.000 0.527 35 Y N 0.619 120.873 120.300 -0.076 0.000 2.578 35 Y HA 0.169 4.693 4.550 -0.042 0.000 0.297 35 Y C 1.021 176.933 175.900 0.020 0.000 1.176 35 Y CA 0.056 58.148 58.100 -0.013 0.000 1.315 35 Y CB 0.184 38.658 38.460 0.024 0.000 1.031 35 Y HN -0.103 nan 8.280 nan 0.000 0.524 36 L N -0.923 120.379 121.223 0.131 0.000 2.333 36 L HA 0.412 4.727 4.340 -0.041 0.000 0.269 36 L C -0.208 176.696 176.870 0.057 0.000 1.010 36 L CA -1.132 53.778 54.840 0.116 0.000 0.818 36 L CB 1.796 43.956 42.059 0.168 0.000 1.306 36 L HN -0.349 nan 8.230 nan 0.000 0.430 37 V N 2.157 122.105 119.914 0.057 0.000 2.924 37 V HA -0.010 4.085 4.120 -0.041 0.000 0.305 37 V C 1.429 177.555 176.094 0.053 0.000 1.073 37 V CA 0.262 62.585 62.300 0.039 0.000 1.098 37 V CB 1.304 33.148 31.823 0.037 0.000 1.000 37 V HN 0.867 nan 8.190 nan 0.000 0.484 38 K N 2.527 122.952 120.400 0.042 0.000 2.059 38 K HA -0.207 4.088 4.320 -0.041 0.000 0.212 38 K C 1.230 177.871 176.600 0.069 0.000 1.050 38 K CA 2.553 58.871 56.287 0.052 0.000 0.927 38 K CB -0.110 32.417 32.500 0.045 0.000 0.714 38 K HN 0.862 nan 8.250 nan 0.000 0.447 39 D N 0.509 120.946 120.400 0.063 0.000 2.378 39 D HA -0.073 4.542 4.640 -0.041 0.000 0.227 39 D C 0.538 176.890 176.300 0.086 0.000 1.012 39 D CA 0.743 54.784 54.000 0.068 0.000 0.905 39 D CB 0.110 40.942 40.800 0.053 0.000 0.895 39 D HN 0.284 nan 8.370 nan 0.000 0.532 40 D N -0.585 119.876 120.400 0.101 0.000 2.379 40 D HA 0.131 4.746 4.640 -0.041 0.000 0.208 40 D C 2.129 178.541 176.300 0.187 0.000 1.065 40 D CA -0.140 53.937 54.000 0.127 0.000 0.848 40 D CB 0.496 41.368 40.800 0.120 0.000 0.949 40 D HN 0.227 nan 8.370 nan 0.000 0.509 41 I N 0.469 121.153 120.570 0.191 0.000 2.142 41 I HA -0.218 3.927 4.170 -0.041 0.000 0.240 41 I C 2.223 178.548 176.117 0.347 0.000 1.078 41 I CA 0.924 62.390 61.300 0.276 0.000 1.343 41 I CB -0.089 38.027 38.000 0.193 0.000 1.046 41 I HN -0.034 nan 8.210 nan 0.000 0.405 42 L N 0.342 121.714 121.223 0.247 0.000 2.141 42 L HA -0.177 4.138 4.340 -0.041 0.000 0.209 42 L C 2.795 179.806 176.870 0.234 0.000 1.094 42 L CA 1.824 56.816 54.840 0.253 0.000 0.763 42 L CB -0.948 41.218 42.059 0.177 0.000 0.908 42 L HN 0.474 nan 8.230 nan 0.000 0.437 43 T N -3.941 110.725 114.554 0.186 0.000 2.904 43 T HA -0.064 4.261 4.350 -0.041 0.000 0.267 43 T C 1.672 176.449 174.700 0.128 0.000 1.059 43 T CA 0.883 63.068 62.100 0.141 0.000 1.137 43 T CB -0.325 68.607 68.868 0.106 0.000 0.879 43 T HN 0.102 nan 8.240 nan 0.000 0.467 44 V N 1.554 121.571 119.914 0.171 0.000 2.878 44 V HA 0.209 4.304 4.120 -0.041 0.000 0.250 44 V C 3.188 179.258 176.094 -0.041 0.000 1.075 44 V CA 0.810 63.169 62.300 0.098 0.000 1.096 44 V CB -1.112 30.832 31.823 0.203 0.000 0.724 44 V HN 0.636 nan 8.190 nan 0.000 0.467 45 A N 1.100 123.985 122.820 0.109 0.000 1.927 45 A HA -0.180 4.115 4.320 -0.041 0.000 0.220 45 A C 0.483 177.885 177.584 -0.303 0.000 1.185 45 A CA 2.333 54.319 52.037 -0.086 0.000 0.639 45 A CB -1.906 17.226 19.000 0.220 0.000 0.820 45 A HN 0.534 nan 8.150 nan 0.000 0.451 46 P HA -0.118 nan 4.420 nan 0.000 0.216 46 P C 1.690 178.943 177.300 -0.080 0.000 1.150 46 P CA 1.924 65.021 63.100 -0.005 0.000 0.837 46 P CB -0.132 31.643 31.700 0.125 0.000 0.786 47 A N -0.482 122.253 122.820 -0.143 0.000 1.898 47 A HA -0.150 4.145 4.320 -0.041 0.000 0.216 47 A C 2.156 179.550 177.584 -0.316 0.000 1.181 47 A CA 1.258 53.181 52.037 -0.190 0.000 0.620 47 A CB -1.466 17.431 19.000 -0.171 0.000 0.819 47 A HN 0.020 nan 8.150 nan 0.000 0.442 48 I N -1.203 119.062 120.570 -0.507 0.000 2.163 48 I HA -0.212 3.933 4.170 -0.041 0.000 0.243 48 I C 2.181 177.990 176.117 -0.512 0.000 1.085 48 I CA 1.608 62.488 61.300 -0.699 0.000 1.347 48 I CB -1.422 35.688 38.000 -1.484 0.000 1.044 48 I HN 0.319 nan 8.210 nan 0.000 0.408 49 F N 0.625 120.394 119.950 -0.302 0.000 2.456 49 F HA -0.049 4.453 4.527 -0.042 0.000 0.298 49 F C 2.523 178.281 175.800 -0.070 0.000 1.104 49 F CA 0.609 58.523 58.000 -0.142 0.000 1.435 49 F CB -0.301 38.575 39.000 -0.207 0.000 1.078 49 F HN 0.050 nan 8.300 nan 0.000 0.546 50 E N 0.812 121.021 120.200 0.014 0.000 2.046 50 E HA -0.176 4.150 4.350 -0.041 0.000 0.190 50 E C 2.174 178.705 176.600 -0.115 0.000 0.982 50 E CA 0.861 57.250 56.400 -0.019 0.000 0.800 50 E CB -0.097 29.580 29.700 -0.039 0.000 0.756 50 E HN 0.183 nan 8.360 nan 0.000 0.449 51 K N -0.160 120.076 120.400 -0.274 0.000 2.063 51 K HA -0.119 4.176 4.320 -0.041 0.000 0.208 51 K C 1.173 177.433 176.600 -0.565 0.000 1.048 51 K CA 1.287 57.259 56.287 -0.525 0.000 0.928 51 K CB -0.371 31.615 32.500 -0.857 0.000 0.713 51 K HN 0.023 nan 8.250 nan 0.000 0.442 52 F N 1.385 121.280 119.950 -0.091 0.000 2.730 52 F HA 0.280 4.783 4.527 -0.041 0.000 0.295 52 F C 0.084 175.949 175.800 0.109 0.000 1.143 52 F CA -0.564 57.431 58.000 -0.009 0.000 1.367 52 F CB -0.395 38.524 39.000 -0.136 0.000 0.970 52 F HN -0.087 nan 8.300 nan 0.000 0.514 53 S N -0.322 115.488 115.700 0.183 0.000 2.560 53 S HA 0.405 4.850 4.470 -0.041 0.000 0.284 53 S C 1.419 176.104 174.600 0.142 0.000 1.327 53 S CA 0.191 58.486 58.200 0.159 0.000 1.055 53 S CB 1.049 64.303 63.200 0.090 0.000 0.868 53 S HN 0.888 nan 8.310 nan 0.000 0.506 54 G N 1.453 110.305 108.800 0.088 0.000 2.179 54 G HA2 -0.215 3.720 3.960 -0.041 0.000 0.260 54 G HA3 -0.215 3.720 3.960 -0.041 0.000 0.260 54 G C -0.129 174.684 174.900 -0.145 0.000 0.977 54 G CA 0.512 45.596 45.100 -0.026 0.000 0.641 54 G HN 1.038 nan 8.290 nan 0.000 0.533 55 H N 0.212 119.339 119.070 0.096 0.000 2.621 55 H HA 0.603 5.134 4.556 -0.042 0.000 0.360 55 H C 0.010 175.379 175.328 0.068 0.000 1.163 55 H CA -0.687 55.404 56.048 0.071 0.000 1.194 55 H CB 1.159 30.972 29.762 0.084 0.000 1.649 55 H HN 0.285 nan 8.280 nan 0.000 0.532 56 E N 1.207 121.503 120.200 0.159 0.000 2.384 56 E HA 0.239 4.564 4.350 -0.041 0.000 0.266 56 E C -0.798 175.873 176.600 0.118 0.000 1.012 56 E CA -0.162 56.319 56.400 0.135 0.000 0.901 56 E CB 0.914 30.696 29.700 0.136 0.000 0.967 56 E HN 0.153 nan 8.360 nan 0.000 0.435 57 V N 5.033 125.055 119.914 0.179 0.000 2.588 57 V HA 0.352 4.447 4.120 -0.041 0.000 0.304 57 V C -0.213 176.060 176.094 0.298 0.000 1.042 57 V CA -0.691 61.708 62.300 0.165 0.000 0.877 57 V CB 1.658 33.613 31.823 0.221 0.000 0.996 57 V HN 0.522 nan 8.190 nan 0.000 0.425 58 I N 4.556 125.261 120.570 0.226 0.000 2.331 58 I HA 0.360 4.506 4.170 -0.041 0.000 0.292 58 I C -0.668 175.656 176.117 0.345 0.000 0.998 58 I CA -0.301 61.192 61.300 0.321 0.000 1.267 58 I CB 1.152 39.268 38.000 0.193 0.000 1.386 58 I HN 0.549 nan 8.210 nan 0.000 0.476 59 F N 6.151 126.262 119.950 0.268 0.000 2.404 59 F HA 0.426 4.928 4.527 -0.041 0.000 0.358 59 F C -0.139 175.706 175.800 0.074 0.000 1.120 59 F CA -0.082 58.033 58.000 0.191 0.000 1.144 59 F CB 0.781 39.933 39.000 0.254 0.000 1.133 59 F HN 0.315 nan 8.300 nan 0.000 0.495 60 T N 7.960 122.128 114.554 -0.643 0.000 2.809 60 T HA 0.400 4.725 4.350 -0.041 0.000 0.284 60 T C -0.957 173.337 174.700 -0.676 0.000 0.992 60 T CA -0.479 61.339 62.100 -0.471 0.000 0.957 60 T CB 1.099 69.883 68.868 -0.140 0.000 0.942 60 T HN 0.281 nan 8.240 nan 0.000 0.439 61 L N 3.940 124.871 121.223 -0.486 0.000 2.321 61 L HA 0.466 4.781 4.340 -0.041 0.000 0.272 61 L C 0.246 177.076 176.870 -0.067 0.000 1.050 61 L CA -0.592 54.078 54.840 -0.283 0.000 0.893 61 L CB 0.353 42.319 42.059 -0.155 0.000 1.272 61 L HN 0.434 nan 8.230 nan 0.000 0.435 62 R N 1.656 122.094 120.500 -0.104 0.000 2.234 62 R HA 0.425 4.740 4.340 -0.041 0.000 0.324 62 R C 0.276 176.522 176.300 -0.091 0.000 1.054 62 R CA -0.093 55.952 56.100 -0.091 0.000 0.912 62 R CB 0.558 30.776 30.300 -0.136 0.000 1.030 62 R HN 0.658 nan 8.270 nan 0.000 0.455 63 T N 0.148 114.663 114.554 -0.065 0.000 2.874 63 T HA 0.167 4.492 4.350 -0.041 0.000 0.281 63 T C 0.844 175.466 174.700 -0.129 0.000 0.994 63 T CA -0.537 61.516 62.100 -0.078 0.000 1.015 63 T CB 1.056 69.884 68.868 -0.066 0.000 1.028 63 T HN 0.698 nan 8.240 nan 0.000 0.523 64 E N 0.093 120.214 120.200 -0.132 0.000 2.204 64 E HA -0.123 4.202 4.350 -0.041 0.000 0.195 64 E C 2.215 178.724 176.600 -0.153 0.000 0.990 64 E CA 0.735 57.041 56.400 -0.156 0.000 0.821 64 E CB -0.028 29.592 29.700 -0.132 0.000 0.750 64 E HN 0.470 nan 8.360 nan 0.000 0.477 65 K N 0.541 120.866 120.400 -0.125 0.000 2.283 65 K HA -0.076 4.219 4.320 -0.041 0.000 0.202 65 K C 0.949 177.507 176.600 -0.070 0.000 1.048 65 K CA 0.878 57.107 56.287 -0.097 0.000 0.948 65 K CB -0.093 32.351 32.500 -0.095 0.000 0.742 65 K HN 0.298 nan 8.250 nan 0.000 0.458 66 E N -1.143 119.005 120.200 -0.087 0.000 3.385 66 E HA 0.284 4.609 4.350 -0.041 0.000 0.206 66 E C 0.335 176.802 176.600 -0.221 0.000 0.997 66 E CA 0.153 56.533 56.400 -0.033 0.000 1.278 66 E CB 1.012 30.763 29.700 0.085 0.000 1.165 66 E HN 0.410 nan 8.360 nan 0.000 0.452 67 G N 0.695 109.210 108.800 -0.475 0.000 2.159 67 G HA2 -0.260 3.675 3.960 -0.041 0.000 0.256 67 G HA3 -0.260 3.675 3.960 -0.041 0.000 0.256 67 G C 0.528 175.156 174.900 -0.454 0.000 0.977 67 G CA -0.115 44.492 45.100 -0.821 0.000 0.652 67 G HN 0.517 nan 8.290 nan 0.000 0.531 68 G N -0.843 107.774 108.800 -0.305 0.000 2.537 68 G HA2 0.535 4.471 3.960 -0.041 0.000 0.297 68 G HA3 0.535 4.471 3.960 -0.041 0.000 0.297 68 G C 0.315 175.058 174.900 -0.260 0.000 1.310 68 G CA -0.073 44.882 45.100 -0.242 0.000 1.027 68 G HN 0.317 nan 8.290 nan 0.000 0.505 69 N N -1.356 117.180 118.700 -0.273 0.000 2.235 69 N HA 0.333 5.048 4.740 -0.041 0.000 0.231 69 N C -0.464 174.935 175.510 -0.185 0.000 1.177 69 N CA -0.070 52.806 53.050 -0.290 0.000 0.874 69 N CB 0.940 39.130 38.487 -0.495 0.000 1.097 69 N HN 0.293 nan 8.380 nan 0.000 0.518 70 I N -0.213 120.277 120.570 -0.134 0.000 2.894 70 I HA 0.378 4.523 4.170 -0.041 0.000 0.302 70 I C -1.173 174.912 176.117 -0.053 0.000 1.188 70 I CA -0.631 60.623 61.300 -0.078 0.000 1.014 70 I CB 2.109 40.078 38.000 -0.053 0.000 1.242 70 I HN -0.168 nan 8.210 nan 0.000 0.430 71 S N 6.400 122.082 115.700 -0.030 0.000 2.502 71 S HA 0.756 5.201 4.470 -0.041 0.000 0.304 71 S C -0.983 173.635 174.600 0.029 0.000 1.097 71 S CA -0.530 57.662 58.200 -0.015 0.000 1.045 71 S CB 1.520 64.698 63.200 -0.036 0.000 1.019 71 S HN 0.354 nan 8.310 nan 0.000 0.481 72 L N 2.249 123.520 121.223 0.079 0.000 2.445 72 L HA 0.515 4.830 4.340 -0.041 0.000 0.262 72 L C 0.311 177.277 176.870 0.159 0.000 0.974 72 L CA -0.806 54.108 54.840 0.123 0.000 0.822 72 L CB 2.377 44.542 42.059 0.176 0.000 1.339 72 L HN 0.735 nan 8.230 nan 0.000 0.409 73 S N 0.383 116.155 115.700 0.121 0.000 2.589 73 S HA 0.130 4.575 4.470 -0.041 0.000 0.265 73 S C 0.840 175.563 174.600 0.206 0.000 1.342 73 S CA -0.495 57.781 58.200 0.126 0.000 1.005 73 S CB 0.720 63.967 63.200 0.078 0.000 0.909 73 S HN 0.658 nan 8.310 nan 0.000 0.555 74 N N 1.790 120.619 118.700 0.216 0.000 2.060 74 N HA -0.158 4.557 4.740 -0.041 0.000 0.195 74 N C 1.516 177.109 175.510 0.139 0.000 1.028 74 N CA 2.032 55.218 53.050 0.228 0.000 0.861 74 N CB -0.801 37.794 38.487 0.179 0.000 1.029 74 N HN 0.759 nan 8.380 nan 0.000 0.428 75 E N 0.533 120.795 120.200 0.102 0.000 2.051 75 E HA -0.106 4.220 4.350 -0.041 0.000 0.192 75 E C 1.399 178.036 176.600 0.061 0.000 0.991 75 E CA 1.064 57.507 56.400 0.072 0.000 0.799 75 E CB -0.242 29.492 29.700 0.057 0.000 0.748 75 E HN 0.350 nan 8.360 nan 0.000 0.449 76 D N -0.859 119.584 120.400 0.073 0.000 2.149 76 D HA -0.126 4.489 4.640 -0.041 0.000 0.201 76 D C 1.718 178.048 176.300 0.050 0.000 0.972 76 D CA 0.653 54.689 54.000 0.060 0.000 0.835 76 D CB -0.323 40.518 40.800 0.068 0.000 0.966 76 D HN 0.177 nan 8.370 nan 0.000 0.476 77 Y N 1.376 121.607 120.300 -0.115 0.000 2.114 77 Y HA -0.186 4.339 4.550 -0.042 0.000 0.284 77 Y C 2.092 177.866 175.900 -0.210 0.000 1.143 77 Y CA 1.303 59.243 58.100 -0.267 0.000 1.135 77 Y CB -0.272 37.769 38.460 -0.698 0.000 0.980 77 Y HN -0.106 nan 8.280 nan 0.000 0.499 78 L N -0.332 120.836 121.223 -0.093 0.000 2.046 78 L HA -0.205 4.110 4.340 -0.041 0.000 0.208 78 L C 2.662 179.484 176.870 -0.081 0.000 1.077 78 L CA 1.814 56.592 54.840 -0.103 0.000 0.747 78 L CB -1.955 40.113 42.059 0.015 0.000 0.896 78 L HN 0.430 nan 8.230 nan 0.000 0.432 79 A N 0.196 122.995 122.820 -0.034 0.000 1.877 79 A HA -0.193 4.102 4.320 -0.041 0.000 0.216 79 A C 2.262 179.829 177.584 -0.028 0.000 1.186 79 A CA 1.482 53.512 52.037 -0.012 0.000 0.620 79 A CB -0.520 18.486 19.000 0.010 0.000 0.822 79 A HN 0.345 nan 8.150 nan 0.000 0.443 80 I N -0.474 120.071 120.570 -0.043 0.000 2.202 80 I HA -0.244 3.901 4.170 -0.041 0.000 0.242 80 I C 2.340 178.410 176.117 -0.078 0.000 1.091 80 I CA 1.272 62.557 61.300 -0.026 0.000 1.368 80 I CB -0.312 37.702 38.000 0.024 0.000 1.058 80 I HN 0.296 nan 8.210 nan 0.000 0.410 81 I N 0.426 120.918 120.570 -0.129 0.000 2.163 81 I HA -0.314 3.831 4.170 -0.041 0.000 0.243 81 I C 2.743 178.816 176.117 -0.074 0.000 1.085 81 I CA 1.547 62.767 61.300 -0.132 0.000 1.347 81 I CB -0.322 37.507 38.000 -0.286 0.000 1.044 81 I HN 0.152 nan 8.210 nan 0.000 0.408 82 R N 0.409 120.892 120.500 -0.028 0.000 2.075 82 R HA -0.156 4.159 4.340 -0.041 0.000 0.232 82 R C 1.913 178.237 176.300 0.040 0.000 1.126 82 R CA 1.541 57.699 56.100 0.097 0.000 0.963 82 R CB -0.278 30.080 30.300 0.096 0.000 0.858 82 R HN 0.349 nan 8.270 nan 0.000 0.435 83 D N 0.459 120.850 120.400 -0.015 0.000 2.117 83 D HA -0.110 4.505 4.640 -0.041 0.000 0.198 83 D C 1.898 178.154 176.300 -0.073 0.000 0.982 83 D CA 0.894 54.871 54.000 -0.039 0.000 0.828 83 D CB -0.080 40.708 40.800 -0.020 0.000 0.967 83 D HN 0.071 nan 8.370 nan 0.000 0.464 84 I N 1.379 121.887 120.570 -0.104 0.000 2.163 84 I HA -0.237 3.908 4.170 -0.041 0.000 0.243 84 I C 2.456 178.512 176.117 -0.101 0.000 1.085 84 I CA 0.838 62.063 61.300 -0.124 0.000 1.347 84 I CB -1.154 36.501 38.000 -0.576 0.000 1.044 84 I HN -0.103 nan 8.210 nan 0.000 0.408 85 A N 0.940 123.734 122.820 -0.044 0.000 1.883 85 A HA -0.175 4.120 4.320 -0.041 0.000 0.217 85 A C 2.564 180.113 177.584 -0.058 0.000 1.186 85 A CA 2.312 54.373 52.037 0.040 0.000 0.624 85 A CB -0.825 18.341 19.000 0.278 0.000 0.822 85 A HN 0.441 nan 8.150 nan 0.000 0.444 86 A N -0.685 122.090 122.820 -0.076 0.000 1.930 86 A HA 0.078 4.373 4.320 -0.041 0.000 0.217 86 A C 2.170 179.622 177.584 -0.220 0.000 1.175 86 A CA 1.412 53.374 52.037 -0.125 0.000 0.627 86 A CB -0.477 18.466 19.000 -0.095 0.000 0.815 86 A HN 0.467 nan 8.150 nan 0.000 0.443 87 L N -2.912 118.112 121.223 -0.331 0.000 2.095 87 L HA -0.058 4.257 4.340 -0.041 0.000 0.204 87 L C 1.999 178.385 176.870 -0.808 0.000 1.080 87 L CA 1.154 55.605 54.840 -0.649 0.000 0.759 87 L CB -0.269 41.212 42.059 -0.964 0.000 0.914 87 L HN 0.499 nan 8.230 nan 0.000 0.439 88 Y N -2.704 117.389 120.300 -0.346 0.000 2.432 88 Y HA 0.212 4.737 4.550 -0.042 0.000 0.252 88 Y C 0.463 176.084 175.900 -0.465 0.000 1.097 88 Y CA -0.941 56.806 58.100 -0.588 0.000 1.250 88 Y CB 0.314 37.944 38.460 -1.384 0.000 1.245 88 Y HN -0.044 nan 8.280 nan 0.000 0.522 89 Q N 1.268 120.964 119.800 -0.174 0.000 2.447 89 Q HA -0.164 4.151 4.340 -0.041 0.000 0.348 89 Q C -2.563 173.429 176.000 -0.015 0.000 1.421 89 Q CA 0.226 55.981 55.803 -0.079 0.000 0.978 89 Q CB -1.179 27.513 28.738 -0.077 0.000 1.191 89 Q HN 0.290 nan 8.270 nan 0.000 0.371 90 P HA -0.006 nan 4.420 nan 0.000 0.267 90 P C 0.411 177.799 177.300 0.148 0.000 1.200 90 P CA 0.041 63.299 63.100 0.263 0.000 0.772 90 P CB 0.526 32.493 31.700 0.445 0.000 0.855 91 D N -0.012 120.446 120.400 0.098 0.000 2.144 91 D HA -0.117 4.498 4.640 -0.041 0.000 0.199 91 D C -0.075 175.965 176.300 -0.435 0.000 0.984 91 D CA 1.789 55.664 54.000 -0.209 0.000 0.834 91 D CB -0.279 40.359 40.800 -0.270 0.000 0.955 91 D HN 0.460 nan 8.370 nan 0.000 0.465 92 Y N -1.032 119.422 120.300 0.255 0.000 2.524 92 Y HA 0.528 5.054 4.550 -0.041 0.000 0.347 92 Y C -0.557 175.531 175.900 0.314 0.000 1.005 92 Y CA -1.104 57.169 58.100 0.287 0.000 1.025 92 Y CB 1.779 40.443 38.460 0.340 0.000 1.275 92 Y HN -0.302 nan 8.280 nan 0.000 0.460 93 I N 2.252 123.095 120.570 0.455 0.000 2.418 93 I HA 0.182 4.327 4.170 -0.041 0.000 0.287 93 I C -0.651 175.665 176.117 0.333 0.000 1.008 93 I CA -0.714 60.817 61.300 0.385 0.000 1.104 93 I CB 1.406 39.589 38.000 0.305 0.000 1.264 93 I HN 0.630 nan 8.210 nan 0.000 0.438 94 D N 6.223 126.794 120.400 0.285 0.000 2.424 94 D HA 0.089 4.704 4.640 -0.041 0.000 0.244 94 D C -1.421 175.053 176.300 0.290 0.000 1.134 94 D CA 0.385 54.542 54.000 0.263 0.000 0.881 94 D CB 1.055 41.969 40.800 0.189 0.000 1.191 94 D HN 0.323 nan 8.370 nan 0.000 0.445 95 F N 2.965 123.031 119.950 0.195 0.000 2.553 95 F HA 0.174 4.675 4.527 -0.042 0.000 0.335 95 F C -0.041 175.933 175.800 0.289 0.000 1.148 95 F CA -0.916 57.232 58.000 0.247 0.000 0.963 95 F CB 1.339 40.435 39.000 0.160 0.000 1.217 95 F HN 0.285 nan 8.300 nan 0.000 0.441 96 E N 5.732 126.020 120.200 0.147 0.000 1.858 96 E HA -0.049 4.276 4.350 -0.041 0.000 0.267 96 E C 0.463 177.197 176.600 0.223 0.000 1.215 96 E CA 0.019 56.549 56.400 0.217 0.000 0.952 96 E CB 0.274 30.059 29.700 0.141 0.000 1.058 96 E HN 0.837 nan 8.360 nan 0.000 0.407 97 Y N 5.070 125.514 120.300 0.240 0.000 2.053 97 Y HA -0.310 4.216 4.550 -0.040 0.000 0.277 97 Y C 0.924 176.802 175.900 -0.037 0.000 1.159 97 Y CA 1.982 60.164 58.100 0.137 0.000 1.125 97 Y CB -0.096 38.246 38.460 -0.197 0.000 0.969 97 Y HN 0.592 nan 8.280 nan 0.000 0.492 98 F N -0.682 119.323 119.950 0.092 0.000 2.407 98 F HA -0.102 4.400 4.527 -0.043 0.000 0.299 98 F C 2.547 178.234 175.800 -0.190 0.000 1.097 98 F CA 1.378 59.322 58.000 -0.094 0.000 1.422 98 F CB -0.635 38.384 39.000 0.031 0.000 1.067 98 F HN -0.047 nan 8.300 nan 0.000 0.539 99 S N -1.728 113.927 115.700 -0.074 0.000 2.428 99 S HA -0.104 4.341 4.470 -0.041 0.000 0.230 99 S C 0.504 174.597 174.600 -0.845 0.000 1.014 99 S CA 0.909 58.828 58.200 -0.469 0.000 0.957 99 S CB -0.264 62.592 63.200 -0.573 0.000 0.784 99 S HN 0.414 nan 8.310 nan 0.000 0.499 100 Y N 0.609 120.739 120.300 -0.284 0.000 2.721 100 Y HA 0.269 4.794 4.550 -0.042 0.000 0.251 100 Y C 1.429 177.313 175.900 -0.027 0.000 1.136 100 Y CA -1.000 56.946 58.100 -0.257 0.000 1.142 100 Y CB -0.120 37.980 38.460 -0.600 0.000 1.212 100 Y HN 0.106 nan 8.280 nan 0.000 0.565 101 R N -0.471 119.959 120.500 -0.116 0.000 2.103 101 R HA -0.188 4.127 4.340 -0.041 0.000 0.242 101 R C 0.920 177.180 176.300 -0.067 0.000 1.142 101 R CA 2.063 57.992 56.100 -0.286 0.000 0.960 101 R CB -0.473 29.468 30.300 -0.599 0.000 0.858 101 R HN 0.134 nan 8.270 nan 0.000 0.439 102 D N 1.097 121.483 120.400 -0.024 0.000 2.133 102 D HA -0.147 4.468 4.640 -0.041 0.000 0.192 102 D C 1.850 178.193 176.300 0.071 0.000 1.001 102 D CA 2.189 56.199 54.000 0.018 0.000 0.844 102 D CB -0.085 40.727 40.800 0.019 0.000 0.944 102 D HN 0.373 nan 8.370 nan 0.000 0.447 103 V N -0.625 119.383 119.914 0.156 0.000 3.514 103 V HA 0.141 4.236 4.120 -0.041 0.000 0.301 103 V C 1.825 178.050 176.094 0.218 0.000 1.346 103 V CA -0.054 62.356 62.300 0.184 0.000 1.156 103 V CB -0.142 31.809 31.823 0.214 0.000 1.029 103 V HN -0.048 nan 8.190 nan 0.000 0.428 104 L N 1.744 123.069 121.223 0.170 0.000 2.131 104 L HA -0.084 4.232 4.340 -0.041 0.000 0.210 104 L C 2.522 179.334 176.870 -0.097 0.000 1.092 104 L CA 2.312 57.084 54.840 -0.113 0.000 0.759 104 L CB -0.851 41.067 42.059 -0.235 0.000 0.903 104 L HN 0.420 nan 8.230 nan 0.000 0.435 105 E N -0.451 119.742 120.200 -0.011 0.000 2.209 105 E HA -0.216 4.109 4.350 -0.041 0.000 0.196 105 E C 1.875 178.490 176.600 0.026 0.000 0.993 105 E CA 1.266 57.668 56.400 0.003 0.000 0.819 105 E CB -0.576 29.135 29.700 0.018 0.000 0.745 105 E HN 0.743 nan 8.360 nan 0.000 0.477 106 E N -0.448 119.782 120.200 0.049 0.000 2.511 106 E HA 0.034 4.359 4.350 -0.041 0.000 0.196 106 E C 1.102 177.759 176.600 0.095 0.000 1.066 106 E CA 0.404 56.848 56.400 0.074 0.000 0.871 106 E CB 0.022 29.775 29.700 0.088 0.000 0.863 106 E HN 0.349 nan 8.360 nan 0.000 0.520 107 M N -0.534 119.096 119.600 0.051 0.000 2.560 107 M HA 0.056 4.511 4.480 -0.041 0.000 0.297 107 M C 1.886 178.296 176.300 0.183 0.000 1.201 107 M CA -0.060 55.293 55.300 0.088 0.000 0.973 107 M CB -1.166 31.323 32.600 -0.184 0.000 1.401 107 M HN 0.235 nan 8.290 nan 0.000 0.497 108 Y N 1.150 121.519 120.300 0.115 0.000 2.315 108 Y HA -0.211 4.314 4.550 -0.041 0.000 0.288 108 Y C 1.501 177.458 175.900 0.094 0.000 1.154 108 Y CA 2.019 60.165 58.100 0.077 0.000 1.229 108 Y CB -1.328 37.159 38.460 0.046 0.000 0.980 108 Y HN 0.490 nan 8.280 nan 0.000 0.540 109 D N -2.155 118.323 120.400 0.131 0.000 2.339 109 D HA 0.142 4.757 4.640 -0.041 0.000 0.217 109 D C -0.436 175.820 176.300 -0.073 0.000 1.050 109 D CA -0.360 53.646 54.000 0.009 0.000 0.856 109 D CB -0.765 39.996 40.800 -0.065 0.000 0.922 109 D HN 0.431 nan 8.370 nan 0.000 0.518 110 F N 1.400 121.345 119.950 -0.008 0.000 2.404 110 F HA 0.294 4.796 4.527 -0.042 0.000 0.345 110 F C 1.537 177.339 175.800 0.003 0.000 1.110 110 F CA -0.779 57.224 58.000 0.004 0.000 1.130 110 F CB 1.834 40.845 39.000 0.018 0.000 1.129 110 F HN -0.104 nan 8.300 nan 0.000 0.500 111 S N 0.096 115.875 115.700 0.132 0.000 2.629 111 S HA 0.061 4.506 4.470 -0.041 0.000 0.236 111 S C 0.266 174.940 174.600 0.123 0.000 1.010 111 S CA -0.327 57.929 58.200 0.093 0.000 0.981 111 S CB -0.433 62.787 63.200 0.034 0.000 0.919 111 S HN 0.646 nan 8.310 nan 0.000 0.514 112 N N 1.599 120.413 118.700 0.190 0.000 2.416 112 N HA 0.261 4.976 4.740 -0.041 0.000 0.267 112 N C -0.453 175.242 175.510 0.308 0.000 1.294 112 N CA -0.443 52.739 53.050 0.220 0.000 0.891 112 N CB -0.207 38.363 38.487 0.138 0.000 1.238 112 N HN 0.367 nan 8.380 nan 0.000 0.508 113 L N 0.835 122.205 121.223 0.244 0.000 2.349 113 L HA 0.436 4.751 4.340 -0.041 0.000 0.275 113 L C 0.251 177.243 176.870 0.204 0.000 1.115 113 L CA -0.599 54.372 54.840 0.219 0.000 0.820 113 L CB 1.166 43.291 42.059 0.111 0.000 1.135 113 L HN 0.032 nan 8.230 nan 0.000 0.445 114 I N 4.541 125.254 120.570 0.239 0.000 2.306 114 I HA 0.218 4.363 4.170 -0.041 0.000 0.288 114 I C -0.123 176.102 176.117 0.180 0.000 1.036 114 I CA -0.284 61.120 61.300 0.172 0.000 1.221 114 I CB 0.907 39.043 38.000 0.226 0.000 1.385 114 I HN 0.359 nan 8.210 nan 0.000 0.472 115 L N 6.784 128.060 121.223 0.088 0.000 2.325 115 L HA 0.249 4.564 4.340 -0.041 0.000 0.284 115 L C 0.472 177.387 176.870 0.075 0.000 1.089 115 L CA -0.018 54.890 54.840 0.114 0.000 0.836 115 L CB 0.354 42.387 42.059 -0.043 0.000 1.184 115 L HN 0.663 nan 8.230 nan 0.000 0.444 116 S N 3.140 118.957 115.700 0.194 0.000 2.532 116 S HA 0.650 5.095 4.470 -0.041 0.000 0.301 116 S C -1.094 173.637 174.600 0.220 0.000 1.083 116 S CA -0.747 57.531 58.200 0.130 0.000 1.025 116 S CB 2.252 65.602 63.200 0.250 0.000 1.056 116 S HN 0.419 nan 8.310 nan 0.000 0.494 117 Y N 1.382 121.588 120.300 -0.157 0.000 2.421 117 Y HA 0.593 5.118 4.550 -0.043 0.000 0.339 117 Y C -1.732 173.957 175.900 -0.351 0.000 0.996 117 Y CA -0.846 57.243 58.100 -0.018 0.000 1.046 117 Y CB 1.513 40.056 38.460 0.140 0.000 1.226 117 Y HN 0.980 nan 8.280 nan 0.000 0.445 118 H N 3.782 122.529 119.070 -0.539 0.000 2.744 118 H HA 0.377 4.909 4.556 -0.040 0.000 0.339 118 H C -1.077 173.876 175.328 -0.625 0.000 1.004 118 H CA -0.964 54.770 56.048 -0.523 0.000 1.257 118 H CB 1.324 31.041 29.762 -0.074 0.000 1.552 118 H HN 0.504 nan 8.280 nan 0.000 0.522 119 N N 3.232 121.584 118.700 -0.580 0.000 2.479 119 N HA 0.108 4.823 4.740 -0.041 0.000 0.261 119 N C -0.635 174.766 175.510 -0.182 0.000 0.979 119 N CA -0.369 52.510 53.050 -0.286 0.000 0.930 119 N CB 0.475 38.809 38.487 -0.255 0.000 1.172 119 N HN 0.456 nan 8.380 nan 0.000 0.499 120 F N 1.682 121.571 119.950 -0.102 0.000 2.765 120 F HA 0.214 4.718 4.527 -0.039 0.000 0.302 120 F C 2.092 177.865 175.800 -0.046 0.000 1.111 120 F CA 0.562 58.523 58.000 -0.066 0.000 1.359 120 F CB 0.282 39.246 39.000 -0.059 0.000 1.097 120 F HN 0.658 nan 8.300 nan 0.000 0.577 121 E N 0.836 121.091 120.200 0.091 0.000 2.256 121 E HA 0.206 4.531 4.350 -0.041 0.000 0.198 121 E C 0.557 177.170 176.600 0.021 0.000 0.908 121 E CA 0.901 57.334 56.400 0.054 0.000 0.915 121 E CB -0.032 29.694 29.700 0.045 0.000 0.890 121 E HN 0.550 nan 8.360 nan 0.000 0.484 122 E N -2.141 118.062 120.200 0.006 0.000 2.449 122 E HA 0.472 4.797 4.350 -0.041 0.000 0.278 122 E C -1.299 175.301 176.600 -0.000 0.000 1.059 122 E CA -0.635 55.767 56.400 0.005 0.000 0.854 122 E CB 1.259 30.969 29.700 0.016 0.000 1.465 122 E HN -0.079 nan 8.360 nan 0.000 0.462 123 T N 2.754 117.319 114.554 0.019 0.000 2.853 123 T HA 0.367 4.692 4.350 -0.041 0.000 0.317 123 T C -2.475 172.262 174.700 0.062 0.000 1.059 123 T CA -1.150 60.976 62.100 0.043 0.000 0.954 123 T CB 0.712 69.614 68.868 0.057 0.000 0.994 123 T HN 0.251 nan 8.240 nan 0.000 0.479 124 P HA 0.011 nan 4.420 nan 0.000 0.266 124 P C 1.155 178.485 177.300 0.050 0.000 1.193 124 P CA -0.195 62.935 63.100 0.050 0.000 0.770 124 P CB 0.728 32.455 31.700 0.044 0.000 0.836 125 E N 3.288 123.509 120.200 0.035 0.000 2.118 125 E HA -0.258 4.067 4.350 -0.041 0.000 0.195 125 E C 0.693 177.315 176.600 0.036 0.000 0.992 125 E CA 1.537 57.964 56.400 0.044 0.000 0.804 125 E CB -0.326 29.392 29.700 0.029 0.000 0.741 125 E HN 0.493 nan 8.360 nan 0.000 0.458 126 N N 1.453 120.154 118.700 0.002 0.000 2.346 126 N HA -0.068 4.648 4.740 -0.041 0.000 0.225 126 N C 1.642 177.116 175.510 -0.060 0.000 1.144 126 N CA -0.037 53.000 53.050 -0.021 0.000 0.837 126 N CB -0.113 38.355 38.487 -0.031 0.000 1.069 126 N HN 0.125 nan 8.380 nan 0.000 0.487 127 L N 0.724 121.908 121.223 -0.064 0.000 2.051 127 L HA -0.128 4.187 4.340 -0.041 0.000 0.214 127 L C 2.331 179.070 176.870 -0.219 0.000 1.076 127 L CA 1.651 56.432 54.840 -0.098 0.000 0.758 127 L CB -0.579 41.459 42.059 -0.034 0.000 0.890 127 L HN 0.351 nan 8.230 nan 0.000 0.433 128 M N -1.024 118.282 119.600 -0.490 0.000 2.106 128 M HA -0.278 4.178 4.480 -0.041 0.000 0.259 128 M C 2.069 178.354 176.300 -0.025 0.000 1.068 128 M CA 2.286 57.373 55.300 -0.354 0.000 1.100 128 M CB -0.100 32.400 32.600 -0.166 0.000 1.351 128 M HN 0.304 nan 8.290 nan 0.000 0.404 129 E N -0.593 119.592 120.200 -0.026 0.000 2.106 129 E HA -0.137 4.188 4.350 -0.041 0.000 0.192 129 E C 1.936 178.518 176.600 -0.029 0.000 0.984 129 E CA 1.377 57.783 56.400 0.010 0.000 0.806 129 E CB -0.956 28.749 29.700 0.008 0.000 0.750 129 E HN 0.623 nan 8.360 nan 0.000 0.458 130 V N 0.149 120.020 119.914 -0.072 0.000 2.261 130 V HA -0.215 3.881 4.120 -0.041 0.000 0.246 130 V C 2.047 177.995 176.094 -0.243 0.000 1.047 130 V CA 2.068 64.293 62.300 -0.124 0.000 1.015 130 V CB -0.715 31.009 31.823 -0.165 0.000 0.642 130 V HN 0.356 nan 8.190 nan 0.000 0.446 131 F N 0.454 120.144 119.950 -0.433 0.000 2.091 131 F HA -0.244 4.266 4.527 -0.029 0.000 0.299 131 F C 2.882 178.302 175.800 -0.633 0.000 1.103 131 F CA 2.151 59.707 58.000 -0.740 0.000 1.228 131 F CB -0.661 37.371 39.000 -1.613 0.000 0.984 131 F HN 0.083 nan 8.300 nan 0.000 0.477 132 S N -0.637 114.946 115.700 -0.194 0.000 2.368 132 S HA -0.247 4.198 4.470 -0.041 0.000 0.225 132 S C 2.116 176.714 174.600 -0.002 0.000 1.030 132 S CA 1.630 59.885 58.200 0.091 0.000 0.999 132 S CB -0.383 62.946 63.200 0.215 0.000 0.844 132 S HN 0.523 nan 8.310 nan 0.000 0.459 133 E N 0.250 120.402 120.200 -0.080 0.000 2.047 133 E HA -0.093 4.232 4.350 -0.041 0.000 0.191 133 E C 2.081 178.522 176.600 -0.265 0.000 0.987 133 E CA 1.195 57.515 56.400 -0.134 0.000 0.799 133 E CB -0.179 29.443 29.700 -0.129 0.000 0.752 133 E HN 0.527 nan 8.360 nan 0.000 0.449 134 L N 0.300 121.300 121.223 -0.372 0.000 2.093 134 L HA -0.124 4.191 4.340 -0.041 0.000 0.208 134 L C 2.597 179.321 176.870 -0.243 0.000 1.085 134 L CA 1.338 55.916 54.840 -0.437 0.000 0.755 134 L CB -0.557 41.226 42.059 -0.460 0.000 0.904 134 L HN 0.199 nan 8.230 nan 0.000 0.435 135 T N 0.241 114.718 114.554 -0.129 0.000 2.746 135 T HA -0.153 4.172 4.350 -0.041 0.000 0.267 135 T C 2.040 176.728 174.700 -0.020 0.000 1.039 135 T CA 1.316 63.403 62.100 -0.023 0.000 1.142 135 T CB -0.218 68.754 68.868 0.174 0.000 0.866 135 T HN 0.440 nan 8.240 nan 0.000 0.444 136 A N 1.066 123.876 122.820 -0.018 0.000 2.024 136 A HA 0.037 4.332 4.320 -0.041 0.000 0.220 136 A C 2.124 179.689 177.584 -0.032 0.000 1.164 136 A CA 1.092 53.126 52.037 -0.006 0.000 0.643 136 A CB -0.744 18.257 19.000 0.002 0.000 0.806 136 A HN 0.515 nan 8.150 nan 0.000 0.451 137 L N -1.515 119.664 121.223 -0.074 0.000 2.492 137 L HA 0.192 4.507 4.340 -0.041 0.000 0.223 137 L C 1.484 178.315 176.870 -0.065 0.000 1.132 137 L CA 0.369 55.166 54.840 -0.072 0.000 0.850 137 L CB -0.376 41.619 42.059 -0.107 0.000 0.966 137 L HN 0.482 nan 8.230 nan 0.000 0.454 138 A N 0.088 122.865 122.820 -0.071 0.000 2.610 138 A HA -0.148 4.147 4.320 -0.041 0.000 0.299 138 A C -1.784 175.760 177.584 -0.066 0.000 1.487 138 A CA -0.006 51.993 52.037 -0.064 0.000 0.743 138 A CB -2.082 16.899 19.000 -0.031 0.000 1.070 138 A HN 0.301 nan 8.150 nan 0.000 0.439 139 P HA 0.286 nan 4.420 nan 0.000 0.275 139 P C 0.932 178.203 177.300 -0.049 0.000 1.266 139 P CA -0.479 62.586 63.100 -0.058 0.000 0.793 139 P CB 0.634 32.289 31.700 -0.076 0.000 1.074 140 R N 0.195 120.706 120.500 0.017 0.000 2.091 140 R HA -0.012 4.303 4.340 -0.041 0.000 0.238 140 R C 0.048 176.322 176.300 -0.043 0.000 1.136 140 R CA 1.732 57.862 56.100 0.051 0.000 0.959 140 R CB -0.783 29.632 30.300 0.191 0.000 0.856 140 R HN 0.351 nan 8.270 nan 0.000 0.437 141 V N 0.206 120.067 119.914 -0.088 0.000 2.733 141 V HA 0.332 4.428 4.120 -0.041 0.000 0.306 141 V C -1.090 174.868 176.094 -0.227 0.000 1.084 141 V CA -1.094 61.061 62.300 -0.241 0.000 0.905 141 V CB 2.252 33.864 31.823 -0.350 0.000 1.010 141 V HN -0.159 nan 8.190 nan 0.000 0.424 142 V N 4.582 124.296 119.914 -0.333 0.000 2.364 142 V HA 0.409 4.504 4.120 -0.041 0.000 0.272 142 V C 0.117 176.093 176.094 -0.197 0.000 1.036 142 V CA -0.434 61.702 62.300 -0.273 0.000 0.880 142 V CB 1.364 32.984 31.823 -0.339 0.000 0.991 142 V HN 0.831 nan 8.190 nan 0.000 0.460 143 K N 6.326 126.630 120.400 -0.161 0.000 2.307 143 K HA 0.675 4.970 4.320 -0.041 0.000 0.263 143 K C -1.358 175.101 176.600 -0.236 0.000 0.973 143 K CA -0.544 55.651 56.287 -0.152 0.000 0.846 143 K CB 1.170 33.627 32.500 -0.072 0.000 1.100 143 K HN 0.622 nan 8.250 nan 0.000 0.438 144 I N 3.302 123.709 120.570 -0.271 0.000 2.447 144 I HA 0.401 4.546 4.170 -0.041 0.000 0.287 144 I C -0.900 175.038 176.117 -0.297 0.000 1.023 144 I CA -0.805 60.301 61.300 -0.323 0.000 1.083 144 I CB 2.104 39.813 38.000 -0.484 0.000 1.245 144 I HN 0.696 nan 8.210 nan 0.000 0.434 145 A N 6.801 129.374 122.820 -0.412 0.000 2.335 145 A HA 0.856 5.151 4.320 -0.041 0.000 0.304 145 A C -0.743 176.615 177.584 -0.377 0.000 1.118 145 A CA -0.536 51.285 52.037 -0.359 0.000 0.757 145 A CB 1.402 20.179 19.000 -0.372 0.000 1.188 145 A HN 0.556 nan 8.150 nan 0.000 0.460 146 V N -0.069 119.687 119.914 -0.262 0.000 3.102 146 V HA 0.890 4.985 4.120 -0.041 0.000 0.312 146 V C -0.488 175.484 176.094 -0.204 0.000 1.135 146 V CA -1.055 61.108 62.300 -0.228 0.000 1.022 146 V CB 1.887 33.657 31.823 -0.089 0.000 1.056 146 V HN 0.953 nan 8.190 nan 0.000 0.436 147 M N 4.375 123.871 119.600 -0.172 0.000 2.149 147 M HA 0.708 5.163 4.480 -0.041 0.000 0.342 147 M C -2.808 173.460 176.300 -0.054 0.000 1.068 147 M CA -2.240 52.984 55.300 -0.126 0.000 0.991 147 M CB 1.561 34.093 32.600 -0.113 0.000 1.596 147 M HN 0.575 nan 8.290 nan 0.000 0.439 148 P HA 0.284 nan 4.420 nan 0.000 0.284 148 P C -0.896 176.401 177.300 -0.004 0.000 1.253 148 P CA -0.196 62.898 63.100 -0.011 0.000 0.800 148 P CB 0.828 32.523 31.700 -0.008 0.000 0.961 149 K N 1.178 121.581 120.400 0.004 0.000 2.354 149 K HA 0.113 4.408 4.320 -0.041 0.000 0.194 149 K C 0.507 177.110 176.600 0.005 0.000 1.045 149 K CA 0.446 56.736 56.287 0.005 0.000 1.026 149 K CB 0.127 32.632 32.500 0.009 0.000 0.866 149 K HN 0.588 nan 8.250 nan 0.000 0.530 150 N N -0.862 117.842 118.700 0.006 0.000 3.204 150 N HA 0.065 4.780 4.740 -0.041 0.000 0.285 150 N C 0.131 175.642 175.510 0.002 0.000 1.536 150 N CA -0.572 52.480 53.050 0.004 0.000 0.832 150 N CB 0.510 38.999 38.487 0.004 0.000 1.645 150 N HN -0.344 nan 8.380 nan 0.000 0.586 151 E N -0.583 119.617 120.200 -0.000 0.000 2.106 151 E HA -0.141 4.184 4.350 -0.041 0.000 0.192 151 E C 1.319 177.916 176.600 -0.005 0.000 0.984 151 E CA 1.287 57.685 56.400 -0.003 0.000 0.806 151 E CB -0.058 29.639 29.700 -0.004 0.000 0.750 151 E HN 0.626 nan 8.360 nan 0.000 0.458 152 Q N 0.929 120.726 119.800 -0.006 0.000 2.135 152 Q HA -0.194 4.121 4.340 -0.041 0.000 0.204 152 Q C 1.187 177.185 176.000 -0.003 0.000 0.981 152 Q CA 1.647 57.443 55.803 -0.011 0.000 0.856 152 Q CB -0.225 28.507 28.738 -0.010 0.000 0.902 152 Q HN 0.215 nan 8.270 nan 0.000 0.425 153 D N -1.099 119.307 120.400 0.011 0.000 2.123 153 D HA -0.140 4.475 4.640 -0.041 0.000 0.196 153 D C 1.814 178.131 176.300 0.029 0.000 0.992 153 D CA 1.440 55.458 54.000 0.029 0.000 0.833 153 D CB -0.121 40.695 40.800 0.026 0.000 0.954 153 D HN 0.187 nan 8.370 nan 0.000 0.455 154 V N 0.950 120.871 119.914 0.012 0.000 2.295 154 V HA -0.212 3.883 4.120 -0.041 0.000 0.246 154 V C 2.685 178.781 176.094 0.003 0.000 1.049 154 V CA 1.146 63.451 62.300 0.010 0.000 1.024 154 V CB -0.551 31.273 31.823 0.002 0.000 0.648 154 V HN 0.186 nan 8.190 nan 0.000 0.447 155 L N -0.056 121.158 121.223 -0.015 0.000 2.083 155 L HA -0.187 4.128 4.340 -0.041 0.000 0.209 155 L C 2.374 179.199 176.870 -0.075 0.000 1.083 155 L CA 1.452 56.267 54.840 -0.041 0.000 0.752 155 L CB -0.759 41.270 42.059 -0.049 0.000 0.899 155 L HN 0.350 nan 8.230 nan 0.000 0.433 156 D N -0.071 120.290 120.400 -0.065 0.000 2.117 156 D HA -0.183 4.432 4.640 -0.041 0.000 0.197 156 D C 2.152 178.439 176.300 -0.021 0.000 0.987 156 D CA 0.874 54.794 54.000 -0.133 0.000 0.829 156 D CB -0.207 40.587 40.800 -0.010 0.000 0.961 156 D HN 0.121 nan 8.370 nan 0.000 0.460 157 L N 0.482 121.773 121.223 0.114 0.000 2.042 157 L HA -0.141 4.174 4.340 -0.041 0.000 0.210 157 L C 2.071 179.011 176.870 0.115 0.000 1.076 157 L CA 1.488 56.449 54.840 0.202 0.000 0.749 157 L CB -0.629 41.518 42.059 0.147 0.000 0.893 157 L HN 0.077 nan 8.230 nan 0.000 0.432 158 M N -0.372 119.246 119.600 0.031 0.000 2.086 158 M HA -0.235 4.220 4.480 -0.041 0.000 0.261 158 M C 1.925 178.191 176.300 -0.058 0.000 1.067 158 M CA 2.063 57.363 55.300 -0.000 0.000 1.116 158 M CB -0.527 32.065 32.600 -0.012 0.000 1.348 158 M HN 0.286 nan 8.290 nan 0.000 0.407 159 N N -0.354 118.269 118.700 -0.129 0.000 2.142 159 N HA -0.144 4.571 4.740 -0.041 0.000 0.186 159 N C 1.452 176.817 175.510 -0.242 0.000 1.023 159 N CA 1.462 54.386 53.050 -0.209 0.000 0.852 159 N CB -0.148 38.160 38.487 -0.297 0.000 0.998 159 N HN 0.255 nan 8.380 nan 0.000 0.424 160 Y N 0.587 120.760 120.300 -0.212 0.000 2.224 160 Y HA -0.115 4.417 4.550 -0.031 0.000 0.289 160 Y C 2.521 178.078 175.900 -0.571 0.000 1.146 160 Y CA 1.311 59.163 58.100 -0.412 0.000 1.182 160 Y CB -0.944 37.130 38.460 -0.642 0.000 0.983 160 Y HN 0.090 nan 8.280 nan 0.000 0.524 161 T N -0.356 114.046 114.554 -0.254 0.000 2.674 161 T HA -0.219 4.106 4.350 -0.041 0.000 0.265 161 T C 2.013 176.605 174.700 -0.181 0.000 1.039 161 T CA 1.762 63.754 62.100 -0.180 0.000 1.150 161 T CB -0.230 68.661 68.868 0.038 0.000 0.864 161 T HN 0.057 nan 8.240 nan 0.000 0.427 162 R N 1.456 121.886 120.500 -0.117 0.000 2.092 162 R HA 0.063 4.378 4.340 -0.041 0.000 0.231 162 R C 2.498 178.725 176.300 -0.122 0.000 1.119 162 R CA 1.759 57.803 56.100 -0.095 0.000 0.970 162 R CB -1.223 29.035 30.300 -0.070 0.000 0.864 162 R HN 0.407 nan 8.270 nan 0.000 0.440 163 G N -0.765 107.942 108.800 -0.156 0.000 2.421 163 G HA2 -0.242 3.693 3.960 -0.041 0.000 0.216 163 G HA3 -0.242 3.693 3.960 -0.041 0.000 0.216 163 G C 1.258 175.994 174.900 -0.274 0.000 1.171 163 G CA 0.758 45.733 45.100 -0.208 0.000 0.775 163 G HN 0.358 nan 8.290 nan 0.000 0.543 164 F N 0.752 120.517 119.950 -0.308 0.000 2.259 164 F HA 0.122 4.630 4.527 -0.033 0.000 0.298 164 F C 2.540 178.198 175.800 -0.238 0.000 1.088 164 F CA 1.321 59.141 58.000 -0.301 0.000 1.358 164 F CB 0.089 38.816 39.000 -0.455 0.000 1.040 164 F HN 0.045 nan 8.300 nan 0.000 0.505 165 K N 0.179 120.492 120.400 -0.145 0.000 2.097 165 K HA -0.100 4.195 4.320 -0.041 0.000 0.205 165 K C 1.885 178.516 176.600 0.052 0.000 1.050 165 K CA 1.757 58.066 56.287 0.037 0.000 0.938 165 K CB -0.665 31.850 32.500 0.025 0.000 0.718 165 K HN 0.070 nan 8.250 nan 0.000 0.442 166 T N 0.993 115.535 114.554 -0.021 0.000 2.777 166 T HA -0.048 4.277 4.350 -0.041 0.000 0.266 166 T C 1.578 176.267 174.700 -0.019 0.000 1.040 166 T CA 1.095 63.180 62.100 -0.025 0.000 1.141 166 T CB -0.124 68.707 68.868 -0.062 0.000 0.868 166 T HN 0.124 nan 8.240 nan 0.000 0.444 167 L N 0.716 121.910 121.223 -0.048 0.000 2.141 167 L HA 0.029 4.345 4.340 -0.041 0.000 0.209 167 L C 0.405 177.305 176.870 0.050 0.000 1.094 167 L CA 1.070 55.888 54.840 -0.037 0.000 0.763 167 L CB -0.019 41.963 42.059 -0.128 0.000 0.908 167 L HN 0.265 nan 8.230 nan 0.000 0.437 168 N N -0.180 118.597 118.700 0.129 0.000 2.791 168 N HA 0.173 4.888 4.740 -0.041 0.000 0.265 168 N C -2.044 173.584 175.510 0.196 0.000 1.580 168 N CA -0.846 52.318 53.050 0.190 0.000 0.809 168 N CB 1.175 39.857 38.487 0.325 0.000 1.178 168 N HN 0.088 nan 8.380 nan 0.000 0.499 169 P HA -0.037 nan 4.420 nan 0.000 0.223 169 P C 0.562 177.918 177.300 0.093 0.000 1.151 169 P CA 1.009 64.171 63.100 0.103 0.000 0.787 169 P CB 0.562 32.301 31.700 0.064 0.000 0.788 170 N N -0.551 118.194 118.700 0.075 0.000 2.398 170 N HA -0.012 4.703 4.740 -0.041 0.000 0.188 170 N C 0.760 176.281 175.510 0.017 0.000 1.122 170 N CA 0.405 53.482 53.050 0.045 0.000 0.866 170 N CB -0.219 38.289 38.487 0.035 0.000 0.970 170 N HN 0.237 nan 8.380 nan 0.000 0.462 171 Q N 1.719 121.532 119.800 0.023 0.000 2.296 171 Q HA 0.139 4.454 4.340 -0.041 0.000 0.257 171 Q C -0.688 175.177 176.000 -0.225 0.000 0.942 171 Q CA -0.107 55.617 55.803 -0.132 0.000 0.939 171 Q CB 0.592 29.218 28.738 -0.187 0.000 1.198 171 Q HN 0.059 nan 8.270 nan 0.000 0.429 172 E N 3.584 123.614 120.200 -0.283 0.000 2.316 172 E HA 0.119 4.444 4.350 -0.041 0.000 0.275 172 E C -0.933 175.372 176.600 -0.492 0.000 1.029 172 E CA -0.045 56.191 56.400 -0.273 0.000 0.871 172 E CB 0.671 30.219 29.700 -0.253 0.000 1.022 172 E HN 0.563 nan 8.360 nan 0.000 0.418 173 Y N 0.434 120.654 120.300 -0.133 0.000 2.446 173 Y HA 0.351 4.880 4.550 -0.035 0.000 0.345 173 Y C -0.115 175.676 175.900 -0.181 0.000 0.984 173 Y CA -0.880 57.154 58.100 -0.109 0.000 1.058 173 Y CB 1.875 40.359 38.460 0.039 0.000 1.220 173 Y HN 0.148 nan 8.280 nan 0.000 0.455 174 V N 2.895 122.782 119.914 -0.045 0.000 2.447 174 V HA 0.590 4.685 4.120 -0.041 0.000 0.292 174 V C -0.517 175.592 176.094 0.024 0.000 1.021 174 V CA -0.601 61.678 62.300 -0.035 0.000 0.850 174 V CB 1.620 33.380 31.823 -0.106 0.000 1.005 174 V HN 0.903 nan 8.190 nan 0.000 0.426 175 T N 3.054 117.651 114.554 0.071 0.000 2.883 175 T HA 0.936 5.262 4.350 -0.041 0.000 0.296 175 T C -0.878 173.841 174.700 0.032 0.000 1.117 175 T CA -0.870 61.254 62.100 0.041 0.000 1.006 175 T CB 2.497 71.453 68.868 0.146 0.000 1.191 175 T HN 0.758 nan 8.240 nan 0.000 0.508 176 M N -0.100 119.490 119.600 -0.016 0.000 2.449 176 M HA 0.533 4.988 4.480 -0.041 0.000 0.291 176 M C -1.547 174.722 176.300 -0.051 0.000 1.148 176 M CA -0.667 54.618 55.300 -0.025 0.000 0.925 176 M CB 1.252 33.818 32.600 -0.058 0.000 1.767 176 M HN 0.681 nan 8.290 nan 0.000 0.503 177 S N 2.967 118.651 115.700 -0.028 0.000 2.438 177 S HA 0.718 5.163 4.470 -0.041 0.000 0.293 177 S C -0.130 174.430 174.600 -0.067 0.000 1.141 177 S CA -0.584 57.590 58.200 -0.044 0.000 1.080 177 S CB 0.415 63.610 63.200 -0.009 0.000 0.978 177 S HN 0.719 nan 8.310 nan 0.000 0.479 178 M N 3.431 122.959 119.600 -0.119 0.000 2.114 178 M HA 0.366 4.821 4.480 -0.041 0.000 0.293 178 M C 0.644 176.902 176.300 -0.069 0.000 1.201 178 M CA 0.055 55.280 55.300 -0.125 0.000 1.107 178 M CB 0.801 33.253 32.600 -0.247 0.000 1.405 178 M HN 1.045 nan 8.290 nan 0.000 0.486 179 S N -1.321 114.354 115.700 -0.042 0.000 3.860 179 S HA -0.131 4.314 4.470 -0.041 0.000 0.712 179 S C 0.379 174.978 174.600 -0.000 0.000 1.287 179 S CA 0.379 58.573 58.200 -0.010 0.000 1.330 179 S CB -0.799 62.395 63.200 -0.010 0.000 0.442 179 S HN 1.012 nan 8.310 nan 0.000 0.798 180 K N 0.427 120.832 120.400 0.009 0.000 2.074 180 K HA -0.026 4.269 4.320 -0.041 0.000 0.209 180 K C 2.407 179.011 176.600 0.007 0.000 1.048 180 K CA 2.357 58.650 56.287 0.011 0.000 0.926 180 K CB -1.091 31.417 32.500 0.013 0.000 0.713 180 K HN 1.475 nan 8.250 nan 0.000 0.444 181 L N 0.517 121.742 121.223 0.003 0.000 2.127 181 L HA 0.032 4.347 4.340 -0.041 0.000 0.211 181 L C 2.333 179.203 176.870 -0.000 0.000 1.089 181 L CA 2.286 57.127 54.840 0.001 0.000 0.757 181 L CB -0.627 41.432 42.059 -0.000 0.000 0.899 181 L HN 0.406 nan 8.230 nan 0.000 0.434 182 G N -2.044 106.753 108.800 -0.004 0.000 3.088 182 G HA2 -0.016 3.919 3.960 -0.041 0.000 0.217 182 G HA3 -0.016 3.919 3.960 -0.041 0.000 0.217 182 G C 1.524 176.426 174.900 0.004 0.000 1.159 182 G CA -0.079 45.018 45.100 -0.005 0.000 0.760 182 G HN 0.276 nan 8.290 nan 0.000 0.550 183 R N 0.099 120.604 120.500 0.009 0.000 2.119 183 R HA -0.097 4.218 4.340 -0.041 0.000 0.246 183 R C 2.213 178.526 176.300 0.022 0.000 1.146 183 R CA 1.104 57.214 56.100 0.018 0.000 0.962 183 R CB -0.234 30.078 30.300 0.019 0.000 0.863 183 R HN 0.265 nan 8.270 nan 0.000 0.442 184 I N 1.070 121.650 120.570 0.018 0.000 2.248 184 I HA -0.294 3.851 4.170 -0.041 0.000 0.248 184 I C 2.520 178.652 176.117 0.024 0.000 1.107 184 I CA 1.782 63.093 61.300 0.019 0.000 1.373 184 I CB -1.223 36.784 38.000 0.012 0.000 1.055 184 I HN 0.273 nan 8.210 nan 0.000 0.418 185 S N 0.650 116.364 115.700 0.023 0.000 2.419 185 S HA -0.199 4.246 4.470 -0.041 0.000 0.235 185 S C 2.122 176.750 174.600 0.047 0.000 1.019 185 S CA 0.929 59.148 58.200 0.031 0.000 0.982 185 S CB -0.381 62.835 63.200 0.027 0.000 0.789 185 S HN 0.425 nan 8.310 nan 0.000 0.490 186 R N 0.533 121.062 120.500 0.049 0.000 2.093 186 R HA 0.301 4.616 4.340 -0.041 0.000 0.224 186 R C 2.320 178.663 176.300 0.072 0.000 1.101 186 R CA 1.147 57.290 56.100 0.071 0.000 0.979 186 R CB -0.408 29.935 30.300 0.072 0.000 0.877 186 R HN 0.405 nan 8.270 nan 0.000 0.441 187 L N -0.128 121.127 121.223 0.054 0.000 2.201 187 L HA -0.029 4.287 4.340 -0.041 0.000 0.212 187 L C 1.847 178.746 176.870 0.049 0.000 1.105 187 L CA 0.807 55.676 54.840 0.049 0.000 0.775 187 L CB -0.308 41.773 42.059 0.037 0.000 0.913 187 L HN 0.180 nan 8.230 nan 0.000 0.440 188 A N -0.360 122.488 122.820 0.047 0.000 2.411 188 A HA 0.426 4.721 4.320 -0.041 0.000 0.251 188 A C 2.181 179.797 177.584 0.053 0.000 1.317 188 A CA 0.608 52.670 52.037 0.042 0.000 0.904 188 A CB -0.289 18.728 19.000 0.029 0.000 0.993 188 A HN 0.289 nan 8.150 nan 0.000 0.504 189 A N 0.715 123.578 122.820 0.071 0.000 1.884 189 A HA -0.259 4.036 4.320 -0.041 0.000 0.219 189 A C 1.787 179.417 177.584 0.077 0.000 1.197 189 A CA 2.159 54.249 52.037 0.088 0.000 0.637 189 A CB -0.483 18.589 19.000 0.119 0.000 0.827 189 A HN 0.458 nan 8.150 nan 0.000 0.450 190 D N -0.684 119.758 120.400 0.069 0.000 2.097 190 D HA -0.128 4.487 4.640 -0.041 0.000 0.195 190 D C 1.881 178.209 176.300 0.046 0.000 0.989 190 D CA 1.409 55.445 54.000 0.060 0.000 0.827 190 D CB -0.532 40.301 40.800 0.054 0.000 0.966 190 D HN 0.335 nan 8.370 nan 0.000 0.456 191 L N 1.211 122.456 121.223 0.036 0.000 2.012 191 L HA -0.138 4.177 4.340 -0.041 0.000 0.210 191 L C 2.154 179.035 176.870 0.018 0.000 1.073 191 L CA 1.497 56.350 54.840 0.023 0.000 0.748 191 L CB -0.490 41.579 42.059 0.016 0.000 0.891 191 L HN 0.184 nan 8.230 nan 0.000 0.431 192 I N -4.142 116.443 120.570 0.026 0.000 3.419 192 I HA 0.323 4.468 4.170 -0.041 0.000 0.286 192 I C 1.413 177.543 176.117 0.022 0.000 1.268 192 I CA 0.659 61.969 61.300 0.016 0.000 1.414 192 I CB -0.435 37.579 38.000 0.023 0.000 1.074 192 I HN 0.358 nan 8.210 nan 0.000 0.457 193 G N 1.601 110.429 108.800 0.047 0.000 2.131 193 G HA2 -0.247 3.688 3.960 -0.041 0.000 0.201 193 G HA3 -0.247 3.688 3.960 -0.041 0.000 0.201 193 G C 0.211 175.175 174.900 0.106 0.000 1.000 193 G CA 0.213 45.353 45.100 0.068 0.000 0.680 193 G HN 0.560 nan 8.290 nan 0.000 0.514 194 S N -0.146 115.613 115.700 0.098 0.000 2.452 194 S HA 0.626 5.071 4.470 -0.041 0.000 0.284 194 S C 1.655 176.305 174.600 0.082 0.000 1.171 194 S CA 0.575 58.837 58.200 0.102 0.000 1.064 194 S CB 1.132 64.401 63.200 0.116 0.000 0.967 194 S HN 0.460 nan 8.310 nan 0.000 0.484 195 S N 4.422 120.117 115.700 -0.009 0.000 2.428 195 S HA 0.077 4.522 4.470 -0.041 0.000 0.230 195 S C -0.093 174.639 174.600 0.220 0.000 1.014 195 S CA 0.571 58.764 58.200 -0.013 0.000 0.957 195 S CB -0.069 62.975 63.200 -0.260 0.000 0.784 195 S HN 0.760 nan 8.310 nan 0.000 0.499 196 W N 0.188 121.535 121.300 0.079 0.000 2.882 196 W HA 0.658 5.295 4.660 -0.039 0.000 0.345 196 W C -0.046 176.552 176.519 0.131 0.000 1.125 196 W CA -1.214 56.170 57.345 0.066 0.000 1.167 196 W CB 0.340 29.815 29.460 0.026 0.000 1.431 196 W HN -0.316 nan 8.180 nan 0.000 0.543 197 T N 1.439 116.205 114.554 0.352 0.000 2.876 197 T HA 0.653 4.978 4.350 -0.041 0.000 0.289 197 T C -1.365 173.504 174.700 0.281 0.000 1.014 197 T CA -0.422 61.869 62.100 0.318 0.000 0.986 197 T CB 0.522 69.505 68.868 0.192 0.000 1.021 197 T HN 0.120 nan 8.240 nan 0.000 0.458 198 F N 2.883 122.885 119.950 0.088 0.000 2.411 198 F HA 0.656 5.158 4.527 -0.042 0.000 0.355 198 F C 0.724 176.542 175.800 0.031 0.000 1.117 198 F CA -0.638 57.394 58.000 0.053 0.000 1.139 198 F CB 1.258 40.297 39.000 0.065 0.000 1.120 198 F HN 0.641 nan 8.300 nan 0.000 0.493 199 A N 2.263 125.138 122.820 0.092 0.000 2.401 199 A HA 0.692 4.987 4.320 -0.041 0.000 0.310 199 A C -0.568 177.036 177.584 0.034 0.000 1.075 199 A CA -0.733 51.341 52.037 0.061 0.000 0.746 199 A CB 1.221 20.235 19.000 0.023 0.000 1.277 199 A HN 0.676 nan 8.150 nan 0.000 0.425 200 S N 2.008 117.732 115.700 0.039 0.000 2.554 200 S HA 0.662 5.107 4.470 -0.041 0.000 0.278 200 S C 0.032 174.633 174.600 0.001 0.000 1.242 200 S CA -0.587 57.628 58.200 0.025 0.000 1.051 200 S CB 0.753 63.975 63.200 0.038 0.000 0.986 200 S HN 0.768 nan 8.310 nan 0.000 0.502 210 I N -0.873 119.727 120.570 0.051 0.000 2.692 210 I HA 0.899 5.044 4.170 -0.041 0.000 0.293 210 I C 0.050 176.192 176.117 0.042 0.000 1.200 210 I CA -0.203 61.123 61.300 0.043 0.000 1.036 210 I CB 2.566 40.591 38.000 0.042 0.000 1.258 210 I HN 0.562 nan 8.210 nan 0.000 0.421 211 S N 5.548 121.267 115.700 0.031 0.000 2.600 211 S HA 0.252 4.697 4.470 -0.041 0.000 0.265 211 S C 1.001 175.613 174.600 0.020 0.000 1.325 211 S CA -0.305 57.910 58.200 0.023 0.000 1.002 211 S CB 1.226 64.436 63.200 0.017 0.000 0.921 211 S HN 0.987 nan 8.310 nan 0.000 0.554 212 L N 2.009 123.237 121.223 0.010 0.000 2.083 212 L HA 0.066 4.381 4.340 -0.041 0.000 0.209 212 L C 2.571 179.445 176.870 0.008 0.000 1.083 212 L CA 2.335 57.177 54.840 0.002 0.000 0.752 212 L CB -1.645 40.407 42.059 -0.012 0.000 0.899 212 L HN 0.951 nan 8.230 nan 0.000 0.433 213 A N -0.583 122.242 122.820 0.009 0.000 1.865 213 A HA -0.239 4.056 4.320 -0.041 0.000 0.217 213 A C 2.020 179.612 177.584 0.014 0.000 1.191 213 A CA 2.041 54.084 52.037 0.010 0.000 0.623 213 A CB -0.950 18.055 19.000 0.009 0.000 0.826 213 A HN 0.523 nan 8.150 nan 0.000 0.444 214 D N -1.151 119.259 120.400 0.016 0.000 2.144 214 D HA -0.120 4.495 4.640 -0.041 0.000 0.200 214 D C 1.803 178.117 176.300 0.022 0.000 0.978 214 D CA 1.573 55.584 54.000 0.019 0.000 0.833 214 D CB -0.359 40.454 40.800 0.020 0.000 0.961 214 D HN 0.384 nan 8.370 nan 0.000 0.470 215 M N 0.488 120.103 119.600 0.025 0.000 2.159 215 M HA -0.078 4.377 4.480 -0.041 0.000 0.263 215 M C 1.894 178.210 176.300 0.027 0.000 1.063 215 M CA 1.449 56.767 55.300 0.030 0.000 1.110 215 M CB -0.051 32.569 32.600 0.033 0.000 1.374 215 M HN -0.247 nan 8.290 nan 0.000 0.411 216 R N -0.305 120.207 120.500 0.021 0.000 2.092 216 R HA -0.133 4.182 4.340 -0.041 0.000 0.231 216 R C 2.129 178.441 176.300 0.020 0.000 1.119 216 R CA 1.565 57.677 56.100 0.020 0.000 0.970 216 R CB -0.345 29.964 30.300 0.015 0.000 0.864 216 R HN 0.318 nan 8.270 nan 0.000 0.440 217 K N 0.992 121.403 120.400 0.019 0.000 2.026 217 K HA -0.068 4.227 4.320 -0.041 0.000 0.208 217 K C 1.632 178.244 176.600 0.020 0.000 1.048 217 K CA 1.650 57.948 56.287 0.018 0.000 0.929 217 K CB -0.297 32.213 32.500 0.016 0.000 0.713 217 K HN 0.140 nan 8.250 nan 0.000 0.439 218 I N 0.615 121.198 120.570 0.022 0.000 2.315 218 I HA -0.235 3.910 4.170 -0.041 0.000 0.248 218 I C 2.228 178.361 176.117 0.026 0.000 1.117 218 I CA 1.108 62.423 61.300 0.024 0.000 1.404 218 I CB -0.320 37.696 38.000 0.026 0.000 1.071 218 I HN 0.202 nan 8.210 nan 0.000 0.419 219 K N 1.009 121.426 120.400 0.029 0.000 2.044 219 K HA -0.232 4.063 4.320 -0.041 0.000 0.210 219 K C 2.010 178.626 176.600 0.027 0.000 1.049 219 K CA 1.746 58.051 56.287 0.031 0.000 0.927 219 K CB -0.162 32.358 32.500 0.033 0.000 0.713 219 K HN 0.393 nan 8.250 nan 0.000 0.443 220 E N 0.251 120.465 120.200 0.023 0.000 2.058 220 E HA -0.184 4.141 4.350 -0.041 0.000 0.194 220 E C 2.073 178.685 176.600 0.019 0.000 0.997 220 E CA 1.345 57.757 56.400 0.020 0.000 0.801 220 E CB -0.066 29.645 29.700 0.018 0.000 0.746 220 E HN 0.055 nan 8.360 nan 0.000 0.450 221 V N 1.552 121.477 119.914 0.019 0.000 2.287 221 V HA -0.269 3.826 4.120 -0.041 0.000 0.248 221 V C 2.327 178.432 176.094 0.018 0.000 1.053 221 V CA 1.594 63.904 62.300 0.017 0.000 1.027 221 V CB -0.438 31.395 31.823 0.016 0.000 0.646 221 V HN 0.268 nan 8.190 nan 0.000 0.447 222 L N -0.411 120.825 121.223 0.021 0.000 2.141 222 L HA -0.119 4.196 4.340 -0.041 0.000 0.209 222 L C 2.054 178.937 176.870 0.022 0.000 1.094 222 L CA 1.215 56.069 54.840 0.022 0.000 0.763 222 L CB -0.520 41.555 42.059 0.026 0.000 0.908 222 L HN 0.330 nan 8.230 nan 0.000 0.437 223 D N 0.225 120.639 120.400 0.023 0.000 2.333 223 D HA 0.097 4.712 4.640 -0.041 0.000 0.208 223 D C 1.032 177.343 176.300 0.019 0.000 0.984 223 D CA 0.325 54.338 54.000 0.023 0.000 0.873 223 D CB 0.118 40.933 40.800 0.025 0.000 0.935 223 D HN 0.185 nan 8.370 nan 0.000 0.521 224 A N 0.632 123.462 122.820 0.017 0.000 2.483 224 A HA 0.398 4.693 4.320 -0.041 0.000 0.238 224 A C 1.036 178.628 177.584 0.013 0.000 1.070 224 A CA 0.322 52.368 52.037 0.015 0.000 0.770 224 A CB -0.409 18.599 19.000 0.013 0.000 1.008 224 A HN 0.335 nan 8.150 nan 0.000 0.497 225 N N 0.000 118.707 118.700 0.012 0.000 1.763 225 N HA 0.000 4.715 4.740 -0.041 0.000 0.220 225 N CA 0.000 53.056 53.050 0.011 0.000 0.885 225 N CB 0.000 38.493 38.487 0.010 0.000 1.341 225 N HN 0.000 nan 8.380 nan 0.000 0.667