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 1nd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.281 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 2 V N 1.221 121.126 119.914 -0.016 0.000 2.485 2 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 2 V C 0.298 176.415 176.094 0.038 0.000 1.022 2 V CA -0.062 62.252 62.300 0.023 0.000 1.067 2 V CB 0.744 32.623 31.823 0.094 0.000 0.967 2 V HN 0.259 nan 8.190 nan 0.000 0.479 3 V N 7.007 126.945 119.914 0.040 0.000 2.481 3 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 3 V C 0.182 176.316 176.094 0.067 0.000 1.042 3 V CA -0.715 61.614 62.300 0.049 0.000 0.928 3 V CB 1.699 33.545 31.823 0.039 0.000 0.986 3 V HN 0.704 nan 8.190 nan 0.000 0.462 4 M N 3.405 123.050 119.600 0.075 0.000 2.114 4 M HA 0.386 4.866 4.480 -0.000 0.000 0.332 4 M C -0.251 176.102 176.300 0.089 0.000 1.014 4 M CA -0.240 55.108 55.300 0.080 0.000 0.956 4 M CB 1.017 33.658 32.600 0.068 0.000 1.551 4 M HN 0.557 nan 8.290 nan 0.000 0.427 5 T N 3.999 118.610 114.554 0.094 0.000 2.756 5 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 5 T C 0.151 174.919 174.700 0.114 0.000 0.985 5 T CA -0.520 61.637 62.100 0.095 0.000 0.955 5 T CB 1.090 70.007 68.868 0.082 0.000 0.930 5 T HN 0.480 nan 8.240 nan 0.000 0.451 6 Q N 1.950 121.822 119.800 0.120 0.000 2.235 6 Q HA 0.700 5.040 4.340 -0.000 0.000 0.256 6 Q C -0.375 175.699 176.000 0.124 0.000 0.951 6 Q CA -0.817 55.075 55.803 0.147 0.000 0.890 6 Q CB 1.778 30.613 28.738 0.163 0.000 1.279 6 Q HN 0.805 nan 8.270 nan 0.000 0.444 7 S N 0.665 116.445 115.700 0.134 0.000 2.537 7 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 7 S C -2.868 171.786 174.600 0.090 0.000 1.142 7 S CA -1.298 56.960 58.200 0.096 0.000 0.870 7 S CB 2.021 65.268 63.200 0.080 0.000 1.112 7 S HN 0.346 nan 8.310 nan 0.000 0.466 8 P HA 0.367 nan 4.420 nan 0.000 0.279 8 P C 0.043 177.375 177.300 0.053 0.000 1.282 8 P CA -0.536 62.593 63.100 0.048 0.000 0.788 8 P CB 0.881 32.600 31.700 0.031 0.000 1.139 9 K N -0.911 119.515 120.400 0.043 0.000 2.062 9 K HA 0.015 4.334 4.320 -0.000 0.000 0.205 9 K C 1.213 177.834 176.600 0.036 0.000 1.051 9 K CA 1.494 57.805 56.287 0.040 0.000 0.941 9 K CB -0.297 32.222 32.500 0.032 0.000 0.719 9 K HN 0.678 nan 8.250 nan 0.000 0.440 10 T N -2.236 112.337 114.554 0.033 0.000 2.865 10 T HA 0.654 5.004 4.350 -0.000 0.000 0.294 10 T C -0.988 173.732 174.700 0.034 0.000 1.119 10 T CA -0.929 61.193 62.100 0.036 0.000 1.007 10 T CB 1.997 70.883 68.868 0.030 0.000 1.225 10 T HN 0.104 nan 8.240 nan 0.000 0.515 11 I N 0.472 121.067 120.570 0.042 0.000 2.741 11 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 11 I C -1.627 174.519 176.117 0.048 0.000 1.482 11 I CA -0.388 60.932 61.300 0.032 0.000 1.050 11 I CB 1.942 39.948 38.000 0.010 0.000 1.388 11 I HN 0.893 nan 8.210 nan 0.000 0.428 12 S N 6.084 121.813 115.700 0.048 0.000 2.451 12 S HA 0.874 5.344 4.470 -0.000 0.000 0.301 12 S C -1.258 173.369 174.600 0.046 0.000 1.116 12 S CA -0.311 57.931 58.200 0.070 0.000 1.093 12 S CB 1.361 64.614 63.200 0.088 0.000 1.017 12 S HN 0.458 nan 8.310 nan 0.000 0.482 13 V N 3.902 123.843 119.914 0.044 0.000 2.808 13 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 13 V C 0.032 176.131 176.094 0.008 0.000 1.099 13 V CA -0.892 61.417 62.300 0.015 0.000 0.920 13 V CB 2.240 34.057 31.823 -0.010 0.000 1.014 13 V HN 0.915 nan 8.190 nan 0.000 0.425 14 T N 4.698 119.250 114.554 -0.005 0.000 2.913 14 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 14 T C 0.263 174.943 174.700 -0.033 0.000 1.029 14 T CA 0.009 62.097 62.100 -0.020 0.000 1.104 14 T CB 0.447 69.305 68.868 -0.017 0.000 0.964 14 T HN 0.398 nan 8.240 nan 0.000 0.532 15 I N 2.206 122.749 120.570 -0.044 0.000 2.618 15 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 15 I C 1.500 177.592 176.117 -0.042 0.000 1.146 15 I CA 0.677 61.950 61.300 -0.045 0.000 1.425 15 I CB 0.326 38.296 38.000 -0.051 0.000 1.383 15 I HN 0.993 nan 8.210 nan 0.000 0.562 16 G N 3.842 112.614 108.800 -0.046 0.000 2.157 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.239 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.239 16 G C 0.085 174.956 174.900 -0.049 0.000 0.982 16 G CA -0.490 44.582 45.100 -0.046 0.000 0.650 16 G HN 0.531 nan 8.290 nan 0.000 0.527 17 Q N 0.295 120.064 119.800 -0.052 0.000 2.248 17 Q HA 0.577 4.917 4.340 -0.000 0.000 0.263 17 Q C -2.416 173.542 176.000 -0.070 0.000 1.007 17 Q CA -1.674 54.098 55.803 -0.052 0.000 0.877 17 Q CB 2.716 31.430 28.738 -0.040 0.000 1.315 17 Q HN 0.327 nan 8.270 nan 0.000 0.454 18 P HA 0.500 nan 4.420 nan 0.000 0.281 18 P C -1.496 175.748 177.300 -0.093 0.000 1.264 18 P CA -0.331 62.714 63.100 -0.093 0.000 0.824 18 P CB 1.414 33.065 31.700 -0.081 0.000 1.092 19 A N 0.451 123.198 122.820 -0.122 0.000 2.527 19 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 19 A C -0.965 176.531 177.584 -0.147 0.000 1.117 19 A CA -0.641 51.320 52.037 -0.126 0.000 0.723 19 A CB 1.439 20.348 19.000 -0.151 0.000 1.313 19 A HN 0.512 nan 8.150 nan 0.000 0.411 20 S N 0.368 115.986 115.700 -0.138 0.000 2.626 20 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 20 S C -0.936 173.593 174.600 -0.119 0.000 1.175 20 S CA -0.537 57.579 58.200 -0.139 0.000 0.982 20 S CB 0.095 63.241 63.200 -0.091 0.000 1.093 20 S HN 1.359 nan 8.310 nan 0.000 0.472 21 I N 1.554 122.028 120.570 -0.160 0.000 2.797 21 I HA 0.852 5.022 4.170 -0.000 0.000 0.307 21 I C -0.176 175.981 176.117 0.066 0.000 1.033 21 I CA -0.838 60.428 61.300 -0.057 0.000 1.071 21 I CB 2.018 39.980 38.000 -0.065 0.000 1.255 21 I HN 0.544 nan 8.210 nan 0.000 0.445 22 S N 2.968 118.787 115.700 0.198 0.000 2.532 22 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 22 S C -1.018 173.830 174.600 0.414 0.000 1.083 22 S CA -0.469 57.910 58.200 0.298 0.000 1.025 22 S CB 1.643 64.946 63.200 0.172 0.000 1.056 22 S HN 0.944 nan 8.310 nan 0.000 0.494 23 c N 4.972 123.835 118.600 0.439 0.000 2.516 23 c HA 0.675 5.245 4.570 -0.000 0.000 0.338 23 c C -1.315 172.947 174.090 0.287 0.000 1.132 23 c CA -0.566 55.935 56.329 0.287 0.000 1.310 23 c CB -0.037 42.504 42.510 0.052 0.000 1.898 23 c HN 0.991 nan 8.230 nan 0.000 0.452 24 K N 4.077 124.599 120.400 0.204 0.000 2.323 24 K HA 0.599 4.919 4.320 -0.000 0.000 0.259 24 K C -0.291 176.410 176.600 0.169 0.000 0.947 24 K CA -0.071 56.329 56.287 0.189 0.000 0.819 24 K CB 2.096 34.672 32.500 0.125 0.000 1.109 24 K HN 0.823 nan 8.250 nan 0.000 0.429 25 S N 0.050 115.873 115.700 0.205 0.000 2.525 25 S HA 0.118 4.588 4.470 -0.000 0.000 0.290 25 S C 0.962 175.636 174.600 0.124 0.000 1.152 25 S CA -0.727 57.572 58.200 0.164 0.000 1.072 25 S CB 1.624 64.948 63.200 0.206 0.000 1.027 25 S HN 0.607 nan 8.310 nan 0.000 0.500 26 S N 1.204 116.957 115.700 0.088 0.000 2.603 26 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 26 S C 1.152 175.779 174.600 0.046 0.000 0.972 26 S CA 0.573 58.808 58.200 0.057 0.000 0.935 26 S CB -0.691 62.531 63.200 0.036 0.000 0.769 26 S HN 1.186 nan 8.310 nan 0.000 0.536 27 S N -0.281 115.445 115.700 0.043 0.000 2.661 27 S HA 0.260 4.730 4.470 -0.000 0.000 0.275 27 S C 0.537 175.148 174.600 0.018 0.000 1.075 27 S CA -0.525 57.694 58.200 0.032 0.000 1.251 27 S CB -0.746 62.478 63.200 0.039 0.000 1.167 27 S HN 0.497 nan 8.310 nan 0.000 0.648 28 N N 1.516 120.223 118.700 0.013 0.000 2.251 28 N HA 0.353 5.093 4.740 -0.000 0.000 0.217 28 N C 1.006 176.493 175.510 -0.039 0.000 1.124 28 N CA 0.247 53.295 53.050 -0.003 0.000 0.843 28 N CB 0.552 39.050 38.487 0.017 0.000 1.024 28 N HN 0.600 nan 8.380 nan 0.000 0.501 29 G N 1.320 110.094 108.800 -0.044 0.000 2.189 29 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 29 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 29 G C 0.086 174.914 174.900 -0.120 0.000 0.975 29 G CA 0.373 45.435 45.100 -0.063 0.000 0.644 29 G HN 0.284 nan 8.290 nan 0.000 0.537 30 K N 0.364 120.648 120.400 -0.193 0.000 2.110 30 K HA 0.576 4.896 4.320 -0.000 0.000 0.263 30 K C -0.449 175.904 176.600 -0.411 0.000 0.975 30 K CA -0.167 55.890 56.287 -0.383 0.000 0.895 30 K CB 1.208 33.320 32.500 -0.647 0.000 1.060 30 K HN 0.057 nan 8.250 nan 0.000 0.448 31 T N 2.758 117.051 114.554 -0.435 0.000 3.060 31 T HA 0.273 4.623 4.350 -0.000 0.000 0.367 31 T C -0.643 173.832 174.700 -0.377 0.000 1.229 31 T CA -0.588 61.343 62.100 -0.282 0.000 1.104 31 T CB -0.241 68.584 68.868 -0.072 0.000 1.083 31 T HN 0.247 nan 8.240 nan 0.000 0.524 32 F N 4.139 123.970 119.950 -0.198 0.000 2.662 32 F HA 0.288 4.815 4.527 -0.000 0.000 0.343 32 F C 0.376 175.966 175.800 -0.351 0.000 1.302 32 F CA -0.698 57.140 58.000 -0.271 0.000 1.142 32 F CB 0.069 38.878 39.000 -0.317 0.000 1.524 32 F HN 0.238 nan 8.300 nan 0.000 0.668 33 L N 4.094 125.181 121.223 -0.227 0.000 2.439 33 L HA 0.542 4.882 4.340 -0.000 0.000 0.270 33 L C -1.492 175.227 176.870 -0.251 0.000 0.972 33 L CA -0.349 54.265 54.840 -0.378 0.000 0.836 33 L CB 1.383 43.016 42.059 -0.710 0.000 1.255 33 L HN 0.301 nan 8.230 nan 0.000 0.404 34 N N 3.849 122.409 118.700 -0.233 0.000 2.272 34 N HA 0.531 5.271 4.740 -0.000 0.000 0.305 34 N C -1.602 173.882 175.510 -0.043 0.000 1.103 34 N CA -0.123 52.906 53.050 -0.036 0.000 0.791 34 N CB 1.589 40.095 38.487 0.032 0.000 1.356 34 N HN 0.471 nan 8.380 nan 0.000 0.486 35 W N 1.251 122.643 121.300 0.153 0.000 2.573 35 W HA 0.660 5.320 4.660 -0.000 0.000 0.326 35 W C -0.469 176.165 176.519 0.192 0.000 1.049 35 W CA -0.502 56.963 57.345 0.199 0.000 1.220 35 W CB 1.109 30.683 29.460 0.189 0.000 1.373 35 W HN 0.091 nan 8.180 nan 0.000 0.507 36 L N 3.959 125.470 121.223 0.480 0.000 2.371 36 L HA 0.651 4.991 4.340 -0.000 0.000 0.262 36 L C -1.184 175.781 176.870 0.159 0.000 1.006 36 L CA -1.441 53.577 54.840 0.297 0.000 0.818 36 L CB 1.781 44.030 42.059 0.318 0.000 1.354 36 L HN 0.183 nan 8.230 nan 0.000 0.415 37 L N 2.051 123.233 121.223 -0.069 0.000 2.356 37 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 37 L C -0.742 176.026 176.870 -0.170 0.000 0.996 37 L CA 0.081 54.691 54.840 -0.384 0.000 0.822 37 L CB 1.768 43.487 42.059 -0.567 0.000 1.256 37 L HN 0.673 nan 8.230 nan 0.000 0.413 38 Q N 5.239 124.960 119.800 -0.130 0.000 2.462 38 Q HA 0.451 4.791 4.340 -0.000 0.000 0.247 38 Q C -0.741 175.223 176.000 -0.060 0.000 1.044 38 Q CA -0.599 55.190 55.803 -0.022 0.000 0.803 38 Q CB 0.756 29.569 28.738 0.124 0.000 1.190 38 Q HN 0.691 nan 8.270 nan 0.000 0.507 39 R N 3.177 123.641 120.500 -0.061 0.000 2.707 39 R HA 0.238 4.577 4.340 -0.000 0.000 0.270 39 R C -2.279 174.010 176.300 -0.017 0.000 1.083 39 R CA -1.629 54.447 56.100 -0.041 0.000 1.182 39 R CB -0.138 30.143 30.300 -0.031 0.000 1.084 39 R HN 0.480 nan 8.270 nan 0.000 0.528 40 P HA -0.050 nan 4.420 nan 0.000 0.262 40 P C 0.463 177.762 177.300 -0.003 0.000 1.199 40 P CA 1.168 64.268 63.100 0.000 0.000 0.763 40 P CB 0.438 32.136 31.700 -0.003 0.000 0.790 41 G N 2.032 110.833 108.800 0.003 0.000 2.179 41 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 41 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 41 G C 0.181 175.076 174.900 -0.008 0.000 0.977 41 G CA -0.101 44.998 45.100 -0.002 0.000 0.641 41 G HN 0.563 nan 8.290 nan 0.000 0.533 42 Q N -0.015 119.779 119.800 -0.010 0.000 2.286 42 Q HA 0.679 5.019 4.340 -0.000 0.000 0.250 42 Q C 0.440 176.430 176.000 -0.017 0.000 1.021 42 Q CA -0.151 55.643 55.803 -0.014 0.000 0.930 42 Q CB 1.458 30.186 28.738 -0.016 0.000 1.266 42 Q HN 0.597 nan 8.270 nan 0.000 0.491 43 S N -0.468 115.219 115.700 -0.021 0.000 2.651 43 S HA 0.548 5.018 4.470 -0.000 0.000 0.291 43 S C -2.585 172.002 174.600 -0.021 0.000 1.141 43 S CA -1.522 56.659 58.200 -0.031 0.000 1.027 43 S CB 0.937 64.117 63.200 -0.033 0.000 1.043 43 S HN 0.219 nan 8.310 nan 0.000 0.530 44 P HA 0.206 nan 4.420 nan 0.000 0.265 44 P C -0.733 176.579 177.300 0.020 0.000 1.193 44 P CA 0.081 63.188 63.100 0.011 0.000 0.765 44 P CB 0.273 31.960 31.700 -0.021 0.000 0.823 45 K N 2.268 122.678 120.400 0.018 0.000 2.385 45 K HA 0.394 4.714 4.320 -0.000 0.000 0.248 45 K C 0.123 176.737 176.600 0.023 0.000 0.955 45 K CA -1.097 55.196 56.287 0.010 0.000 0.816 45 K CB 2.199 34.684 32.500 -0.024 0.000 1.250 45 K HN 0.433 nan 8.250 nan 0.000 0.434 46 R N 1.766 122.283 120.500 0.029 0.000 2.734 46 R HA 0.179 4.519 4.340 -0.000 0.000 0.266 46 R C 0.004 176.297 176.300 -0.012 0.000 1.044 46 R CA -0.058 56.069 56.100 0.044 0.000 1.128 46 R CB 0.317 30.635 30.300 0.030 0.000 1.010 46 R HN 0.620 nan 8.270 nan 0.000 0.461 47 L N 0.431 121.679 121.223 0.041 0.000 2.511 47 L HA 0.376 4.716 4.340 -0.000 0.000 0.173 47 L C -0.094 176.854 176.870 0.130 0.000 1.160 47 L CA -0.369 54.455 54.840 -0.028 0.000 0.964 47 L CB 0.437 42.443 42.059 -0.088 0.000 1.892 47 L HN 0.535 nan 8.230 nan 0.000 0.497 48 I N 0.401 121.127 120.570 0.260 0.000 2.608 48 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 48 I C -1.117 175.217 176.117 0.361 0.000 1.049 48 I CA -0.598 60.900 61.300 0.331 0.000 1.063 48 I CB 1.680 39.925 38.000 0.408 0.000 1.248 48 I HN 0.083 nan 8.210 nan 0.000 0.424 49 Y N 3.569 123.927 120.300 0.097 0.000 2.605 49 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 49 Y C 0.261 176.166 175.900 0.008 0.000 1.036 49 Y CA -1.899 56.221 58.100 0.033 0.000 1.065 49 Y CB 1.165 39.632 38.460 0.011 0.000 1.288 49 Y HN 0.449 nan 8.280 nan 0.000 0.481 50 L N 2.277 123.401 121.223 -0.166 0.000 3.843 50 L HA -0.326 4.014 4.340 -0.000 0.000 0.411 50 L C 1.336 178.079 176.870 -0.211 0.000 1.205 50 L CA 1.101 55.746 54.840 -0.325 0.000 0.945 50 L CB -1.583 40.139 42.059 -0.561 0.000 1.929 50 L HN 1.494 nan 8.230 nan 0.000 0.934 51 G N -0.718 108.021 108.800 -0.102 0.000 2.746 51 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.236 51 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.236 51 G C 0.634 175.633 174.900 0.166 0.000 1.172 51 G CA 1.387 46.510 45.100 0.039 0.000 0.736 51 G HN 0.981 nan 8.290 nan 0.000 0.519 52 T N -2.926 111.651 114.554 0.038 0.000 3.332 52 T HA 0.545 4.895 4.350 -0.000 0.000 0.304 52 T C 0.127 174.812 174.700 -0.025 0.000 0.971 52 T CA 0.072 62.204 62.100 0.054 0.000 0.954 52 T CB 0.721 69.617 68.868 0.045 0.000 1.175 52 T HN 0.324 nan 8.240 nan 0.000 0.519 53 K N 1.807 122.127 120.400 -0.134 0.000 2.235 53 K HA 0.440 4.760 4.320 -0.000 0.000 0.266 53 K C -0.653 175.992 176.600 0.075 0.000 0.980 53 K CA -0.948 55.226 56.287 -0.189 0.000 0.849 53 K CB 2.438 34.505 32.500 -0.722 0.000 1.098 53 K HN 0.192 nan 8.250 nan 0.000 0.445 54 L N 3.580 124.894 121.223 0.152 0.000 2.534 54 L HA -0.004 4.336 4.340 -0.000 0.000 0.271 54 L C 0.414 177.479 176.870 0.326 0.000 1.178 54 L CA 0.712 55.680 54.840 0.214 0.000 0.907 54 L CB -0.116 42.036 42.059 0.156 0.000 1.164 54 L HN 0.486 nan 8.230 nan 0.000 0.482 55 D N 2.216 122.787 120.400 0.284 0.000 2.377 55 D HA 0.001 4.641 4.640 -0.000 0.000 0.245 55 D C -0.317 176.005 176.300 0.037 0.000 1.196 55 D CA -0.092 53.994 54.000 0.143 0.000 0.962 55 D CB 1.407 42.251 40.800 0.072 0.000 1.127 55 D HN 0.600 nan 8.370 nan 0.000 0.471 56 S N -0.048 115.610 115.700 -0.070 0.000 2.673 56 S HA 0.196 4.666 4.470 -0.000 0.000 0.308 56 S C 1.152 175.747 174.600 -0.009 0.000 1.246 56 S CA 0.831 59.004 58.200 -0.046 0.000 1.077 56 S CB -0.575 62.572 63.200 -0.088 0.000 0.814 56 S HN 0.667 nan 8.310 nan 0.000 0.503 57 G N 3.224 112.032 108.800 0.014 0.000 2.187 57 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.261 57 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.261 57 G C 0.114 175.038 174.900 0.040 0.000 1.000 57 G CA 0.278 45.393 45.100 0.024 0.000 0.718 57 G HN 1.050 nan 8.290 nan 0.000 0.519 58 V N 1.091 121.039 119.914 0.055 0.000 2.509 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 58 V C -1.331 174.856 176.094 0.154 0.000 1.047 58 V CA -1.604 60.744 62.300 0.080 0.000 0.952 58 V CB 1.414 33.267 31.823 0.050 0.000 0.988 58 V HN 0.124 nan 8.190 nan 0.000 0.469 59 P HA 0.077 nan 4.420 nan 0.000 0.264 59 P C 0.157 177.607 177.300 0.251 0.000 1.193 59 P CA -0.115 63.121 63.100 0.227 0.000 0.763 59 P CB 0.335 32.192 31.700 0.261 0.000 0.810 60 D N 2.558 123.039 120.400 0.135 0.000 2.354 60 D HA -0.196 4.444 4.640 -0.000 0.000 0.216 60 D C 1.136 177.468 176.300 0.054 0.000 0.970 60 D CA 0.988 55.049 54.000 0.101 0.000 0.905 60 D CB -0.451 40.383 40.800 0.056 0.000 0.903 60 D HN 0.352 nan 8.370 nan 0.000 0.508 61 R N -0.650 119.843 120.500 -0.011 0.000 2.241 61 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 61 R C -0.023 176.095 176.300 -0.304 0.000 1.101 61 R CA 0.390 56.373 56.100 -0.196 0.000 0.995 61 R CB -0.314 29.790 30.300 -0.326 0.000 0.870 61 R HN 0.233 nan 8.270 nan 0.000 0.463 62 F N 0.248 120.201 119.950 0.004 0.000 2.394 62 F HA 0.251 4.778 4.527 -0.000 0.000 0.340 62 F C 0.360 176.147 175.800 -0.021 0.000 1.105 62 F CA -0.102 57.892 58.000 -0.010 0.000 1.124 62 F CB 1.832 40.853 39.000 0.036 0.000 1.145 62 F HN -0.293 nan 8.300 nan 0.000 0.505 63 T N 1.888 116.501 114.554 0.098 0.000 2.991 63 T HA 0.564 4.914 4.350 -0.000 0.000 0.303 63 T C -0.137 174.552 174.700 -0.020 0.000 1.015 63 T CA -0.929 61.195 62.100 0.041 0.000 1.007 63 T CB 1.532 70.400 68.868 0.000 0.000 1.034 63 T HN 0.833 nan 8.240 nan 0.000 0.446 64 G N 1.527 110.342 108.800 0.025 0.000 2.410 64 G HA2 0.749 4.709 3.960 -0.000 0.000 0.330 64 G HA3 0.749 4.709 3.960 -0.000 0.000 0.330 64 G C -0.522 174.441 174.900 0.104 0.000 1.142 64 G CA -0.576 44.549 45.100 0.040 0.000 0.902 64 G HN 0.970 nan 8.290 nan 0.000 0.491 65 S N -0.888 114.909 115.700 0.162 0.000 2.643 65 S HA 0.924 5.394 4.470 -0.000 0.000 0.270 65 S C -0.084 174.617 174.600 0.169 0.000 1.166 65 S CA 0.076 58.355 58.200 0.131 0.000 0.815 65 S CB 1.452 64.681 63.200 0.049 0.000 1.139 65 S HN 2.637 nan 8.310 nan 0.000 0.472 66 G N -0.025 108.802 108.800 0.046 0.000 2.555 66 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 66 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 66 G C -0.469 174.294 174.900 -0.227 0.000 1.275 66 G CA 0.122 45.147 45.100 -0.124 0.000 0.871 66 G HN 2.378 nan 8.290 nan 0.000 0.603 67 S N -1.268 114.156 115.700 -0.461 0.000 2.643 67 S HA 0.991 5.461 4.470 -0.000 0.000 0.270 67 S C 1.191 175.538 174.600 -0.422 0.000 1.166 67 S CA 0.660 58.653 58.200 -0.345 0.000 0.815 67 S CB 1.279 64.415 63.200 -0.106 0.000 1.139 67 S HN 3.062 nan 8.310 nan 0.000 0.472 68 G N 1.277 109.990 108.800 -0.146 0.000 3.274 68 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.313 68 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.313 68 G C 0.850 175.749 174.900 -0.003 0.000 1.295 68 G CA 1.694 46.759 45.100 -0.058 0.000 1.004 68 G HN 2.259 nan 8.290 nan 0.000 0.614 69 T N -2.373 112.117 114.554 -0.106 0.000 3.041 69 T HA 0.461 4.811 4.350 -0.000 0.000 0.276 69 T C -0.127 174.550 174.700 -0.038 0.000 0.948 69 T CA 1.042 63.180 62.100 0.063 0.000 0.885 69 T CB 0.799 69.716 68.868 0.080 0.000 1.175 69 T HN 0.414 nan 8.240 nan 0.000 0.529 70 D N 1.175 121.362 120.400 -0.355 0.000 2.349 70 D HA 0.618 5.258 4.640 -0.000 0.000 0.232 70 D C -1.279 174.704 176.300 -0.527 0.000 1.071 70 D CA -0.204 53.650 54.000 -0.243 0.000 0.832 70 D CB 0.862 41.583 40.800 -0.132 0.000 1.086 70 D HN 0.255 nan 8.370 nan 0.000 0.504 71 F N 0.616 120.671 119.950 0.175 0.000 2.551 71 F HA 0.557 5.084 4.527 -0.000 0.000 0.316 71 F C 0.493 176.539 175.800 0.411 0.000 1.089 71 F CA -0.706 57.464 58.000 0.283 0.000 0.915 71 F CB 2.296 41.474 39.000 0.295 0.000 1.186 71 F HN -0.030 nan 8.300 nan 0.000 0.456 72 T N 3.516 118.351 114.554 0.468 0.000 2.876 72 T HA 0.587 4.937 4.350 -0.000 0.000 0.289 72 T C -1.598 173.029 174.700 -0.123 0.000 1.014 72 T CA -0.510 61.712 62.100 0.204 0.000 0.986 72 T CB 1.825 70.731 68.868 0.065 0.000 1.021 72 T HN 0.408 nan 8.240 nan 0.000 0.458 73 L N 3.111 123.983 121.223 -0.585 0.000 2.329 73 L HA 0.703 5.043 4.340 -0.000 0.000 0.279 73 L C -0.788 175.822 176.870 -0.433 0.000 1.014 73 L CA -0.201 54.115 54.840 -0.872 0.000 0.814 73 L CB 1.040 42.118 42.059 -1.634 0.000 1.257 73 L HN 0.512 nan 8.230 nan 0.000 0.424 74 K N 5.365 125.599 120.400 -0.276 0.000 2.435 74 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 74 K C -1.469 175.017 176.600 -0.189 0.000 0.954 74 K CA -0.650 55.518 56.287 -0.199 0.000 0.820 74 K CB 2.469 34.887 32.500 -0.136 0.000 1.292 74 K HN 0.508 nan 8.250 nan 0.000 0.436 75 I N 1.990 122.423 120.570 -0.228 0.000 2.439 75 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 75 I C 1.261 177.234 176.117 -0.241 0.000 1.021 75 I CA -0.380 60.721 61.300 -0.332 0.000 1.091 75 I CB 1.977 39.757 38.000 -0.366 0.000 1.242 75 I HN 0.778 nan 8.210 nan 0.000 0.439 76 S N 6.031 121.596 115.700 -0.227 0.000 2.353 76 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 76 S C 0.810 175.326 174.600 -0.139 0.000 1.035 76 S CA 0.838 58.947 58.200 -0.151 0.000 1.025 76 S CB -0.181 62.944 63.200 -0.124 0.000 0.902 76 S HN 0.787 nan 8.310 nan 0.000 0.440 77 R N 0.308 120.710 120.500 -0.163 0.000 2.605 77 R HA 0.590 4.930 4.340 -0.000 0.000 0.291 77 R C -1.567 174.651 176.300 -0.135 0.000 1.226 77 R CA -0.719 55.306 56.100 -0.125 0.000 0.981 77 R CB 0.787 31.034 30.300 -0.089 0.000 1.215 77 R HN 0.052 nan 8.270 nan 0.000 0.428 78 V N 2.645 122.486 119.914 -0.121 0.000 2.720 78 V HA -0.057 4.063 4.120 -0.000 0.000 0.307 78 V C 0.614 176.672 176.094 -0.060 0.000 1.071 78 V CA 0.700 62.944 62.300 -0.093 0.000 1.199 78 V CB 0.340 32.127 31.823 -0.060 0.000 0.900 78 V HN 0.752 nan 8.190 nan 0.000 0.494 79 E N 1.991 122.171 120.200 -0.034 0.000 2.320 79 E HA 0.613 4.963 4.350 -0.000 0.000 0.264 79 E C 0.935 177.539 176.600 0.006 0.000 0.923 79 E CA -0.343 56.048 56.400 -0.015 0.000 0.796 79 E CB 1.882 31.578 29.700 -0.006 0.000 1.262 79 E HN 0.613 nan 8.360 nan 0.000 0.428 80 A N 1.424 124.241 122.820 -0.005 0.000 1.917 80 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 80 A C 1.480 179.072 177.584 0.013 0.000 1.182 80 A CA 1.873 53.904 52.037 -0.009 0.000 0.633 80 A CB -0.540 18.445 19.000 -0.026 0.000 0.819 80 A HN 0.609 nan 8.150 nan 0.000 0.448 81 E N 0.541 120.759 120.200 0.030 0.000 2.512 81 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 81 E C 0.467 177.123 176.600 0.094 0.000 1.083 81 E CA 0.574 57.002 56.400 0.046 0.000 0.873 81 E CB -0.053 29.674 29.700 0.046 0.000 0.897 81 E HN 0.536 nan 8.360 nan 0.000 0.514 82 D N 0.140 120.617 120.400 0.129 0.000 2.349 82 D HA 0.019 4.659 4.640 -0.000 0.000 0.215 82 D C 0.371 176.816 176.300 0.242 0.000 1.016 82 D CA 0.053 54.199 54.000 0.244 0.000 0.870 82 D CB -0.018 40.933 40.800 0.252 0.000 0.917 82 D HN 0.224 nan 8.370 nan 0.000 0.524 83 L N -0.791 120.512 121.223 0.134 0.000 2.439 83 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 83 L C 0.702 177.613 176.870 0.068 0.000 1.179 83 L CA 0.144 55.056 54.840 0.119 0.000 0.828 83 L CB 0.789 42.881 42.059 0.055 0.000 1.106 83 L HN 0.034 nan 8.230 nan 0.000 0.467 84 G N 1.140 109.986 108.800 0.077 0.000 2.340 84 G HA2 0.301 4.261 3.960 -0.000 0.000 0.282 84 G HA3 0.301 4.261 3.960 -0.000 0.000 0.282 84 G C -1.632 173.268 174.900 0.000 0.000 1.312 84 G CA -0.456 44.642 45.100 -0.003 0.000 0.942 84 G HN 0.732 nan 8.290 nan 0.000 0.495 85 V N 0.800 120.657 119.914 -0.095 0.000 2.398 85 V HA 0.575 4.695 4.120 -0.000 0.000 0.286 85 V C -0.766 175.146 176.094 -0.303 0.000 1.026 85 V CA -0.667 61.536 62.300 -0.162 0.000 0.868 85 V CB 0.959 32.610 31.823 -0.287 0.000 0.982 85 V HN 0.562 nan 8.190 nan 0.000 0.443 86 Y N 4.147 124.344 120.300 -0.173 0.000 2.308 86 Y HA 0.617 5.167 4.550 -0.000 0.000 0.329 86 Y C -0.278 175.570 175.900 -0.087 0.000 1.111 86 Y CA -0.362 57.742 58.100 0.007 0.000 1.179 86 Y CB 1.044 39.611 38.460 0.178 0.000 1.201 86 Y HN 0.526 nan 8.280 nan 0.000 0.483 87 Y N 1.015 121.537 120.300 0.370 0.000 2.536 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.347 87 Y C -0.200 175.817 175.900 0.195 0.000 1.000 87 Y CA -1.529 56.730 58.100 0.265 0.000 1.051 87 Y CB 1.565 40.146 38.460 0.202 0.000 1.259 87 Y HN 0.722 nan 8.280 nan 0.000 0.468 88 c N -0.002 118.678 118.600 0.134 0.000 2.435 88 c HA 0.790 5.360 4.570 -0.000 0.000 0.333 88 c C -1.298 172.791 174.090 -0.001 0.000 1.202 88 c CA -0.867 55.274 56.329 -0.313 0.000 1.830 88 c CB 0.975 42.939 42.510 -0.910 0.000 2.326 88 c HN 0.891 nan 8.230 nan 0.000 0.507 89 W N 4.171 125.261 121.300 -0.350 0.000 2.900 89 W HA 0.579 5.239 4.660 0.000 0.000 0.336 89 W C -1.250 175.026 176.519 -0.405 0.000 1.064 89 W CA -0.801 56.259 57.345 -0.475 0.000 1.237 89 W CB 1.536 30.627 29.460 -0.615 0.000 1.391 89 W HN 0.955 nan 8.180 nan 0.000 0.468 90 Q N 3.258 122.983 119.800 -0.125 0.000 2.293 90 Q HA 0.738 5.078 4.340 -0.000 0.000 0.261 90 Q C 0.077 175.913 176.000 -0.273 0.000 0.960 90 Q CA -0.517 55.150 55.803 -0.227 0.000 0.882 90 Q CB 2.000 30.679 28.738 -0.099 0.000 1.275 90 Q HN 0.627 nan 8.270 nan 0.000 0.445 91 G N 1.359 109.939 108.800 -0.368 0.000 3.993 91 G HA2 0.166 4.126 3.960 -0.000 0.000 0.294 91 G HA3 0.166 4.126 3.960 -0.000 0.000 0.294 91 G C 0.084 174.804 174.900 -0.301 0.000 1.043 91 G CA -0.136 44.617 45.100 -0.579 0.000 0.839 91 G HN 0.652 nan 8.290 nan 0.000 0.516 92 T N -0.092 114.430 114.554 -0.053 0.000 3.010 92 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 92 T C 0.352 174.926 174.700 -0.210 0.000 1.047 92 T CA 0.562 62.591 62.100 -0.119 0.000 1.140 92 T CB 0.112 68.802 68.868 -0.297 0.000 0.885 92 T HN 0.261 nan 8.240 nan 0.000 0.464 93 H N 0.263 119.483 119.070 0.250 0.000 2.587 93 H HA 0.347 4.903 4.556 -0.000 0.000 0.325 93 H C -1.145 174.203 175.328 0.033 0.000 1.012 93 H CA -1.574 54.576 56.048 0.170 0.000 1.213 93 H CB 0.632 30.446 29.762 0.086 0.000 1.431 93 H HN 0.161 nan 8.280 nan 0.000 0.492 94 F N 6.584 126.471 119.950 -0.105 0.000 2.456 94 F HA 0.269 4.795 4.527 -0.000 0.000 0.358 94 F C -1.863 173.784 175.800 -0.256 0.000 1.095 94 F CA -1.557 56.128 58.000 -0.524 0.000 1.216 94 F CB 0.767 39.557 39.000 -0.351 0.000 1.125 94 F HN 0.321 nan 8.300 nan 0.000 0.549 95 P HA 0.145 nan 4.420 nan 0.000 0.284 95 P C -1.581 175.355 177.300 -0.606 0.000 1.253 95 P CA -0.252 62.121 63.100 -1.211 0.000 0.800 95 P CB 0.560 31.684 31.700 -0.960 0.000 0.961 96 Y N 0.795 121.075 120.300 -0.034 0.000 2.526 96 Y HA 0.316 4.866 4.550 -0.000 0.000 0.330 96 Y C 1.575 177.538 175.900 0.105 0.000 1.156 96 Y CA 0.053 58.195 58.100 0.071 0.000 1.419 96 Y CB -0.147 38.393 38.460 0.134 0.000 1.250 96 Y HN 0.339 nan 8.280 nan 0.000 0.540 97 T N 0.110 114.782 114.554 0.196 0.000 2.906 97 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 97 T C -0.889 173.830 174.700 0.031 0.000 1.061 97 T CA -0.983 61.184 62.100 0.111 0.000 1.000 97 T CB 1.294 70.211 68.868 0.083 0.000 1.103 97 T HN 0.220 nan 8.240 nan 0.000 0.486 98 F N 0.342 120.284 119.950 -0.013 0.000 2.450 98 F HA 0.712 5.239 4.527 -0.000 0.000 0.328 98 F C 1.336 177.152 175.800 0.026 0.000 1.068 98 F CA -0.463 57.510 58.000 -0.045 0.000 1.007 98 F CB 1.090 39.935 39.000 -0.259 0.000 1.251 98 F HN 0.992 nan 8.300 nan 0.000 0.492 99 G N -0.236 108.731 108.800 0.278 0.000 2.588 99 G HA2 0.392 4.352 3.960 -0.000 0.000 0.281 99 G HA3 0.392 4.352 3.960 -0.000 0.000 0.281 99 G C 0.925 175.986 174.900 0.268 0.000 1.236 99 G CA -0.305 44.920 45.100 0.208 0.000 0.969 99 G HN 0.909 nan 8.290 nan 0.000 0.504 100 G N -1.561 107.357 108.800 0.197 0.000 2.744 100 G HA2 0.471 4.431 3.960 -0.000 0.000 0.211 100 G HA3 0.471 4.431 3.960 -0.000 0.000 0.211 100 G C 0.984 175.995 174.900 0.185 0.000 1.143 100 G CA 0.960 46.170 45.100 0.183 0.000 0.788 100 G HN 1.953 nan 8.290 nan 0.000 0.534 101 G N -1.646 107.244 108.800 0.150 0.000 2.705 101 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 101 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 101 G C -0.561 174.310 174.900 -0.048 0.000 1.285 101 G CA -0.332 44.669 45.100 -0.164 0.000 0.800 101 G HN 0.646 nan 8.290 nan 0.000 0.611 102 T N 1.688 116.223 114.554 -0.032 0.000 2.879 102 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 102 T C 0.058 174.806 174.700 0.081 0.000 0.993 102 T CA -0.624 61.512 62.100 0.060 0.000 0.975 102 T CB 1.711 70.653 68.868 0.122 0.000 0.981 102 T HN 0.718 nan 8.240 nan 0.000 0.439 103 K N 3.286 123.723 120.400 0.061 0.000 2.248 103 K HA 0.506 4.826 4.320 -0.000 0.000 0.281 103 K C -0.854 175.813 176.600 0.112 0.000 1.054 103 K CA -0.819 55.519 56.287 0.086 0.000 0.903 103 K CB 0.518 33.051 32.500 0.054 0.000 1.077 103 K HN 0.323 nan 8.250 nan 0.000 0.474 104 L N 4.675 126.001 121.223 0.172 0.000 2.265 104 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 104 L C -0.913 176.038 176.870 0.135 0.000 1.033 104 L CA 0.163 55.089 54.840 0.143 0.000 0.814 104 L CB 1.083 43.257 42.059 0.192 0.000 1.203 104 L HN 0.645 nan 8.230 nan 0.000 0.423 105 E N 5.588 125.859 120.200 0.119 0.000 2.204 105 E HA 0.402 4.752 4.350 -0.000 0.000 0.276 105 E C -0.783 175.894 176.600 0.129 0.000 0.974 105 E CA -0.952 55.538 56.400 0.149 0.000 0.815 105 E CB 2.205 32.021 29.700 0.194 0.000 1.119 105 E HN 0.446 nan 8.360 nan 0.000 0.393 106 I N 2.388 123.029 120.570 0.118 0.000 2.396 106 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 106 I C 0.202 176.345 176.117 0.043 0.000 0.999 106 I CA -0.696 60.635 61.300 0.052 0.000 1.310 106 I CB 0.969 38.963 38.000 -0.010 0.000 1.404 106 I HN 0.334 nan 8.210 nan 0.000 0.496 107 K N 7.298 127.691 120.400 -0.013 0.000 2.211 107 K HA 0.519 4.839 4.320 -0.000 0.000 0.275 107 K C -0.503 175.953 176.600 -0.239 0.000 1.024 107 K CA -0.394 55.854 56.287 -0.065 0.000 0.887 107 K CB 0.860 33.377 32.500 0.028 0.000 1.084 107 K HN 0.730 nan 8.250 nan 0.000 0.463 108 R N 2.077 122.247 120.500 -0.550 0.000 2.831 108 R HA 0.794 5.134 4.340 -0.000 0.000 0.266 108 R C -0.948 175.152 176.300 -0.333 0.000 1.051 108 R CA -1.205 54.640 56.100 -0.424 0.000 0.943 108 R CB 0.582 30.613 30.300 -0.447 0.000 1.228 108 R HN 0.448 nan 8.270 nan 0.000 0.467 109 A N 0.967 123.701 122.820 -0.143 0.000 2.466 109 A HA 0.149 4.469 4.320 -0.000 0.000 0.238 109 A C -0.428 177.211 177.584 0.092 0.000 1.074 109 A CA -0.101 51.931 52.037 -0.009 0.000 0.774 109 A CB -0.154 18.851 19.000 0.007 0.000 1.015 109 A HN 0.685 nan 8.150 nan 0.000 0.498 110 D N 0.101 120.619 120.400 0.198 0.000 2.400 110 D HA 0.430 5.069 4.640 -0.000 0.000 0.238 110 D C 0.086 176.538 176.300 0.253 0.000 1.157 110 D CA 1.509 55.702 54.000 0.321 0.000 0.889 110 D CB 0.900 41.860 40.800 0.267 0.000 1.199 110 D HN 0.777 nan 8.370 nan 0.000 0.436 111 A N 0.612 123.617 122.820 0.309 0.000 2.456 111 A HA 0.611 4.931 4.320 -0.000 0.000 0.288 111 A C -0.399 177.259 177.584 0.123 0.000 1.042 111 A CA -0.642 51.514 52.037 0.197 0.000 0.738 111 A CB 1.263 20.377 19.000 0.189 0.000 1.266 111 A HN 0.546 nan 8.150 nan 0.000 0.407 112 A N 3.887 126.737 122.820 0.050 0.000 2.386 112 A HA 0.733 5.053 4.320 -0.000 0.000 0.248 112 A C -2.214 175.345 177.584 -0.040 0.000 1.082 112 A CA -1.111 50.884 52.037 -0.070 0.000 0.789 112 A CB -0.274 18.722 19.000 -0.008 0.000 1.025 112 A HN 0.597 nan 8.150 nan 0.000 0.490 113 P HA 0.236 nan 4.420 nan 0.000 0.282 113 P C -0.638 176.680 177.300 0.029 0.000 1.249 113 P CA -0.097 63.008 63.100 0.008 0.000 0.806 113 P CB 0.976 32.573 31.700 -0.172 0.000 0.984 114 T N 2.267 116.875 114.554 0.089 0.000 2.811 114 T HA 0.265 4.615 4.350 -0.000 0.000 0.309 114 T C 0.250 175.009 174.700 0.098 0.000 1.005 114 T CA -0.208 61.938 62.100 0.076 0.000 0.955 114 T CB -0.103 68.815 68.868 0.082 0.000 0.970 114 T HN 0.086 nan 8.240 nan 0.000 0.496 115 V N 3.659 123.609 119.914 0.061 0.000 2.567 115 V HA 0.604 4.724 4.120 -0.000 0.000 0.289 115 V C 0.246 176.387 176.094 0.078 0.000 1.049 115 V CA -0.562 61.778 62.300 0.067 0.000 0.969 115 V CB 1.680 33.500 31.823 -0.006 0.000 0.995 115 V HN 0.874 nan 8.190 nan 0.000 0.471 116 S N 4.212 119.998 115.700 0.144 0.000 2.540 116 S HA 0.693 5.163 4.470 -0.000 0.000 0.275 116 S C -0.741 173.889 174.600 0.050 0.000 1.123 116 S CA -0.434 57.816 58.200 0.084 0.000 0.907 116 S CB 2.044 65.411 63.200 0.279 0.000 1.081 116 S HN 0.676 nan 8.310 nan 0.000 0.476 117 I N 2.206 122.637 120.570 -0.232 0.000 2.646 117 I HA 0.707 4.877 4.170 -0.000 0.000 0.299 117 I C -1.951 173.860 176.117 -0.509 0.000 1.036 117 I CA -1.078 60.151 61.300 -0.119 0.000 1.074 117 I CB 1.149 39.169 38.000 0.034 0.000 1.258 117 I HN 0.582 nan 8.210 nan 0.000 0.430 118 F N 6.241 126.127 119.950 -0.106 0.000 2.557 118 F HA 0.547 5.074 4.527 -0.000 0.000 0.316 118 F C -2.403 173.199 175.800 -0.330 0.000 1.141 118 F CA -2.193 55.677 58.000 -0.218 0.000 0.922 118 F CB 1.372 40.291 39.000 -0.135 0.000 1.194 118 F HN 0.216 nan 8.300 nan 0.000 0.443 119 P HA 0.300 nan 4.420 nan 0.000 0.274 119 P C -2.543 174.632 177.300 -0.208 0.000 1.246 119 P CA -1.232 61.600 63.100 -0.448 0.000 0.795 119 P CB 0.234 31.578 31.700 -0.593 0.000 1.006 120 P HA 0.048 nan 4.420 nan 0.000 0.271 120 P C -0.276 176.942 177.300 -0.136 0.000 1.233 120 P CA 0.036 62.980 63.100 -0.259 0.000 0.789 120 P CB 0.183 31.608 31.700 -0.458 0.000 0.951 121 S N -0.647 114.991 115.700 -0.103 0.000 2.616 121 S HA 0.222 4.692 4.470 -0.000 0.000 0.277 121 S C 1.141 175.719 174.600 -0.037 0.000 1.234 121 S CA -0.357 57.811 58.200 -0.052 0.000 1.028 121 S CB 0.830 64.003 63.200 -0.044 0.000 0.988 121 S HN 0.296 nan 8.310 nan 0.000 0.522 122 S N 1.867 117.560 115.700 -0.011 0.000 2.374 122 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 122 S C 1.657 176.253 174.600 -0.006 0.000 1.037 122 S CA 1.952 60.154 58.200 0.003 0.000 1.024 122 S CB -0.651 62.555 63.200 0.010 0.000 0.861 122 S HN 0.871 nan 8.310 nan 0.000 0.456 123 E N 1.399 121.591 120.200 -0.013 0.000 2.058 123 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 123 E C 2.199 178.784 176.600 -0.024 0.000 0.997 123 E CA 1.261 57.652 56.400 -0.016 0.000 0.801 123 E CB -0.313 29.376 29.700 -0.017 0.000 0.746 123 E HN 0.627 nan 8.360 nan 0.000 0.450 124 Q N 0.485 120.261 119.800 -0.039 0.000 2.124 124 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 124 Q C 2.108 178.080 176.000 -0.047 0.000 0.977 124 Q CA 1.043 56.814 55.803 -0.053 0.000 0.850 124 Q CB -0.092 28.597 28.738 -0.081 0.000 0.901 124 Q HN 0.307 nan 8.270 nan 0.000 0.429 125 L N 0.554 121.753 121.223 -0.040 0.000 1.970 125 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 125 L C 2.822 179.692 176.870 0.000 0.000 1.071 125 L CA 1.957 56.788 54.840 -0.015 0.000 0.751 125 L CB -1.112 40.957 42.059 0.016 0.000 0.889 125 L HN 0.465 nan 8.230 nan 0.000 0.432 126 T N -4.255 110.300 114.554 0.002 0.000 2.969 126 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 126 T C 1.813 176.512 174.700 -0.001 0.000 1.127 126 T CA 1.455 63.558 62.100 0.004 0.000 1.102 126 T CB -0.325 68.545 68.868 0.003 0.000 0.855 126 T HN 0.256 nan 8.240 nan 0.000 0.536 127 S N -0.119 115.575 115.700 -0.009 0.000 2.558 127 S HA 0.398 4.868 4.470 -0.000 0.000 0.217 127 S C 1.668 176.262 174.600 -0.011 0.000 0.975 127 S CA 0.675 58.868 58.200 -0.012 0.000 0.912 127 S CB -0.818 62.370 63.200 -0.020 0.000 0.776 127 S HN 1.216 nan 8.310 nan 0.000 0.526 128 G N -0.335 108.461 108.800 -0.007 0.000 2.144 128 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 128 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 128 G C 0.249 175.142 174.900 -0.012 0.000 0.988 128 G CA -0.143 44.955 45.100 -0.003 0.000 0.659 128 G HN 0.974 nan 8.290 nan 0.000 0.522 129 G N -1.088 107.694 108.800 -0.030 0.000 2.600 129 G HA2 0.961 4.921 3.960 -0.000 0.000 0.303 129 G HA3 0.961 4.921 3.960 -0.000 0.000 0.303 129 G C -0.518 174.324 174.900 -0.096 0.000 1.253 129 G CA -0.144 44.923 45.100 -0.055 0.000 0.974 129 G HN 1.712 nan 8.290 nan 0.000 0.483 130 A N 0.175 122.908 122.820 -0.145 0.000 2.497 130 A HA 0.718 5.038 4.320 -0.000 0.000 0.280 130 A C -0.589 176.810 177.584 -0.309 0.000 1.065 130 A CA -0.423 51.442 52.037 -0.287 0.000 0.781 130 A CB 1.292 20.096 19.000 -0.327 0.000 1.289 130 A HN 0.837 nan 8.150 nan 0.000 0.415 131 S N 0.937 116.443 115.700 -0.323 0.000 2.561 131 S HA 0.586 5.056 4.470 -0.000 0.000 0.303 131 S C -0.474 173.943 174.600 -0.306 0.000 1.110 131 S CA -0.494 57.533 58.200 -0.288 0.000 1.034 131 S CB 1.621 64.698 63.200 -0.205 0.000 1.010 131 S HN 0.768 nan 8.310 nan 0.000 0.482 132 V N 3.951 123.670 119.914 -0.325 0.000 2.328 132 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 132 V C -0.169 175.872 176.094 -0.089 0.000 1.021 132 V CA -0.669 61.516 62.300 -0.192 0.000 0.838 132 V CB 1.013 32.721 31.823 -0.191 0.000 0.999 132 V HN 0.657 nan 8.190 nan 0.000 0.447 133 V N 4.051 123.966 119.914 0.002 0.000 2.472 133 V HA 0.456 4.575 4.120 -0.000 0.000 0.290 133 V C 0.027 176.153 176.094 0.053 0.000 1.037 133 V CA -0.396 61.862 62.300 -0.070 0.000 0.908 133 V CB 1.688 33.305 31.823 -0.344 0.000 0.985 133 V HN 0.992 nan 8.190 nan 0.000 0.454 134 c N 6.194 124.781 118.600 -0.021 0.000 2.482 134 c HA 0.774 5.344 4.570 -0.000 0.000 0.317 134 c C -0.944 173.025 174.090 -0.202 0.000 1.197 134 c CA -0.651 55.664 56.329 -0.023 0.000 1.432 134 c CB 0.262 42.764 42.510 -0.014 0.000 2.062 134 c HN 0.688 nan 8.230 nan 0.000 0.471 135 F N 5.435 125.505 119.950 0.199 0.000 2.469 135 F HA 0.734 5.261 4.527 -0.000 0.000 0.332 135 F C -0.196 175.667 175.800 0.106 0.000 1.103 135 F CA -1.011 57.071 58.000 0.136 0.000 0.979 135 F CB 1.563 40.656 39.000 0.155 0.000 1.137 135 F HN 0.265 nan 8.300 nan 0.000 0.463 136 L N 4.466 125.885 121.223 0.326 0.000 2.417 136 L HA 0.416 4.756 4.340 -0.000 0.000 0.259 136 L C -0.664 176.452 176.870 0.410 0.000 1.023 136 L CA -0.443 54.539 54.840 0.237 0.000 0.901 136 L CB 0.490 42.584 42.059 0.059 0.000 1.227 136 L HN 0.417 nan 8.230 nan 0.000 0.454 137 N N 1.749 120.638 118.700 0.314 0.000 2.466 137 N HA 0.339 5.079 4.740 -0.000 0.000 0.294 137 N C -0.200 175.462 175.510 0.253 0.000 1.129 137 N CA -0.788 52.417 53.050 0.258 0.000 0.931 137 N CB 1.026 39.583 38.487 0.116 0.000 1.193 137 N HN 0.418 nan 8.380 nan 0.000 0.500 138 N N -0.311 118.462 118.700 0.122 0.000 2.642 138 N HA -0.218 4.522 4.740 -0.000 0.000 0.269 138 N C -1.318 174.284 175.510 0.154 0.000 1.073 138 N CA 0.617 53.704 53.050 0.061 0.000 0.748 138 N CB -1.530 36.990 38.487 0.055 0.000 0.894 138 N HN 0.475 nan 8.380 nan 0.000 0.548 139 F N -1.839 118.194 119.950 0.138 0.000 2.579 139 F HA 0.855 5.382 4.527 -0.000 0.000 0.324 139 F C -0.446 175.548 175.800 0.323 0.000 1.058 139 F CA -1.505 56.557 58.000 0.104 0.000 0.944 139 F CB 1.402 40.341 39.000 -0.102 0.000 1.245 139 F HN 0.027 nan 8.300 nan 0.000 0.477 140 Y N 2.263 122.824 120.300 0.435 0.000 2.482 140 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 140 Y C -2.985 173.218 175.900 0.504 0.000 1.091 140 Y CA -2.331 56.032 58.100 0.438 0.000 1.027 140 Y CB 2.578 41.199 38.460 0.269 0.000 1.306 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.115 nan 4.420 nan 0.000 0.277 141 P C -0.159 176.985 177.300 -0.259 0.000 1.271 141 P CA -0.180 62.372 63.100 -0.912 0.000 0.795 141 P CB 1.168 32.427 31.700 -0.734 0.000 1.101 142 K N -0.212 119.803 120.400 -0.641 0.000 2.160 142 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 142 K C 0.346 176.903 176.600 -0.071 0.000 1.047 142 K CA 1.347 57.255 56.287 -0.632 0.000 0.930 142 K CB -0.908 30.919 32.500 -1.123 0.000 0.720 142 K HN 0.281 nan 8.250 nan 0.000 0.450 143 D N 1.051 121.363 120.400 -0.147 0.000 2.434 143 D HA 0.189 4.829 4.640 -0.000 0.000 0.252 143 D C -0.762 175.523 176.300 -0.026 0.000 1.185 143 D CA 0.280 54.220 54.000 -0.100 0.000 0.886 143 D CB 0.371 41.072 40.800 -0.165 0.000 1.148 143 D HN 0.361 nan 8.370 nan 0.000 0.483 144 I N 2.676 123.260 120.570 0.024 0.000 2.785 144 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 144 I C -1.685 174.450 176.117 0.029 0.000 1.446 144 I CA -0.739 60.561 61.300 0.000 0.000 1.028 144 I CB 1.510 39.420 38.000 -0.150 0.000 1.349 144 I HN 0.379 nan 8.210 nan 0.000 0.438 145 N N 5.762 124.459 118.700 -0.006 0.000 2.442 145 N HA 0.507 5.247 4.740 -0.000 0.000 0.274 145 N C -1.461 174.036 175.510 -0.022 0.000 1.002 145 N CA -0.524 52.534 53.050 0.014 0.000 0.910 145 N CB 2.896 41.384 38.487 0.002 0.000 1.244 145 N HN 0.219 nan 8.380 nan 0.000 0.492 146 V N 2.672 122.579 119.914 -0.011 0.000 2.483 146 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 146 V C -0.678 175.372 176.094 -0.073 0.000 1.035 146 V CA -0.329 61.917 62.300 -0.089 0.000 0.896 146 V CB 1.370 33.121 31.823 -0.120 0.000 0.986 146 V HN 0.588 nan 8.190 nan 0.000 0.447 147 K N 5.575 125.887 120.400 -0.148 0.000 2.378 147 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 147 K C -1.845 174.659 176.600 -0.159 0.000 0.931 147 K CA -0.668 55.575 56.287 -0.072 0.000 0.794 147 K CB 1.550 34.028 32.500 -0.035 0.000 1.181 147 K HN 0.712 nan 8.250 nan 0.000 0.425 148 W N 3.081 124.386 121.300 0.010 0.000 2.469 148 W HA 0.418 5.078 4.660 0.000 0.000 0.320 148 W C -0.269 176.247 176.519 -0.005 0.000 1.086 148 W CA -0.531 56.824 57.345 0.018 0.000 1.211 148 W CB 1.546 31.027 29.460 0.034 0.000 1.298 148 W HN 0.270 nan 8.180 nan 0.000 0.525 149 K N 4.033 124.580 120.400 0.244 0.000 2.507 149 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 149 K C -1.009 175.600 176.600 0.016 0.000 0.943 149 K CA -0.720 55.618 56.287 0.084 0.000 0.808 149 K CB 1.803 34.307 32.500 0.006 0.000 1.142 149 K HN 0.360 nan 8.250 nan 0.000 0.426 150 I N 3.432 123.939 120.570 -0.105 0.000 2.330 150 I HA 0.090 4.260 4.170 -0.000 0.000 0.286 150 I C -0.391 175.509 176.117 -0.362 0.000 1.025 150 I CA -0.271 60.818 61.300 -0.352 0.000 1.197 150 I CB 0.925 38.685 38.000 -0.399 0.000 1.358 150 I HN 0.687 nan 8.210 nan 0.000 0.467 151 D N 5.622 125.812 120.400 -0.351 0.000 2.723 151 D HA -0.188 4.451 4.640 -0.000 0.000 0.236 151 D C 1.143 177.359 176.300 -0.140 0.000 1.138 151 D CA 1.475 55.343 54.000 -0.220 0.000 0.676 151 D CB -0.741 39.963 40.800 -0.161 0.000 1.069 151 D HN 1.117 nan 8.370 nan 0.000 0.430 152 G N -0.877 107.851 108.800 -0.120 0.000 2.320 152 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 152 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 152 G C 0.396 175.259 174.900 -0.063 0.000 1.033 152 G CA 0.682 45.736 45.100 -0.077 0.000 0.620 152 G HN 0.873 nan 8.290 nan 0.000 0.517 153 S N 0.806 116.458 115.700 -0.081 0.000 2.537 153 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 153 S C 0.278 174.856 174.600 -0.038 0.000 1.272 153 S CA 0.201 58.365 58.200 -0.060 0.000 1.050 153 S CB 1.178 64.332 63.200 -0.076 0.000 0.961 153 S HN 0.498 nan 8.310 nan 0.000 0.496 154 E N 2.253 122.448 120.200 -0.008 0.000 2.384 154 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 154 E C -0.339 176.281 176.600 0.035 0.000 1.012 154 E CA -0.294 56.122 56.400 0.028 0.000 0.901 154 E CB 0.488 30.205 29.700 0.028 0.000 0.967 154 E HN 0.407 nan 8.360 nan 0.000 0.435 155 R N 2.878 123.428 120.500 0.083 0.000 2.476 155 R HA 0.164 4.504 4.340 -0.000 0.000 0.305 155 R C -0.209 176.149 176.300 0.097 0.000 0.965 155 R CA -0.061 56.078 56.100 0.065 0.000 0.867 155 R CB 1.028 31.358 30.300 0.049 0.000 1.176 155 R HN 0.661 nan 8.270 nan 0.000 0.447 156 Q N 1.649 121.484 119.800 0.059 0.000 2.431 156 Q HA 0.233 4.573 4.340 -0.000 0.000 0.244 156 Q C -0.389 175.630 176.000 0.032 0.000 0.880 156 Q CA 0.023 55.866 55.803 0.066 0.000 0.954 156 Q CB 0.538 29.312 28.738 0.061 0.000 1.105 156 Q HN 0.540 nan 8.270 nan 0.000 0.558 157 N N 0.412 119.119 118.700 0.011 0.000 2.520 157 N HA 0.312 5.052 4.740 -0.000 0.000 0.273 157 N C 0.520 176.010 175.510 -0.033 0.000 1.155 157 N CA 0.994 54.042 53.050 -0.003 0.000 0.967 157 N CB 0.921 39.408 38.487 -0.000 0.000 1.092 157 N HN 0.296 nan 8.380 nan 0.000 0.457 158 G N -0.416 108.361 108.800 -0.038 0.000 2.159 158 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 158 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 158 G C -0.276 174.555 174.900 -0.116 0.000 0.977 158 G CA 0.020 45.078 45.100 -0.071 0.000 0.652 158 G HN 0.466 nan 8.290 nan 0.000 0.531 159 V N 1.309 121.170 119.914 -0.088 0.000 2.481 159 V HA 0.729 4.849 4.120 -0.000 0.000 0.286 159 V C 0.530 176.604 176.094 -0.034 0.000 1.042 159 V CA -0.433 61.807 62.300 -0.099 0.000 0.928 159 V CB 1.668 33.484 31.823 -0.013 0.000 0.986 159 V HN 0.310 nan 8.190 nan 0.000 0.462 160 L N 5.164 126.358 121.223 -0.048 0.000 2.410 160 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 160 L C -0.449 176.376 176.870 -0.074 0.000 0.983 160 L CA -0.391 54.426 54.840 -0.038 0.000 0.822 160 L CB 2.033 44.063 42.059 -0.049 0.000 1.285 160 L HN 0.644 nan 8.230 nan 0.000 0.409 161 N N 0.971 119.588 118.700 -0.140 0.000 2.335 161 N HA 0.672 5.412 4.740 -0.000 0.000 0.304 161 N C -1.219 173.900 175.510 -0.651 0.000 1.135 161 N CA -0.652 52.146 53.050 -0.419 0.000 0.817 161 N CB 2.301 40.462 38.487 -0.543 0.000 1.294 161 N HN 0.382 nan 8.380 nan 0.000 0.497 162 S N 0.742 115.945 115.700 -0.829 0.000 2.603 162 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 162 S C -1.896 172.442 174.600 -0.436 0.000 1.168 162 S CA -0.690 57.220 58.200 -0.482 0.000 0.963 162 S CB 0.623 63.752 63.200 -0.119 0.000 1.078 162 S HN 0.499 nan 8.310 nan 0.000 0.477 163 W N 2.897 124.276 121.300 0.131 0.000 2.627 163 W HA 0.428 5.088 4.660 -0.000 0.000 0.339 163 W C 0.374 176.968 176.519 0.125 0.000 1.058 163 W CA -0.924 56.513 57.345 0.154 0.000 1.223 163 W CB 1.565 31.119 29.460 0.158 0.000 1.389 163 W HN 0.714 nan 8.180 nan 0.000 0.541 164 T N -1.305 113.448 114.554 0.332 0.000 2.922 164 T HA 0.204 4.554 4.350 -0.000 0.000 0.285 164 T C 0.055 174.886 174.700 0.218 0.000 1.005 164 T CA -0.693 61.526 62.100 0.199 0.000 1.061 164 T CB 1.781 70.709 68.868 0.101 0.000 1.007 164 T HN 0.195 nan 8.240 nan 0.000 0.502 165 D N 1.105 121.586 120.400 0.135 0.000 2.363 165 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 165 D C 0.503 176.772 176.300 -0.053 0.000 1.236 165 D CA -0.077 53.989 54.000 0.110 0.000 0.927 165 D CB 0.506 41.343 40.800 0.062 0.000 1.150 165 D HN 0.730 nan 8.370 nan 0.000 0.458 166 Q N 0.858 120.523 119.800 -0.225 0.000 2.315 166 Q HA -0.083 4.257 4.340 -0.000 0.000 0.289 166 Q C -0.234 175.577 176.000 -0.315 0.000 1.044 166 Q CA 0.161 55.565 55.803 -0.665 0.000 0.920 166 Q CB 0.587 28.970 28.738 -0.592 0.000 1.214 166 Q HN 0.278 nan 8.270 nan 0.000 0.392 167 D N 1.759 121.973 120.400 -0.309 0.000 2.383 167 D HA -0.034 4.606 4.640 -0.000 0.000 0.252 167 D C 0.398 176.623 176.300 -0.125 0.000 1.166 167 D CA 0.285 54.187 54.000 -0.164 0.000 0.879 167 D CB 0.962 41.678 40.800 -0.140 0.000 1.164 167 D HN 0.693 nan 8.370 nan 0.000 0.462 168 S N 3.149 118.802 115.700 -0.078 0.000 2.607 168 S HA -0.058 4.411 4.470 -0.000 0.000 0.224 168 S C 1.291 175.866 174.600 -0.041 0.000 0.969 168 S CA 0.314 58.484 58.200 -0.050 0.000 0.927 168 S CB 0.363 63.546 63.200 -0.028 0.000 0.772 168 S HN 0.551 nan 8.310 nan 0.000 0.533 169 K N 1.407 121.776 120.400 -0.051 0.000 2.273 169 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 169 K C 0.783 177.354 176.600 -0.048 0.000 1.072 169 K CA 1.228 57.492 56.287 -0.040 0.000 0.953 169 K CB 0.063 32.543 32.500 -0.034 0.000 1.043 169 K HN 0.460 nan 8.250 nan 0.000 0.477 170 D N -0.964 119.400 120.400 -0.060 0.000 2.369 170 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 170 D C -0.052 176.196 176.300 -0.087 0.000 1.077 170 D CA 0.156 54.120 54.000 -0.061 0.000 0.842 170 D CB 0.727 41.500 40.800 -0.045 0.000 0.947 170 D HN 0.065 nan 8.370 nan 0.000 0.509 171 S N -1.023 114.609 115.700 -0.113 0.000 3.490 171 S HA -0.194 4.276 4.470 -0.000 0.000 0.301 171 S C 0.595 175.105 174.600 -0.151 0.000 1.233 171 S CA 1.061 59.170 58.200 -0.152 0.000 0.914 171 S CB -2.681 60.429 63.200 -0.150 0.000 1.047 171 S HN 0.840 nan 8.310 nan 0.000 0.602 172 T N -1.282 113.187 114.554 -0.141 0.000 2.897 172 T HA 0.748 5.098 4.350 -0.000 0.000 0.278 172 T C -0.323 174.186 174.700 -0.319 0.000 0.981 172 T CA -0.564 61.493 62.100 -0.071 0.000 0.973 172 T CB 0.971 69.827 68.868 -0.020 0.000 1.092 172 T HN 0.170 nan 8.240 nan 0.000 0.543 173 Y N -0.846 119.246 120.300 -0.346 0.000 2.562 173 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 173 Y C 0.426 175.841 175.900 -0.807 0.000 1.025 173 Y CA -0.862 56.920 58.100 -0.529 0.000 1.082 173 Y CB 2.664 40.750 38.460 -0.623 0.000 1.264 173 Y HN 0.786 nan 8.280 nan 0.000 0.478 174 S N 2.609 118.205 115.700 -0.173 0.000 2.599 174 S HA 0.766 5.236 4.470 -0.000 0.000 0.287 174 S C -1.326 173.462 174.600 0.313 0.000 1.105 174 S CA -0.889 57.359 58.200 0.082 0.000 0.899 174 S CB 2.036 65.280 63.200 0.073 0.000 1.100 174 S HN 0.660 nan 8.310 nan 0.000 0.482 175 M N 2.076 121.926 119.600 0.418 0.000 2.520 175 M HA 0.572 5.052 4.480 -0.000 0.000 0.280 175 M C -1.821 174.587 176.300 0.181 0.000 1.232 175 M CA -0.398 55.032 55.300 0.218 0.000 0.892 175 M CB 2.051 34.789 32.600 0.230 0.000 1.728 175 M HN 0.720 nan 8.290 nan 0.000 0.475 176 S N 1.966 117.685 115.700 0.032 0.000 2.532 176 S HA 0.697 5.167 4.470 -0.000 0.000 0.299 176 S C -1.204 173.347 174.600 -0.083 0.000 1.105 176 S CA -0.562 57.691 58.200 0.088 0.000 1.018 176 S CB 1.946 65.278 63.200 0.220 0.000 1.021 176 S HN 0.719 nan 8.310 nan 0.000 0.483 177 S N 2.212 117.899 115.700 -0.022 0.000 2.478 177 S HA 0.729 5.199 4.470 -0.000 0.000 0.312 177 S C -0.885 173.836 174.600 0.201 0.000 1.094 177 S CA -0.351 57.912 58.200 0.105 0.000 1.081 177 S CB 1.025 64.366 63.200 0.235 0.000 1.007 177 S HN 0.837 nan 8.310 nan 0.000 0.475 178 T N 4.965 119.557 114.554 0.062 0.000 2.841 178 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 178 T C -1.150 173.364 174.700 -0.310 0.000 0.991 178 T CA -0.443 61.599 62.100 -0.097 0.000 0.966 178 T CB 1.202 69.992 68.868 -0.131 0.000 0.962 178 T HN 0.524 nan 8.240 nan 0.000 0.438 179 L N 3.985 124.825 121.223 -0.637 0.000 2.280 179 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 179 L C -0.344 176.260 176.870 -0.443 0.000 1.023 179 L CA 0.145 54.530 54.840 -0.759 0.000 0.819 179 L CB 0.902 42.128 42.059 -1.387 0.000 1.212 179 L HN 0.607 nan 8.230 nan 0.000 0.420 180 T N 6.464 120.844 114.554 -0.290 0.000 2.794 180 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 180 T C -0.290 174.325 174.700 -0.143 0.000 0.987 180 T CA -0.376 61.603 62.100 -0.202 0.000 0.993 180 T CB 1.001 69.781 68.868 -0.145 0.000 0.939 180 T HN 0.481 nan 8.240 nan 0.000 0.449 181 L N 1.670 122.825 121.223 -0.113 0.000 2.359 181 L HA 0.627 4.967 4.340 -0.000 0.000 0.256 181 L C 0.675 177.540 176.870 -0.010 0.000 1.026 181 L CA -1.421 53.401 54.840 -0.030 0.000 0.828 181 L CB 2.171 44.257 42.059 0.046 0.000 1.406 181 L HN 0.672 nan 8.230 nan 0.000 0.413 182 T N -3.025 111.548 114.554 0.031 0.000 2.898 182 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 182 T C 0.851 175.595 174.700 0.074 0.000 1.049 182 T CA -0.461 61.659 62.100 0.034 0.000 1.095 182 T CB 1.375 70.265 68.868 0.037 0.000 0.976 182 T HN 0.753 nan 8.240 nan 0.000 0.539 183 K N 1.142 121.579 120.400 0.061 0.000 2.074 183 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 183 K C 1.406 178.091 176.600 0.141 0.000 1.048 183 K CA 2.225 58.576 56.287 0.107 0.000 0.926 183 K CB -0.369 32.172 32.500 0.067 0.000 0.713 183 K HN 0.725 nan 8.250 nan 0.000 0.444 184 D N 0.144 120.597 120.400 0.087 0.000 2.097 184 D HA -0.164 4.475 4.640 -0.000 0.000 0.195 184 D C 1.795 178.141 176.300 0.077 0.000 0.989 184 D CA 1.315 55.353 54.000 0.065 0.000 0.827 184 D CB 0.056 40.878 40.800 0.037 0.000 0.966 184 D HN 0.383 nan 8.370 nan 0.000 0.456 185 E N -1.032 119.236 120.200 0.112 0.000 2.150 185 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 185 E C 1.794 178.549 176.600 0.258 0.000 0.985 185 E CA 0.535 57.029 56.400 0.158 0.000 0.814 185 E CB -0.079 29.718 29.700 0.162 0.000 0.752 185 E HN 0.375 nan 8.360 nan 0.000 0.466 186 Y N 1.734 122.113 120.300 0.131 0.000 2.163 186 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 186 Y C 1.491 177.506 175.900 0.192 0.000 1.136 186 Y CA 1.962 60.164 58.100 0.169 0.000 1.147 186 Y CB -0.051 38.424 38.460 0.025 0.000 0.987 186 Y HN 0.041 nan 8.280 nan 0.000 0.509 187 E N -0.220 119.941 120.200 -0.065 0.000 2.516 187 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 187 E C 1.740 178.252 176.600 -0.147 0.000 1.069 187 E CA 0.201 56.505 56.400 -0.160 0.000 0.876 187 E CB -0.032 29.649 29.700 -0.032 0.000 0.843 187 E HN 0.478 nan 8.360 nan 0.000 0.530 188 R N 0.204 120.611 120.500 -0.156 0.000 2.317 188 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 188 R C 0.375 176.323 176.300 -0.587 0.000 0.914 188 R CA 0.372 56.273 56.100 -0.332 0.000 1.060 188 R CB 0.344 30.417 30.300 -0.379 0.000 1.015 188 R HN 0.193 nan 8.270 nan 0.000 0.498 189 H N -1.568 117.448 119.070 -0.089 0.000 2.855 189 H HA 0.172 4.728 4.556 -0.000 0.000 0.363 189 H C 0.018 175.236 175.328 -0.184 0.000 1.185 189 H CA -0.649 55.307 56.048 -0.153 0.000 1.174 189 H CB 2.115 31.749 29.762 -0.213 0.000 1.857 189 H HN -0.147 nan 8.280 nan 0.000 0.565 190 N N -0.548 118.081 118.700 -0.118 0.000 2.557 190 N HA -0.054 4.686 4.740 -0.000 0.000 0.217 190 N C -0.108 175.257 175.510 -0.242 0.000 1.062 190 N CA 0.187 53.158 53.050 -0.130 0.000 0.863 190 N CB 0.777 39.209 38.487 -0.091 0.000 1.390 190 N HN 0.315 nan 8.380 nan 0.000 0.445 191 S N -0.379 115.098 115.700 -0.372 0.000 2.499 191 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 191 S C -1.623 172.553 174.600 -0.707 0.000 1.219 191 S CA -0.388 57.571 58.200 -0.402 0.000 1.062 191 S CB 0.035 63.088 63.200 -0.246 0.000 0.978 191 S HN 0.230 nan 8.310 nan 0.000 0.489 192 Y N 2.464 122.544 120.300 -0.367 0.000 2.329 192 Y HA 0.390 4.940 4.550 -0.000 0.000 0.328 192 Y C 0.327 176.206 175.900 -0.036 0.000 0.992 192 Y CA -0.615 57.365 58.100 -0.199 0.000 1.151 192 Y CB 2.132 40.376 38.460 -0.360 0.000 1.150 192 Y HN 0.531 nan 8.280 nan 0.000 0.450 193 T N 1.933 116.595 114.554 0.180 0.000 2.887 193 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 193 T C -1.269 173.381 174.700 -0.083 0.000 1.021 193 T CA -0.613 61.529 62.100 0.069 0.000 1.000 193 T CB 1.596 70.455 68.868 -0.015 0.000 1.034 193 T HN 0.666 nan 8.240 nan 0.000 0.467 194 c N 3.071 121.506 118.600 -0.275 0.000 2.301 194 c HA 0.536 5.106 4.570 -0.000 0.000 0.323 194 c C -0.229 173.639 174.090 -0.369 0.000 1.265 194 c CA -0.444 55.495 56.329 -0.650 0.000 1.503 194 c CB -0.770 41.323 42.510 -0.694 0.000 2.195 194 c HN 0.923 nan 8.230 nan 0.000 0.477 195 E N 3.547 123.537 120.200 -0.349 0.000 2.145 195 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 195 E C -0.609 175.879 176.600 -0.187 0.000 0.906 195 E CA -0.180 56.098 56.400 -0.203 0.000 0.761 195 E CB 1.790 31.408 29.700 -0.136 0.000 1.116 195 E HN 0.830 nan 8.360 nan 0.000 0.408 196 A N 2.645 125.378 122.820 -0.144 0.000 2.303 196 A HA 0.524 4.844 4.320 -0.000 0.000 0.320 196 A C -0.203 177.336 177.584 -0.076 0.000 1.192 196 A CA -0.702 51.260 52.037 -0.125 0.000 0.821 196 A CB 0.962 19.874 19.000 -0.147 0.000 1.188 196 A HN 0.542 nan 8.150 nan 0.000 0.492 197 T N 0.245 114.767 114.554 -0.055 0.000 2.797 197 T HA 0.697 5.047 4.350 -0.000 0.000 0.279 197 T C -0.694 174.018 174.700 0.020 0.000 0.991 197 T CA -0.482 61.606 62.100 -0.020 0.000 0.979 197 T CB 1.028 69.879 68.868 -0.028 0.000 0.943 197 T HN 0.787 nan 8.240 nan 0.000 0.444 198 H N 2.223 121.243 119.070 -0.083 0.000 3.046 198 H HA 0.252 4.808 4.556 -0.000 0.000 0.363 198 H C 0.607 175.915 175.328 -0.034 0.000 1.203 198 H CA -0.692 55.308 56.048 -0.079 0.000 1.169 198 H CB 2.321 32.010 29.762 -0.121 0.000 1.851 198 H HN 0.857 nan 8.280 nan 0.000 0.546 199 K N 0.814 121.018 120.400 -0.327 0.000 2.520 199 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 199 K C 0.781 177.419 176.600 0.064 0.000 1.044 199 K CA 1.936 58.151 56.287 -0.120 0.000 0.938 199 K CB -0.172 32.223 32.500 -0.176 0.000 0.767 199 K HN 0.445 nan 8.250 nan 0.000 0.481 200 T N -2.408 112.316 114.554 0.282 0.000 3.148 200 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 200 T C 0.454 175.227 174.700 0.122 0.000 1.134 200 T CA -0.002 62.236 62.100 0.232 0.000 1.051 200 T CB 0.121 69.156 68.868 0.278 0.000 0.959 200 T HN 0.192 nan 8.240 nan 0.000 0.525 201 S N -0.744 115.012 115.700 0.093 0.000 2.570 201 S HA 0.350 4.820 4.470 -0.000 0.000 0.286 201 S C 0.522 175.141 174.600 0.031 0.000 1.143 201 S CA -0.176 58.054 58.200 0.050 0.000 0.921 201 S CB 1.427 64.651 63.200 0.040 0.000 1.108 201 S HN 0.110 nan 8.310 nan 0.000 0.456 202 T N 2.314 116.879 114.554 0.018 0.000 2.995 202 T HA 0.121 4.471 4.350 -0.000 0.000 0.269 202 T C 0.756 175.457 174.700 0.002 0.000 1.091 202 T CA 1.362 63.466 62.100 0.007 0.000 1.128 202 T CB -0.437 68.433 68.868 0.004 0.000 0.891 202 T HN 0.877 nan 8.240 nan 0.000 0.492 203 S N 3.087 118.789 115.700 0.003 0.000 2.457 203 S HA 0.569 5.039 4.470 -0.000 0.000 0.289 203 S C -2.696 171.900 174.600 -0.007 0.000 1.163 203 S CA -1.528 56.670 58.200 -0.004 0.000 1.078 203 S CB 1.368 64.566 63.200 -0.003 0.000 0.987 203 S HN 0.229 nan 8.310 nan 0.000 0.482 204 P HA 0.171 nan 4.420 nan 0.000 0.267 204 P C -0.515 176.766 177.300 -0.032 0.000 1.200 204 P CA -0.294 62.790 63.100 -0.026 0.000 0.772 204 P CB 0.433 32.111 31.700 -0.037 0.000 0.855 205 I N 2.232 122.777 120.570 -0.042 0.000 2.396 205 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 205 I C 0.364 176.443 176.117 -0.063 0.000 1.056 205 I CA -0.445 60.827 61.300 -0.046 0.000 1.365 205 I CB 0.823 38.791 38.000 -0.053 0.000 1.407 205 I HN 0.028 nan 8.210 nan 0.000 0.509 206 V N 7.425 127.308 119.914 -0.052 0.000 2.555 206 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 206 V C -0.047 176.019 176.094 -0.047 0.000 1.038 206 V CA -0.766 61.498 62.300 -0.060 0.000 0.887 206 V CB 1.915 33.710 31.823 -0.047 0.000 0.991 206 V HN 0.570 nan 8.190 nan 0.000 0.434 207 K N 2.951 123.317 120.400 -0.056 0.000 2.482 207 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 207 K C -0.751 175.863 176.600 0.023 0.000 0.936 207 K CA -0.339 55.935 56.287 -0.022 0.000 0.791 207 K CB 2.382 34.859 32.500 -0.038 0.000 1.213 207 K HN 0.957 nan 8.250 nan 0.000 0.428 208 S N 1.001 116.754 115.700 0.089 0.000 2.672 208 S HA 0.843 5.313 4.470 -0.000 0.000 0.271 208 S C -1.172 173.606 174.600 0.298 0.000 1.171 208 S CA -0.913 57.394 58.200 0.177 0.000 0.817 208 S CB 1.483 64.715 63.200 0.054 0.000 1.150 208 S HN 0.531 nan 8.310 nan 0.000 0.478 209 F N -1.233 118.779 119.950 0.105 0.000 2.719 209 F HA 0.748 5.275 4.527 -0.000 0.000 0.309 209 F C -1.932 173.959 175.800 0.153 0.000 1.138 209 F CA -0.955 57.106 58.000 0.102 0.000 0.943 209 F CB 0.850 39.908 39.000 0.096 0.000 1.304 209 F HN 0.597 nan 8.300 nan 0.000 0.445 210 N N 1.650 120.384 118.700 0.058 0.000 2.284 210 N HA 0.429 5.169 4.740 -0.000 0.000 0.300 210 N C -0.954 174.651 175.510 0.159 0.000 1.047 210 N CA -0.854 52.180 53.050 -0.026 0.000 0.821 210 N CB 2.483 40.965 38.487 -0.007 0.000 1.337 210 N HN 0.620 nan 8.380 nan 0.000 0.482 211 R N 1.006 121.586 120.500 0.134 0.000 2.758 211 R HA -0.007 4.333 4.340 -0.000 0.000 0.263 211 R C -0.292 176.083 176.300 0.125 0.000 1.010 211 R CA 0.357 56.571 56.100 0.190 0.000 1.114 211 R CB -0.081 30.265 30.300 0.078 0.000 0.985 211 R HN 0.612 nan 8.270 nan 0.000 0.439 212 N N 1.310 120.086 118.700 0.126 0.000 2.483 212 N HA -0.179 4.561 4.740 -0.000 0.000 0.280 212 N C -0.514 175.046 175.510 0.083 0.000 1.315 212 N CA 1.294 54.394 53.050 0.083 0.000 0.637 212 N CB -0.570 37.947 38.487 0.050 0.000 0.893 212 N HN 0.858 nan 8.380 nan 0.000 0.535 213 E N -1.176 119.075 120.200 0.086 0.000 2.198 213 E HA 0.126 4.476 4.350 -0.000 0.000 0.284 213 E C -0.919 175.721 176.600 0.065 0.000 1.064 213 E CA 0.372 56.817 56.400 0.074 0.000 2.132 213 E CB -0.109 29.645 29.700 0.090 0.000 2.672 213 E HN 0.544 nan 8.360 nan 0.000 1.133 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.758 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568