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 2wlf_1_C DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY K 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.359 176.300 0.098 0.000 1.140 5 M CA 0.000 55.333 55.300 0.055 0.000 0.988 5 M CB 0.000 32.612 32.600 0.019 0.000 1.302 6 Y N 0.844 121.139 120.300 -0.008 0.000 2.334 6 Y HA 0.797 5.351 4.550 0.007 0.000 0.328 6 Y C -0.436 175.461 175.900 -0.006 0.000 1.130 6 Y CA -0.010 58.085 58.100 -0.008 0.000 1.163 6 Y CB 1.307 39.761 38.460 -0.009 0.000 1.207 6 Y HN 0.754 nan 8.280 nan 0.000 0.471 7 S N 5.608 120.812 115.700 -0.827 0.000 2.603 7 S HA 0.334 4.806 4.470 0.003 0.000 0.274 7 S C -1.984 172.237 174.600 -0.632 0.000 1.168 7 S CA -0.687 57.154 58.200 -0.599 0.000 0.963 7 S CB 1.218 64.264 63.200 -0.258 0.000 1.078 7 S HN 0.823 nan 8.310 nan 0.000 0.477 8 E N 3.093 123.007 120.200 -0.477 0.000 2.308 8 E HA 0.389 4.741 4.350 0.003 0.000 0.275 8 E C -1.800 174.723 176.600 -0.128 0.000 0.890 8 E CA -0.340 55.893 56.400 -0.278 0.000 0.754 8 E CB 2.129 31.694 29.700 -0.226 0.000 1.207 8 E HN 0.780 nan 8.360 nan 0.000 0.426 9 Q N 2.766 122.520 119.800 -0.077 0.000 2.268 9 Q HA 0.607 4.949 4.340 0.003 0.000 0.266 9 Q C -0.661 175.326 176.000 -0.021 0.000 1.006 9 Q CA -0.047 55.730 55.803 -0.043 0.000 0.824 9 Q CB 1.543 30.253 28.738 -0.046 0.000 1.306 9 Q HN 0.831 nan 8.270 nan 0.000 0.424 10 G N 2.190 110.986 108.800 -0.007 0.000 2.298 10 G HA2 0.103 4.065 3.960 0.003 0.000 0.309 10 G HA3 0.103 4.065 3.960 0.003 0.000 0.309 10 G C -1.349 173.557 174.900 0.011 0.000 1.279 10 G CA -0.370 44.731 45.100 0.002 0.000 1.042 10 G HN 1.040 nan 8.290 nan 0.000 0.480 11 I N -2.904 117.675 120.570 0.015 0.000 2.892 11 I HA 0.731 4.903 4.170 0.003 0.000 0.306 11 I C 0.691 176.823 176.117 0.024 0.000 1.078 11 I CA -0.474 60.838 61.300 0.019 0.000 1.032 11 I CB 2.163 40.173 38.000 0.016 0.000 1.229 11 I HN 0.967 nan 8.210 nan 0.000 0.435 12 N N 2.677 121.394 118.700 0.027 0.000 2.702 12 N HA -0.200 4.542 4.740 0.003 0.000 0.255 12 N C -0.809 174.725 175.510 0.040 0.000 0.983 12 N CA 0.194 53.264 53.050 0.032 0.000 0.768 12 N CB -0.620 37.883 38.487 0.028 0.000 0.918 12 N HN 0.658 nan 8.380 nan 0.000 0.540 13 N N 0.864 119.591 118.700 0.046 0.000 2.419 13 N HA 0.112 4.854 4.740 0.003 0.000 0.264 13 N C -0.470 175.085 175.510 0.076 0.000 1.031 13 N CA 0.207 53.293 53.050 0.059 0.000 0.951 13 N CB 1.803 40.324 38.487 0.058 0.000 1.101 13 N HN 0.153 nan 8.380 nan 0.000 0.488 14 T N 2.779 117.381 114.554 0.080 0.000 2.823 14 T HA 0.653 5.005 4.350 0.003 0.000 0.279 14 T C -0.353 174.407 174.700 0.100 0.000 0.998 14 T CA -0.543 61.608 62.100 0.085 0.000 0.994 14 T CB 0.302 69.216 68.868 0.077 0.000 0.960 14 T HN 0.296 nan 8.240 nan 0.000 0.448 15 I N 5.278 125.898 120.570 0.084 0.000 2.531 15 I HA 0.357 4.529 4.170 0.003 0.000 0.283 15 I C -0.818 175.299 176.117 -0.000 0.000 1.083 15 I CA -0.930 60.405 61.300 0.058 0.000 1.071 15 I CB 1.644 39.687 38.000 0.071 0.000 1.210 15 I HN 0.487 nan 8.210 nan 0.000 0.450 16 N N 8.203 126.914 118.700 0.019 0.000 2.443 16 N HA 0.613 5.355 4.740 0.003 0.000 0.269 16 N C -0.903 174.494 175.510 -0.189 0.000 0.985 16 N CA -0.289 52.754 53.050 -0.013 0.000 0.921 16 N CB 2.609 41.202 38.487 0.176 0.000 1.195 16 N HN 0.487 nan 8.380 nan 0.000 0.492 17 I N 0.795 121.243 120.570 -0.204 0.000 2.503 17 I HA 0.106 4.277 4.170 0.003 0.000 0.282 17 I C 0.413 176.408 176.117 -0.204 0.000 1.059 17 I CA -0.558 60.587 61.300 -0.257 0.000 1.081 17 I CB 1.714 39.585 38.000 -0.214 0.000 1.210 17 I HN 0.312 nan 8.210 nan 0.000 0.450 18 S N 2.933 118.497 115.700 -0.227 0.000 2.558 18 S HA -0.034 4.438 4.470 0.003 0.000 0.287 18 S C 1.551 176.088 174.600 -0.106 0.000 1.321 18 S CA 0.536 58.654 58.200 -0.138 0.000 1.048 18 S CB 0.689 63.812 63.200 -0.128 0.000 0.844 18 S HN 0.795 nan 8.310 nan 0.000 0.512 19 T N 0.207 114.717 114.554 -0.072 0.000 3.118 19 T HA -0.012 4.340 4.350 0.003 0.000 0.260 19 T C 1.446 176.116 174.700 -0.050 0.000 1.139 19 T CA 0.982 63.047 62.100 -0.059 0.000 1.085 19 T CB -0.760 68.082 68.868 -0.043 0.000 0.934 19 T HN 0.761 nan 8.240 nan 0.000 0.518 20 T N -1.475 113.048 114.554 -0.051 0.000 3.107 20 T HA 0.320 4.672 4.350 0.003 0.000 0.249 20 T C 0.694 175.366 174.700 -0.048 0.000 1.096 20 T CA -0.485 61.591 62.100 -0.041 0.000 1.012 20 T CB -0.046 68.804 68.868 -0.031 0.000 0.977 20 T HN 0.232 nan 8.240 nan 0.000 0.527 21 S N 1.088 116.749 115.700 -0.066 0.000 2.651 21 S HA 0.722 5.193 4.470 0.003 0.000 0.291 21 S C -0.829 173.736 174.600 -0.058 0.000 1.141 21 S CA -0.746 57.412 58.200 -0.070 0.000 1.027 21 S CB 1.081 64.219 63.200 -0.105 0.000 1.043 21 S HN 0.184 nan 8.310 nan 0.000 0.530 22 L N 2.204 123.399 121.223 -0.047 0.000 2.322 22 L HA 0.477 4.818 4.340 0.003 0.000 0.281 22 L C 1.057 177.907 176.870 -0.033 0.000 1.014 22 L CA 0.028 54.847 54.840 -0.034 0.000 0.815 22 L CB 1.328 43.374 42.059 -0.022 0.000 1.247 22 L HN 0.892 nan 8.230 nan 0.000 0.421 23 T N -2.317 112.220 114.554 -0.029 0.000 3.296 23 T HA 0.274 4.625 4.350 0.003 0.000 0.285 23 T C 0.316 175.013 174.700 -0.005 0.000 1.014 23 T CA -0.736 61.353 62.100 -0.019 0.000 0.920 23 T CB -0.790 68.062 68.868 -0.027 0.000 1.143 23 T HN 0.375 nan 8.240 nan 0.000 0.522 24 N N 2.764 121.461 118.700 -0.004 0.000 2.292 24 N HA 0.362 5.104 4.740 0.003 0.000 0.258 24 N C 1.182 176.696 175.510 0.008 0.000 1.261 24 N CA 1.035 54.087 53.050 0.002 0.000 0.845 24 N CB -0.014 38.474 38.487 0.002 0.000 1.064 24 N HN 0.628 nan 8.380 nan 0.000 0.471 25 A N 0.328 123.153 122.820 0.010 0.000 2.899 25 A HA -0.221 4.101 4.320 0.003 0.000 0.257 25 A C 0.390 177.984 177.584 0.015 0.000 1.335 25 A CA 1.394 53.438 52.037 0.012 0.000 0.924 25 A CB -2.388 16.618 19.000 0.010 0.000 1.105 25 A HN 0.572 nan 8.150 nan 0.000 0.765 26 T N 2.103 116.668 114.554 0.018 0.000 2.799 26 T HA 0.531 4.883 4.350 0.003 0.000 0.286 26 T C -0.104 174.615 174.700 0.032 0.000 0.973 26 T CA -0.371 61.743 62.100 0.024 0.000 1.035 26 T CB 1.147 70.029 68.868 0.023 0.000 0.932 26 T HN 0.393 nan 8.240 nan 0.000 0.469 27 Q N 2.600 122.417 119.800 0.029 0.000 2.290 27 Q HA 0.485 4.826 4.340 0.003 0.000 0.259 27 Q C -0.942 175.080 176.000 0.036 0.000 0.941 27 Q CA -0.802 55.019 55.803 0.030 0.000 0.912 27 Q CB 2.111 30.856 28.738 0.012 0.000 1.244 27 Q HN 0.426 nan 8.270 nan 0.000 0.441 28 L N 1.945 123.203 121.223 0.059 0.000 2.333 28 L HA 0.561 4.903 4.340 0.003 0.000 0.280 28 L C -0.959 175.908 176.870 -0.006 0.000 1.004 28 L CA 0.117 54.996 54.840 0.065 0.000 0.820 28 L CB 2.200 44.353 42.059 0.158 0.000 1.247 28 L HN 0.463 nan 8.230 nan 0.000 0.416 29 T N 4.535 119.071 114.554 -0.029 0.000 2.879 29 T HA 0.637 4.989 4.350 0.003 0.000 0.290 29 T C -1.167 173.495 174.700 -0.064 0.000 0.993 29 T CA -0.368 61.683 62.100 -0.081 0.000 0.975 29 T CB 1.504 70.330 68.868 -0.069 0.000 0.981 29 T HN 0.325 nan 8.240 nan 0.000 0.439 30 V N 5.442 125.302 119.914 -0.090 0.000 2.409 30 V HA 0.558 4.680 4.120 0.003 0.000 0.290 30 V C -0.572 175.488 176.094 -0.058 0.000 1.017 30 V CA -0.705 61.565 62.300 -0.049 0.000 0.841 30 V CB 1.246 33.062 31.823 -0.012 0.000 1.003 30 V HN 0.802 nan 8.190 nan 0.000 0.426 31 I N 4.512 125.056 120.570 -0.044 0.000 2.439 31 I HA 0.858 5.030 4.170 0.003 0.000 0.283 31 I C 0.551 176.656 176.117 -0.021 0.000 1.023 31 I CA -0.103 61.174 61.300 -0.037 0.000 1.100 31 I CB 1.682 39.657 38.000 -0.042 0.000 1.238 31 I HN 0.844 nan 8.210 nan 0.000 0.445 32 G N 5.550 114.344 108.800 -0.010 0.000 2.320 32 G HA2 0.021 3.983 3.960 0.003 0.000 0.274 32 G HA3 0.021 3.983 3.960 0.003 0.000 0.274 32 G C -1.990 172.915 174.900 0.009 0.000 1.324 32 G CA -0.866 44.235 45.100 0.002 0.000 0.957 32 G HN 0.488 nan 8.290 nan 0.000 0.481 33 N N 0.158 118.867 118.700 0.015 0.000 2.262 33 N HA 0.448 5.190 4.740 0.003 0.000 0.295 33 N C -0.279 175.246 175.510 0.025 0.000 1.161 33 N CA -0.366 52.695 53.050 0.020 0.000 0.767 33 N CB 1.719 40.217 38.487 0.018 0.000 1.499 33 N HN 0.808 nan 8.380 nan 0.000 0.476 34 N N -0.166 118.551 118.700 0.029 0.000 2.721 34 N HA -0.173 4.569 4.740 0.003 0.000 0.249 34 N C -1.187 174.347 175.510 0.039 0.000 1.072 34 N CA 0.527 53.596 53.050 0.033 0.000 0.710 34 N CB -0.924 37.580 38.487 0.027 0.000 0.993 34 N HN 0.502 nan 8.380 nan 0.000 0.547 35 N N 0.250 118.976 118.700 0.044 0.000 2.487 35 N HA 0.457 5.199 4.740 0.003 0.000 0.292 35 N C -0.600 174.951 175.510 0.069 0.000 1.108 35 N CA -0.140 52.942 53.050 0.053 0.000 0.956 35 N CB 1.564 40.078 38.487 0.045 0.000 1.176 35 N HN 0.042 nan 8.380 nan 0.000 0.484 36 S N 0.316 116.066 115.700 0.084 0.000 2.547 36 S HA 0.523 4.995 4.470 0.003 0.000 0.281 36 S C -0.630 174.049 174.600 0.131 0.000 1.118 36 S CA -0.719 57.545 58.200 0.107 0.000 0.947 36 S CB 1.925 65.190 63.200 0.108 0.000 1.053 36 S HN 0.226 nan 8.310 nan 0.000 0.482 37 V N 3.579 123.577 119.914 0.141 0.000 2.525 37 V HA 0.467 4.589 4.120 0.003 0.000 0.299 37 V C -1.607 174.580 176.094 0.155 0.000 1.034 37 V CA -0.607 61.773 62.300 0.134 0.000 0.863 37 V CB 1.451 33.333 31.823 0.098 0.000 0.999 37 V HN 0.899 nan 8.190 nan 0.000 0.423 38 Y N 5.981 126.291 120.300 0.017 0.000 2.350 38 Y HA 0.743 5.291 4.550 -0.003 0.000 0.338 38 Y C -0.668 175.111 175.900 -0.201 0.000 0.961 38 Y CA -0.877 57.182 58.100 -0.068 0.000 1.100 38 Y CB 1.578 40.027 38.460 -0.018 0.000 1.179 38 Y HN 0.544 nan 8.280 nan 0.000 0.454 39 I N 6.594 126.633 120.570 -0.885 0.000 2.439 39 I HA 0.426 4.598 4.170 0.003 0.000 0.285 39 I C 0.641 176.164 176.117 -0.990 0.000 1.021 39 I CA -0.701 60.169 61.300 -0.718 0.000 1.091 39 I CB 1.572 39.354 38.000 -0.363 0.000 1.242 39 I HN 0.855 nan 8.210 nan 0.000 0.439 40 G N 4.848 113.198 108.800 -0.749 0.000 2.485 40 G HA2 0.155 4.117 3.960 0.003 0.000 0.260 40 G HA3 0.155 4.117 3.960 0.003 0.000 0.260 40 G C -0.214 174.559 174.900 -0.211 0.000 1.459 40 G CA -0.459 44.407 45.100 -0.389 0.000 1.060 40 G HN 0.636 nan 8.290 nan 0.000 0.546 41 N N 0.430 119.086 118.700 -0.074 0.000 2.518 41 N HA 0.220 4.962 4.740 0.003 0.000 0.283 41 N C -0.107 175.377 175.510 -0.043 0.000 1.119 41 N CA -0.343 52.676 53.050 -0.051 0.000 0.983 41 N CB 0.588 39.071 38.487 -0.007 0.000 1.139 41 N HN 0.456 nan 8.380 nan 0.000 0.465 42 N N -0.509 118.166 118.700 -0.043 0.000 2.758 42 N HA -0.183 4.559 4.740 0.003 0.000 0.248 42 N C -1.152 174.338 175.510 -0.034 0.000 1.076 42 N CA 0.453 53.485 53.050 -0.030 0.000 0.696 42 N CB -1.684 36.794 38.487 -0.013 0.000 0.979 42 N HN 0.365 nan 8.380 nan 0.000 0.550 43 C N 0.649 119.917 119.300 -0.054 0.000 2.351 43 C HA 0.458 4.920 4.460 0.003 0.000 0.359 43 C C 0.925 175.890 174.990 -0.041 0.000 1.193 43 C CA -0.531 58.455 59.018 -0.053 0.000 2.270 43 C CB 1.350 29.038 27.740 -0.087 0.000 2.369 43 C HN 0.156 nan 8.230 nan 0.000 0.553 44 K N 2.754 123.138 120.400 -0.028 0.000 2.559 44 K HA 0.478 4.800 4.320 0.003 0.000 0.249 44 K C -1.306 175.288 176.600 -0.010 0.000 0.958 44 K CA -0.281 55.995 56.287 -0.018 0.000 0.901 44 K CB 0.986 33.482 32.500 -0.007 0.000 1.124 44 K HN 0.413 nan 8.250 nan 0.000 0.437 45 I N 4.431 124.992 120.570 -0.014 0.000 2.460 45 I HA 0.157 4.329 4.170 0.003 0.000 0.277 45 I C 0.102 176.223 176.117 0.008 0.000 1.057 45 I CA -0.855 60.444 61.300 -0.002 0.000 1.179 45 I CB 0.498 38.489 38.000 -0.015 0.000 1.329 45 I HN 0.254 nan 8.210 nan 0.000 0.478 46 V N 1.750 121.676 119.914 0.020 0.000 2.815 46 V HA 0.659 4.780 4.120 0.003 0.000 0.314 46 V C 0.794 176.905 176.094 0.028 0.000 1.064 46 V CA -0.599 61.713 62.300 0.020 0.000 0.952 46 V CB 1.802 33.637 31.823 0.019 0.000 1.020 46 V HN 0.730 nan 8.190 nan 0.000 0.439 47 S N 1.426 117.139 115.700 0.022 0.000 3.521 47 S HA -0.161 4.311 4.470 0.003 0.000 0.362 47 S C 0.521 175.136 174.600 0.024 0.000 1.044 47 S CA 1.111 59.323 58.200 0.021 0.000 1.091 47 S CB -1.833 61.380 63.200 0.021 0.000 0.908 47 S HN 1.230 nan 8.310 nan 0.000 0.473 48 S N 1.396 117.112 115.700 0.027 0.000 2.621 48 S HA 0.575 5.046 4.470 0.003 0.000 0.302 48 S C 0.015 174.631 174.600 0.026 0.000 1.093 48 S CA -0.868 57.352 58.200 0.032 0.000 1.017 48 S CB 1.272 64.498 63.200 0.043 0.000 1.077 48 S HN 0.435 nan 8.310 nan 0.000 0.517 49 N N 2.021 120.736 118.700 0.025 0.000 2.524 49 N HA 0.424 5.166 4.740 0.003 0.000 0.261 49 N C -1.635 173.889 175.510 0.022 0.000 0.998 49 N CA -0.157 52.905 53.050 0.019 0.000 0.915 49 N CB 0.518 39.012 38.487 0.010 0.000 1.187 49 N HN 0.541 nan 8.380 nan 0.000 0.507 50 I N 2.351 122.935 120.570 0.023 0.000 2.436 50 I HA 0.411 4.583 4.170 0.003 0.000 0.289 50 I C 0.155 176.278 176.117 0.009 0.000 1.010 50 I CA -0.739 60.576 61.300 0.024 0.000 1.098 50 I CB 2.026 40.048 38.000 0.037 0.000 1.266 50 I HN 0.135 nan 8.210 nan 0.000 0.434 51 R N 6.321 126.818 120.500 -0.005 0.000 2.483 51 R HA 0.553 4.894 4.340 0.003 0.000 0.303 51 R C -2.034 174.234 176.300 -0.054 0.000 0.987 51 R CA -0.864 55.215 56.100 -0.035 0.000 0.881 51 R CB 1.719 31.990 30.300 -0.048 0.000 1.177 51 R HN 0.473 nan 8.270 nan 0.000 0.451 52 L N 4.148 125.342 121.223 -0.048 0.000 2.298 52 L HA 0.459 4.801 4.340 0.003 0.000 0.284 52 L C -0.466 176.359 176.870 -0.074 0.000 1.013 52 L CA -0.368 54.441 54.840 -0.052 0.000 0.824 52 L CB 1.516 43.572 42.059 -0.006 0.000 1.221 52 L HN 0.406 nan 8.230 nan 0.000 0.418 53 K N 2.592 122.920 120.400 -0.120 0.000 2.613 53 K HA 0.842 5.163 4.320 0.003 0.000 0.248 53 K C -0.332 176.231 176.600 -0.062 0.000 0.959 53 K CA 0.097 56.322 56.287 -0.102 0.000 0.855 53 K CB 1.327 33.738 32.500 -0.148 0.000 1.143 53 K HN 0.686 nan 8.250 nan 0.000 0.437 54 G N 2.056 110.847 108.800 -0.016 0.000 2.302 54 G HA2 0.013 3.975 3.960 0.003 0.000 0.264 54 G HA3 0.013 3.975 3.960 0.003 0.000 0.264 54 G C -1.742 173.170 174.900 0.020 0.000 1.335 54 G CA -0.987 44.123 45.100 0.017 0.000 0.982 54 G HN 0.514 nan 8.290 nan 0.000 0.473 55 N N 1.458 120.176 118.700 0.030 0.000 2.319 55 N HA 0.500 5.242 4.740 0.003 0.000 0.305 55 N C -0.051 175.479 175.510 0.033 0.000 1.103 55 N CA -0.362 52.705 53.050 0.028 0.000 0.815 55 N CB 1.214 39.717 38.487 0.026 0.000 1.288 55 N HN 0.671 nan 8.380 nan 0.000 0.493 56 N N 0.294 119.013 118.700 0.032 0.000 2.727 56 N HA -0.189 4.552 4.740 0.003 0.000 0.251 56 N C -0.838 174.697 175.510 0.041 0.000 1.040 56 N CA 0.661 53.732 53.050 0.034 0.000 0.712 56 N CB -1.262 37.243 38.487 0.029 0.000 0.912 56 N HN 0.535 nan 8.380 nan 0.000 0.545 57 I N 0.557 121.154 120.570 0.044 0.000 2.437 57 I HA 0.302 4.474 4.170 0.003 0.000 0.298 57 I C 0.791 176.947 176.117 0.065 0.000 0.984 57 I CA -0.530 60.801 61.300 0.052 0.000 1.214 57 I CB 1.807 39.833 38.000 0.044 0.000 1.365 57 I HN 0.117 nan 8.210 nan 0.000 0.469 58 T N 4.127 118.726 114.554 0.075 0.000 2.840 58 T HA 0.582 4.933 4.350 0.003 0.000 0.287 58 T C -0.887 173.888 174.700 0.124 0.000 0.991 58 T CA -0.681 61.479 62.100 0.101 0.000 0.964 58 T CB 1.533 70.454 68.868 0.089 0.000 0.954 58 T HN 0.316 nan 8.240 nan 0.000 0.438 59 L N 4.369 125.680 121.223 0.147 0.000 2.319 59 L HA 0.788 5.130 4.340 0.003 0.000 0.281 59 L C -1.617 175.396 176.870 0.238 0.000 1.005 59 L CA -1.187 53.748 54.840 0.159 0.000 0.828 59 L CB 0.947 43.070 42.059 0.107 0.000 1.227 59 L HN 0.803 nan 8.230 nan 0.000 0.415 60 F N 6.440 126.454 119.950 0.106 0.000 2.477 60 F HA 0.698 5.228 4.527 0.004 0.000 0.335 60 F C -1.047 174.840 175.800 0.145 0.000 1.130 60 F CA -0.614 57.481 58.000 0.159 0.000 0.948 60 F CB 1.089 40.155 39.000 0.110 0.000 1.154 60 F HN 0.342 nan 8.300 nan 0.000 0.439 61 I N 6.525 126.887 120.570 -0.347 0.000 2.439 61 I HA 0.496 4.668 4.170 0.003 0.000 0.285 61 I C 0.238 176.095 176.117 -0.434 0.000 1.021 61 I CA -0.725 60.425 61.300 -0.251 0.000 1.091 61 I CB 1.525 39.441 38.000 -0.141 0.000 1.242 61 I HN 0.784 nan 8.210 nan 0.000 0.439 62 A N 5.400 128.074 122.820 -0.244 0.000 2.256 62 A HA 0.248 4.570 4.320 0.003 0.000 0.276 62 A C -0.074 177.482 177.584 -0.046 0.000 1.259 62 A CA -0.278 51.699 52.037 -0.099 0.000 0.813 62 A CB 0.183 19.274 19.000 0.151 0.000 1.200 62 A HN 0.648 nan 8.150 nan 0.000 0.506 63 D N 0.270 120.687 120.400 0.029 0.000 2.362 63 D HA 0.283 4.925 4.640 0.003 0.000 0.242 63 D C -0.452 175.854 176.300 0.011 0.000 1.132 63 D CA 0.632 54.640 54.000 0.013 0.000 0.907 63 D CB 0.384 41.209 40.800 0.043 0.000 1.195 63 D HN 0.434 nan 8.370 nan 0.000 0.429 64 D N -0.349 120.049 120.400 -0.003 0.000 2.772 64 D HA -0.150 4.492 4.640 0.003 0.000 0.233 64 D C -0.644 175.660 176.300 0.006 0.000 1.143 64 D CA 0.441 54.444 54.000 0.004 0.000 0.700 64 D CB -1.254 39.557 40.800 0.019 0.000 1.076 64 D HN 0.035 nan 8.370 nan 0.000 0.430 65 V N 0.497 120.406 119.914 -0.009 0.000 2.472 65 V HA 0.300 4.421 4.120 0.003 0.000 0.290 65 V C 0.613 176.701 176.094 -0.010 0.000 1.037 65 V CA -0.312 61.985 62.300 -0.006 0.000 0.908 65 V CB 2.078 33.892 31.823 -0.014 0.000 0.985 65 V HN -0.016 nan 8.190 nan 0.000 0.454 66 E N 5.269 125.468 120.200 -0.001 0.000 2.191 66 E HA 0.617 4.969 4.350 0.003 0.000 0.263 66 E C -1.282 175.324 176.600 0.010 0.000 0.881 66 E CA -0.416 55.985 56.400 0.001 0.000 0.757 66 E CB 2.461 32.163 29.700 0.002 0.000 1.147 66 E HN 0.509 nan 8.360 nan 0.000 0.414 67 I N 3.336 123.918 120.570 0.021 0.000 2.533 67 I HA 0.400 4.572 4.170 0.003 0.000 0.290 67 I C -0.623 175.531 176.117 0.061 0.000 1.056 67 I CA -0.708 60.622 61.300 0.050 0.000 1.057 67 I CB 1.935 39.967 38.000 0.053 0.000 1.240 67 I HN 0.428 nan 8.210 nan 0.000 0.423 68 M N 5.694 125.349 119.600 0.091 0.000 2.106 68 M HA 0.518 5.000 4.480 0.003 0.000 0.288 68 M C 0.222 176.592 176.300 0.117 0.000 0.941 68 M CA 0.029 55.384 55.300 0.092 0.000 0.934 68 M CB 1.548 34.205 32.600 0.095 0.000 1.551 68 M HN 0.847 nan 8.290 nan 0.000 0.437 69 G N 3.638 112.486 108.800 0.079 0.000 2.149 69 G HA2 -0.218 3.743 3.960 0.003 0.000 0.235 69 G HA3 -0.218 3.743 3.960 0.003 0.000 0.235 69 G C -0.770 174.158 174.900 0.047 0.000 1.018 69 G CA 0.179 45.311 45.100 0.054 0.000 0.728 69 G HN 0.776 nan 8.290 nan 0.000 0.508 70 L N 0.791 122.064 121.223 0.083 0.000 2.360 70 L HA 0.663 5.005 4.340 0.003 0.000 0.276 70 L C 0.253 177.156 176.870 0.055 0.000 1.121 70 L CA -0.467 54.435 54.840 0.103 0.000 0.845 70 L CB 1.530 43.687 42.059 0.164 0.000 1.143 70 L HN 0.098 nan 8.230 nan 0.000 0.452 71 V N 5.891 125.823 119.914 0.031 0.000 2.328 71 V HA 0.338 4.459 4.120 0.003 0.000 0.278 71 V C -0.261 175.863 176.094 0.050 0.000 1.021 71 V CA -0.427 61.889 62.300 0.025 0.000 0.838 71 V CB 0.996 32.818 31.823 -0.001 0.000 0.999 71 V HN 0.950 nan 8.190 nan 0.000 0.447 72 C N 4.746 124.077 119.300 0.052 0.000 2.396 72 C HA 0.774 5.236 4.460 0.003 0.000 0.321 72 C C 0.076 175.090 174.990 0.041 0.000 1.233 72 C CA -0.189 58.867 59.018 0.063 0.000 1.440 72 C CB 1.144 28.927 27.740 0.072 0.000 2.110 72 C HN 0.827 nan 8.230 nan 0.000 0.473 73 S N 5.092 120.823 115.700 0.051 0.000 2.605 73 S HA 0.841 5.313 4.470 0.003 0.000 0.308 73 S C -1.403 173.224 174.600 0.045 0.000 1.113 73 S CA -0.416 57.797 58.200 0.022 0.000 1.049 73 S CB 0.544 63.779 63.200 0.058 0.000 1.001 73 S HN 0.642 nan 8.310 nan 0.000 0.480 74 L N 5.083 126.286 121.223 -0.033 0.000 2.362 74 L HA 0.589 4.931 4.340 0.003 0.000 0.275 74 L C -0.317 176.495 176.870 -0.097 0.000 0.998 74 L CA -0.334 54.521 54.840 0.025 0.000 0.820 74 L CB 1.572 43.653 42.059 0.036 0.000 1.270 74 L HN 0.701 nan 8.230 nan 0.000 0.415 75 H N -0.718 118.364 119.070 0.020 0.000 2.570 75 H HA 0.596 5.154 4.556 0.003 0.000 0.342 75 H C 0.161 175.500 175.328 0.019 0.000 1.245 75 H CA -0.582 55.475 56.048 0.015 0.000 1.318 75 H CB 1.181 30.947 29.762 0.007 0.000 1.694 75 H HN 0.610 nan 8.280 nan 0.000 0.592 76 S N 0.710 116.494 115.700 0.141 0.000 2.558 76 S HA -0.063 4.409 4.470 0.003 0.000 0.291 76 S C 0.028 174.672 174.600 0.074 0.000 1.306 76 S CA 0.176 58.424 58.200 0.080 0.000 1.056 76 S CB -0.040 63.199 63.200 0.065 0.000 0.836 76 S HN 0.804 nan 8.310 nan 0.000 0.504 77 D N 0.007 120.440 120.400 0.055 0.000 3.076 77 D HA -0.152 4.490 4.640 0.003 0.000 0.218 77 D C -0.207 176.124 176.300 0.051 0.000 1.156 77 D CA 1.033 55.061 54.000 0.046 0.000 0.921 77 D CB -2.157 38.667 40.800 0.039 0.000 1.113 77 D HN 0.602 nan 8.370 nan 0.000 0.418 78 C N 0.830 120.168 119.300 0.064 0.000 2.365 78 C HA 0.716 5.178 4.460 0.003 0.000 0.349 78 C C 0.768 175.796 174.990 0.064 0.000 1.191 78 C CA -0.281 58.778 59.018 0.068 0.000 2.114 78 C CB 1.647 29.442 27.740 0.092 0.000 2.367 78 C HN 0.449 nan 8.230 nan 0.000 0.530 79 S N 1.693 117.431 115.700 0.063 0.000 2.548 79 S HA 0.734 5.205 4.470 0.003 0.000 0.276 79 S C -1.324 173.323 174.600 0.078 0.000 1.129 79 S CA -0.617 57.625 58.200 0.070 0.000 0.931 79 S CB 1.345 64.580 63.200 0.058 0.000 1.068 79 S HN 0.656 nan 8.310 nan 0.000 0.480 80 L N 2.349 123.629 121.223 0.096 0.000 2.333 80 L HA 0.596 4.938 4.340 0.003 0.000 0.280 80 L C -0.873 176.082 176.870 0.142 0.000 1.004 80 L CA -0.103 54.798 54.840 0.103 0.000 0.820 80 L CB 1.610 43.727 42.059 0.096 0.000 1.247 80 L HN 0.877 nan 8.230 nan 0.000 0.416 81 Q N 6.333 126.216 119.800 0.139 0.000 2.330 81 Q HA 0.605 4.947 4.340 0.003 0.000 0.269 81 Q C -1.335 174.774 176.000 0.182 0.000 1.022 81 Q CA -0.487 55.440 55.803 0.208 0.000 0.796 81 Q CB 2.763 31.586 28.738 0.142 0.000 1.271 81 Q HN 0.620 nan 8.270 nan 0.000 0.450 82 I N 2.647 123.352 120.570 0.224 0.000 2.439 82 I HA 0.211 4.383 4.170 0.003 0.000 0.283 82 I C -0.059 176.166 176.117 0.179 0.000 1.023 82 I CA -0.808 60.580 61.300 0.146 0.000 1.100 82 I CB 1.510 39.558 38.000 0.080 0.000 1.238 82 I HN 0.389 nan 8.210 nan 0.000 0.445 83 Q N 3.354 123.253 119.800 0.165 0.000 2.308 83 Q HA 0.547 4.889 4.340 0.003 0.000 0.207 83 Q C 0.200 176.278 176.000 0.130 0.000 1.035 83 Q CA -0.549 55.363 55.803 0.181 0.000 1.008 83 Q CB 1.065 29.893 28.738 0.150 0.000 1.168 83 Q HN 0.725 nan 8.270 nan 0.000 0.565 84 A N 0.906 123.802 122.820 0.126 0.000 2.445 84 A HA 0.182 4.504 4.320 0.003 0.000 0.242 84 A C 0.474 178.107 177.584 0.081 0.000 1.075 84 A CA 0.088 52.180 52.037 0.092 0.000 0.777 84 A CB 0.152 19.205 19.000 0.088 0.000 1.013 84 A HN 0.690 nan 8.150 nan 0.000 0.493 85 K N -0.715 119.722 120.400 0.062 0.000 3.553 85 K HA -0.127 4.195 4.320 0.003 0.000 0.303 85 K C 0.217 176.859 176.600 0.070 0.000 1.327 85 K CA 1.444 57.769 56.287 0.062 0.000 0.983 85 K CB -2.374 30.170 32.500 0.074 0.000 1.275 85 K HN 0.810 nan 8.250 nan 0.000 0.453 86 T N 2.340 116.933 114.554 0.065 0.000 2.907 86 T HA 0.257 4.609 4.350 0.003 0.000 0.298 86 T C 0.494 175.209 174.700 0.024 0.000 1.017 86 T CA 0.464 62.598 62.100 0.057 0.000 1.118 86 T CB 1.056 69.954 68.868 0.049 0.000 0.948 86 T HN 0.311 nan 8.240 nan 0.000 0.531 87 T N 1.546 116.104 114.554 0.007 0.000 2.885 87 T HA 0.804 5.156 4.350 0.003 0.000 0.285 87 T C -0.552 174.118 174.700 -0.050 0.000 1.019 87 T CA -1.037 61.052 62.100 -0.018 0.000 1.010 87 T CB 1.186 70.039 68.868 -0.024 0.000 1.022 87 T HN 0.486 nan 8.240 nan 0.000 0.466 88 M N 1.642 121.223 119.600 -0.031 0.000 2.322 88 M HA 0.563 5.045 4.480 0.003 0.000 0.286 88 M C 0.339 176.693 176.300 0.089 0.000 1.111 88 M CA -0.753 54.538 55.300 -0.014 0.000 0.941 88 M CB 2.699 35.265 32.600 -0.056 0.000 1.671 88 M HN 0.997 nan 8.290 nan 0.000 0.470 89 G N 1.281 110.174 108.800 0.156 0.000 2.641 89 G HA2 0.423 4.384 3.960 0.003 0.000 0.239 89 G HA3 0.423 4.384 3.960 0.003 0.000 0.239 89 G C -0.526 174.576 174.900 0.337 0.000 1.402 89 G CA -0.857 44.292 45.100 0.081 0.000 1.046 89 G HN 0.806 nan 8.290 nan 0.000 0.565 90 N N -0.131 118.894 118.700 0.541 0.000 2.412 90 N HA 0.411 5.153 4.740 0.003 0.000 0.254 90 N C 0.253 175.574 175.510 -0.315 0.000 1.232 90 N CA 0.771 53.904 53.050 0.138 0.000 0.880 90 N CB 0.614 39.113 38.487 0.020 0.000 1.076 90 N HN 0.793 nan 8.380 nan 0.000 0.458 91 G N 0.526 109.004 108.800 -0.536 0.000 2.320 91 G HA2 0.240 4.202 3.960 0.003 0.000 0.296 91 G HA3 0.240 4.202 3.960 0.003 0.000 0.296 91 G C -1.992 172.612 174.900 -0.494 0.000 1.306 91 G CA -0.664 43.752 45.100 -1.140 0.000 0.836 91 G HN 0.549 nan 8.290 nan 0.000 0.517 92 E N -0.749 119.256 120.200 -0.325 0.000 2.290 92 E HA 0.663 5.015 4.350 0.003 0.000 0.274 92 E C -1.461 175.226 176.600 0.145 0.000 0.889 92 E CA -0.775 55.615 56.400 -0.017 0.000 0.760 92 E CB 2.027 31.705 29.700 -0.038 0.000 1.206 92 E HN 0.461 nan 8.360 nan 0.000 0.419 93 I N 3.019 123.678 120.570 0.147 0.000 2.534 93 I HA 0.331 4.503 4.170 0.003 0.000 0.288 93 I C -0.930 175.251 176.117 0.107 0.000 1.077 93 I CA -0.581 60.807 61.300 0.147 0.000 1.051 93 I CB 2.506 40.603 38.000 0.161 0.000 1.234 93 I HN 0.447 nan 8.210 nan 0.000 0.425 94 T N 6.866 121.479 114.554 0.098 0.000 2.848 94 T HA 0.660 5.012 4.350 0.003 0.000 0.285 94 T C -0.465 174.291 174.700 0.094 0.000 0.995 94 T CA -0.382 61.777 62.100 0.099 0.000 0.970 94 T CB 1.498 70.415 68.868 0.082 0.000 0.976 94 T HN 0.271 nan 8.240 nan 0.000 0.441 95 I N 2.428 123.073 120.570 0.125 0.000 2.478 95 I HA 0.772 4.944 4.170 0.003 0.000 0.287 95 I C 0.010 176.211 176.117 0.139 0.000 1.042 95 I CA -0.892 60.472 61.300 0.107 0.000 1.067 95 I CB 1.663 39.722 38.000 0.100 0.000 1.233 95 I HN 0.748 nan 8.210 nan 0.000 0.431 96 A N 3.838 126.677 122.820 0.032 0.000 2.507 96 A HA 0.728 5.050 4.320 0.003 0.000 0.284 96 A C -0.257 177.310 177.584 -0.029 0.000 1.281 96 A CA -0.525 51.475 52.037 -0.062 0.000 0.744 96 A CB 0.937 19.764 19.000 -0.288 0.000 1.332 96 A HN 0.788 nan 8.150 nan 0.000 0.454 97 E N 0.060 120.229 120.200 -0.051 0.000 2.360 97 E HA -0.214 4.138 4.350 0.003 0.000 0.238 97 E C -0.588 176.026 176.600 0.023 0.000 1.186 97 E CA 0.754 57.150 56.400 -0.007 0.000 0.719 97 E CB -1.721 27.982 29.700 0.005 0.000 1.236 97 E HN 0.639 nan 8.360 nan 0.000 0.386 98 K N -2.537 117.883 120.400 0.033 0.000 2.975 98 K HA -0.250 4.072 4.320 0.003 0.000 0.257 98 K C 0.570 177.191 176.600 0.035 0.000 1.005 98 K CA 0.889 57.199 56.287 0.039 0.000 0.738 98 K CB -1.572 30.947 32.500 0.031 0.000 1.236 98 K HN 0.498 nan 8.250 nan 0.000 0.483 99 G N 0.717 109.540 108.800 0.038 0.000 2.671 99 G HA2 0.555 4.516 3.960 0.003 0.000 0.275 99 G HA3 0.555 4.516 3.960 0.003 0.000 0.275 99 G C -1.029 173.896 174.900 0.042 0.000 1.368 99 G CA -0.569 44.553 45.100 0.035 0.000 1.044 99 G HN 0.083 nan 8.290 nan 0.000 0.543 100 K N -0.694 119.730 120.400 0.039 0.000 2.501 100 K HA 0.582 4.904 4.320 0.003 0.000 0.252 100 K C -1.532 175.094 176.600 0.045 0.000 0.934 100 K CA -0.632 55.680 56.287 0.042 0.000 0.797 100 K CB 1.925 34.444 32.500 0.032 0.000 1.270 100 K HN 0.351 nan 8.250 nan 0.000 0.431 101 I N 2.994 123.596 120.570 0.053 0.000 2.465 101 I HA 0.283 4.455 4.170 0.003 0.000 0.291 101 I C -0.564 175.587 176.117 0.056 0.000 1.014 101 I CA -0.650 60.681 61.300 0.053 0.000 1.093 101 I CB 2.168 40.203 38.000 0.058 0.000 1.267 101 I HN 0.679 nan 8.210 nan 0.000 0.431 102 S N 6.591 122.321 115.700 0.051 0.000 2.542 102 S HA 0.793 5.265 4.470 0.003 0.000 0.293 102 S C -0.806 173.826 174.600 0.054 0.000 1.089 102 S CA -0.776 57.458 58.200 0.057 0.000 0.961 102 S CB 2.283 65.513 63.200 0.049 0.000 1.062 102 S HN 0.463 nan 8.310 nan 0.000 0.483 103 I N 1.817 122.425 120.570 0.063 0.000 2.478 103 I HA 0.499 4.671 4.170 0.003 0.000 0.287 103 I C 0.862 177.026 176.117 0.078 0.000 1.042 103 I CA -0.739 60.594 61.300 0.054 0.000 1.067 103 I CB 1.991 40.008 38.000 0.028 0.000 1.233 103 I HN 0.948 nan 8.210 nan 0.000 0.431 104 G N 4.857 113.709 108.800 0.087 0.000 2.553 104 G HA2 0.302 4.263 3.960 0.003 0.000 0.278 104 G HA3 0.302 4.263 3.960 0.003 0.000 0.278 104 G C -0.310 174.665 174.900 0.125 0.000 1.349 104 G CA -0.562 44.603 45.100 0.108 0.000 1.037 104 G HN 0.524 nan 8.290 nan 0.000 0.508 105 K N -0.164 120.318 120.400 0.137 0.000 2.382 105 K HA 0.193 4.515 4.320 0.003 0.000 0.275 105 K C 0.067 176.779 176.600 0.187 0.000 1.009 105 K CA 0.508 56.881 56.287 0.143 0.000 0.970 105 K CB 0.582 33.156 32.500 0.124 0.000 0.934 105 K HN 0.593 nan 8.250 nan 0.000 0.479 106 D N 1.151 121.653 120.400 0.169 0.000 2.723 106 D HA -0.185 4.457 4.640 0.003 0.000 0.236 106 D C -1.008 175.461 176.300 0.282 0.000 1.138 106 D CA 0.312 54.440 54.000 0.213 0.000 0.676 106 D CB -1.186 39.762 40.800 0.246 0.000 1.069 106 D HN 0.416 nan 8.370 nan 0.000 0.430 107 C N 0.530 119.953 119.300 0.204 0.000 2.422 107 C HA 0.699 5.161 4.460 0.003 0.000 0.364 107 C C 0.927 175.980 174.990 0.105 0.000 1.251 107 C CA -0.658 58.472 59.018 0.187 0.000 2.441 107 C CB 1.000 28.791 27.740 0.086 0.000 2.393 107 C HN 0.597 nan 8.230 nan 0.000 0.606 108 M N 2.617 122.202 119.600 -0.024 0.000 2.090 108 M HA 0.478 4.959 4.480 0.003 0.000 0.277 108 M C -1.907 174.318 176.300 -0.125 0.000 0.935 108 M CA -0.379 54.824 55.300 -0.161 0.000 0.966 108 M CB 0.489 32.829 32.600 -0.433 0.000 1.635 108 M HN 0.439 nan 8.290 nan 0.000 0.446 109 L N 4.340 125.498 121.223 -0.109 0.000 2.276 109 L HA 0.680 5.022 4.340 0.003 0.000 0.286 109 L C 0.305 177.185 176.870 0.017 0.000 1.024 109 L CA -0.110 54.677 54.840 -0.089 0.000 0.826 109 L CB 1.227 43.072 42.059 -0.357 0.000 1.211 109 L HN 0.744 nan 8.230 nan 0.000 0.422 110 A N 2.546 125.416 122.820 0.083 0.000 2.366 110 A HA 0.315 4.637 4.320 0.003 0.000 0.249 110 A C 0.022 177.690 177.584 0.140 0.000 1.084 110 A CA -0.200 51.870 52.037 0.055 0.000 0.794 110 A CB -0.253 18.807 19.000 0.100 0.000 1.034 110 A HN 0.754 nan 8.150 nan 0.000 0.491 111 H N -0.635 118.498 119.070 0.106 0.000 3.092 111 H HA 0.249 4.807 4.556 0.003 0.000 0.332 111 H C 1.489 176.799 175.328 -0.031 0.000 1.029 111 H CA 1.334 57.400 56.048 0.029 0.000 1.376 111 H CB 0.377 30.137 29.762 -0.003 0.000 1.329 111 H HN 1.283 nan 8.280 nan 0.000 0.598 112 G N 1.868 110.659 108.800 -0.016 0.000 2.159 112 G HA2 -0.265 3.697 3.960 0.003 0.000 0.227 112 G HA3 -0.265 3.697 3.960 0.003 0.000 0.227 112 G C -0.148 174.688 174.900 -0.106 0.000 0.986 112 G CA 0.065 45.105 45.100 -0.100 0.000 0.651 112 G HN 0.792 nan 8.290 nan 0.000 0.523 113 Y N 0.228 120.531 120.300 0.004 0.000 2.425 113 Y HA 0.696 5.248 4.550 0.003 0.000 0.331 113 Y C 0.339 176.243 175.900 0.007 0.000 1.157 113 Y CA -0.746 57.350 58.100 -0.005 0.000 1.372 113 Y CB 0.936 39.396 38.460 0.000 0.000 1.253 113 Y HN 0.214 nan 8.280 nan 0.000 0.536 114 E N 5.252 125.533 120.200 0.136 0.000 2.185 114 E HA 0.502 4.854 4.350 0.003 0.000 0.261 114 E C -1.664 175.019 176.600 0.138 0.000 0.879 114 E CA -0.676 55.784 56.400 0.101 0.000 0.756 114 E CB 0.931 30.655 29.700 0.041 0.000 1.152 114 E HN 0.852 nan 8.360 nan 0.000 0.416 115 I N 5.103 125.770 120.570 0.162 0.000 2.466 115 I HA 0.498 4.670 4.170 0.003 0.000 0.289 115 I C -0.476 175.700 176.117 0.097 0.000 1.026 115 I CA -0.834 60.542 61.300 0.125 0.000 1.078 115 I CB 1.698 39.776 38.000 0.130 0.000 1.249 115 I HN 0.452 nan 8.210 nan 0.000 0.429 116 R N 3.845 124.391 120.500 0.076 0.000 2.604 116 R HA 0.388 4.730 4.340 0.003 0.000 0.270 116 R C -0.672 175.658 176.300 0.050 0.000 1.052 116 R CA -0.855 55.282 56.100 0.061 0.000 0.902 116 R CB 1.053 31.385 30.300 0.052 0.000 1.233 116 R HN 0.592 nan 8.270 nan 0.000 0.455 117 N N 0.922 119.648 118.700 0.043 0.000 2.280 117 N HA -0.002 4.740 4.740 0.003 0.000 0.192 117 N C -0.701 174.821 175.510 0.020 0.000 1.109 117 N CA 0.001 53.072 53.050 0.035 0.000 0.855 117 N CB 1.033 39.542 38.487 0.037 0.000 0.974 117 N HN 0.618 nan 8.380 nan 0.000 0.482 118 T N -0.969 113.590 114.554 0.009 0.000 2.894 118 T HA 0.272 4.624 4.350 0.003 0.000 0.309 118 T C -0.918 173.769 174.700 -0.022 0.000 1.208 118 T CA -0.531 61.557 62.100 -0.021 0.000 1.016 118 T CB 1.516 70.350 68.868 -0.057 0.000 1.192 118 T HN -0.149 nan 8.240 nan 0.000 0.491 119 D N 2.635 123.011 120.400 -0.040 0.000 2.354 119 D HA 0.112 4.754 4.640 0.003 0.000 0.209 119 D C 1.295 177.566 176.300 -0.049 0.000 1.015 119 D CA 0.226 54.214 54.000 -0.019 0.000 0.867 119 D CB 0.209 40.999 40.800 -0.016 0.000 0.933 119 D HN 0.506 nan 8.370 nan 0.000 0.520 120 M N -0.305 119.193 119.600 -0.170 0.000 2.949 120 M HA -0.206 4.276 4.480 0.003 0.000 0.194 120 M C -0.650 175.195 176.300 -0.759 0.000 0.618 120 M CA 1.359 56.412 55.300 -0.412 0.000 0.742 120 M CB -1.746 30.622 32.600 -0.388 0.000 2.662 120 M HN 0.241 nan 8.290 nan 0.000 0.291 121 H N -0.919 118.095 119.070 -0.093 0.000 2.974 121 H HA 0.550 5.107 4.556 0.003 0.000 0.366 121 H C -2.425 172.799 175.328 -0.175 0.000 1.155 121 H CA -1.309 54.675 56.048 -0.106 0.000 1.186 121 H CB 2.114 31.832 29.762 -0.072 0.000 1.799 121 H HN -0.007 nan 8.280 nan 0.000 0.541 122 P HA 0.346 nan 4.420 nan 0.000 0.282 122 P C -0.259 176.737 177.300 -0.506 0.000 1.249 122 P CA -0.358 62.490 63.100 -0.420 0.000 0.806 122 P CB 1.511 32.845 31.700 -0.611 0.000 0.984 123 I N 3.121 123.393 120.570 -0.497 0.000 2.406 123 I HA 0.318 4.490 4.170 0.003 0.000 0.290 123 I C -0.338 175.536 176.117 -0.406 0.000 0.999 123 I CA -0.910 60.174 61.300 -0.360 0.000 1.124 123 I CB 1.091 38.994 38.000 -0.163 0.000 1.289 123 I HN 0.289 nan 8.210 nan 0.000 0.441 124 Y N 3.251 123.537 120.300 -0.022 0.000 2.487 124 Y HA 0.355 4.907 4.550 0.003 0.000 0.337 124 Y C 0.674 176.570 175.900 -0.007 0.000 1.076 124 Y CA -0.848 57.243 58.100 -0.016 0.000 1.115 124 Y CB 1.663 40.116 38.460 -0.012 0.000 1.235 124 Y HN 0.419 nan 8.280 nan 0.000 0.468 125 S N 1.686 117.484 115.700 0.165 0.000 2.531 125 S HA 0.085 4.556 4.470 0.003 0.000 0.279 125 S C 0.835 175.486 174.600 0.085 0.000 1.305 125 S CA -0.530 57.727 58.200 0.095 0.000 1.058 125 S CB 0.256 63.499 63.200 0.071 0.000 0.899 125 S HN 0.669 nan 8.310 nan 0.000 0.493 126 L N 5.060 126.317 121.223 0.058 0.000 2.291 126 L HA 0.121 4.463 4.340 0.003 0.000 0.214 126 L C 2.118 179.003 176.870 0.024 0.000 1.120 126 L CA 1.602 56.464 54.840 0.037 0.000 0.799 126 L CB -0.897 41.179 42.059 0.028 0.000 0.925 126 L HN 0.784 nan 8.230 nan 0.000 0.446 127 E N -0.205 120.011 120.200 0.028 0.000 2.072 127 E HA -0.151 4.200 4.350 0.003 0.000 0.190 127 E C 0.986 177.597 176.600 0.018 0.000 0.982 127 E CA 1.355 57.768 56.400 0.020 0.000 0.803 127 E CB 0.075 29.788 29.700 0.021 0.000 0.755 127 E HN 0.600 nan 8.360 nan 0.000 0.453 128 N N -2.229 116.487 118.700 0.027 0.000 2.116 128 N HA 0.113 4.855 4.740 0.003 0.000 0.230 128 N C 0.839 176.363 175.510 0.023 0.000 1.326 128 N CA 0.566 53.629 53.050 0.023 0.000 0.867 128 N CB 0.834 39.338 38.487 0.028 0.000 1.174 128 N HN 0.145 nan 8.380 nan 0.000 0.506 129 G N -0.032 108.785 108.800 0.028 0.000 2.189 129 G HA2 -0.303 3.659 3.960 0.003 0.000 0.267 129 G HA3 -0.303 3.659 3.960 0.003 0.000 0.267 129 G C -0.374 174.572 174.900 0.077 0.000 0.975 129 G CA 0.473 45.573 45.100 0.001 0.000 0.644 129 G HN 0.389 nan 8.290 nan 0.000 0.537 130 E N 0.306 120.577 120.200 0.118 0.000 2.383 130 E HA 0.312 4.664 4.350 0.003 0.000 0.264 130 E C 0.845 177.588 176.600 0.239 0.000 1.050 130 E CA -0.600 55.899 56.400 0.165 0.000 0.896 130 E CB 0.703 30.472 29.700 0.114 0.000 0.982 130 E HN 0.506 nan 8.360 nan 0.000 0.424 131 R N 2.498 123.141 120.500 0.238 0.000 2.442 131 R HA 0.151 4.493 4.340 0.003 0.000 0.291 131 R C 0.823 177.124 176.300 0.001 0.000 1.069 131 R CA 0.089 56.197 56.100 0.014 0.000 1.022 131 R CB 0.101 30.286 30.300 -0.192 0.000 0.976 131 R HN 0.629 nan 8.270 nan 0.000 0.443 132 I N 1.048 121.579 120.570 -0.065 0.000 4.102 132 I HA 0.249 4.421 4.170 0.003 0.000 0.325 132 I C -0.249 175.854 176.117 -0.024 0.000 1.471 132 I CA -0.618 60.688 61.300 0.011 0.000 1.133 132 I CB 0.454 38.467 38.000 0.021 0.000 1.184 132 I HN 0.422 nan 8.210 nan 0.000 0.451 133 N N 0.576 119.201 118.700 -0.125 0.000 2.644 133 N HA 0.149 4.891 4.740 0.003 0.000 0.313 133 N C -0.516 174.927 175.510 -0.111 0.000 1.863 133 N CA -0.377 52.617 53.050 -0.094 0.000 0.918 133 N CB -0.256 38.164 38.487 -0.112 0.000 1.320 133 N HN 0.251 nan 8.380 nan 0.000 0.490 134 H N 0.294 119.341 119.070 -0.038 0.000 2.790 134 H HA 0.180 4.738 4.556 0.003 0.000 0.358 134 H C 1.127 176.440 175.328 -0.026 0.000 1.103 134 H CA 0.680 56.709 56.048 -0.033 0.000 1.426 134 H CB 0.919 30.669 29.762 -0.019 0.000 1.424 134 H HN 0.434 nan 8.280 nan 0.000 0.599 135 G N 1.821 110.683 108.800 0.103 0.000 2.562 135 G HA2 0.134 4.096 3.960 0.003 0.000 0.233 135 G HA3 0.134 4.096 3.960 0.003 0.000 0.233 135 G C -0.405 174.530 174.900 0.058 0.000 1.266 135 G CA -0.056 45.076 45.100 0.054 0.000 0.852 135 G HN 0.502 nan 8.290 nan 0.000 0.581 136 K N 0.656 121.080 120.400 0.040 0.000 2.525 136 K HA 0.233 4.555 4.320 0.003 0.000 0.254 136 K C -1.194 175.425 176.600 0.031 0.000 0.934 136 K CA -0.867 55.440 56.287 0.034 0.000 0.802 136 K CB 2.071 34.591 32.500 0.033 0.000 1.295 136 K HN 0.405 nan 8.250 nan 0.000 0.433 137 D N 0.882 121.298 120.400 0.027 0.000 2.378 137 D HA 0.130 4.772 4.640 0.003 0.000 0.238 137 D C -0.493 175.826 176.300 0.032 0.000 1.180 137 D CA 0.022 54.039 54.000 0.030 0.000 0.895 137 D CB 0.906 41.721 40.800 0.025 0.000 1.192 137 D HN -0.003 nan 8.370 nan 0.000 0.438 138 V N 2.128 122.064 119.914 0.037 0.000 2.487 138 V HA 0.393 4.515 4.120 0.003 0.000 0.298 138 V C -0.001 176.117 176.094 0.039 0.000 1.028 138 V CA -0.640 61.684 62.300 0.039 0.000 0.860 138 V CB 1.452 33.301 31.823 0.044 0.000 0.991 138 V HN 0.321 nan 8.190 nan 0.000 0.427 139 I N 6.184 126.777 120.570 0.039 0.000 2.410 139 I HA 0.497 4.668 4.170 0.003 0.000 0.286 139 I C -0.737 175.407 176.117 0.046 0.000 1.009 139 I CA -0.330 60.994 61.300 0.041 0.000 1.111 139 I CB 1.874 39.897 38.000 0.038 0.000 1.262 139 I HN 0.414 nan 8.210 nan 0.000 0.443 140 I N 5.513 126.110 120.570 0.045 0.000 2.328 140 I HA 0.353 4.524 4.170 0.003 0.000 0.287 140 I C 1.116 177.271 176.117 0.064 0.000 1.012 140 I CA -0.187 61.142 61.300 0.047 0.000 1.195 140 I CB 1.433 39.450 38.000 0.028 0.000 1.350 140 I HN 0.645 nan 8.210 nan 0.000 0.464 141 G N 5.417 114.262 108.800 0.075 0.000 2.647 141 G HA2 0.045 4.007 3.960 0.003 0.000 0.271 141 G HA3 0.045 4.007 3.960 0.003 0.000 0.271 141 G C 0.131 175.106 174.900 0.126 0.000 1.300 141 G CA -0.538 44.619 45.100 0.095 0.000 0.997 141 G HN 0.598 nan 8.290 nan 0.000 0.533 142 N N -0.543 118.251 118.700 0.156 0.000 2.479 142 N HA 0.080 4.822 4.740 0.003 0.000 0.257 142 N C 0.386 176.064 175.510 0.281 0.000 1.232 142 N CA 0.162 53.340 53.050 0.214 0.000 0.920 142 N CB 0.317 38.946 38.487 0.237 0.000 1.105 142 N HN 0.731 nan 8.380 nan 0.000 0.444 143 H N -1.319 117.858 119.070 0.179 0.000 2.672 143 H HA -0.152 4.405 4.556 0.002 0.000 0.325 143 H C -1.375 174.229 175.328 0.460 0.000 1.158 143 H CA 0.199 56.350 56.048 0.172 0.000 1.134 143 H CB -1.209 28.346 29.762 -0.345 0.000 1.553 143 H HN 0.172 nan 8.280 nan 0.000 0.419 144 V N 1.996 122.130 119.914 0.365 0.000 2.435 144 V HA 0.234 4.356 4.120 0.003 0.000 0.290 144 V C -0.094 176.018 176.094 0.030 0.000 1.030 144 V CA -0.340 62.093 62.300 0.222 0.000 0.881 144 V CB 1.326 33.204 31.823 0.092 0.000 0.983 144 V HN 0.548 nan 8.190 nan 0.000 0.445 145 W N 7.345 128.288 121.300 -0.595 0.000 2.361 145 W HA 0.645 5.309 4.660 0.006 0.000 0.314 145 W C -1.386 174.822 176.519 -0.518 0.000 1.041 145 W CA -1.684 55.103 57.345 -0.930 0.000 1.241 145 W CB 0.897 29.238 29.460 -1.865 0.000 1.279 145 W HN 0.385 nan 8.180 nan 0.000 0.436 146 L N 7.407 128.606 121.223 -0.041 0.000 2.275 146 L HA 0.561 4.903 4.340 0.003 0.000 0.288 146 L C 1.241 178.035 176.870 -0.126 0.000 1.046 146 L CA -0.803 53.945 54.840 -0.153 0.000 0.805 146 L CB 0.712 42.730 42.059 -0.068 0.000 1.193 146 L HN 0.610 nan 8.230 nan 0.000 0.426 147 G N 2.901 111.492 108.800 -0.349 0.000 2.611 147 G HA2 0.206 4.168 3.960 0.003 0.000 0.273 147 G HA3 0.206 4.168 3.960 0.003 0.000 0.273 147 G C 0.088 174.940 174.900 -0.080 0.000 1.305 147 G CA -0.703 44.265 45.100 -0.220 0.000 1.010 147 G HN 0.488 nan 8.290 nan 0.000 0.509 148 R N -0.044 120.424 120.500 -0.054 0.000 2.640 148 R HA -0.033 4.309 4.340 0.003 0.000 0.270 148 R C 0.355 176.507 176.300 -0.247 0.000 1.024 148 R CA 0.456 56.506 56.100 -0.084 0.000 1.085 148 R CB -0.341 29.924 30.300 -0.059 0.000 0.963 148 R HN 0.733 nan 8.270 nan 0.000 0.426 149 N N -0.857 117.722 118.700 -0.201 0.000 2.705 149 N HA -0.190 4.552 4.740 0.003 0.000 0.255 149 N C -0.884 174.507 175.510 -0.198 0.000 1.008 149 N CA 0.250 53.143 53.050 -0.261 0.000 0.742 149 N CB -0.837 37.326 38.487 -0.540 0.000 0.906 149 N HN 0.219 nan 8.380 nan 0.000 0.541 150 V N 0.217 120.085 119.914 -0.076 0.000 2.567 150 V HA 0.432 4.554 4.120 0.003 0.000 0.289 150 V C 0.829 176.939 176.094 0.028 0.000 1.049 150 V CA -0.119 62.163 62.300 -0.029 0.000 0.969 150 V CB 1.937 33.739 31.823 -0.035 0.000 0.995 150 V HN 0.222 nan 8.190 nan 0.000 0.471 151 T N 5.885 120.461 114.554 0.038 0.000 2.792 151 T HA 0.578 4.930 4.350 0.003 0.000 0.280 151 T C -0.588 174.155 174.700 0.072 0.000 0.990 151 T CA -0.268 61.869 62.100 0.061 0.000 0.960 151 T CB 0.888 69.791 68.868 0.059 0.000 0.939 151 T HN 0.293 nan 8.240 nan 0.000 0.439 152 I N 4.719 125.336 120.570 0.078 0.000 2.382 152 I HA 0.391 4.563 4.170 0.003 0.000 0.285 152 I C 0.118 176.281 176.117 0.078 0.000 1.007 152 I CA -0.600 60.745 61.300 0.074 0.000 1.142 152 I CB 1.025 39.062 38.000 0.061 0.000 1.289 152 I HN 0.475 nan 8.210 nan 0.000 0.453 153 L N 5.102 126.377 121.223 0.088 0.000 2.448 153 L HA 0.426 4.768 4.340 0.003 0.000 0.258 153 L C 0.883 177.794 176.870 0.068 0.000 1.104 153 L CA -1.123 53.767 54.840 0.084 0.000 0.800 153 L CB 0.682 42.807 42.059 0.110 0.000 1.241 153 L HN 0.571 nan 8.230 nan 0.000 0.472 154 K N -0.066 120.369 120.400 0.058 0.000 2.518 154 K HA 0.153 4.475 4.320 0.003 0.000 0.276 154 K C 0.804 177.430 176.600 0.044 0.000 0.974 154 K CA 0.348 56.663 56.287 0.046 0.000 0.986 154 K CB 0.029 32.551 32.500 0.038 0.000 0.901 154 K HN 0.793 nan 8.250 nan 0.000 0.497 155 G N 0.830 109.652 108.800 0.036 0.000 2.212 155 G HA2 -0.279 3.683 3.960 0.003 0.000 0.266 155 G HA3 -0.279 3.683 3.960 0.003 0.000 0.266 155 G C 0.115 175.026 174.900 0.019 0.000 0.978 155 G CA 0.160 45.276 45.100 0.026 0.000 0.632 155 G HN 0.535 nan 8.290 nan 0.000 0.537 156 V N 0.939 120.869 119.914 0.027 0.000 2.529 156 V HA 0.388 4.510 4.120 0.003 0.000 0.292 156 V C 1.055 177.170 176.094 0.036 0.000 1.028 156 V CA 0.188 62.503 62.300 0.024 0.000 1.074 156 V CB 1.116 32.962 31.823 0.039 0.000 0.958 156 V HN 0.635 nan 8.190 nan 0.000 0.481 157 C N 7.694 127.017 119.300 0.038 0.000 2.345 157 C HA 0.672 5.133 4.460 0.003 0.000 0.323 157 C C -0.286 174.757 174.990 0.087 0.000 1.276 157 C CA -0.716 58.333 59.018 0.052 0.000 1.543 157 C CB -0.375 27.388 27.740 0.038 0.000 2.211 157 C HN 0.810 nan 8.230 nan 0.000 0.493 158 I N 7.790 128.407 120.570 0.079 0.000 2.362 158 I HA 0.362 4.534 4.170 0.003 0.000 0.289 158 I C -2.027 174.136 176.117 0.076 0.000 0.994 158 I CA -1.834 59.516 61.300 0.084 0.000 1.158 158 I CB 1.763 39.791 38.000 0.047 0.000 1.315 158 I HN 0.448 nan 8.210 nan 0.000 0.451 159 P HA 0.056 nan 4.420 nan 0.000 0.271 159 P C -0.722 176.627 177.300 0.083 0.000 1.233 159 P CA -0.343 62.805 63.100 0.080 0.000 0.789 159 P CB 0.355 32.103 31.700 0.080 0.000 0.951 160 N N 1.567 120.327 118.700 0.099 0.000 2.416 160 N HA -0.038 4.703 4.740 0.003 0.000 0.246 160 N C 0.459 176.022 175.510 0.089 0.000 1.260 160 N CA 0.405 53.529 53.050 0.124 0.000 0.897 160 N CB -0.793 37.796 38.487 0.169 0.000 1.110 160 N HN 0.492 nan 8.380 nan 0.000 0.439 161 N N -0.528 118.208 118.700 0.061 0.000 2.671 161 N HA -0.183 4.559 4.740 0.003 0.000 0.261 161 N C -1.894 173.695 175.510 0.133 0.000 1.053 161 N CA 0.349 53.394 53.050 -0.008 0.000 0.732 161 N CB -0.846 37.490 38.487 -0.251 0.000 0.887 161 N HN 0.258 nan 8.380 nan 0.000 0.546 162 V N 0.817 120.848 119.914 0.196 0.000 2.735 162 V HA 0.604 4.726 4.120 0.003 0.000 0.310 162 V C 0.116 176.214 176.094 0.007 0.000 1.061 162 V CA -0.897 61.447 62.300 0.073 0.000 0.913 162 V CB 2.306 34.116 31.823 -0.021 0.000 1.005 162 V HN 0.069 nan 8.190 nan 0.000 0.428 163 V N 4.513 124.351 119.914 -0.127 0.000 2.417 163 V HA 0.486 4.608 4.120 0.003 0.000 0.291 163 V C -0.254 175.594 176.094 -0.410 0.000 1.024 163 V CA -0.634 61.437 62.300 -0.383 0.000 0.861 163 V CB 1.765 33.323 31.823 -0.442 0.000 0.985 163 V HN 0.587 nan 8.190 nan 0.000 0.436 164 V N 3.991 123.627 119.914 -0.463 0.000 2.394 164 V HA 0.585 4.707 4.120 0.003 0.000 0.282 164 V C 1.014 176.861 176.094 -0.411 0.000 1.031 164 V CA -0.356 61.725 62.300 -0.365 0.000 0.881 164 V CB 1.472 33.142 31.823 -0.254 0.000 0.982 164 V HN 0.984 nan 8.190 nan 0.000 0.451 165 G N 2.738 111.348 108.800 -0.317 0.000 2.554 165 G HA2 0.230 4.192 3.960 0.003 0.000 0.238 165 G HA3 0.230 4.192 3.960 0.003 0.000 0.238 165 G C 0.423 175.214 174.900 -0.183 0.000 1.259 165 G CA -0.004 44.934 45.100 -0.271 0.000 0.843 165 G HN 0.826 nan 8.290 nan 0.000 0.582 166 S N 0.747 116.367 115.700 -0.134 0.000 2.626 166 S HA -0.044 4.428 4.470 0.003 0.000 0.303 166 S C 0.993 175.671 174.600 0.131 0.000 1.256 166 S CA 0.466 58.665 58.200 -0.002 0.000 1.069 166 S CB -0.416 62.844 63.200 0.099 0.000 0.807 166 S HN 0.841 nan 8.310 nan 0.000 0.500 167 H N 0.890 119.934 119.070 -0.044 0.000 2.992 167 H HA -0.126 4.432 4.556 0.003 0.000 0.266 167 H C 0.091 175.411 175.328 -0.014 0.000 1.200 167 H CA 1.000 57.037 56.048 -0.020 0.000 1.135 167 H CB -2.521 27.233 29.762 -0.015 0.000 1.282 167 H HN 0.616 nan 8.280 nan 0.000 0.351 168 T N 1.318 115.896 114.554 0.041 0.000 2.910 168 T HA 0.398 4.750 4.350 0.003 0.000 0.293 168 T C 0.857 175.589 174.700 0.052 0.000 1.015 168 T CA -0.424 61.696 62.100 0.034 0.000 1.094 168 T CB 2.354 71.208 68.868 -0.023 0.000 0.968 168 T HN 0.050 nan 8.240 nan 0.000 0.521 169 V N 4.476 124.449 119.914 0.098 0.000 2.384 169 V HA 0.389 4.510 4.120 0.003 0.000 0.287 169 V C -0.176 176.033 176.094 0.191 0.000 1.020 169 V CA -0.752 61.629 62.300 0.136 0.000 0.850 169 V CB 1.171 33.087 31.823 0.154 0.000 0.987 169 V HN 0.684 nan 8.190 nan 0.000 0.436 170 L N 6.099 127.408 121.223 0.143 0.000 2.287 170 L HA 0.443 4.784 4.340 0.003 0.000 0.287 170 L C 0.195 177.131 176.870 0.110 0.000 1.022 170 L CA -0.438 54.458 54.840 0.092 0.000 0.814 170 L CB 0.954 43.060 42.059 0.077 0.000 1.217 170 L HN 0.914 nan 8.230 nan 0.000 0.420 171 Y N 0.735 121.072 120.300 0.061 0.000 2.471 171 Y HA 0.477 5.029 4.550 0.003 0.000 0.249 171 Y C 0.216 176.116 175.900 0.001 0.000 1.116 171 Y CA -0.804 57.312 58.100 0.027 0.000 1.240 171 Y CB 0.445 38.916 38.460 0.017 0.000 1.251 171 Y HN 0.312 nan 8.280 nan 0.000 0.527 172 K N 0.739 120.838 120.400 -0.501 0.000 2.469 172 K HA 0.571 4.893 4.320 0.003 0.000 0.254 172 K C -0.691 175.693 176.600 -0.360 0.000 0.939 172 K CA -0.827 55.207 56.287 -0.423 0.000 0.812 172 K CB 2.296 34.399 32.500 -0.661 0.000 1.301 172 K HN 0.045 nan 8.250 nan 0.000 0.433 173 S N 1.369 116.906 115.700 -0.270 0.000 2.603 173 S HA 0.428 4.899 4.470 0.003 0.000 0.268 173 S C -0.684 173.681 174.600 -0.392 0.000 1.317 173 S CA -0.261 57.835 58.200 -0.174 0.000 1.012 173 S CB 0.226 63.375 63.200 -0.085 0.000 0.926 173 S HN 0.316 nan 8.310 nan 0.000 0.539 174 F N 0.111 120.026 119.950 -0.057 0.000 2.631 174 F HA 0.537 5.065 4.527 0.003 0.000 0.328 174 F C 0.948 176.735 175.800 -0.021 0.000 1.067 174 F CA -0.749 57.224 58.000 -0.044 0.000 0.969 174 F CB 1.699 40.671 39.000 -0.047 0.000 1.332 174 F HN 0.397 nan 8.300 nan 0.000 0.490 175 K N -0.181 120.335 120.400 0.193 0.000 2.511 175 K HA 0.123 4.445 4.320 0.003 0.000 0.206 175 K C -0.490 176.172 176.600 0.103 0.000 1.333 175 K CA 0.091 56.440 56.287 0.104 0.000 0.957 175 K CB 0.436 32.970 32.500 0.058 0.000 1.172 175 K HN 0.493 nan 8.250 nan 0.000 0.547 176 E N 2.540 122.816 120.200 0.127 0.000 2.223 176 E HA 0.141 4.493 4.350 0.003 0.000 0.282 176 E C -2.391 174.246 176.600 0.063 0.000 1.046 176 E CA -2.577 53.875 56.400 0.086 0.000 0.857 176 E CB 0.807 30.559 29.700 0.086 0.000 1.055 176 E HN -0.044 nan 8.360 nan 0.000 0.409 177 P HA 0.197 nan 4.420 nan 0.000 0.279 177 P C -0.870 176.456 177.300 0.044 0.000 1.276 177 P CA -0.383 62.751 63.100 0.056 0.000 0.801 177 P CB 0.472 32.215 31.700 0.072 0.000 1.127 178 N N -2.935 115.791 118.700 0.044 0.000 2.758 178 N HA -0.135 4.607 4.740 0.003 0.000 0.248 178 N C 0.047 175.576 175.510 0.032 0.000 1.076 178 N CA 1.012 54.087 53.050 0.043 0.000 0.696 178 N CB -2.385 36.134 38.487 0.053 0.000 0.979 178 N HN 0.776 nan 8.380 nan 0.000 0.550 179 C N -3.809 115.499 119.300 0.012 0.000 3.323 179 C HA 0.835 5.297 4.460 0.003 0.000 0.324 179 C C 0.044 174.993 174.990 -0.069 0.000 1.428 179 C CA -0.873 58.130 59.018 -0.025 0.000 1.368 179 C CB 1.904 29.618 27.740 -0.044 0.000 1.731 179 C HN 0.038 nan 8.230 nan 0.000 0.455 180 V N 1.823 121.675 119.914 -0.103 0.000 2.417 180 V HA 0.533 4.655 4.120 0.003 0.000 0.291 180 V C -0.198 175.767 176.094 -0.214 0.000 1.024 180 V CA -0.179 62.023 62.300 -0.163 0.000 0.861 180 V CB 1.316 33.054 31.823 -0.141 0.000 0.985 180 V HN 0.761 nan 8.190 nan 0.000 0.436 181 I N 4.144 124.539 120.570 -0.292 0.000 2.378 181 I HA 0.852 5.024 4.170 0.003 0.000 0.291 181 I C 0.206 176.172 176.117 -0.252 0.000 0.992 181 I CA -0.207 60.878 61.300 -0.358 0.000 1.154 181 I CB 1.769 39.389 38.000 -0.634 0.000 1.315 181 I HN 0.778 nan 8.210 nan 0.000 0.448 182 A N 4.174 126.894 122.820 -0.167 0.000 2.581 182 A HA 0.955 5.277 4.320 0.003 0.000 0.290 182 A C -0.257 177.304 177.584 -0.037 0.000 1.119 182 A CA -0.153 51.821 52.037 -0.104 0.000 0.670 182 A CB 1.168 20.103 19.000 -0.108 0.000 1.280 182 A HN 1.240 nan 8.150 nan 0.000 0.425 183 G N -0.976 107.817 108.800 -0.012 0.000 2.728 183 G HA2 0.403 4.365 3.960 0.003 0.000 0.294 183 G HA3 0.403 4.365 3.960 0.003 0.000 0.294 183 G C -0.082 174.852 174.900 0.057 0.000 1.342 183 G CA 0.396 45.507 45.100 0.018 0.000 0.866 183 G HN 2.235 nan 8.290 nan 0.000 0.534 184 S N 0.840 116.578 115.700 0.063 0.000 2.776 184 S HA 0.699 5.171 4.470 0.003 0.000 0.284 184 S C -2.015 172.633 174.600 0.080 0.000 1.160 184 S CA -0.283 57.973 58.200 0.092 0.000 1.051 184 S CB 1.130 64.371 63.200 0.068 0.000 1.037 184 S HN 0.950 nan 8.310 nan 0.000 0.485 185 P HA 0.410 nan 4.420 nan 0.000 0.276 185 P C -0.170 177.247 177.300 0.196 0.000 1.230 185 P CA -0.433 62.796 63.100 0.214 0.000 0.776 185 P CB 0.610 32.453 31.700 0.239 0.000 0.888 186 A N 3.141 126.101 122.820 0.232 0.000 2.587 186 A HA 0.158 4.480 4.320 0.003 0.000 0.233 186 A C 0.408 178.144 177.584 0.253 0.000 1.049 186 A CA 0.630 52.775 52.037 0.180 0.000 0.754 186 A CB -0.258 18.852 19.000 0.183 0.000 0.977 186 A HN 0.674 nan 8.150 nan 0.000 0.509 187 K N 1.433 121.920 120.400 0.144 0.000 2.568 187 K HA 0.408 4.730 4.320 0.003 0.000 0.273 187 K C -1.246 175.345 176.600 -0.015 0.000 0.951 187 K CA -0.730 55.653 56.287 0.160 0.000 0.854 187 K CB 1.405 33.965 32.500 0.101 0.000 1.424 187 K HN 0.665 nan 8.250 nan 0.000 0.427 188 I N 3.494 124.074 120.570 0.017 0.000 2.517 188 I HA -0.038 4.134 4.170 0.003 0.000 0.285 188 I C 1.404 177.498 176.117 -0.037 0.000 1.106 188 I CA 0.012 61.270 61.300 -0.070 0.000 1.402 188 I CB 0.622 38.620 38.000 -0.004 0.000 1.399 188 I HN 0.426 nan 8.210 nan 0.000 0.535 189 V N 2.334 122.208 119.914 -0.066 0.000 3.645 189 V HA 0.339 4.460 4.120 0.003 0.000 0.275 189 V C 0.291 176.362 176.094 -0.038 0.000 1.356 189 V CA 0.092 62.365 62.300 -0.043 0.000 1.051 189 V CB -0.197 31.594 31.823 -0.053 0.000 0.828 189 V HN 0.771 nan 8.190 nan 0.000 0.441 190 K N 0.402 120.774 120.400 -0.046 0.000 2.543 190 K HA 0.571 4.893 4.320 0.003 0.000 0.255 190 K C -1.182 175.404 176.600 -0.023 0.000 0.934 190 K CA -0.325 55.944 56.287 -0.029 0.000 0.810 190 K CB 2.670 35.151 32.500 -0.032 0.000 1.315 190 K HN 0.391 nan 8.250 nan 0.000 0.433 191 E N 1.694 121.891 120.200 -0.005 0.000 2.281 191 E HA 0.376 4.727 4.350 0.003 0.000 0.262 191 E C -0.960 175.649 176.600 0.015 0.000 0.933 191 E CA -1.072 55.331 56.400 0.005 0.000 0.809 191 E CB 1.352 31.059 29.700 0.012 0.000 1.242 191 E HN 0.736 nan 8.360 nan 0.000 0.418 192 N N 0.288 119.002 118.700 0.024 0.000 2.746 192 N HA -0.209 4.533 4.740 0.003 0.000 0.250 192 N C -1.054 174.474 175.510 0.030 0.000 1.055 192 N CA 0.296 53.365 53.050 0.031 0.000 0.699 192 N CB -1.542 36.961 38.487 0.027 0.000 0.919 192 N HN 0.318 nan 8.380 nan 0.000 0.548 193 I N -4.419 116.173 120.570 0.038 0.000 3.108 193 I HA 0.914 5.086 4.170 0.003 0.000 0.312 193 I C -0.546 175.606 176.117 0.059 0.000 1.095 193 I CA -1.286 60.042 61.300 0.047 0.000 1.000 193 I CB 2.106 40.140 38.000 0.057 0.000 1.229 193 I HN -0.162 nan 8.210 nan 0.000 0.454 194 V N 3.864 123.816 119.914 0.064 0.000 2.808 194 V HA 0.613 4.734 4.120 0.003 0.000 0.308 194 V C -1.548 174.623 176.094 0.128 0.000 1.099 194 V CA -0.309 62.012 62.300 0.034 0.000 0.920 194 V CB 1.937 33.753 31.823 -0.012 0.000 1.014 194 V HN 0.989 nan 8.190 nan 0.000 0.425 195 W N 5.108 126.479 121.300 0.119 0.000 2.509 195 W HA 0.921 5.582 4.660 0.002 0.000 0.351 195 W C -0.306 176.317 176.519 0.172 0.000 1.107 195 W CA -0.477 56.957 57.345 0.149 0.000 1.264 195 W CB 1.523 31.127 29.460 0.239 0.000 1.312 195 W HN 0.893 nan 8.180 nan 0.000 0.608 196 G N 0.928 109.922 108.800 0.324 0.000 2.798 196 G HA2 0.424 4.386 3.960 0.003 0.000 0.286 196 G HA3 0.424 4.386 3.960 0.003 0.000 0.286 196 G C -0.038 174.989 174.900 0.212 0.000 1.389 196 G CA -0.964 44.217 45.100 0.135 0.000 0.894 196 G HN 0.538 nan 8.290 nan 0.000 0.488 197 R N -0.805 119.759 120.500 0.107 0.000 2.189 197 R HA 0.148 4.490 4.340 0.003 0.000 0.203 197 R C 0.154 176.445 176.300 -0.014 0.000 1.012 197 R CA 0.549 56.673 56.100 0.039 0.000 1.015 197 R CB 0.225 30.563 30.300 0.063 0.000 0.938 197 R HN 0.240 nan 8.270 nan 0.000 0.472 198 K N 0.844 121.238 120.400 -0.011 0.000 2.339 198 K HA 0.274 4.596 4.320 0.003 0.000 0.264 198 K C 0.356 176.877 176.600 -0.131 0.000 0.986 198 K CA -0.177 56.060 56.287 -0.083 0.000 0.866 198 K CB 1.804 34.138 32.500 -0.278 0.000 1.103 198 K HN -0.072 nan 8.250 nan 0.000 0.441 199 M N 1.651 121.230 119.600 -0.035 0.000 2.476 199 M HA -0.081 4.401 4.480 0.003 0.000 0.262 199 M C 1.395 177.694 176.300 -0.003 0.000 1.079 199 M CA 1.311 56.610 55.300 -0.001 0.000 1.104 199 M CB -0.090 32.534 32.600 0.040 0.000 1.409 199 M HN 0.683 nan 8.290 nan 0.000 0.467 200 Y N -1.434 118.822 120.300 -0.072 0.000 2.509 200 Y HA 0.071 4.621 4.550 0.001 0.000 0.293 200 Y C 0.764 176.613 175.900 -0.084 0.000 1.133 200 Y CA 0.109 58.152 58.100 -0.095 0.000 1.283 200 Y CB -0.967 37.405 38.460 -0.146 0.000 1.001 200 Y HN 0.089 nan 8.280 nan 0.000 0.555 201 H N 1.139 119.917 119.070 -0.487 0.000 2.732 201 H HA 0.133 4.690 4.556 0.002 0.000 0.351 201 H C 1.082 176.354 175.328 -0.094 0.000 1.090 201 H CA 0.437 56.296 56.048 -0.315 0.000 1.431 201 H CB 1.759 31.305 29.762 -0.359 0.000 1.447 201 H HN 0.307 nan 8.280 nan 0.000 0.582 202 S N 1.686 117.460 115.700 0.124 0.000 2.345 202 S HA -0.053 4.419 4.470 0.003 0.000 0.219 202 S C 1.072 175.699 174.600 0.044 0.000 1.031 202 S CA 1.518 59.765 58.200 0.080 0.000 0.984 202 S CB 0.148 63.400 63.200 0.086 0.000 0.874 202 S HN 0.869 nan 8.310 nan 0.000 0.451 203 T N -1.126 113.440 114.554 0.021 0.000 2.838 203 T HA 0.502 4.854 4.350 0.003 0.000 0.292 203 T C 1.008 175.615 174.700 -0.154 0.000 1.113 203 T CA -0.698 61.374 62.100 -0.046 0.000 1.008 203 T CB 1.210 70.098 68.868 0.032 0.000 1.259 203 T HN 0.159 nan 8.240 nan 0.000 0.520 204 M N -0.129 119.277 119.600 -0.324 0.000 2.213 204 M HA 0.021 4.503 4.480 0.003 0.000 0.263 204 M C 1.378 177.464 176.300 -0.356 0.000 1.062 204 M CA 1.476 56.553 55.300 -0.371 0.000 1.105 204 M CB -1.109 31.196 32.600 -0.493 0.000 1.385 204 M HN 0.689 nan 8.290 nan 0.000 0.417 205 Y N 1.478 121.661 120.300 -0.196 0.000 2.497 205 Y HA -0.084 4.467 4.550 0.002 0.000 0.292 205 Y C 1.842 177.675 175.900 -0.111 0.000 1.137 205 Y CA 0.717 58.739 58.100 -0.129 0.000 1.285 205 Y CB -0.525 37.849 38.460 -0.143 0.000 0.991 205 Y HN 0.385 nan 8.280 nan 0.000 0.556 206 D N -0.292 120.054 120.400 -0.089 0.000 2.347 206 D HA -0.086 4.555 4.640 0.003 0.000 0.213 206 D C 0.006 175.936 176.300 -0.616 0.000 0.985 206 D CA 0.782 54.632 54.000 -0.250 0.000 0.879 206 D CB 0.046 40.732 40.800 -0.190 0.000 0.919 206 D HN 0.262 nan 8.370 nan 0.000 0.526 207 D N 0.674 120.780 120.400 -0.490 0.000 2.454 207 D HA 0.097 4.739 4.640 0.003 0.000 0.225 207 D C -1.695 174.518 176.300 -0.145 0.000 1.081 207 D CA -2.210 51.535 54.000 -0.426 0.000 0.864 207 D CB 1.885 42.505 40.800 -0.301 0.000 1.040 207 D HN -0.082 nan 8.370 nan 0.000 0.517 208 P HA -0.087 nan 4.420 nan 0.000 0.230 208 P C 1.090 178.344 177.300 -0.077 0.000 1.158 208 P CA 0.783 63.852 63.100 -0.053 0.000 0.769 208 P CB -0.090 31.591 31.700 -0.031 0.000 0.807 209 T N -3.418 111.092 114.554 -0.073 0.000 3.118 209 T HA 0.053 4.405 4.350 0.003 0.000 0.260 209 T C 1.571 176.188 174.700 -0.138 0.000 1.139 209 T CA 0.470 62.514 62.100 -0.094 0.000 1.085 209 T CB -0.877 67.961 68.868 -0.049 0.000 0.934 209 T HN 0.089 nan 8.240 nan 0.000 0.518 210 L N 0.163 121.329 121.223 -0.094 0.000 2.616 210 L HA 0.307 4.649 4.340 0.003 0.000 0.229 210 L C 2.225 178.973 176.870 -0.204 0.000 1.110 210 L CA -0.063 54.775 54.840 -0.004 0.000 0.884 210 L CB -0.527 41.581 42.059 0.082 0.000 1.115 210 L HN 0.282 nan 8.230 nan 0.000 0.481 211 N N 1.507 119.996 118.700 -0.352 0.000 2.061 211 N HA -0.271 4.470 4.740 0.003 0.000 0.193 211 N C 1.530 176.541 175.510 -0.831 0.000 1.030 211 N CA 1.810 54.432 53.050 -0.714 0.000 0.856 211 N CB -0.107 38.161 38.487 -0.365 0.000 1.023 211 N HN 0.546 nan 8.380 nan 0.000 0.424 212 E N 0.579 120.349 120.200 -0.716 0.000 2.463 212 E HA -0.151 4.201 4.350 0.003 0.000 0.201 212 E C 0.818 176.965 176.600 -0.755 0.000 1.045 212 E CA 0.874 56.831 56.400 -0.739 0.000 0.872 212 E CB -0.294 28.920 29.700 -0.810 0.000 0.797 212 E HN 0.498 nan 8.360 nan 0.000 0.538 213 F N -0.404 119.335 119.950 -0.352 0.000 2.717 213 F HA 0.131 4.659 4.527 0.002 0.000 0.295 213 F C 1.287 177.036 175.800 -0.085 0.000 1.117 213 F CA -0.167 57.713 58.000 -0.200 0.000 1.361 213 F CB 0.316 39.197 39.000 -0.199 0.000 1.112 213 F HN 0.119 nan 8.300 nan 0.000 0.594 214 Y N 0.187 120.510 120.300 0.039 0.000 2.453 214 Y HA 0.457 5.009 4.550 0.003 0.000 0.247 214 Y C 0.303 176.216 175.900 0.020 0.000 1.124 214 Y CA -0.534 57.583 58.100 0.028 0.000 1.243 214 Y CB -0.038 38.422 38.460 0.001 0.000 1.213 214 Y HN -0.072 nan 8.280 nan 0.000 0.523 215 K N 0.000 120.252 120.400 -0.247 0.000 2.780 215 K HA 0.000 4.322 4.320 0.003 0.000 0.191 215 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 215 K CB 0.000 32.521 32.500 0.035 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543