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 1a3l_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQAAFS NPVTLGASAS IScRSSSNGI IHMYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSKLASGAPD RFSGSGSGTD FTLRISRVEA EDVGVYYcAQ NLELPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDTKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.817 40.800 0.029 0.000 0.688 2 I N 2.294 122.880 120.570 0.028 0.000 2.436 2 I HA 0.155 4.319 4.170 -0.010 0.000 0.289 2 I C 0.332 176.467 176.117 0.031 0.000 1.083 2 I CA -0.395 60.921 61.300 0.027 0.000 1.372 2 I CB 0.906 38.917 38.000 0.020 0.000 1.408 2 I HN 0.056 nan 8.210 nan 0.000 0.516 3 V N 8.272 128.208 119.914 0.037 0.000 2.383 3 V HA 0.275 4.389 4.120 -0.010 0.000 0.275 3 V C 0.201 176.324 176.094 0.048 0.000 1.036 3 V CA -0.471 61.856 62.300 0.045 0.000 0.889 3 V CB 1.126 32.977 31.823 0.047 0.000 0.985 3 V HN 0.455 nan 8.190 nan 0.000 0.459 4 L N 4.958 126.209 121.223 0.047 0.000 2.265 4 L HA 0.477 4.810 4.340 -0.010 0.000 0.289 4 L C 0.268 177.180 176.870 0.069 0.000 1.033 4 L CA -0.142 54.723 54.840 0.043 0.000 0.814 4 L CB 1.327 43.381 42.059 -0.007 0.000 1.203 4 L HN 0.531 nan 8.230 nan 0.000 0.423 5 T N 3.221 117.822 114.554 0.078 0.000 2.767 5 T HA 0.428 4.772 4.350 -0.010 0.000 0.288 5 T C -0.286 174.469 174.700 0.092 0.000 0.963 5 T CA -0.456 61.693 62.100 0.082 0.000 1.019 5 T CB 1.193 70.104 68.868 0.073 0.000 0.923 5 T HN 0.497 nan 8.240 nan 0.000 0.468 6 Q N 1.197 121.052 119.800 0.091 0.000 2.331 6 Q HA 0.614 4.948 4.340 -0.010 0.000 0.272 6 Q C -0.880 175.148 176.000 0.047 0.000 1.062 6 Q CA -0.946 54.911 55.803 0.089 0.000 0.806 6 Q CB 2.547 31.357 28.738 0.120 0.000 1.312 6 Q HN 0.801 nan 8.270 nan 0.000 0.431 7 A N 1.173 123.978 122.820 -0.025 0.000 2.450 7 A HA 0.437 4.751 4.320 -0.010 0.000 0.255 7 A C 0.970 178.508 177.584 -0.076 0.000 1.096 7 A CA 0.590 52.546 52.037 -0.134 0.000 0.778 7 A CB 0.440 19.183 19.000 -0.429 0.000 1.031 7 A HN 0.921 nan 8.150 nan 0.000 0.494 8 A N 2.603 125.473 122.820 0.084 0.000 2.067 8 A HA 0.303 4.617 4.320 -0.010 0.000 0.219 8 A C 0.550 178.236 177.584 0.171 0.000 1.158 8 A CA 1.305 53.433 52.037 0.151 0.000 0.661 8 A CB -0.538 18.596 19.000 0.223 0.000 0.801 8 A HN 1.396 nan 8.150 nan 0.000 0.452 9 F N -1.546 118.430 119.950 0.043 0.000 2.577 9 F HA 0.751 5.272 4.527 -0.011 0.000 0.318 9 F C -0.227 175.599 175.800 0.043 0.000 1.065 9 F CA -1.211 56.814 58.000 0.041 0.000 0.929 9 F CB 1.131 40.147 39.000 0.028 0.000 1.237 9 F HN -0.024 nan 8.300 nan 0.000 0.468 10 S N 1.072 116.798 115.700 0.045 0.000 2.599 10 S HA 0.555 5.018 4.470 -0.010 0.000 0.287 10 S C -1.266 173.401 174.600 0.112 0.000 1.105 10 S CA -1.151 57.036 58.200 -0.022 0.000 0.899 10 S CB 1.424 64.602 63.200 -0.037 0.000 1.100 10 S HN 0.669 nan 8.310 nan 0.000 0.482 11 N N 2.102 120.849 118.700 0.078 0.000 2.492 11 N HA 0.333 5.067 4.740 -0.010 0.000 0.260 11 N C -2.679 172.890 175.510 0.098 0.000 1.215 11 N CA -1.098 52.016 53.050 0.107 0.000 0.923 11 N CB -0.291 38.239 38.487 0.072 0.000 1.092 11 N HN 0.456 nan 8.380 nan 0.000 0.448 12 P HA -0.023 nan 4.420 nan 0.000 0.265 12 P C -0.428 176.924 177.300 0.087 0.000 1.193 12 P CA 0.008 63.192 63.100 0.140 0.000 0.765 12 P CB 0.633 32.461 31.700 0.213 0.000 0.823 13 V N 4.023 123.974 119.914 0.061 0.000 2.540 13 V HA 0.308 4.422 4.120 -0.010 0.000 0.302 13 V C -0.243 175.854 176.094 0.004 0.000 1.035 13 V CA -0.354 61.958 62.300 0.020 0.000 0.873 13 V CB 1.787 33.606 31.823 -0.007 0.000 0.992 13 V HN 0.488 nan 8.190 nan 0.000 0.428 14 T N 7.747 122.297 114.554 -0.007 0.000 2.916 14 T HA 0.203 4.547 4.350 -0.010 0.000 0.303 14 T C -0.030 174.650 174.700 -0.035 0.000 1.025 14 T CA -0.096 61.991 62.100 -0.023 0.000 1.142 14 T CB 0.453 69.311 68.868 -0.017 0.000 0.947 14 T HN 0.556 nan 8.240 nan 0.000 0.544 15 L N 3.656 124.853 121.223 -0.044 0.000 2.615 15 L HA 0.226 4.560 4.340 -0.010 0.000 0.284 15 L C 1.526 178.370 176.870 -0.044 0.000 1.237 15 L CA 1.681 56.494 54.840 -0.045 0.000 0.905 15 L CB -0.874 41.156 42.059 -0.048 0.000 1.149 15 L HN 1.050 nan 8.230 nan 0.000 0.499 16 G N 2.956 111.726 108.800 -0.051 0.000 2.225 16 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.254 16 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.254 16 G C 0.504 175.369 174.900 -0.057 0.000 0.988 16 G CA 0.547 45.614 45.100 -0.053 0.000 0.625 16 G HN 1.226 nan 8.290 nan 0.000 0.527 17 A N 0.022 122.809 122.820 -0.054 0.000 2.259 17 A HA 0.811 5.125 4.320 -0.010 0.000 0.278 17 A C 0.796 178.337 177.584 -0.072 0.000 1.107 17 A CA 0.833 52.837 52.037 -0.054 0.000 0.828 17 A CB 0.616 19.592 19.000 -0.041 0.000 1.111 17 A HN 0.981 nan 8.150 nan 0.000 0.498 18 S N -0.699 114.958 115.700 -0.072 0.000 2.586 18 S HA 0.620 5.083 4.470 -0.010 0.000 0.274 18 S C 0.060 174.604 174.600 -0.093 0.000 1.281 18 S CA 0.120 58.265 58.200 -0.091 0.000 1.035 18 S CB 1.245 64.395 63.200 -0.083 0.000 0.962 18 S HN 1.265 nan 8.310 nan 0.000 0.512 19 A N 1.882 124.628 122.820 -0.123 0.000 2.435 19 A HA 0.819 5.133 4.320 -0.010 0.000 0.304 19 A C -0.637 176.850 177.584 -0.160 0.000 1.064 19 A CA -0.664 51.294 52.037 -0.130 0.000 0.727 19 A CB 1.526 20.440 19.000 -0.143 0.000 1.284 19 A HN 0.627 nan 8.150 nan 0.000 0.415 20 S N 0.974 116.583 115.700 -0.151 0.000 2.536 20 S HA 0.695 5.158 4.470 -0.010 0.000 0.287 20 S C -0.832 173.659 174.600 -0.181 0.000 1.101 20 S CA -0.465 57.633 58.200 -0.171 0.000 0.950 20 S CB 1.150 64.280 63.200 -0.117 0.000 1.056 20 S HN 0.537 nan 8.310 nan 0.000 0.481 21 I N 2.808 123.234 120.570 -0.241 0.000 2.465 21 I HA 0.497 4.661 4.170 -0.010 0.000 0.291 21 I C 0.199 176.288 176.117 -0.046 0.000 1.014 21 I CA -0.590 60.601 61.300 -0.182 0.000 1.093 21 I CB 1.735 39.562 38.000 -0.288 0.000 1.267 21 I HN 0.715 nan 8.210 nan 0.000 0.431 22 S N 4.766 120.531 115.700 0.108 0.000 2.568 22 S HA 0.700 5.163 4.470 -0.010 0.000 0.302 22 S C -0.746 174.079 174.600 0.375 0.000 1.082 22 S CA -0.649 57.691 58.200 0.233 0.000 1.009 22 S CB 2.249 65.515 63.200 0.109 0.000 1.069 22 S HN 0.800 nan 8.310 nan 0.000 0.500 23 c N 2.321 121.180 118.600 0.432 0.000 2.609 23 c HA 0.786 5.350 4.570 -0.010 0.000 0.313 23 c C -0.711 173.559 174.090 0.301 0.000 1.175 23 c CA -0.417 56.094 56.329 0.304 0.000 1.434 23 c CB 0.973 43.554 42.510 0.117 0.000 2.005 23 c HN 1.138 nan 8.230 nan 0.000 0.471 24 R N 3.149 123.768 120.500 0.200 0.000 2.534 24 R HA 0.622 4.956 4.340 -0.010 0.000 0.301 24 R C -0.709 175.695 176.300 0.173 0.000 0.961 24 R CA -0.002 56.208 56.100 0.184 0.000 0.871 24 R CB 1.872 32.233 30.300 0.101 0.000 1.170 24 R HN 0.802 nan 8.270 nan 0.000 0.446 25 S N 0.701 116.539 115.700 0.229 0.000 2.508 25 S HA 0.112 4.576 4.470 -0.010 0.000 0.284 25 S C 1.022 175.689 174.600 0.113 0.000 1.192 25 S CA -0.545 57.762 58.200 0.178 0.000 1.070 25 S CB 1.267 64.640 63.200 0.289 0.000 1.004 25 S HN 0.730 nan 8.310 nan 0.000 0.493 26 S N 2.688 118.434 115.700 0.077 0.000 2.522 26 S HA -0.022 4.441 4.470 -0.010 0.000 0.227 26 S C 1.270 175.901 174.600 0.051 0.000 0.986 26 S CA 0.921 59.155 58.200 0.056 0.000 0.929 26 S CB -0.178 63.049 63.200 0.045 0.000 0.769 26 S HN 0.813 nan 8.310 nan 0.000 0.529 27 S N 1.176 116.911 115.700 0.058 0.000 2.648 27 S HA 0.097 4.560 4.470 -0.010 0.000 0.270 27 S C 1.098 175.725 174.600 0.047 0.000 1.082 27 S CA 0.125 58.351 58.200 0.044 0.000 1.116 27 S CB -0.622 62.598 63.200 0.033 0.000 1.040 27 S HN 0.562 nan 8.310 nan 0.000 0.572 28 N N 1.594 120.331 118.700 0.063 0.000 2.280 28 N HA 0.360 5.094 4.740 -0.010 0.000 0.192 28 N C 1.340 176.876 175.510 0.045 0.000 1.109 28 N CA 0.875 53.957 53.050 0.053 0.000 0.855 28 N CB 0.093 38.618 38.487 0.063 0.000 0.974 28 N HN 0.752 nan 8.380 nan 0.000 0.482 29 G N 0.045 108.875 108.800 0.050 0.000 2.232 29 G HA2 -0.231 3.722 3.960 -0.010 0.000 0.226 29 G HA3 -0.231 3.722 3.960 -0.010 0.000 0.226 29 G C -0.129 174.784 174.900 0.021 0.000 0.996 29 G CA 0.002 45.122 45.100 0.032 0.000 0.626 29 G HN 0.331 nan 8.290 nan 0.000 0.509 30 I N 2.630 123.212 120.570 0.020 0.000 2.588 30 I HA 0.268 4.432 4.170 -0.010 0.000 0.283 30 I C 0.505 176.595 176.117 -0.045 0.000 1.119 30 I CA -0.464 60.786 61.300 -0.083 0.000 1.419 30 I CB 0.742 38.600 38.000 -0.236 0.000 1.394 30 I HN -0.070 nan 8.210 nan 0.000 0.562 31 I N 6.069 126.579 120.570 -0.100 0.000 2.304 31 I HA 0.115 4.279 4.170 -0.010 0.000 0.291 31 I C 0.549 176.551 176.117 -0.192 0.000 1.018 31 I CA -0.270 61.019 61.300 -0.018 0.000 1.260 31 I CB 0.407 38.431 38.000 0.040 0.000 1.390 31 I HN 0.517 nan 8.210 nan 0.000 0.475 32 H N 6.600 125.594 119.070 -0.126 0.000 2.966 32 H HA 0.176 4.725 4.556 -0.010 0.000 0.217 32 H C -0.140 174.988 175.328 -0.334 0.000 1.906 32 H CA -0.217 55.738 56.048 -0.155 0.000 1.351 32 H CB 0.312 30.063 29.762 -0.018 0.000 1.722 32 H HN 0.422 nan 8.280 nan 0.000 0.562 33 M N 1.795 121.027 119.600 -0.614 0.000 2.311 33 M HA 0.324 4.798 4.480 -0.010 0.000 0.325 33 M C -1.940 173.794 176.300 -0.943 0.000 1.061 33 M CA -0.664 54.187 55.300 -0.749 0.000 0.957 33 M CB 1.139 33.161 32.600 -0.964 0.000 1.646 33 M HN 0.024 nan 8.290 nan 0.000 0.434 34 Y N 2.815 122.864 120.300 -0.417 0.000 2.477 34 Y HA 0.655 5.199 4.550 -0.010 0.000 0.347 34 Y C -1.615 174.038 175.900 -0.412 0.000 0.981 34 Y CA -0.374 57.546 58.100 -0.300 0.000 1.033 34 Y CB 1.658 39.992 38.460 -0.209 0.000 1.245 34 Y HN 0.738 nan 8.280 nan 0.000 0.455 35 W N 2.519 123.781 121.300 -0.064 0.000 2.600 35 W HA 0.628 5.282 4.660 -0.011 0.000 0.325 35 W C -1.508 174.910 176.519 -0.168 0.000 1.034 35 W CA -0.774 56.569 57.345 -0.002 0.000 1.226 35 W CB 1.261 30.735 29.460 0.023 0.000 1.379 35 W HN 0.363 nan 8.180 nan 0.000 0.466 36 Y N 3.066 123.610 120.300 0.407 0.000 2.485 36 Y HA 0.610 5.154 4.550 -0.010 0.000 0.345 36 Y C -0.355 175.671 175.900 0.210 0.000 0.998 36 Y CA -1.314 56.947 58.100 0.268 0.000 1.059 36 Y CB 1.718 40.333 38.460 0.258 0.000 1.234 36 Y HN 0.194 nan 8.280 nan 0.000 0.461 37 L N 3.171 124.486 121.223 0.153 0.000 2.334 37 L HA 0.573 4.907 4.340 -0.010 0.000 0.276 37 L C -0.969 175.891 176.870 -0.017 0.000 1.014 37 L CA -0.562 54.166 54.840 -0.187 0.000 0.815 37 L CB 1.774 43.565 42.059 -0.446 0.000 1.268 37 L HN 0.746 nan 8.230 nan 0.000 0.428 38 Q N 3.987 123.771 119.800 -0.027 0.000 2.304 38 Q HA 0.454 4.788 4.340 -0.010 0.000 0.270 38 Q C -1.494 174.500 176.000 -0.010 0.000 1.035 38 Q CA -0.746 55.080 55.803 0.037 0.000 0.781 38 Q CB 1.637 30.454 28.738 0.132 0.000 1.261 38 Q HN 0.695 nan 8.270 nan 0.000 0.444 39 K N 3.909 124.303 120.400 -0.010 0.000 2.110 39 K HA 0.459 4.773 4.320 -0.010 0.000 0.263 39 K C -2.497 174.113 176.600 0.018 0.000 0.975 39 K CA -1.966 54.321 56.287 -0.000 0.000 0.895 39 K CB 1.069 33.569 32.500 -0.000 0.000 1.060 39 K HN 0.454 nan 8.250 nan 0.000 0.448 40 P HA -0.077 nan 4.420 nan 0.000 0.262 40 P C 0.504 177.816 177.300 0.020 0.000 1.182 40 P CA 0.898 64.017 63.100 0.031 0.000 0.761 40 P CB 0.344 32.066 31.700 0.037 0.000 0.795 41 G N 1.483 110.293 108.800 0.017 0.000 2.155 41 G HA2 -0.266 3.687 3.960 -0.010 0.000 0.257 41 G HA3 -0.266 3.687 3.960 -0.010 0.000 0.257 41 G C 0.012 174.913 174.900 0.002 0.000 0.983 41 G CA -0.049 45.056 45.100 0.008 0.000 0.676 41 G HN 0.588 nan 8.290 nan 0.000 0.528 42 Q N -0.441 119.360 119.800 0.002 0.000 2.416 42 Q HA 0.652 4.986 4.340 -0.010 0.000 0.279 42 Q C -0.108 175.885 176.000 -0.011 0.000 1.101 42 Q CA -0.601 55.200 55.803 -0.003 0.000 0.830 42 Q CB 1.742 30.482 28.738 0.003 0.000 1.402 42 Q HN 0.242 nan 8.270 nan 0.000 0.445 43 S N 2.083 117.774 115.700 -0.015 0.000 2.603 43 S HA 0.346 4.810 4.470 -0.010 0.000 0.268 43 S C -2.194 172.398 174.600 -0.013 0.000 1.317 43 S CA -0.964 57.218 58.200 -0.030 0.000 1.012 43 S CB 0.113 63.295 63.200 -0.030 0.000 0.926 43 S HN 0.400 nan 8.310 nan 0.000 0.539 44 P HA 0.124 nan 4.420 nan 0.000 0.272 44 P C -1.072 176.298 177.300 0.117 0.000 1.230 44 P CA -0.326 62.791 63.100 0.029 0.000 0.788 44 P CB 0.370 32.018 31.700 -0.086 0.000 0.949 45 Q N 1.324 121.241 119.800 0.194 0.000 2.325 45 Q HA 0.389 4.723 4.340 -0.010 0.000 0.270 45 Q C -1.171 174.956 176.000 0.212 0.000 1.020 45 Q CA -1.064 54.838 55.803 0.166 0.000 0.785 45 Q CB 1.277 30.043 28.738 0.046 0.000 1.259 45 Q HN 0.292 nan 8.270 nan 0.000 0.452 46 L N 5.027 126.345 121.223 0.157 0.000 2.462 46 L HA 0.089 4.422 4.340 -0.010 0.000 0.272 46 L C -0.302 176.510 176.870 -0.096 0.000 1.166 46 L CA 0.825 55.580 54.840 -0.142 0.000 0.880 46 L CB 0.469 42.457 42.059 -0.119 0.000 1.142 46 L HN 0.909 nan 8.230 nan 0.000 0.473 47 L N 5.157 126.302 121.223 -0.130 0.000 2.433 47 L HA 0.310 4.644 4.340 -0.010 0.000 0.200 47 L C -0.085 176.789 176.870 0.008 0.000 1.059 47 L CA -0.015 54.752 54.840 -0.122 0.000 0.835 47 L CB 0.112 42.001 42.059 -0.284 0.000 1.076 47 L HN 0.419 nan 8.230 nan 0.000 0.481 48 I N 0.027 120.638 120.570 0.068 0.000 2.533 48 I HA 0.288 4.452 4.170 -0.010 0.000 0.290 48 I C -1.138 175.058 176.117 0.130 0.000 1.056 48 I CA -0.650 60.717 61.300 0.111 0.000 1.057 48 I CB 1.758 39.867 38.000 0.182 0.000 1.240 48 I HN 0.022 nan 8.210 nan 0.000 0.423 49 Y N 2.897 123.167 120.300 -0.049 0.000 2.536 49 Y HA 0.572 5.116 4.550 -0.010 0.000 0.347 49 Y C 0.111 175.825 175.900 -0.309 0.000 1.000 49 Y CA -1.315 56.688 58.100 -0.162 0.000 1.051 49 Y CB 1.260 39.757 38.460 0.062 0.000 1.259 49 Y HN 0.681 nan 8.280 nan 0.000 0.468 50 Q N 4.748 124.178 119.800 -0.616 0.000 2.452 50 Q HA -0.356 3.978 4.340 -0.010 0.000 0.318 50 Q C 0.691 176.472 176.000 -0.365 0.000 1.386 50 Q CA 0.976 56.468 55.803 -0.518 0.000 0.872 50 Q CB -1.102 27.459 28.738 -0.296 0.000 1.151 50 Q HN 1.091 nan 8.270 nan 0.000 0.417 51 M N -2.171 117.230 119.600 -0.332 0.000 2.836 51 M HA -0.402 4.072 4.480 -0.010 0.000 0.158 51 M C 0.558 176.855 176.300 -0.004 0.000 0.682 51 M CA 2.489 57.740 55.300 -0.082 0.000 0.605 51 M CB -1.331 31.290 32.600 0.034 0.000 2.208 51 M HN 0.728 nan 8.290 nan 0.000 0.264 52 S N -1.564 114.062 115.700 -0.123 0.000 2.893 52 S HA 0.363 4.827 4.470 -0.010 0.000 0.258 52 S C -0.109 174.376 174.600 -0.192 0.000 1.034 52 S CA -0.772 57.369 58.200 -0.099 0.000 1.167 52 S CB 0.454 63.615 63.200 -0.065 0.000 1.137 52 S HN 0.510 nan 8.310 nan 0.000 0.650 53 K N 1.687 121.851 120.400 -0.394 0.000 2.201 53 K HA 0.397 4.711 4.320 -0.010 0.000 0.278 53 K C -1.021 175.344 176.600 -0.392 0.000 1.027 53 K CA -0.717 55.225 56.287 -0.575 0.000 0.909 53 K CB 1.432 33.139 32.500 -1.323 0.000 1.062 53 K HN 0.207 nan 8.250 nan 0.000 0.465 54 L N 3.142 124.286 121.223 -0.131 0.000 2.361 54 L HA 0.168 4.502 4.340 -0.010 0.000 0.278 54 L C -0.218 176.768 176.870 0.194 0.000 1.113 54 L CA 0.278 55.142 54.840 0.041 0.000 0.849 54 L CB 0.418 42.511 42.059 0.056 0.000 1.155 54 L HN 0.742 nan 8.230 nan 0.000 0.452 55 A N 3.971 126.930 122.820 0.232 0.000 2.498 55 A HA 0.334 4.648 4.320 -0.010 0.000 0.239 55 A C 0.536 178.199 177.584 0.132 0.000 1.068 55 A CA 0.341 52.514 52.037 0.225 0.000 0.766 55 A CB -0.074 19.003 19.000 0.129 0.000 1.003 55 A HN 0.909 nan 8.150 nan 0.000 0.497 56 S N 1.753 117.513 115.700 0.101 0.000 2.549 56 S HA 0.417 4.881 4.470 -0.010 0.000 0.286 56 S C 1.426 176.059 174.600 0.055 0.000 1.314 56 S CA 0.923 59.164 58.200 0.067 0.000 1.062 56 S CB -0.022 63.203 63.200 0.042 0.000 0.865 56 S HN 2.530 nan 8.310 nan 0.000 0.498 57 G N 2.670 111.505 108.800 0.057 0.000 2.241 57 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.244 57 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.244 57 G C 0.212 175.155 174.900 0.071 0.000 0.998 57 G CA 0.046 45.179 45.100 0.055 0.000 0.621 57 G HN 1.617 nan 8.290 nan 0.000 0.519 58 A N 1.544 124.414 122.820 0.084 0.000 2.290 58 A HA 0.782 5.095 4.320 -0.010 0.000 0.310 58 A C -1.768 175.935 177.584 0.198 0.000 1.202 58 A CA -1.156 50.953 52.037 0.120 0.000 0.837 58 A CB 0.868 19.902 19.000 0.058 0.000 1.139 58 A HN 0.186 nan 8.150 nan 0.000 0.509 59 P HA 0.149 nan 4.420 nan 0.000 0.271 59 P C -0.409 177.009 177.300 0.197 0.000 1.218 59 P CA -0.067 63.157 63.100 0.208 0.000 0.780 59 P CB 0.630 32.432 31.700 0.171 0.000 0.901 60 D N 0.788 121.238 120.400 0.083 0.000 2.352 60 D HA -0.063 4.570 4.640 -0.010 0.000 0.232 60 D C 1.258 177.545 176.300 -0.021 0.000 1.055 60 D CA 0.326 54.356 54.000 0.051 0.000 0.891 60 D CB -0.353 40.463 40.800 0.027 0.000 0.897 60 D HN 0.233 nan 8.370 nan 0.000 0.529 61 R N -0.550 119.887 120.500 -0.105 0.000 2.152 61 R HA 0.020 4.354 4.340 -0.010 0.000 0.232 61 R C -0.060 176.044 176.300 -0.326 0.000 1.117 61 R CA 0.462 56.402 56.100 -0.266 0.000 0.981 61 R CB -0.201 29.836 30.300 -0.437 0.000 0.870 61 R HN 0.219 nan 8.270 nan 0.000 0.451 62 F N 0.475 120.405 119.950 -0.034 0.000 2.396 62 F HA 0.174 4.694 4.527 -0.011 0.000 0.343 62 F C 0.735 176.492 175.800 -0.073 0.000 1.104 62 F CA -0.289 57.676 58.000 -0.058 0.000 1.161 62 F CB 1.411 40.399 39.000 -0.019 0.000 1.146 62 F HN -0.140 nan 8.300 nan 0.000 0.522 63 S N 1.583 117.325 115.700 0.070 0.000 2.579 63 S HA 0.916 5.380 4.470 -0.010 0.000 0.272 63 S C -0.841 173.722 174.600 -0.061 0.000 1.141 63 S CA -0.587 57.611 58.200 -0.004 0.000 0.843 63 S CB 1.810 64.991 63.200 -0.031 0.000 1.122 63 S HN 1.001 nan 8.310 nan 0.000 0.468 64 G N 0.405 109.181 108.800 -0.040 0.000 2.571 64 G HA2 0.755 4.709 3.960 -0.010 0.000 0.304 64 G HA3 0.755 4.709 3.960 -0.010 0.000 0.304 64 G C -0.714 174.206 174.900 0.032 0.000 1.314 64 G CA -0.244 44.846 45.100 -0.016 0.000 0.975 64 G HN 1.700 nan 8.290 nan 0.000 0.485 65 S N -0.392 115.359 115.700 0.085 0.000 2.688 65 S HA 0.974 5.438 4.470 -0.010 0.000 0.275 65 S C -0.184 174.503 174.600 0.145 0.000 1.175 65 S CA 0.033 58.281 58.200 0.081 0.000 0.818 65 S CB 1.784 64.993 63.200 0.015 0.000 1.157 65 S HN 2.375 nan 8.310 nan 0.000 0.482 66 G N 0.148 108.976 108.800 0.046 0.000 2.322 66 G HA2 0.500 4.454 3.960 -0.010 0.000 0.295 66 G HA3 0.500 4.454 3.960 -0.010 0.000 0.295 66 G C -0.108 174.681 174.900 -0.185 0.000 1.369 66 G CA 0.082 45.112 45.100 -0.117 0.000 0.821 66 G HN 1.494 nan 8.290 nan 0.000 0.536 67 S N -0.994 114.500 115.700 -0.344 0.000 2.574 67 S HA 0.568 5.032 4.470 -0.010 0.000 0.160 67 S C 1.727 176.201 174.600 -0.210 0.000 1.125 67 S CA 1.132 59.199 58.200 -0.222 0.000 1.836 67 S CB -0.009 63.077 63.200 -0.190 0.000 0.514 67 S HN 1.893 nan 8.310 nan 0.000 0.411 68 G N -1.214 107.474 108.800 -0.187 0.000 3.274 68 G HA2 0.411 4.365 3.960 -0.010 0.000 0.250 68 G HA3 0.411 4.365 3.960 -0.010 0.000 0.250 68 G C 0.576 175.497 174.900 0.035 0.000 1.024 68 G CA 0.304 45.399 45.100 -0.008 0.000 0.840 68 G HN 0.567 nan 8.290 nan 0.000 0.522 69 T N -0.684 113.697 114.554 -0.288 0.000 3.010 69 T HA 0.184 4.528 4.350 -0.010 0.000 0.253 69 T C -0.708 173.784 174.700 -0.346 0.000 0.939 69 T CA -0.013 62.000 62.100 -0.144 0.000 0.910 69 T CB 0.800 69.635 68.868 -0.055 0.000 1.226 69 T HN 0.138 nan 8.240 nan 0.000 0.508 70 D N 0.614 120.608 120.400 -0.677 0.000 2.408 70 D HA 0.545 5.179 4.640 -0.010 0.000 0.243 70 D C -1.468 174.390 176.300 -0.736 0.000 1.075 70 D CA -0.485 53.251 54.000 -0.440 0.000 0.832 70 D CB 0.675 41.349 40.800 -0.210 0.000 1.162 70 D HN 0.040 nan 8.370 nan 0.000 0.515 71 F N 0.877 120.897 119.950 0.117 0.000 2.563 71 F HA 0.545 5.066 4.527 -0.010 0.000 0.316 71 F C 0.425 176.403 175.800 0.297 0.000 1.076 71 F CA -0.701 57.422 58.000 0.205 0.000 0.921 71 F CB 2.538 41.681 39.000 0.238 0.000 1.209 71 F HN -0.027 nan 8.300 nan 0.000 0.462 72 T N 3.201 117.987 114.554 0.387 0.000 2.879 72 T HA 0.483 4.827 4.350 -0.010 0.000 0.290 72 T C -1.439 173.195 174.700 -0.111 0.000 0.993 72 T CA -0.464 61.721 62.100 0.141 0.000 0.975 72 T CB 1.644 70.525 68.868 0.022 0.000 0.981 72 T HN 0.453 nan 8.240 nan 0.000 0.439 73 L N 3.935 124.802 121.223 -0.594 0.000 2.275 73 L HA 0.623 4.957 4.340 -0.010 0.000 0.288 73 L C -0.244 176.349 176.870 -0.460 0.000 1.046 73 L CA -0.114 54.187 54.840 -0.897 0.000 0.805 73 L CB 0.457 41.465 42.059 -1.752 0.000 1.193 73 L HN 0.497 nan 8.230 nan 0.000 0.426 74 R N 5.887 126.217 120.500 -0.283 0.000 2.637 74 R HA 0.624 4.958 4.340 -0.010 0.000 0.291 74 R C -1.216 174.983 176.300 -0.168 0.000 0.963 74 R CA -0.842 55.138 56.100 -0.199 0.000 0.901 74 R CB 2.040 32.254 30.300 -0.143 0.000 1.160 74 R HN 0.626 nan 8.270 nan 0.000 0.457 75 I N 1.954 122.400 120.570 -0.207 0.000 2.382 75 I HA 0.071 4.235 4.170 -0.010 0.000 0.286 75 I C 1.527 177.503 176.117 -0.236 0.000 1.002 75 I CA -0.283 60.840 61.300 -0.296 0.000 1.135 75 I CB 1.964 39.770 38.000 -0.323 0.000 1.288 75 I HN 0.761 nan 8.210 nan 0.000 0.448 76 S N 6.354 121.917 115.700 -0.228 0.000 2.356 76 S HA -0.019 4.445 4.470 -0.010 0.000 0.223 76 S C 0.893 175.407 174.600 -0.144 0.000 1.032 76 S CA 0.610 58.716 58.200 -0.158 0.000 1.005 76 S CB -0.017 63.103 63.200 -0.134 0.000 0.867 76 S HN 0.693 nan 8.310 nan 0.000 0.449 77 R N 0.876 121.275 120.500 -0.169 0.000 2.473 77 R HA 0.608 4.942 4.340 -0.010 0.000 0.303 77 R C -1.685 174.522 176.300 -0.155 0.000 1.002 77 R CA -0.546 55.473 56.100 -0.135 0.000 0.884 77 R CB 1.965 32.200 30.300 -0.107 0.000 1.173 77 R HN 0.079 nan 8.270 nan 0.000 0.464 78 V N 2.859 122.698 119.914 -0.125 0.000 2.686 78 V HA 0.110 4.224 4.120 -0.010 0.000 0.295 78 V C 0.591 176.643 176.094 -0.070 0.000 1.055 78 V CA -0.024 62.212 62.300 -0.107 0.000 1.050 78 V CB 1.162 32.940 31.823 -0.075 0.000 0.984 78 V HN 0.692 nan 8.190 nan 0.000 0.482 79 E N 2.022 122.193 120.200 -0.048 0.000 2.232 79 E HA 0.573 4.917 4.350 -0.010 0.000 0.264 79 E C 0.868 177.467 176.600 -0.000 0.000 0.973 79 E CA -0.315 56.070 56.400 -0.024 0.000 0.849 79 E CB 1.776 31.468 29.700 -0.013 0.000 1.198 79 E HN 0.667 nan 8.360 nan 0.000 0.407 80 A N 1.360 124.175 122.820 -0.008 0.000 1.972 80 A HA -0.203 4.111 4.320 -0.010 0.000 0.219 80 A C 1.828 179.422 177.584 0.016 0.000 1.169 80 A CA 1.770 53.802 52.037 -0.009 0.000 0.635 80 A CB -0.349 18.633 19.000 -0.029 0.000 0.810 80 A HN 0.627 nan 8.150 nan 0.000 0.446 81 E N 0.338 120.556 120.200 0.029 0.000 2.511 81 E HA -0.069 4.274 4.350 -0.010 0.000 0.196 81 E C 0.287 176.944 176.600 0.094 0.000 1.066 81 E CA 0.657 57.085 56.400 0.048 0.000 0.871 81 E CB -0.226 29.500 29.700 0.043 0.000 0.863 81 E HN 0.455 nan 8.360 nan 0.000 0.520 82 D N -0.082 120.393 120.400 0.124 0.000 2.340 82 D HA -0.017 4.617 4.640 -0.010 0.000 0.220 82 D C 0.212 176.665 176.300 0.255 0.000 1.039 82 D CA 0.382 54.524 54.000 0.237 0.000 0.866 82 D CB 0.185 41.135 40.800 0.250 0.000 0.913 82 D HN 0.210 nan 8.370 nan 0.000 0.523 83 V N -1.424 118.581 119.914 0.151 0.000 2.740 83 V HA 0.664 4.778 4.120 -0.010 0.000 0.303 83 V C 0.792 176.952 176.094 0.110 0.000 1.054 83 V CA 0.200 62.588 62.300 0.147 0.000 1.106 83 V CB 0.793 32.664 31.823 0.081 0.000 0.957 83 V HN 0.228 nan 8.190 nan 0.000 0.486 84 G N 2.649 111.527 108.800 0.130 0.000 2.350 84 G HA2 0.376 4.330 3.960 -0.010 0.000 0.276 84 G HA3 0.376 4.330 3.960 -0.010 0.000 0.276 84 G C -1.354 173.562 174.900 0.027 0.000 1.313 84 G CA -0.210 44.908 45.100 0.030 0.000 0.903 84 G HN 1.302 nan 8.290 nan 0.000 0.490 85 V N 0.727 120.585 119.914 -0.094 0.000 2.417 85 V HA 0.573 4.686 4.120 -0.010 0.000 0.291 85 V C -1.094 174.834 176.094 -0.276 0.000 1.024 85 V CA -0.625 61.601 62.300 -0.124 0.000 0.861 85 V CB 1.115 32.831 31.823 -0.178 0.000 0.985 85 V HN 0.565 nan 8.190 nan 0.000 0.436 86 Y N 4.275 124.509 120.300 -0.110 0.000 2.326 86 Y HA 0.578 5.122 4.550 -0.010 0.000 0.337 86 Y C -0.318 175.607 175.900 0.041 0.000 1.023 86 Y CA -0.450 57.693 58.100 0.071 0.000 1.143 86 Y CB 1.058 39.600 38.460 0.137 0.000 1.183 86 Y HN 0.534 nan 8.280 nan 0.000 0.485 87 Y N 2.074 122.647 120.300 0.455 0.000 2.377 87 Y HA 0.491 5.034 4.550 -0.011 0.000 0.339 87 Y C 0.337 176.405 175.900 0.280 0.000 1.011 87 Y CA -1.373 56.953 58.100 0.377 0.000 1.093 87 Y CB 1.025 39.687 38.460 0.337 0.000 1.201 87 Y HN 0.686 nan 8.280 nan 0.000 0.455 88 c N 0.822 119.457 118.600 0.058 0.000 2.362 88 c HA 1.007 5.571 4.570 -0.010 0.000 0.363 88 c C 0.161 174.144 174.090 -0.180 0.000 1.220 88 c CA -0.692 55.340 56.329 -0.495 0.000 2.379 88 c CB 0.313 42.235 42.510 -0.981 0.000 2.351 88 c HN 1.039 nan 8.230 nan 0.000 0.582 89 A N 1.761 124.385 122.820 -0.326 0.000 2.604 89 A HA 0.793 5.106 4.320 -0.010 0.000 0.295 89 A C -1.240 176.183 177.584 -0.269 0.000 1.067 89 A CA -0.530 51.276 52.037 -0.386 0.000 0.683 89 A CB 1.454 20.100 19.000 -0.590 0.000 1.281 89 A HN 1.236 nan 8.150 nan 0.000 0.407 90 Q N 0.005 119.634 119.800 -0.286 0.000 2.397 90 Q HA 0.684 5.018 4.340 -0.010 0.000 0.275 90 Q C -0.799 175.055 176.000 -0.244 0.000 1.090 90 Q CA -0.527 55.186 55.803 -0.150 0.000 0.809 90 Q CB 1.478 30.139 28.738 -0.130 0.000 1.362 90 Q HN 0.613 nan 8.270 nan 0.000 0.431 91 N N 1.741 120.303 118.700 -0.231 0.000 2.451 91 N HA 0.105 4.838 4.740 -0.010 0.000 0.271 91 N C -0.263 175.019 175.510 -0.380 0.000 1.410 91 N CA -0.342 52.296 53.050 -0.687 0.000 0.884 91 N CB 0.350 38.159 38.487 -1.131 0.000 1.332 91 N HN 0.583 nan 8.380 nan 0.000 0.498 92 L N 0.136 121.214 121.223 -0.243 0.000 2.044 92 L HA 0.259 4.593 4.340 -0.010 0.000 0.205 92 L C 0.068 176.838 176.870 -0.167 0.000 1.075 92 L CA 1.751 56.333 54.840 -0.430 0.000 0.747 92 L CB -0.011 41.860 42.059 -0.313 0.000 0.903 92 L HN 0.207 nan 8.230 nan 0.000 0.435 93 E N -0.843 119.355 120.200 -0.004 0.000 2.343 93 E HA 0.417 4.761 4.350 -0.010 0.000 0.270 93 E C -1.296 175.400 176.600 0.161 0.000 0.895 93 E CA -0.854 55.583 56.400 0.061 0.000 0.767 93 E CB 2.018 31.729 29.700 0.017 0.000 1.248 93 E HN 0.056 nan 8.360 nan 0.000 0.440 94 L N 3.163 124.429 121.223 0.073 0.000 2.371 94 L HA 0.367 4.701 4.340 -0.010 0.000 0.272 94 L C -1.821 175.040 176.870 -0.015 0.000 1.124 94 L CA -1.624 53.198 54.840 -0.030 0.000 0.816 94 L CB 0.105 42.095 42.059 -0.116 0.000 1.129 94 L HN 0.331 nan 8.230 nan 0.000 0.448 95 P HA 0.167 nan 4.420 nan 0.000 0.277 95 P C -1.176 176.160 177.300 0.061 0.000 1.240 95 P CA -0.504 62.553 63.100 -0.072 0.000 0.798 95 P CB 0.470 32.142 31.700 -0.046 0.000 0.979 96 Y N 0.533 120.809 120.300 -0.040 0.000 2.578 96 Y HA 0.313 4.857 4.550 -0.011 0.000 0.339 96 Y C 1.572 177.433 175.900 -0.065 0.000 1.231 96 Y CA -0.266 57.787 58.100 -0.079 0.000 1.461 96 Y CB -0.312 38.086 38.460 -0.103 0.000 1.323 96 Y HN 0.384 nan 8.280 nan 0.000 0.590 97 T N -0.465 114.104 114.554 0.025 0.000 2.896 97 T HA 0.769 5.113 4.350 -0.010 0.000 0.297 97 T C -1.158 173.430 174.700 -0.187 0.000 1.108 97 T CA -0.924 61.187 62.100 0.019 0.000 1.004 97 T CB 1.425 70.320 68.868 0.046 0.000 1.159 97 T HN 0.176 nan 8.240 nan 0.000 0.499 98 F N 0.323 120.276 119.950 0.004 0.000 2.492 98 F HA 0.718 5.240 4.527 -0.009 0.000 0.327 98 F C 1.156 176.986 175.800 0.050 0.000 1.079 98 F CA -0.463 57.542 58.000 0.008 0.000 0.967 98 F CB 1.897 40.869 39.000 -0.046 0.000 1.169 98 F HN 1.037 nan 8.300 nan 0.000 0.472 99 G N 0.163 109.109 108.800 0.243 0.000 2.580 99 G HA2 0.398 4.352 3.960 -0.010 0.000 0.278 99 G HA3 0.398 4.352 3.960 -0.010 0.000 0.278 99 G C 0.892 175.982 174.900 0.317 0.000 1.212 99 G CA -0.321 44.902 45.100 0.206 0.000 0.939 99 G HN 0.921 nan 8.290 nan 0.000 0.513 100 G N -1.483 107.458 108.800 0.235 0.000 2.920 100 G HA2 0.483 4.437 3.960 -0.010 0.000 0.208 100 G HA3 0.483 4.437 3.960 -0.010 0.000 0.208 100 G C 0.954 175.995 174.900 0.235 0.000 1.159 100 G CA 0.890 46.136 45.100 0.244 0.000 0.784 100 G HN 1.919 nan 8.290 nan 0.000 0.535 101 G N -1.218 107.657 108.800 0.125 0.000 2.767 101 G HA2 0.068 4.022 3.960 -0.010 0.000 0.686 101 G HA3 0.068 4.022 3.960 -0.010 0.000 0.686 101 G C -0.474 174.353 174.900 -0.122 0.000 1.213 101 G CA -0.340 44.547 45.100 -0.356 0.000 0.803 101 G HN 0.584 nan 8.290 nan 0.000 0.603 102 T N 2.649 117.161 114.554 -0.070 0.000 2.812 102 T HA 0.517 4.861 4.350 -0.010 0.000 0.282 102 T C 0.340 175.089 174.700 0.080 0.000 0.990 102 T CA -0.612 61.506 62.100 0.029 0.000 0.960 102 T CB 1.681 70.586 68.868 0.063 0.000 0.948 102 T HN 0.712 nan 8.240 nan 0.000 0.438 103 K N 3.372 123.827 120.400 0.093 0.000 2.258 103 K HA 0.429 4.743 4.320 -0.010 0.000 0.284 103 K C -0.544 176.157 176.600 0.168 0.000 1.051 103 K CA -0.699 55.671 56.287 0.139 0.000 0.923 103 K CB 0.558 33.137 32.500 0.131 0.000 1.046 103 K HN 0.417 nan 8.250 nan 0.000 0.474 104 L N 4.585 125.946 121.223 0.230 0.000 2.312 104 L HA 0.259 4.593 4.340 -0.010 0.000 0.281 104 L C -0.817 176.157 176.870 0.173 0.000 1.070 104 L CA 0.342 55.291 54.840 0.181 0.000 0.805 104 L CB 0.889 43.087 42.059 0.233 0.000 1.174 104 L HN 0.739 nan 8.230 nan 0.000 0.434 105 E N 5.136 125.426 120.200 0.149 0.000 2.293 105 E HA 0.444 4.788 4.350 -0.010 0.000 0.270 105 E C -1.302 175.383 176.600 0.142 0.000 0.879 105 E CA -0.961 55.546 56.400 0.178 0.000 0.756 105 E CB 1.918 31.768 29.700 0.250 0.000 1.208 105 E HN 0.333 nan 8.360 nan 0.000 0.428 106 I N 2.053 122.694 120.570 0.118 0.000 2.428 106 I HA 0.195 4.359 4.170 -0.010 0.000 0.289 106 I C 0.360 176.505 176.117 0.047 0.000 1.019 106 I CA -0.464 60.864 61.300 0.047 0.000 1.351 106 I CB 0.955 38.941 38.000 -0.024 0.000 1.412 106 I HN 0.612 nan 8.210 nan 0.000 0.513 107 K N 7.451 127.860 120.400 0.016 0.000 2.227 107 K HA 0.437 4.750 4.320 -0.010 0.000 0.280 107 K C -0.299 176.167 176.600 -0.224 0.000 1.041 107 K CA -0.437 55.840 56.287 -0.016 0.000 0.905 107 K CB 1.125 33.675 32.500 0.085 0.000 1.068 107 K HN 0.744 nan 8.250 nan 0.000 0.470 108 R N 1.565 121.715 120.500 -0.584 0.000 2.922 108 R HA 0.631 4.965 4.340 -0.010 0.000 0.256 108 R C -1.009 175.132 176.300 -0.265 0.000 1.138 108 R CA -1.063 54.795 56.100 -0.404 0.000 0.995 108 R CB 0.583 30.622 30.300 -0.435 0.000 1.226 108 R HN 0.395 nan 8.270 nan 0.000 0.481 109 A N 1.098 123.857 122.820 -0.101 0.000 2.462 109 A HA 0.174 4.488 4.320 -0.010 0.000 0.243 109 A C -0.563 177.111 177.584 0.149 0.000 1.076 109 A CA -0.273 51.786 52.037 0.036 0.000 0.773 109 A CB -0.179 18.841 19.000 0.033 0.000 1.010 109 A HN 0.666 nan 8.150 nan 0.000 0.493 110 D N 0.455 121.008 120.400 0.255 0.000 2.478 110 D HA 0.395 5.029 4.640 -0.010 0.000 0.234 110 D C 0.176 176.655 176.300 0.299 0.000 1.154 110 D CA 1.596 55.816 54.000 0.367 0.000 0.874 110 D CB 0.713 41.670 40.800 0.261 0.000 1.198 110 D HN 0.768 nan 8.370 nan 0.000 0.455 111 A N 0.782 123.828 122.820 0.376 0.000 2.427 111 A HA 0.666 4.980 4.320 -0.010 0.000 0.298 111 A C -0.461 177.285 177.584 0.270 0.000 1.036 111 A CA -0.665 51.534 52.037 0.271 0.000 0.701 111 A CB 1.492 20.621 19.000 0.214 0.000 1.250 111 A HN 0.552 nan 8.150 nan 0.000 0.412 112 A N 3.713 126.646 122.820 0.188 0.000 2.371 112 A HA 0.714 5.028 4.320 -0.010 0.000 0.257 112 A C -2.152 175.461 177.584 0.048 0.000 1.089 112 A CA -1.224 50.879 52.037 0.111 0.000 0.794 112 A CB -0.331 18.737 19.000 0.113 0.000 1.029 112 A HN 0.617 nan 8.150 nan 0.000 0.488 113 P HA 0.195 nan 4.420 nan 0.000 0.274 113 P C -0.535 176.792 177.300 0.045 0.000 1.231 113 P CA 0.035 63.155 63.100 0.032 0.000 0.790 113 P CB 0.612 32.215 31.700 -0.162 0.000 0.951 114 T N 1.614 116.222 114.554 0.091 0.000 2.733 114 T HA 0.323 4.667 4.350 -0.010 0.000 0.294 114 T C 0.105 174.854 174.700 0.082 0.000 0.956 114 T CA -0.328 61.816 62.100 0.073 0.000 0.987 114 T CB 0.316 69.232 68.868 0.080 0.000 0.920 114 T HN 0.094 nan 8.240 nan 0.000 0.470 115 V N 3.575 123.515 119.914 0.043 0.000 2.435 115 V HA 0.645 4.759 4.120 -0.010 0.000 0.290 115 V C -0.012 176.102 176.094 0.032 0.000 1.030 115 V CA -0.711 61.608 62.300 0.032 0.000 0.881 115 V CB 1.737 33.536 31.823 -0.040 0.000 0.983 115 V HN 0.963 nan 8.190 nan 0.000 0.445 116 S N 4.802 120.547 115.700 0.075 0.000 2.541 116 S HA 0.731 5.195 4.470 -0.010 0.000 0.280 116 S C -0.702 173.820 174.600 -0.131 0.000 1.112 116 S CA -0.478 57.710 58.200 -0.021 0.000 0.925 116 S CB 2.201 65.502 63.200 0.168 0.000 1.067 116 S HN 0.671 nan 8.310 nan 0.000 0.479 117 I N 2.206 122.551 120.570 -0.374 0.000 2.603 117 I HA 0.698 4.862 4.170 -0.010 0.000 0.300 117 I C -1.918 173.799 176.117 -0.667 0.000 1.017 117 I CA -1.077 60.065 61.300 -0.263 0.000 1.098 117 I CB 1.108 39.104 38.000 -0.007 0.000 1.279 117 I HN 0.606 nan 8.210 nan 0.000 0.437 118 F N 6.994 126.924 119.950 -0.034 0.000 2.561 118 F HA 0.560 5.085 4.527 -0.003 0.000 0.313 118 F C -2.305 173.317 175.800 -0.296 0.000 1.126 118 F CA -1.871 56.028 58.000 -0.169 0.000 0.918 118 F CB 1.646 40.578 39.000 -0.115 0.000 1.199 118 F HN 0.233 nan 8.300 nan 0.000 0.444 119 P HA 0.360 nan 4.420 nan 0.000 0.279 119 P C -2.745 174.395 177.300 -0.267 0.000 1.276 119 P CA -1.866 60.879 63.100 -0.593 0.000 0.801 119 P CB 0.281 31.386 31.700 -0.992 0.000 1.127 120 P HA 0.055 nan 4.420 nan 0.000 0.270 120 P C 0.112 177.303 177.300 -0.182 0.000 1.223 120 P CA 0.127 63.053 63.100 -0.291 0.000 0.785 120 P CB 0.073 31.474 31.700 -0.499 0.000 0.923 121 S N -0.246 115.374 115.700 -0.134 0.000 2.617 121 S HA 0.160 4.624 4.470 -0.010 0.000 0.269 121 S C 1.413 175.972 174.600 -0.069 0.000 1.292 121 S CA 0.153 58.303 58.200 -0.084 0.000 1.010 121 S CB 0.560 63.719 63.200 -0.068 0.000 0.944 121 S HN 0.478 nan 8.310 nan 0.000 0.536 122 S N 1.063 116.740 115.700 -0.039 0.000 2.400 122 S HA -0.199 4.265 4.470 -0.010 0.000 0.232 122 S C 1.400 175.984 174.600 -0.027 0.000 1.025 122 S CA 1.186 59.373 58.200 -0.022 0.000 0.993 122 S CB -0.902 62.293 63.200 -0.008 0.000 0.808 122 S HN 0.856 nan 8.310 nan 0.000 0.478 123 E N 1.404 121.585 120.200 -0.032 0.000 2.051 123 E HA -0.241 4.103 4.350 -0.010 0.000 0.192 123 E C 2.347 178.925 176.600 -0.038 0.000 0.991 123 E CA 1.311 57.693 56.400 -0.030 0.000 0.799 123 E CB -0.351 29.331 29.700 -0.030 0.000 0.748 123 E HN 0.759 nan 8.360 nan 0.000 0.449 124 Q N 1.041 120.808 119.800 -0.055 0.000 2.123 124 Q HA -0.113 4.220 4.340 -0.010 0.000 0.199 124 Q C 2.331 178.294 176.000 -0.063 0.000 0.966 124 Q CA 0.708 56.472 55.803 -0.065 0.000 0.845 124 Q CB 0.028 28.711 28.738 -0.092 0.000 0.907 124 Q HN 0.271 nan 8.270 nan 0.000 0.439 125 L N 0.066 121.250 121.223 -0.066 0.000 2.083 125 L HA -0.171 4.162 4.340 -0.010 0.000 0.209 125 L C 2.429 179.289 176.870 -0.016 0.000 1.083 125 L CA 1.401 56.213 54.840 -0.046 0.000 0.752 125 L CB -0.524 41.518 42.059 -0.027 0.000 0.899 125 L HN 0.247 nan 8.230 nan 0.000 0.433 126 T N -0.868 113.677 114.554 -0.015 0.000 2.803 126 T HA -0.171 4.173 4.350 -0.010 0.000 0.269 126 T C 1.980 176.675 174.700 -0.008 0.000 1.052 126 T CA 1.695 63.791 62.100 -0.007 0.000 1.136 126 T CB -0.175 68.688 68.868 -0.008 0.000 0.864 126 T HN 0.546 nan 8.240 nan 0.000 0.467 127 S N -0.032 115.658 115.700 -0.016 0.000 2.562 127 S HA 0.336 4.800 4.470 -0.010 0.000 0.221 127 S C 1.719 176.310 174.600 -0.015 0.000 0.975 127 S CA 0.689 58.879 58.200 -0.016 0.000 0.918 127 S CB -0.053 63.133 63.200 -0.023 0.000 0.772 127 S HN 0.704 nan 8.310 nan 0.000 0.531 128 G N -0.234 108.558 108.800 -0.014 0.000 2.141 128 G HA2 -0.024 3.930 3.960 -0.010 0.000 0.231 128 G HA3 -0.024 3.930 3.960 -0.010 0.000 0.231 128 G C 0.253 175.143 174.900 -0.016 0.000 0.984 128 G CA -0.281 44.815 45.100 -0.006 0.000 0.660 128 G HN 1.132 nan 8.290 nan 0.000 0.525 129 G N -0.890 107.887 108.800 -0.040 0.000 2.432 129 G HA2 0.877 4.830 3.960 -0.010 0.000 0.331 129 G HA3 0.877 4.830 3.960 -0.010 0.000 0.331 129 G C -0.343 174.486 174.900 -0.118 0.000 1.170 129 G CA -0.101 44.960 45.100 -0.064 0.000 0.943 129 G HN 1.678 nan 8.290 nan 0.000 0.483 130 A N 0.956 123.681 122.820 -0.158 0.000 2.679 130 A HA 0.674 4.988 4.320 -0.010 0.000 0.288 130 A C -0.285 177.127 177.584 -0.287 0.000 1.160 130 A CA -0.429 51.420 52.037 -0.312 0.000 0.763 130 A CB 1.044 19.749 19.000 -0.492 0.000 1.270 130 A HN 0.652 nan 8.150 nan 0.000 0.417 131 S N 0.926 116.473 115.700 -0.256 0.000 2.442 131 S HA 0.564 5.027 4.470 -0.010 0.000 0.297 131 S C -0.051 174.421 174.600 -0.214 0.000 1.131 131 S CA -0.390 57.680 58.200 -0.217 0.000 1.092 131 S CB 1.251 64.356 63.200 -0.157 0.000 0.998 131 S HN 0.632 nan 8.310 nan 0.000 0.478 132 V N 4.578 124.366 119.914 -0.210 0.000 2.370 132 V HA 0.448 4.562 4.120 -0.010 0.000 0.283 132 V C -0.150 175.969 176.094 0.042 0.000 1.023 132 V CA -0.682 61.592 62.300 -0.045 0.000 0.857 132 V CB 1.357 33.234 31.823 0.090 0.000 0.985 132 V HN 0.634 nan 8.190 nan 0.000 0.443 133 V N 3.679 123.673 119.914 0.133 0.000 2.547 133 V HA 0.473 4.587 4.120 -0.010 0.000 0.299 133 V C -0.122 176.064 176.094 0.152 0.000 1.040 133 V CA -0.469 61.864 62.300 0.055 0.000 0.913 133 V CB 1.785 33.483 31.823 -0.208 0.000 0.992 133 V HN 0.995 nan 8.190 nan 0.000 0.449 134 c N 5.871 124.504 118.600 0.055 0.000 2.364 134 c HA 0.732 5.296 4.570 -0.010 0.000 0.324 134 c C -0.774 173.228 174.090 -0.146 0.000 1.234 134 c CA -0.704 55.609 56.329 -0.027 0.000 1.417 134 c CB -0.158 42.307 42.510 -0.074 0.000 2.101 134 c HN 0.685 nan 8.230 nan 0.000 0.466 135 F N 5.580 125.637 119.950 0.178 0.000 2.421 135 F HA 0.682 5.200 4.527 -0.014 0.000 0.337 135 F C 0.002 175.843 175.800 0.067 0.000 1.105 135 F CA -0.945 57.128 58.000 0.122 0.000 1.049 135 F CB 1.211 40.305 39.000 0.156 0.000 1.139 135 F HN 0.238 nan 8.300 nan 0.000 0.479 136 L N 4.618 125.995 121.223 0.256 0.000 2.417 136 L HA 0.402 4.735 4.340 -0.010 0.000 0.259 136 L C -0.744 176.330 176.870 0.341 0.000 1.023 136 L CA -0.315 54.631 54.840 0.176 0.000 0.901 136 L CB 0.353 42.413 42.059 0.001 0.000 1.227 136 L HN 0.444 nan 8.230 nan 0.000 0.454 137 N N 1.713 120.573 118.700 0.267 0.000 2.417 137 N HA 0.372 5.106 4.740 -0.010 0.000 0.300 137 N C -0.245 175.379 175.510 0.191 0.000 1.102 137 N CA -0.828 52.341 53.050 0.198 0.000 0.886 137 N CB 1.137 39.681 38.487 0.095 0.000 1.203 137 N HN 0.335 nan 8.380 nan 0.000 0.496 138 N N -0.248 118.494 118.700 0.069 0.000 2.671 138 N HA -0.209 4.525 4.740 -0.010 0.000 0.261 138 N C -1.288 174.297 175.510 0.125 0.000 1.053 138 N CA 0.632 53.699 53.050 0.028 0.000 0.732 138 N CB -1.502 37.007 38.487 0.036 0.000 0.887 138 N HN 0.482 nan 8.380 nan 0.000 0.546 139 F N -1.837 118.175 119.950 0.102 0.000 2.557 139 F HA 0.858 5.378 4.527 -0.011 0.000 0.336 139 F C -0.242 175.736 175.800 0.297 0.000 1.058 139 F CA -1.436 56.602 58.000 0.064 0.000 0.988 139 F CB 1.277 40.146 39.000 -0.217 0.000 1.275 139 F HN 0.032 nan 8.300 nan 0.000 0.488 140 Y N 1.726 122.289 120.300 0.438 0.000 2.436 140 Y HA 0.459 5.003 4.550 -0.011 0.000 0.327 140 Y C -2.936 173.294 175.900 0.551 0.000 1.138 140 Y CA -2.162 56.214 58.100 0.460 0.000 1.042 140 Y CB 2.386 41.017 38.460 0.286 0.000 1.302 140 Y HN 0.502 nan 8.280 nan 0.000 0.439 141 P HA 0.128 nan 4.420 nan 0.000 0.289 141 P C -0.138 177.133 177.300 -0.047 0.000 1.299 141 P CA -0.134 62.479 63.100 -0.811 0.000 0.766 141 P CB 1.294 32.613 31.700 -0.634 0.000 1.226 142 K N -0.118 120.047 120.400 -0.391 0.000 2.147 142 K HA -0.127 4.187 4.320 -0.010 0.000 0.205 142 K C -0.243 176.417 176.600 0.100 0.000 1.049 142 K CA 1.235 57.271 56.287 -0.419 0.000 0.936 142 K CB -0.757 31.122 32.500 -1.035 0.000 0.722 142 K HN 0.366 nan 8.250 nan 0.000 0.446 143 D N 0.906 121.304 120.400 -0.003 0.000 2.434 143 D HA 0.200 4.834 4.640 -0.010 0.000 0.252 143 D C -0.405 176.008 176.300 0.187 0.000 1.185 143 D CA 0.573 54.597 54.000 0.040 0.000 0.886 143 D CB 0.899 41.663 40.800 -0.060 0.000 1.148 143 D HN 0.223 nan 8.370 nan 0.000 0.483 144 I N 1.589 122.292 120.570 0.222 0.000 2.984 144 I HA 0.311 4.474 4.170 -0.010 0.000 0.303 144 I C -1.681 174.529 176.117 0.156 0.000 1.381 144 I CA -0.703 60.678 61.300 0.135 0.000 0.988 144 I CB 1.788 39.688 38.000 -0.166 0.000 1.307 144 I HN 0.297 nan 8.210 nan 0.000 0.460 145 N N 4.076 122.806 118.700 0.049 0.000 2.229 145 N HA 0.634 5.368 4.740 -0.010 0.000 0.298 145 N C -1.713 173.785 175.510 -0.021 0.000 1.114 145 N CA -0.446 52.639 53.050 0.059 0.000 0.776 145 N CB 2.942 41.456 38.487 0.046 0.000 1.501 145 N HN 0.176 nan 8.380 nan 0.000 0.474 146 V N 1.194 121.100 119.914 -0.012 0.000 2.680 146 V HA 0.441 4.554 4.120 -0.010 0.000 0.309 146 V C -0.167 175.896 176.094 -0.051 0.000 1.052 146 V CA -0.705 61.540 62.300 -0.091 0.000 0.908 146 V CB 2.354 34.102 31.823 -0.124 0.000 1.001 146 V HN 0.543 nan 8.190 nan 0.000 0.431 147 K N 3.033 123.353 120.400 -0.134 0.000 2.426 147 K HA 0.436 4.750 4.320 -0.010 0.000 0.254 147 K C -1.831 174.671 176.600 -0.163 0.000 0.936 147 K CA -0.525 55.726 56.287 -0.060 0.000 0.801 147 K CB 1.585 34.061 32.500 -0.041 0.000 1.139 147 K HN 0.620 nan 8.250 nan 0.000 0.424 148 W N 2.996 124.286 121.300 -0.015 0.000 2.449 148 W HA 0.411 5.064 4.660 -0.011 0.000 0.331 148 W C -0.073 176.422 176.519 -0.040 0.000 1.119 148 W CA -0.392 56.944 57.345 -0.015 0.000 1.240 148 W CB 1.264 30.727 29.460 0.004 0.000 1.251 148 W HN 0.284 nan 8.180 nan 0.000 0.576 149 K N 3.007 123.514 120.400 0.178 0.000 2.468 149 K HA 0.552 4.866 4.320 -0.010 0.000 0.252 149 K C -1.287 175.289 176.600 -0.041 0.000 0.932 149 K CA -0.829 55.479 56.287 0.035 0.000 0.794 149 K CB 2.169 34.649 32.500 -0.033 0.000 1.241 149 K HN 0.321 nan 8.250 nan 0.000 0.428 150 I N 2.661 123.133 120.570 -0.163 0.000 2.389 150 I HA 0.127 4.291 4.170 -0.010 0.000 0.288 150 I C -0.494 175.404 176.117 -0.364 0.000 0.999 150 I CA -0.435 60.617 61.300 -0.414 0.000 1.129 150 I CB 1.599 39.268 38.000 -0.552 0.000 1.288 150 I HN 0.655 nan 8.210 nan 0.000 0.444 151 D N 5.525 125.715 120.400 -0.351 0.000 2.686 151 D HA -0.199 4.435 4.640 -0.010 0.000 0.235 151 D C 1.195 177.419 176.300 -0.126 0.000 1.160 151 D CA 1.612 55.500 54.000 -0.186 0.000 0.645 151 D CB -0.842 39.918 40.800 -0.066 0.000 1.039 151 D HN 1.149 nan 8.370 nan 0.000 0.423 152 G N -1.175 107.548 108.800 -0.129 0.000 2.175 152 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.265 152 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.265 152 G C 0.372 175.229 174.900 -0.071 0.000 0.979 152 G CA 0.667 45.715 45.100 -0.086 0.000 0.663 152 G HN 0.565 nan 8.290 nan 0.000 0.533 153 S N 0.005 115.653 115.700 -0.087 0.000 2.489 153 S HA 0.488 4.952 4.470 -0.010 0.000 0.291 153 S C 0.151 174.723 174.600 -0.047 0.000 1.151 153 S CA -0.555 57.608 58.200 -0.062 0.000 1.082 153 S CB 1.996 65.157 63.200 -0.065 0.000 1.019 153 S HN 0.493 nan 8.310 nan 0.000 0.492 154 E N 1.555 121.743 120.200 -0.020 0.000 2.414 154 E HA 0.093 4.436 4.350 -0.010 0.000 0.263 154 E C -0.159 176.453 176.600 0.020 0.000 1.000 154 E CA -0.114 56.292 56.400 0.010 0.000 0.914 154 E CB 0.468 30.176 29.700 0.013 0.000 0.948 154 E HN 0.339 nan 8.360 nan 0.000 0.444 155 R N 3.071 123.612 120.500 0.068 0.000 2.476 155 R HA 0.136 4.470 4.340 -0.010 0.000 0.305 155 R C 0.058 176.408 176.300 0.084 0.000 0.965 155 R CA -0.157 55.976 56.100 0.055 0.000 0.867 155 R CB 1.022 31.351 30.300 0.048 0.000 1.176 155 R HN 0.601 nan 8.270 nan 0.000 0.447 156 Q N 1.736 121.564 119.800 0.046 0.000 2.442 156 Q HA 0.121 4.455 4.340 -0.010 0.000 0.228 156 Q C -0.041 175.968 176.000 0.016 0.000 0.902 156 Q CA -0.091 55.743 55.803 0.052 0.000 0.933 156 Q CB 0.096 28.862 28.738 0.047 0.000 1.071 156 Q HN 0.461 nan 8.270 nan 0.000 0.562 157 N N 1.125 119.824 118.700 -0.002 0.000 2.447 157 N HA 0.038 4.772 4.740 -0.010 0.000 0.263 157 N C 0.575 176.055 175.510 -0.050 0.000 1.226 157 N CA 1.687 54.727 53.050 -0.016 0.000 0.906 157 N CB 0.399 38.879 38.487 -0.010 0.000 1.060 157 N HN 0.466 nan 8.380 nan 0.000 0.468 158 G N 1.699 110.467 108.800 -0.054 0.000 2.131 158 G HA2 -0.201 3.752 3.960 -0.010 0.000 0.223 158 G HA3 -0.201 3.752 3.960 -0.010 0.000 0.223 158 G C -0.391 174.424 174.900 -0.143 0.000 0.990 158 G CA 0.207 45.254 45.100 -0.087 0.000 0.671 158 G HN 0.558 nan 8.290 nan 0.000 0.521 159 V N 0.930 120.777 119.914 -0.113 0.000 2.394 159 V HA 0.728 4.842 4.120 -0.010 0.000 0.282 159 V C 0.462 176.544 176.094 -0.020 0.000 1.031 159 V CA -0.499 61.732 62.300 -0.115 0.000 0.881 159 V CB 1.691 33.492 31.823 -0.036 0.000 0.982 159 V HN 0.302 nan 8.190 nan 0.000 0.451 160 L N 5.188 126.402 121.223 -0.015 0.000 2.381 160 L HA 0.607 4.941 4.340 -0.010 0.000 0.274 160 L C -0.505 176.397 176.870 0.054 0.000 0.988 160 L CA -0.340 54.518 54.840 0.030 0.000 0.824 160 L CB 2.088 44.154 42.059 0.012 0.000 1.263 160 L HN 0.566 nan 8.230 nan 0.000 0.410 161 N N 1.313 120.064 118.700 0.086 0.000 2.319 161 N HA 0.606 5.340 4.740 -0.010 0.000 0.305 161 N C -1.227 174.342 175.510 0.099 0.000 1.103 161 N CA -0.487 52.590 53.050 0.046 0.000 0.815 161 N CB 2.274 40.791 38.487 0.049 0.000 1.288 161 N HN 0.401 nan 8.380 nan 0.000 0.493 162 S N 0.835 116.546 115.700 0.017 0.000 2.546 162 S HA 0.526 4.990 4.470 -0.010 0.000 0.272 162 S C -1.742 172.924 174.600 0.110 0.000 1.140 162 S CA -0.736 57.556 58.200 0.154 0.000 0.920 162 S CB 0.683 63.961 63.200 0.132 0.000 1.083 162 S HN 0.409 nan 8.310 nan 0.000 0.476 163 W N 3.599 124.980 121.300 0.135 0.000 2.551 163 W HA 0.359 5.013 4.660 -0.009 0.000 0.330 163 W C 0.540 177.138 176.519 0.132 0.000 1.063 163 W CA -0.565 56.873 57.345 0.155 0.000 1.222 163 W CB 1.960 31.509 29.460 0.147 0.000 1.349 163 W HN 0.813 nan 8.180 nan 0.000 0.536 164 T N -0.587 114.157 114.554 0.317 0.000 2.828 164 T HA 0.129 4.473 4.350 -0.010 0.000 0.290 164 T C 0.145 175.007 174.700 0.270 0.000 1.019 164 T CA -0.701 61.529 62.100 0.216 0.000 1.031 164 T CB 1.267 70.200 68.868 0.108 0.000 1.001 164 T HN 0.206 nan 8.240 nan 0.000 0.531 165 D N 0.734 121.237 120.400 0.171 0.000 2.368 165 D HA 0.058 4.692 4.640 -0.010 0.000 0.240 165 D C 0.424 176.733 176.300 0.014 0.000 1.169 165 D CA -0.083 54.002 54.000 0.142 0.000 0.906 165 D CB 0.506 41.358 40.800 0.086 0.000 1.187 165 D HN 0.638 nan 8.370 nan 0.000 0.435 166 Q N 0.892 120.639 119.800 -0.087 0.000 2.286 166 Q HA -0.056 4.278 4.340 -0.010 0.000 0.290 166 Q C -0.624 175.233 176.000 -0.239 0.000 1.049 166 Q CA 0.042 55.572 55.803 -0.456 0.000 0.923 166 Q CB 0.478 28.988 28.738 -0.381 0.000 1.183 166 Q HN 0.288 nan 8.270 nan 0.000 0.383 167 D N 1.386 121.630 120.400 -0.261 0.000 2.458 167 D HA -0.054 4.580 4.640 -0.010 0.000 0.243 167 D C 0.980 177.218 176.300 -0.102 0.000 1.146 167 D CA 0.453 54.368 54.000 -0.141 0.000 0.877 167 D CB 0.942 41.662 40.800 -0.133 0.000 1.176 167 D HN 0.647 nan 8.370 nan 0.000 0.461 168 T N 0.628 115.147 114.554 -0.058 0.000 3.113 168 T HA -0.047 4.297 4.350 -0.010 0.000 0.263 168 T C 1.165 175.845 174.700 -0.033 0.000 1.143 168 T CA 0.853 62.933 62.100 -0.032 0.000 1.090 168 T CB 0.058 68.920 68.868 -0.010 0.000 0.922 168 T HN 0.369 nan 8.240 nan 0.000 0.521 169 K N 0.872 121.245 120.400 -0.045 0.000 2.312 169 K HA 0.104 4.418 4.320 -0.010 0.000 0.206 169 K C 1.553 178.124 176.600 -0.049 0.000 1.121 169 K CA 0.853 57.117 56.287 -0.038 0.000 0.923 169 K CB 0.251 32.732 32.500 -0.031 0.000 1.162 169 K HN 0.385 nan 8.250 nan 0.000 0.478 170 D N -0.274 120.089 120.400 -0.062 0.000 2.369 170 D HA 0.047 4.681 4.640 -0.010 0.000 0.211 170 D C -0.080 176.162 176.300 -0.096 0.000 1.077 170 D CA 0.120 54.081 54.000 -0.065 0.000 0.842 170 D CB 0.484 41.255 40.800 -0.048 0.000 0.947 170 D HN -0.067 nan 8.370 nan 0.000 0.509 171 S N -0.843 114.781 115.700 -0.126 0.000 3.476 171 S HA -0.196 4.268 4.470 -0.010 0.000 0.309 171 S C 0.665 175.149 174.600 -0.193 0.000 1.222 171 S CA 1.078 59.174 58.200 -0.174 0.000 0.922 171 S CB -2.691 60.407 63.200 -0.171 0.000 1.023 171 S HN 0.857 nan 8.310 nan 0.000 0.591 172 T N -1.581 112.871 114.554 -0.170 0.000 2.852 172 T HA 0.749 5.092 4.350 -0.010 0.000 0.281 172 T C -0.226 174.233 174.700 -0.401 0.000 0.993 172 T CA -0.538 61.494 62.100 -0.113 0.000 0.933 172 T CB 0.875 69.719 68.868 -0.041 0.000 1.187 172 T HN 0.193 nan 8.240 nan 0.000 0.559 173 Y N -1.215 118.923 120.300 -0.270 0.000 2.602 173 Y HA 0.675 5.219 4.550 -0.011 0.000 0.342 173 Y C 0.321 175.787 175.900 -0.723 0.000 1.029 173 Y CA -0.853 56.983 58.100 -0.440 0.000 1.080 173 Y CB 2.756 40.912 38.460 -0.507 0.000 1.284 173 Y HN 0.803 nan 8.280 nan 0.000 0.485 174 S N 1.887 117.456 115.700 -0.218 0.000 2.618 174 S HA 0.703 5.167 4.470 -0.010 0.000 0.277 174 S C -1.505 173.146 174.600 0.085 0.000 1.138 174 S CA -0.879 57.284 58.200 -0.062 0.000 0.844 174 S CB 2.095 65.296 63.200 0.001 0.000 1.127 174 S HN 0.602 nan 8.310 nan 0.000 0.474 175 M N 2.547 122.244 119.600 0.162 0.000 2.371 175 M HA 0.432 4.906 4.480 -0.010 0.000 0.287 175 M C -1.469 174.835 176.300 0.006 0.000 1.149 175 M CA -0.416 54.801 55.300 -0.139 0.000 0.929 175 M CB 2.067 34.383 32.600 -0.473 0.000 1.683 175 M HN 0.815 nan 8.290 nan 0.000 0.470 176 S N 2.028 117.725 115.700 -0.006 0.000 2.501 176 S HA 0.734 5.198 4.470 -0.010 0.000 0.301 176 S C -0.797 173.798 174.600 -0.008 0.000 1.096 176 S CA -0.631 57.630 58.200 0.103 0.000 1.063 176 S CB 1.965 65.299 63.200 0.224 0.000 1.042 176 S HN 0.640 nan 8.310 nan 0.000 0.494 177 S N 1.591 117.317 115.700 0.043 0.000 2.561 177 S HA 0.695 5.158 4.470 -0.010 0.000 0.303 177 S C -1.085 173.656 174.600 0.234 0.000 1.110 177 S CA -0.461 57.838 58.200 0.165 0.000 1.034 177 S CB 0.985 64.355 63.200 0.283 0.000 1.010 177 S HN 0.836 nan 8.310 nan 0.000 0.482 178 T N 5.034 119.634 114.554 0.077 0.000 2.840 178 T HA 0.427 4.771 4.350 -0.010 0.000 0.287 178 T C -0.994 173.518 174.700 -0.313 0.000 0.991 178 T CA -0.471 61.578 62.100 -0.085 0.000 0.964 178 T CB 1.179 69.999 68.868 -0.081 0.000 0.954 178 T HN 0.537 nan 8.240 nan 0.000 0.438 179 L N 3.799 124.620 121.223 -0.671 0.000 2.255 179 L HA 0.559 4.893 4.340 -0.010 0.000 0.289 179 L C -0.293 176.334 176.870 -0.405 0.000 1.046 179 L CA 0.262 54.652 54.840 -0.750 0.000 0.816 179 L CB 0.704 41.969 42.059 -1.324 0.000 1.197 179 L HN 0.591 nan 8.230 nan 0.000 0.427 180 T N 6.778 121.177 114.554 -0.258 0.000 2.756 180 T HA 0.607 4.951 4.350 -0.010 0.000 0.290 180 T C -0.068 174.562 174.700 -0.117 0.000 0.985 180 T CA -0.247 61.750 62.100 -0.171 0.000 0.955 180 T CB 0.521 69.315 68.868 -0.122 0.000 0.930 180 T HN 0.456 nan 8.240 nan 0.000 0.451 181 L N 2.053 123.219 121.223 -0.094 0.000 2.260 181 L HA 0.690 5.024 4.340 -0.010 0.000 0.265 181 L C 0.992 177.854 176.870 -0.013 0.000 1.015 181 L CA -1.321 53.507 54.840 -0.021 0.000 0.826 181 L CB 1.422 43.517 42.059 0.059 0.000 1.373 181 L HN 0.562 nan 8.230 nan 0.000 0.450 182 T N -3.469 111.102 114.554 0.029 0.000 2.899 182 T HA 0.188 4.532 4.350 -0.010 0.000 0.284 182 T C 0.743 175.488 174.700 0.076 0.000 1.004 182 T CA -0.678 61.441 62.100 0.032 0.000 1.043 182 T CB 1.613 70.502 68.868 0.036 0.000 1.013 182 T HN 0.667 nan 8.240 nan 0.000 0.518 183 K N 0.514 120.950 120.400 0.060 0.000 2.074 183 K HA -0.243 4.070 4.320 -0.010 0.000 0.209 183 K C 1.905 178.594 176.600 0.148 0.000 1.048 183 K CA 1.934 58.287 56.287 0.110 0.000 0.926 183 K CB -0.344 32.197 32.500 0.070 0.000 0.713 183 K HN 0.821 nan 8.250 nan 0.000 0.444 184 D N 0.681 121.139 120.400 0.096 0.000 2.106 184 D HA -0.258 4.375 4.640 -0.010 0.000 0.191 184 D C 1.772 178.138 176.300 0.110 0.000 0.997 184 D CA 1.708 55.757 54.000 0.082 0.000 0.834 184 D CB 0.005 40.838 40.800 0.055 0.000 0.956 184 D HN 0.434 nan 8.370 nan 0.000 0.448 185 E N -1.338 118.944 120.200 0.137 0.000 2.106 185 E HA -0.218 4.125 4.350 -0.010 0.000 0.192 185 E C 2.224 179.001 176.600 0.296 0.000 0.984 185 E CA 0.632 57.145 56.400 0.189 0.000 0.806 185 E CB -0.355 29.450 29.700 0.175 0.000 0.750 185 E HN 0.384 nan 8.360 nan 0.000 0.458 186 Y N 1.566 121.959 120.300 0.155 0.000 2.224 186 Y HA -0.140 4.406 4.550 -0.007 0.000 0.289 186 Y C 1.623 177.668 175.900 0.242 0.000 1.146 186 Y CA 1.910 60.135 58.100 0.207 0.000 1.182 186 Y CB 0.046 38.536 38.460 0.049 0.000 0.983 186 Y HN 0.058 nan 8.280 nan 0.000 0.524 187 E N -0.271 119.984 120.200 0.091 0.000 2.347 187 E HA -0.114 4.230 4.350 -0.010 0.000 0.196 187 E C 1.828 178.397 176.600 -0.051 0.000 1.008 187 E CA 0.382 56.774 56.400 -0.014 0.000 0.852 187 E CB -0.044 29.690 29.700 0.055 0.000 0.783 187 E HN 0.507 nan 8.360 nan 0.000 0.505 188 R N 0.090 120.559 120.500 -0.053 0.000 2.310 188 R HA 0.089 4.423 4.340 -0.010 0.000 0.202 188 R C 0.445 176.444 176.300 -0.502 0.000 0.933 188 R CA 0.388 56.347 56.100 -0.236 0.000 1.054 188 R CB 0.267 30.415 30.300 -0.253 0.000 0.985 188 R HN 0.172 nan 8.270 nan 0.000 0.489 189 H N -1.919 117.110 119.070 -0.069 0.000 2.949 189 H HA 0.186 4.735 4.556 -0.011 0.000 0.356 189 H C -0.011 175.221 175.328 -0.161 0.000 1.212 189 H CA -0.713 55.245 56.048 -0.150 0.000 1.136 189 H CB 1.870 31.474 29.762 -0.263 0.000 1.869 189 H HN -0.089 nan 8.280 nan 0.000 0.556 190 N N 0.030 118.677 118.700 -0.087 0.000 2.612 190 N HA -0.055 4.678 4.740 -0.010 0.000 0.224 190 N C -0.164 175.262 175.510 -0.139 0.000 1.051 190 N CA 0.246 53.253 53.050 -0.072 0.000 0.889 190 N CB 0.788 39.239 38.487 -0.059 0.000 1.449 190 N HN 0.477 nan 8.380 nan 0.000 0.442 191 S N 0.020 115.533 115.700 -0.312 0.000 2.462 191 S HA 0.463 4.927 4.470 -0.010 0.000 0.294 191 S C -1.274 172.953 174.600 -0.622 0.000 1.144 191 S CA -0.588 57.413 58.200 -0.332 0.000 1.088 191 S CB 0.825 63.906 63.200 -0.198 0.000 1.009 191 S HN 0.186 nan 8.310 nan 0.000 0.484 192 Y N 1.104 121.143 120.300 -0.436 0.000 2.338 192 Y HA 0.565 5.111 4.550 -0.008 0.000 0.333 192 Y C 0.369 176.144 175.900 -0.208 0.000 0.968 192 Y CA -0.569 57.328 58.100 -0.338 0.000 1.123 192 Y CB 2.613 40.724 38.460 -0.581 0.000 1.165 192 Y HN 0.719 nan 8.280 nan 0.000 0.452 193 T N 2.633 117.227 114.554 0.067 0.000 2.916 193 T HA 0.376 4.720 4.350 -0.010 0.000 0.298 193 T C -1.502 173.069 174.700 -0.215 0.000 1.031 193 T CA -0.588 61.482 62.100 -0.050 0.000 0.993 193 T CB 1.287 70.103 68.868 -0.086 0.000 1.045 193 T HN 0.731 nan 8.240 nan 0.000 0.454 194 c N 3.835 122.171 118.600 -0.440 0.000 2.369 194 c HA 0.690 5.254 4.570 -0.010 0.000 0.322 194 c C -0.646 173.174 174.090 -0.450 0.000 1.258 194 c CA -0.390 55.440 56.329 -0.833 0.000 1.487 194 c CB -0.325 41.588 42.510 -0.995 0.000 2.165 194 c HN 0.953 nan 8.230 nan 0.000 0.483 195 E N 3.785 123.752 120.200 -0.388 0.000 2.199 195 E HA 0.609 4.953 4.350 -0.010 0.000 0.265 195 E C -0.722 175.754 176.600 -0.206 0.000 0.882 195 E CA -0.341 55.920 56.400 -0.231 0.000 0.759 195 E CB 2.010 31.616 29.700 -0.157 0.000 1.148 195 E HN 0.856 nan 8.360 nan 0.000 0.412 196 A N 2.613 125.333 122.820 -0.166 0.000 2.276 196 A HA 0.554 4.868 4.320 -0.010 0.000 0.316 196 A C -0.375 177.153 177.584 -0.092 0.000 1.229 196 A CA -0.463 51.485 52.037 -0.149 0.000 0.851 196 A CB 0.972 19.870 19.000 -0.170 0.000 1.165 196 A HN 0.482 nan 8.150 nan 0.000 0.513 197 T N 3.162 117.674 114.554 -0.070 0.000 2.809 197 T HA 0.511 4.855 4.350 -0.010 0.000 0.284 197 T C -0.743 173.968 174.700 0.018 0.000 0.992 197 T CA -0.132 61.952 62.100 -0.026 0.000 0.957 197 T CB 0.313 69.164 68.868 -0.028 0.000 0.942 197 T HN 0.734 nan 8.240 nan 0.000 0.439 198 H N 2.032 121.047 119.070 -0.092 0.000 2.961 198 H HA 0.254 4.804 4.556 -0.010 0.000 0.371 198 H C 0.624 175.928 175.328 -0.040 0.000 1.190 198 H CA -0.859 55.136 56.048 -0.088 0.000 1.138 198 H CB 1.834 31.523 29.762 -0.122 0.000 1.816 198 H HN 0.572 nan 8.280 nan 0.000 0.551 199 K N 0.302 120.349 120.400 -0.587 0.000 2.442 199 K HA -0.088 4.226 4.320 -0.010 0.000 0.199 199 K C 1.141 177.633 176.600 -0.180 0.000 1.044 199 K CA 1.983 58.072 56.287 -0.329 0.000 0.941 199 K CB -0.219 32.070 32.500 -0.353 0.000 0.759 199 K HN 0.458 nan 8.250 nan 0.000 0.472 200 T N -2.744 111.752 114.554 -0.096 0.000 3.160 200 T HA 0.053 4.397 4.350 -0.010 0.000 0.257 200 T C 0.410 175.143 174.700 0.055 0.000 1.147 200 T CA -0.015 62.129 62.100 0.073 0.000 1.064 200 T CB -0.022 68.990 68.868 0.241 0.000 0.949 200 T HN 0.170 nan 8.240 nan 0.000 0.526 201 S N 0.038 115.754 115.700 0.027 0.000 2.556 201 S HA 0.373 4.837 4.470 -0.010 0.000 0.280 201 S C 0.892 175.493 174.600 0.001 0.000 1.141 201 S CA -0.173 58.039 58.200 0.019 0.000 0.883 201 S CB 1.243 64.462 63.200 0.032 0.000 1.103 201 S HN 0.358 nan 8.310 nan 0.000 0.453 202 T N 0.629 115.180 114.554 -0.004 0.000 3.007 202 T HA 0.086 4.430 4.350 -0.010 0.000 0.270 202 T C 0.724 175.417 174.700 -0.011 0.000 1.107 202 T CA 0.648 62.742 62.100 -0.011 0.000 1.118 202 T CB -0.189 68.673 68.868 -0.009 0.000 0.889 202 T HN 0.355 nan 8.240 nan 0.000 0.506 203 S N 3.357 119.052 115.700 -0.007 0.000 2.457 203 S HA 0.482 4.946 4.470 -0.010 0.000 0.289 203 S C -2.348 172.243 174.600 -0.015 0.000 1.163 203 S CA -1.265 56.928 58.200 -0.012 0.000 1.078 203 S CB 1.133 64.328 63.200 -0.009 0.000 0.987 203 S HN 0.312 nan 8.310 nan 0.000 0.482 204 P HA 0.189 nan 4.420 nan 0.000 0.269 204 P C -0.754 176.521 177.300 -0.042 0.000 1.215 204 P CA -0.202 62.875 63.100 -0.039 0.000 0.780 204 P CB 0.364 32.032 31.700 -0.053 0.000 0.898 205 I N 1.457 121.994 120.570 -0.055 0.000 2.304 205 I HA 0.163 4.326 4.170 -0.010 0.000 0.291 205 I C -0.059 176.008 176.117 -0.083 0.000 1.018 205 I CA -0.697 60.569 61.300 -0.057 0.000 1.260 205 I CB 1.024 38.992 38.000 -0.053 0.000 1.390 205 I HN -0.038 nan 8.210 nan 0.000 0.475 206 V N 7.073 126.943 119.914 -0.073 0.000 2.398 206 V HA 0.463 4.577 4.120 -0.010 0.000 0.286 206 V C 0.012 176.060 176.094 -0.078 0.000 1.026 206 V CA -0.775 61.473 62.300 -0.088 0.000 0.868 206 V CB 1.358 33.138 31.823 -0.071 0.000 0.982 206 V HN 0.526 nan 8.190 nan 0.000 0.443 207 K N 3.149 123.490 120.400 -0.099 0.000 2.324 207 K HA 0.788 5.102 4.320 -0.010 0.000 0.253 207 K C -0.352 176.220 176.600 -0.046 0.000 0.932 207 K CA -0.335 55.910 56.287 -0.070 0.000 0.799 207 K CB 2.317 34.765 32.500 -0.086 0.000 1.154 207 K HN 0.900 nan 8.250 nan 0.000 0.425 208 S N 1.167 116.875 115.700 0.013 0.000 2.651 208 S HA 0.862 5.326 4.470 -0.010 0.000 0.279 208 S C -0.950 173.765 174.600 0.192 0.000 1.148 208 S CA -0.835 57.397 58.200 0.053 0.000 0.837 208 S CB 1.346 64.538 63.200 -0.013 0.000 1.138 208 S HN 0.500 nan 8.310 nan 0.000 0.478 209 F N -0.819 119.182 119.950 0.086 0.000 2.686 209 F HA 0.808 5.331 4.527 -0.008 0.000 0.311 209 F C -1.678 174.212 175.800 0.150 0.000 1.128 209 F CA -0.986 57.070 58.000 0.094 0.000 0.946 209 F CB 1.004 40.056 39.000 0.087 0.000 1.336 209 F HN 0.517 nan 8.300 nan 0.000 0.457 210 N N 1.463 120.296 118.700 0.221 0.000 2.354 210 N HA 0.356 5.090 4.740 -0.010 0.000 0.287 210 N C 0.465 176.141 175.510 0.277 0.000 1.016 210 N CA -0.797 52.326 53.050 0.122 0.000 0.871 210 N CB 2.358 40.884 38.487 0.065 0.000 1.299 210 N HN 0.854 nan 8.380 nan 0.000 0.482 211 R N 1.100 121.742 120.500 0.237 0.000 2.170 211 R HA -0.162 4.172 4.340 -0.010 0.000 0.242 211 R C 0.214 176.614 176.300 0.167 0.000 1.145 211 R CA 1.456 57.704 56.100 0.246 0.000 0.984 211 R CB -0.022 30.305 30.300 0.045 0.000 0.869 211 R HN 0.689 nan 8.270 nan 0.000 0.455 212 N N 0.000 118.768 118.700 0.113 0.000 1.763 212 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 212 N CA 0.000 53.097 53.050 0.079 0.000 0.885 212 N CB 0.000 38.513 38.487 0.044 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667