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 3bgf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQEKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YVSYPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD 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 0.026 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 I N 1.707 122.290 120.570 0.021 0.000 2.396 2 I HA 0.213 4.383 4.170 0.000 0.000 0.289 2 I C 0.171 176.298 176.117 0.016 0.000 1.056 2 I CA -0.466 60.840 61.300 0.009 0.000 1.365 2 I CB 0.453 38.446 38.000 -0.013 0.000 1.407 2 I HN 0.137 nan 8.210 nan 0.000 0.509 3 L N 7.182 128.418 121.223 0.021 0.000 2.290 3 L HA 0.342 4.682 4.340 0.000 0.000 0.284 3 L C -0.080 176.803 176.870 0.022 0.000 1.078 3 L CA -0.282 54.576 54.840 0.030 0.000 0.815 3 L CB 0.619 42.700 42.059 0.036 0.000 1.162 3 L HN 0.482 nan 8.230 nan 0.000 0.435 4 M N 2.822 122.437 119.600 0.024 0.000 2.101 4 M HA 0.273 4.753 4.480 0.000 0.000 0.340 4 M C -0.336 175.990 176.300 0.043 0.000 1.057 4 M CA -0.298 55.008 55.300 0.009 0.000 0.984 4 M CB 1.008 33.590 32.600 -0.031 0.000 1.560 4 M HN 0.396 nan 8.290 nan 0.000 0.435 5 T N 3.484 118.069 114.554 0.050 0.000 2.781 5 T HA 0.339 4.689 4.350 0.000 0.000 0.305 5 T C 0.022 174.774 174.700 0.087 0.000 1.001 5 T CA -0.383 61.758 62.100 0.068 0.000 0.950 5 T CB 0.771 69.677 68.868 0.064 0.000 0.955 5 T HN 0.561 nan 8.240 nan 0.000 0.471 6 Q N 3.000 122.860 119.800 0.100 0.000 2.293 6 Q HA 0.581 4.921 4.340 0.000 0.000 0.261 6 Q C -0.804 175.271 176.000 0.125 0.000 0.960 6 Q CA -0.630 55.255 55.803 0.136 0.000 0.882 6 Q CB 0.780 29.610 28.738 0.154 0.000 1.275 6 Q HN 0.734 nan 8.270 nan 0.000 0.445 7 S N 3.540 119.321 115.700 0.135 0.000 2.546 7 S HA 0.744 5.214 4.470 0.000 0.000 0.274 7 S C -2.858 171.797 174.600 0.091 0.000 1.121 7 S CA -1.422 56.836 58.200 0.096 0.000 0.887 7 S CB 1.871 65.117 63.200 0.076 0.000 1.094 7 S HN 0.533 nan 8.310 nan 0.000 0.474 8 P HA 0.331 nan 4.420 nan 0.000 0.282 8 P C 0.852 178.184 177.300 0.053 0.000 1.259 8 P CA -0.691 62.439 63.100 0.050 0.000 0.826 8 P CB 1.072 32.793 31.700 0.034 0.000 1.064 9 S N -0.281 115.446 115.700 0.045 0.000 2.423 9 S HA 0.003 4.473 4.470 0.000 0.000 0.231 9 S C 0.876 175.495 174.600 0.033 0.000 1.014 9 S CA 0.609 58.832 58.200 0.039 0.000 0.965 9 S CB -0.416 62.803 63.200 0.033 0.000 0.785 9 S HN 0.559 nan 8.310 nan 0.000 0.495 10 S N -0.378 115.344 115.700 0.036 0.000 2.546 10 S HA 0.704 5.174 4.470 0.000 0.000 0.272 10 S C -1.460 173.172 174.600 0.054 0.000 1.140 10 S CA -0.859 57.368 58.200 0.045 0.000 0.920 10 S CB 1.538 64.757 63.200 0.032 0.000 1.083 10 S HN 0.460 nan 8.310 nan 0.000 0.476 11 L N 3.317 124.586 121.223 0.076 0.000 2.431 11 L HA 0.702 5.042 4.340 0.000 0.000 0.266 11 L C -0.874 176.077 176.870 0.135 0.000 0.978 11 L CA -0.196 54.691 54.840 0.078 0.000 0.822 11 L CB 2.281 44.363 42.059 0.038 0.000 1.310 11 L HN 0.679 nan 8.230 nan 0.000 0.409 12 S N 3.036 118.822 115.700 0.142 0.000 2.451 12 S HA 0.930 5.400 4.470 0.000 0.000 0.301 12 S C -0.411 174.304 174.600 0.192 0.000 1.116 12 S CA -0.279 58.044 58.200 0.205 0.000 1.093 12 S CB 1.675 65.001 63.200 0.209 0.000 1.017 12 S HN 0.786 nan 8.310 nan 0.000 0.482 13 A N 2.273 125.260 122.820 0.278 0.000 2.568 13 A HA 0.922 5.242 4.320 0.000 0.000 0.291 13 A C -0.881 176.875 177.584 0.288 0.000 1.159 13 A CA -0.853 51.329 52.037 0.242 0.000 0.679 13 A CB 1.103 20.210 19.000 0.179 0.000 1.285 13 A HN 0.899 nan 8.150 nan 0.000 0.428 14 S N -0.550 115.282 115.700 0.220 0.000 2.570 14 S HA 0.694 5.164 4.470 0.000 0.000 0.286 14 S C -0.537 174.183 174.600 0.200 0.000 1.099 14 S CA -0.755 57.542 58.200 0.162 0.000 0.913 14 S CB 0.850 64.079 63.200 0.047 0.000 1.085 14 S HN 0.825 nan 8.310 nan 0.000 0.480 15 L N 2.146 123.468 121.223 0.166 0.000 2.678 15 L HA 0.245 4.585 4.340 0.000 0.000 0.285 15 L C 1.600 178.511 176.870 0.068 0.000 1.233 15 L CA 1.358 56.285 54.840 0.146 0.000 0.920 15 L CB -0.729 41.378 42.059 0.079 0.000 1.176 15 L HN 1.312 nan 8.230 nan 0.000 0.495 16 G N 2.011 110.835 108.800 0.040 0.000 2.195 16 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 16 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 16 G C 0.244 175.131 174.900 -0.022 0.000 0.984 16 G CA 0.203 45.300 45.100 -0.004 0.000 0.633 16 G HN 0.654 nan 8.290 nan 0.000 0.525 17 E N 0.354 120.549 120.200 -0.007 0.000 2.390 17 E HA 0.506 4.856 4.350 0.000 0.000 0.261 17 E C 0.476 177.029 176.600 -0.079 0.000 1.076 17 E CA -0.710 55.675 56.400 -0.025 0.000 0.905 17 E CB 0.417 30.124 29.700 0.012 0.000 0.984 17 E HN 0.345 nan 8.360 nan 0.000 0.427 18 R N 2.694 123.144 120.500 -0.084 0.000 2.346 18 R HA 0.392 4.732 4.340 0.000 0.000 0.311 18 R C -0.957 175.267 176.300 -0.127 0.000 0.983 18 R CA -0.604 55.423 56.100 -0.122 0.000 0.880 18 R CB 1.047 31.286 30.300 -0.103 0.000 1.100 18 R HN 0.396 nan 8.270 nan 0.000 0.453 19 V N -0.527 119.280 119.914 -0.178 0.000 3.130 19 V HA 0.739 4.859 4.120 0.000 0.000 0.310 19 V C -0.854 175.114 176.094 -0.210 0.000 1.158 19 V CA -0.778 61.417 62.300 -0.175 0.000 1.029 19 V CB 2.385 34.092 31.823 -0.193 0.000 1.057 19 V HN 0.697 nan 8.190 nan 0.000 0.436 20 S N 2.282 117.874 115.700 -0.179 0.000 2.575 20 S HA 0.770 5.240 4.470 0.000 0.000 0.278 20 S C -0.824 173.673 174.600 -0.172 0.000 1.139 20 S CA -0.587 57.495 58.200 -0.196 0.000 0.954 20 S CB 1.387 64.505 63.200 -0.137 0.000 1.054 20 S HN 0.766 nan 8.310 nan 0.000 0.483 21 L N 2.140 123.213 121.223 -0.250 0.000 2.331 21 L HA 0.709 5.049 4.340 0.000 0.000 0.275 21 L C -0.061 176.813 176.870 0.006 0.000 1.022 21 L CA -0.559 54.197 54.840 -0.139 0.000 0.812 21 L CB 1.874 43.800 42.059 -0.221 0.000 1.257 21 L HN 0.501 nan 8.230 nan 0.000 0.435 22 T N 0.359 115.028 114.554 0.191 0.000 2.876 22 T HA 0.361 4.711 4.350 0.000 0.000 0.289 22 T C -1.259 173.660 174.700 0.365 0.000 1.014 22 T CA -0.374 61.898 62.100 0.287 0.000 0.986 22 T CB 1.759 70.720 68.868 0.155 0.000 1.021 22 T HN 0.589 nan 8.240 nan 0.000 0.458 23 c N 3.611 122.444 118.600 0.387 0.000 2.381 23 c HA 0.667 5.237 4.570 0.000 0.000 0.328 23 c C -0.095 174.115 174.090 0.200 0.000 1.190 23 c CA -0.783 55.670 56.329 0.207 0.000 1.369 23 c CB -0.060 42.432 42.510 -0.031 0.000 2.029 23 c HN 0.986 nan 8.230 nan 0.000 0.448 24 R N 4.316 124.901 120.500 0.142 0.000 2.255 24 R HA 0.690 5.030 4.340 0.000 0.000 0.326 24 R C -0.204 176.154 176.300 0.097 0.000 0.986 24 R CA -0.120 56.065 56.100 0.143 0.000 0.847 24 R CB 1.043 31.407 30.300 0.106 0.000 1.111 24 R HN 0.843 nan 8.270 nan 0.000 0.452 25 A N 2.785 125.677 122.820 0.120 0.000 2.331 25 A HA 0.210 4.530 4.320 0.000 0.000 0.283 25 A C 0.939 178.558 177.584 0.058 0.000 1.142 25 A CA -0.347 51.725 52.037 0.059 0.000 0.812 25 A CB 0.917 19.948 19.000 0.051 0.000 1.074 25 A HN 0.975 nan 8.150 nan 0.000 0.497 26 S N 1.511 117.231 115.700 0.034 0.000 2.561 26 S HA 0.056 4.526 4.470 0.000 0.000 0.225 26 S C 0.597 175.212 174.600 0.026 0.000 0.977 26 S CA 0.614 58.833 58.200 0.031 0.000 0.926 26 S CB -0.170 63.044 63.200 0.025 0.000 0.769 26 S HN 0.768 nan 8.310 nan 0.000 0.533 27 Q N -0.017 119.797 119.800 0.023 0.000 2.553 27 Q HA 0.428 4.768 4.340 0.000 0.000 0.293 27 Q C -1.597 174.419 176.000 0.026 0.000 1.038 27 Q CA -0.913 54.900 55.803 0.017 0.000 0.777 27 Q CB 1.380 30.117 28.738 -0.001 0.000 1.487 27 Q HN 0.198 nan 8.270 nan 0.000 0.426 28 E N 1.576 121.788 120.200 0.020 0.000 2.366 28 E HA 0.052 4.402 4.350 0.000 0.000 0.266 28 E C -0.000 176.608 176.600 0.013 0.000 1.015 28 E CA 0.382 56.803 56.400 0.034 0.000 0.906 28 E CB 0.257 29.969 29.700 0.021 0.000 0.979 28 E HN 0.556 nan 8.360 nan 0.000 0.443 29 I N 0.192 120.790 120.570 0.046 0.000 4.147 29 I HA 0.293 4.463 4.170 0.000 0.000 0.329 29 I C -0.162 176.009 176.117 0.089 0.000 1.424 29 I CA -0.584 60.712 61.300 -0.006 0.000 1.127 29 I CB 0.132 38.082 38.000 -0.082 0.000 1.128 29 I HN 0.302 nan 8.210 nan 0.000 0.417 30 S N 2.239 118.019 115.700 0.134 0.000 3.477 30 S HA -0.189 4.281 4.470 0.000 0.000 0.371 30 S C 1.397 176.123 174.600 0.211 0.000 0.965 30 S CA 0.897 59.203 58.200 0.177 0.000 1.239 30 S CB -1.982 61.318 63.200 0.168 0.000 0.918 30 S HN 1.431 nan 8.310 nan 0.000 0.498 31 G N -0.435 108.494 108.800 0.214 0.000 2.168 31 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 31 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 31 G C -0.077 174.756 174.900 -0.112 0.000 0.997 31 G CA 0.524 45.712 45.100 0.146 0.000 0.708 31 G HN 0.767 nan 8.290 nan 0.000 0.520 32 Y N -0.625 119.523 120.300 -0.253 0.000 2.960 32 Y HA 0.551 5.101 4.550 0.000 0.000 0.393 32 Y C 0.959 176.509 175.900 -0.583 0.000 1.118 32 Y CA -0.325 57.416 58.100 -0.599 0.000 1.850 32 Y CB 0.287 38.289 38.460 -0.763 0.000 1.827 32 Y HN 0.352 nan 8.280 nan 0.000 0.463 33 L N 0.531 121.606 121.223 -0.247 0.000 2.341 33 L HA 0.641 4.981 4.340 0.000 0.000 0.278 33 L C -0.384 176.455 176.870 -0.052 0.000 1.005 33 L CA -0.324 54.345 54.840 -0.285 0.000 0.818 33 L CB 1.513 43.146 42.059 -0.711 0.000 1.259 33 L HN 0.064 nan 8.230 nan 0.000 0.418 34 S N 3.468 119.106 115.700 -0.104 0.000 2.536 34 S HA 0.653 5.123 4.470 0.000 0.000 0.298 34 S C -1.658 172.794 174.600 -0.246 0.000 1.083 34 S CA -0.484 57.677 58.200 -0.066 0.000 0.995 34 S CB 0.836 63.961 63.200 -0.125 0.000 1.058 34 S HN 0.558 nan 8.310 nan 0.000 0.488 35 W N 3.672 125.012 121.300 0.067 0.000 2.520 35 W HA 0.683 5.343 4.660 0.000 0.000 0.323 35 W C -0.684 175.907 176.519 0.119 0.000 1.062 35 W CA -0.656 56.759 57.345 0.116 0.000 1.215 35 W CB 1.168 30.705 29.460 0.129 0.000 1.340 35 W HN 0.414 nan 8.180 nan 0.000 0.516 36 L N 2.080 123.551 121.223 0.413 0.000 2.354 36 L HA 0.537 4.877 4.340 0.000 0.000 0.264 36 L C -0.286 176.732 176.870 0.246 0.000 1.008 36 L CA -1.255 53.747 54.840 0.270 0.000 0.819 36 L CB 2.014 44.211 42.059 0.230 0.000 1.339 36 L HN 0.347 nan 8.230 nan 0.000 0.420 37 Q N 1.920 121.753 119.800 0.056 0.000 2.337 37 Q HA 0.367 4.707 4.340 0.000 0.000 0.266 37 Q C -1.400 174.534 176.000 -0.110 0.000 1.023 37 Q CA -0.546 55.133 55.803 -0.207 0.000 0.829 37 Q CB 2.417 30.994 28.738 -0.267 0.000 1.306 37 Q HN 0.642 nan 8.270 nan 0.000 0.449 38 E N 3.822 123.940 120.200 -0.138 0.000 2.267 38 E HA 0.257 4.607 4.350 0.000 0.000 0.248 38 E C -1.146 175.423 176.600 -0.051 0.000 0.899 38 E CA -0.442 55.942 56.400 -0.028 0.000 0.764 38 E CB 0.923 30.680 29.700 0.095 0.000 1.227 38 E HN 0.439 nan 8.360 nan 0.000 0.421 39 K N 4.436 124.813 120.400 -0.038 0.000 2.258 39 K HA 0.128 4.448 4.320 0.000 0.000 0.264 39 K C -1.592 175.018 176.600 0.016 0.000 1.007 39 K CA -1.401 54.880 56.287 -0.009 0.000 0.941 39 K CB 0.455 32.957 32.500 0.003 0.000 0.966 39 K HN 0.329 nan 8.250 nan 0.000 0.480 40 P HA -0.261 nan 4.420 nan 0.000 0.217 40 P C 0.377 177.698 177.300 0.034 0.000 1.158 40 P CA 1.820 64.945 63.100 0.043 0.000 0.887 40 P CB -0.146 31.583 31.700 0.049 0.000 0.792 41 D N -1.660 118.756 120.400 0.027 0.000 2.403 41 D HA 0.018 4.658 4.640 0.000 0.000 0.227 41 D C 1.460 177.769 176.300 0.016 0.000 0.995 41 D CA 1.117 55.130 54.000 0.021 0.000 0.928 41 D CB -1.094 39.717 40.800 0.017 0.000 0.887 41 D HN 0.367 nan 8.370 nan 0.000 0.529 42 G N -0.453 108.357 108.800 0.017 0.000 2.195 42 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 42 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 42 G C 0.543 175.444 174.900 0.002 0.000 0.984 42 G CA 0.408 45.514 45.100 0.010 0.000 0.633 42 G HN 0.817 nan 8.290 nan 0.000 0.525 43 T N -0.498 114.058 114.554 0.002 0.000 2.898 43 T HA 0.628 4.978 4.350 0.000 0.000 0.301 43 T C 0.274 174.971 174.700 -0.005 0.000 1.049 43 T CA -0.126 61.973 62.100 -0.002 0.000 1.095 43 T CB 1.917 70.784 68.868 -0.001 0.000 0.976 43 T HN 0.586 nan 8.240 nan 0.000 0.539 44 I N 2.453 123.019 120.570 -0.006 0.000 2.447 44 I HA 0.393 4.563 4.170 0.000 0.000 0.287 44 I C -0.072 176.043 176.117 -0.004 0.000 1.023 44 I CA -1.052 60.246 61.300 -0.003 0.000 1.083 44 I CB 1.804 39.803 38.000 -0.002 0.000 1.245 44 I HN 0.782 nan 8.210 nan 0.000 0.434 45 K N 6.153 126.547 120.400 -0.010 0.000 2.259 45 K HA 0.581 4.901 4.320 0.000 0.000 0.252 45 K C -0.573 176.027 176.600 -0.001 0.000 0.936 45 K CA -0.991 55.288 56.287 -0.014 0.000 0.810 45 K CB 2.469 34.951 32.500 -0.030 0.000 1.143 45 K HN 0.446 nan 8.250 nan 0.000 0.427 46 R N 3.924 124.426 120.500 0.004 0.000 2.389 46 R HA 0.154 4.494 4.340 0.000 0.000 0.295 46 R C -0.191 176.128 176.300 0.031 0.000 1.075 46 R CA -0.153 55.964 56.100 0.029 0.000 1.005 46 R CB 0.432 30.737 30.300 0.009 0.000 0.987 46 R HN 0.932 nan 8.270 nan 0.000 0.452 47 L N 3.644 124.904 121.223 0.062 0.000 2.416 47 L HA 0.242 4.582 4.340 0.000 0.000 0.188 47 L C 0.273 177.184 176.870 0.068 0.000 1.145 47 L CA 0.108 54.943 54.840 -0.009 0.000 0.826 47 L CB 0.024 42.035 42.059 -0.081 0.000 1.064 47 L HN 0.518 nan 8.230 nan 0.000 0.490 48 I N -0.587 120.082 120.570 0.166 0.000 2.493 48 I HA 0.258 4.428 4.170 0.000 0.000 0.298 48 I C -0.677 175.561 176.117 0.202 0.000 0.998 48 I CA -0.518 60.867 61.300 0.141 0.000 1.137 48 I CB 1.616 39.739 38.000 0.204 0.000 1.310 48 I HN 0.041 nan 8.210 nan 0.000 0.445 49 Y N 3.472 123.829 120.300 0.095 0.000 2.605 49 Y HA 0.764 5.314 4.550 0.000 0.000 0.343 49 Y C 0.499 176.446 175.900 0.079 0.000 1.036 49 Y CA -1.520 56.624 58.100 0.073 0.000 1.065 49 Y CB 1.303 39.769 38.460 0.009 0.000 1.288 49 Y HN 0.782 nan 8.280 nan 0.000 0.481 50 A N 0.859 123.857 122.820 0.297 0.000 2.822 50 A HA 0.033 4.353 4.320 0.000 0.000 0.287 50 A C 1.511 179.103 177.584 0.013 0.000 1.479 50 A CA 2.221 54.296 52.037 0.063 0.000 0.779 50 A CB -2.280 16.764 19.000 0.074 0.000 1.022 50 A HN 2.829 nan 8.150 nan 0.000 0.532 51 A N -3.248 119.625 122.820 0.088 0.000 2.079 51 A HA -0.173 4.147 4.320 0.000 0.000 0.230 51 A C 2.195 179.897 177.584 0.197 0.000 0.537 51 A CA 2.710 54.870 52.037 0.205 0.000 1.134 51 A CB -2.178 16.984 19.000 0.269 0.000 1.423 51 A HN 2.544 nan 8.150 nan 0.000 0.706 52 S N -2.771 112.963 115.700 0.056 0.000 2.733 52 S HA 0.379 4.849 4.470 0.000 0.000 0.270 52 S C 0.311 174.855 174.600 -0.092 0.000 1.062 52 S CA 1.042 59.251 58.200 0.015 0.000 1.256 52 S CB 0.042 63.250 63.200 0.013 0.000 1.187 52 S HN 1.016 nan 8.310 nan 0.000 0.666 53 T N 4.047 118.460 114.554 -0.235 0.000 2.779 53 T HA 0.438 4.788 4.350 0.000 0.000 0.296 53 T C -0.305 174.118 174.700 -0.462 0.000 0.938 53 T CA -0.148 61.708 62.100 -0.407 0.000 1.119 53 T CB 0.632 69.092 68.868 -0.679 0.000 0.891 53 T HN 0.328 nan 8.240 nan 0.000 0.526 54 L N 3.979 125.064 121.223 -0.229 0.000 2.426 54 L HA 0.314 4.654 4.340 0.000 0.000 0.271 54 L C 0.386 177.212 176.870 -0.073 0.000 1.169 54 L CA -0.089 54.685 54.840 -0.110 0.000 0.836 54 L CB 0.568 42.612 42.059 -0.024 0.000 1.112 54 L HN 0.497 nan 8.230 nan 0.000 0.465 55 D N 1.548 121.971 120.400 0.038 0.000 2.383 55 D HA 0.141 4.781 4.640 0.000 0.000 0.248 55 D C -0.502 175.859 176.300 0.102 0.000 1.170 55 D CA -0.032 54.077 54.000 0.182 0.000 0.977 55 D CB 1.345 42.258 40.800 0.187 0.000 1.120 55 D HN 0.589 nan 8.370 nan 0.000 0.481 56 S N -0.381 115.384 115.700 0.108 0.000 2.562 56 S HA 0.407 4.877 4.470 0.000 0.000 0.281 56 S C 1.230 175.853 174.600 0.039 0.000 1.333 56 S CA 0.650 58.888 58.200 0.064 0.000 1.052 56 S CB 0.196 63.430 63.200 0.056 0.000 0.884 56 S HN 0.696 nan 8.310 nan 0.000 0.506 57 G N 2.580 111.399 108.800 0.033 0.000 2.212 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.266 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.266 57 G C 0.123 175.036 174.900 0.021 0.000 0.978 57 G CA 0.298 45.413 45.100 0.025 0.000 0.632 57 G HN 1.020 nan 8.290 nan 0.000 0.537 58 V N 2.312 122.234 119.914 0.014 0.000 2.488 58 V HA 0.423 4.543 4.120 0.000 0.000 0.277 58 V C -1.056 175.083 176.094 0.075 0.000 1.046 58 V CA -1.416 60.880 62.300 -0.005 0.000 0.986 58 V CB 1.073 32.850 31.823 -0.076 0.000 0.989 58 V HN 0.145 nan 8.190 nan 0.000 0.475 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.383 177.804 177.300 0.202 0.000 1.211 59 P CA -0.170 63.042 63.100 0.186 0.000 0.781 59 P CB 0.594 32.441 31.700 0.244 0.000 0.877 60 K N 0.952 121.416 120.400 0.106 0.000 2.362 60 K HA -0.056 4.264 4.320 0.000 0.000 0.200 60 K C 1.810 178.426 176.600 0.027 0.000 1.046 60 K CA 0.961 57.286 56.287 0.063 0.000 0.952 60 K CB -0.145 32.370 32.500 0.024 0.000 0.753 60 K HN 0.313 nan 8.250 nan 0.000 0.466 61 R N -0.261 120.233 120.500 -0.011 0.000 2.127 61 R HA -0.081 4.259 4.340 0.000 0.000 0.238 61 R C 0.110 176.252 176.300 -0.263 0.000 1.134 61 R CA 0.730 56.719 56.100 -0.185 0.000 0.975 61 R CB -0.338 29.761 30.300 -0.334 0.000 0.865 61 R HN 0.073 nan 8.270 nan 0.000 0.447 62 F N 0.930 120.836 119.950 -0.074 0.000 2.396 62 F HA 0.168 4.695 4.527 0.000 0.000 0.343 62 F C 0.773 176.515 175.800 -0.097 0.000 1.104 62 F CA -0.173 57.766 58.000 -0.100 0.000 1.161 62 F CB 1.361 40.322 39.000 -0.066 0.000 1.146 62 F HN -0.056 nan 8.300 nan 0.000 0.522 63 S N 1.170 116.893 115.700 0.039 0.000 2.588 63 S HA 0.882 5.352 4.470 0.000 0.000 0.269 63 S C -0.877 173.691 174.600 -0.055 0.000 1.157 63 S CA -0.749 57.447 58.200 -0.008 0.000 0.824 63 S CB 1.573 64.752 63.200 -0.036 0.000 1.126 63 S HN 0.978 nan 8.310 nan 0.000 0.464 64 G N 0.289 109.079 108.800 -0.016 0.000 2.563 64 G HA2 0.740 4.700 3.960 0.000 0.000 0.302 64 G HA3 0.740 4.700 3.960 0.000 0.000 0.302 64 G C -0.886 174.044 174.900 0.051 0.000 1.301 64 G CA -0.509 44.608 45.100 0.027 0.000 0.965 64 G HN 1.628 nan 8.290 nan 0.000 0.480 65 S N 0.065 115.814 115.700 0.081 0.000 2.546 65 S HA 0.732 5.202 4.470 0.000 0.000 0.274 65 S C -0.780 173.838 174.600 0.029 0.000 1.121 65 S CA -1.004 57.219 58.200 0.039 0.000 0.887 65 S CB 2.516 65.711 63.200 -0.008 0.000 1.094 65 S HN 0.832 nan 8.310 nan 0.000 0.474 66 R N 0.583 121.041 120.500 -0.069 0.000 2.460 66 R HA 0.685 5.025 4.340 0.000 0.000 0.303 66 R C -1.200 174.956 176.300 -0.240 0.000 0.968 66 R CA -0.259 55.667 56.100 -0.290 0.000 0.889 66 R CB 1.540 31.673 30.300 -0.278 0.000 1.123 66 R HN 0.789 nan 8.270 nan 0.000 0.455 67 S N 3.246 118.767 115.700 -0.300 0.000 2.511 67 S HA 0.470 4.940 4.470 0.000 0.000 0.233 67 S C -0.029 174.472 174.600 -0.165 0.000 1.104 67 S CA 0.368 58.465 58.200 -0.172 0.000 1.129 67 S CB 0.503 63.643 63.200 -0.099 0.000 1.159 67 S HN 1.178 nan 8.310 nan 0.000 0.451 68 G N 3.703 112.417 108.800 -0.143 0.000 2.527 68 G HA2 -0.243 3.717 3.960 0.000 0.000 0.268 68 G HA3 -0.243 3.717 3.960 0.000 0.000 0.268 68 G C 0.724 175.551 174.900 -0.121 0.000 1.175 68 G CA 0.188 45.232 45.100 -0.094 0.000 0.962 68 G HN 1.253 nan 8.290 nan 0.000 0.560 69 S N 1.490 117.169 115.700 -0.034 0.000 2.671 69 S HA 0.275 4.745 4.470 0.000 0.000 0.220 69 S C -0.002 174.662 174.600 0.106 0.000 0.951 69 S CA 0.500 58.735 58.200 0.059 0.000 0.932 69 S CB -0.031 63.227 63.200 0.096 0.000 0.777 69 S HN 0.476 nan 8.310 nan 0.000 0.508 70 D N 1.009 121.389 120.400 -0.033 0.000 2.232 70 D HA 0.416 5.056 4.640 0.000 0.000 0.242 70 D C -0.730 175.528 176.300 -0.070 0.000 1.093 70 D CA 0.005 54.032 54.000 0.045 0.000 0.845 70 D CB 0.641 41.457 40.800 0.026 0.000 1.124 70 D HN 0.149 nan 8.370 nan 0.000 0.467 71 Y N 0.089 120.466 120.300 0.128 0.000 2.524 71 Y HA 0.540 5.090 4.550 -0.000 0.000 0.344 71 Y C 0.370 176.460 175.900 0.316 0.000 1.012 71 Y CA -0.894 57.327 58.100 0.202 0.000 1.068 71 Y CB 1.985 40.571 38.460 0.210 0.000 1.249 71 Y HN 0.224 nan 8.280 nan 0.000 0.468 72 S N 1.665 117.621 115.700 0.426 0.000 2.536 72 S HA 0.628 5.098 4.470 0.000 0.000 0.271 72 S C -1.893 172.624 174.600 -0.139 0.000 1.134 72 S CA -0.821 57.495 58.200 0.194 0.000 0.897 72 S CB 1.742 64.973 63.200 0.052 0.000 1.094 72 S HN 0.578 nan 8.310 nan 0.000 0.473 73 L N 2.314 123.109 121.223 -0.713 0.000 2.289 73 L HA 0.773 5.113 4.340 0.000 0.000 0.285 73 L C -0.594 175.966 176.870 -0.516 0.000 1.049 73 L CA 0.552 54.838 54.840 -0.923 0.000 0.804 73 L CB 1.352 42.410 42.059 -1.669 0.000 1.195 73 L HN 0.939 nan 8.230 nan 0.000 0.428 74 T N 6.238 120.581 114.554 -0.351 0.000 2.861 74 T HA 0.628 4.978 4.350 0.000 0.000 0.287 74 T C -0.434 174.072 174.700 -0.323 0.000 1.003 74 T CA -0.235 61.692 62.100 -0.289 0.000 0.977 74 T CB 1.231 69.981 68.868 -0.196 0.000 0.996 74 T HN 0.432 nan 8.240 nan 0.000 0.448 75 I N 2.216 122.557 120.570 -0.381 0.000 2.411 75 I HA 0.242 4.412 4.170 0.000 0.000 0.284 75 I C 1.162 177.074 176.117 -0.343 0.000 1.012 75 I CA -0.637 60.363 61.300 -0.500 0.000 1.119 75 I CB 1.852 39.450 38.000 -0.669 0.000 1.261 75 I HN 0.603 nan 8.210 nan 0.000 0.448 76 S N 3.464 118.994 115.700 -0.283 0.000 2.359 76 S HA -0.129 4.342 4.470 0.000 0.000 0.223 76 S C 0.779 175.279 174.600 -0.167 0.000 1.039 76 S CA 1.621 59.708 58.200 -0.187 0.000 1.042 76 S CB -0.117 62.995 63.200 -0.146 0.000 0.915 76 S HN 0.827 nan 8.310 nan 0.000 0.439 77 S N 0.420 116.010 115.700 -0.184 0.000 2.737 77 S HA 0.547 5.017 4.470 0.000 0.000 0.269 77 S C -0.598 173.910 174.600 -0.153 0.000 1.150 77 S CA -0.855 57.265 58.200 -0.134 0.000 1.077 77 S CB 0.452 63.601 63.200 -0.084 0.000 1.075 77 S HN 0.243 nan 8.310 nan 0.000 0.476 78 L N 2.708 123.836 121.223 -0.158 0.000 2.529 78 L HA 0.248 4.588 4.340 0.000 0.000 0.287 78 L C 0.802 177.658 176.870 -0.024 0.000 1.241 78 L CA 0.691 55.427 54.840 -0.172 0.000 0.857 78 L CB 0.223 42.155 42.059 -0.212 0.000 1.113 78 L HN 0.728 nan 8.230 nan 0.000 0.504 79 E N -0.308 119.900 120.200 0.012 0.000 2.410 79 E HA 0.205 4.555 4.350 0.000 0.000 0.269 79 E C 0.467 177.227 176.600 0.266 0.000 0.937 79 E CA -0.165 56.309 56.400 0.124 0.000 0.793 79 E CB 1.769 31.512 29.700 0.071 0.000 1.314 79 E HN 0.655 nan 8.360 nan 0.000 0.447 80 S N 1.059 116.899 115.700 0.234 0.000 2.369 80 S HA -0.258 4.212 4.470 0.000 0.000 0.225 80 S C 1.466 176.249 174.600 0.304 0.000 1.043 80 S CA 1.868 60.221 58.200 0.255 0.000 1.074 80 S CB -0.410 62.856 63.200 0.110 0.000 0.962 80 S HN 0.715 nan 8.310 nan 0.000 0.433 81 E N 1.540 121.861 120.200 0.203 0.000 2.526 81 E HA -0.059 4.291 4.350 0.000 0.000 0.198 81 E C 0.208 176.937 176.600 0.214 0.000 1.091 81 E CA 0.680 57.189 56.400 0.182 0.000 0.880 81 E CB -0.443 29.332 29.700 0.124 0.000 0.873 81 E HN 0.504 nan 8.360 nan 0.000 0.527 82 D N 0.274 120.813 120.400 0.232 0.000 2.305 82 D HA 0.028 4.668 4.640 0.000 0.000 0.206 82 D C -0.245 176.139 176.300 0.141 0.000 0.974 82 D CA 0.236 54.351 54.000 0.191 0.000 0.871 82 D CB -0.217 40.566 40.800 -0.029 0.000 0.947 82 D HN 0.161 nan 8.370 nan 0.000 0.516 83 F N 1.086 121.140 119.950 0.175 0.000 2.494 83 F HA 0.409 4.936 4.527 0.000 0.000 0.351 83 F C 0.891 176.774 175.800 0.138 0.000 1.205 83 F CA -0.304 57.794 58.000 0.163 0.000 1.125 83 F CB 0.131 39.191 39.000 0.099 0.000 1.268 83 F HN -0.158 nan 8.300 nan 0.000 0.593 84 A N 1.960 124.933 122.820 0.255 0.000 3.136 84 A HA 0.665 4.985 4.320 0.000 0.000 0.299 84 A C -1.553 176.038 177.584 0.012 0.000 1.197 84 A CA -0.859 51.222 52.037 0.075 0.000 0.640 84 A CB 0.597 19.547 19.000 -0.084 0.000 1.440 84 A HN 0.317 nan 8.150 nan 0.000 0.614 85 D N -0.512 119.792 120.400 -0.161 0.000 2.192 85 D HA 0.643 5.283 4.640 0.000 0.000 0.246 85 D C -1.676 174.391 176.300 -0.388 0.000 1.042 85 D CA 0.509 54.414 54.000 -0.160 0.000 0.847 85 D CB 1.107 41.863 40.800 -0.074 0.000 1.186 85 D HN 0.327 nan 8.370 nan 0.000 0.461 86 Y N 1.104 121.321 120.300 -0.139 0.000 2.425 86 Y HA 0.518 5.068 4.550 -0.000 0.000 0.344 86 Y C -0.850 174.978 175.900 -0.120 0.000 0.969 86 Y CA -0.858 57.247 58.100 0.009 0.000 1.052 86 Y CB 1.277 39.807 38.460 0.117 0.000 1.215 86 Y HN 0.319 nan 8.280 nan 0.000 0.451 87 Y N 1.313 121.845 120.300 0.387 0.000 2.477 87 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 87 Y C -0.230 175.784 175.900 0.191 0.000 0.981 87 Y CA -1.352 56.920 58.100 0.287 0.000 1.033 87 Y CB 1.640 40.239 38.460 0.231 0.000 1.245 87 Y HN 0.725 nan 8.280 nan 0.000 0.455 88 c N 3.682 122.309 118.600 0.044 0.000 2.454 88 c HA 0.970 5.540 4.570 0.000 0.000 0.336 88 c C -0.937 172.991 174.090 -0.270 0.000 1.189 88 c CA -0.921 55.089 56.329 -0.533 0.000 1.877 88 c CB 0.909 42.637 42.510 -1.303 0.000 2.348 88 c HN 0.757 nan 8.230 nan 0.000 0.508 89 L N 0.530 121.503 121.223 -0.417 0.000 2.506 89 L HA 0.708 5.048 4.340 0.000 0.000 0.257 89 L C -0.941 175.676 176.870 -0.422 0.000 0.964 89 L CA -0.845 53.694 54.840 -0.502 0.000 0.836 89 L CB 0.933 42.367 42.059 -1.041 0.000 1.384 89 L HN 1.007 nan 8.230 nan 0.000 0.410 90 Q N 1.788 121.370 119.800 -0.364 0.000 2.235 90 Q HA 0.596 4.936 4.340 0.000 0.000 0.250 90 Q C -0.798 175.038 176.000 -0.274 0.000 0.909 90 Q CA 0.004 55.639 55.803 -0.281 0.000 0.910 90 Q CB 1.189 29.786 28.738 -0.235 0.000 1.223 90 Q HN 0.692 nan 8.270 nan 0.000 0.432 91 Y N 0.253 120.303 120.300 -0.418 0.000 2.685 91 Y HA 0.429 4.979 4.550 -0.000 0.000 0.257 91 Y C -0.006 175.790 175.900 -0.174 0.000 1.053 91 Y CA -0.966 56.790 58.100 -0.574 0.000 1.106 91 Y CB -0.273 37.575 38.460 -1.021 0.000 1.193 91 Y HN 0.487 nan 8.280 nan 0.000 0.602 92 V N 0.597 120.292 119.914 -0.365 0.000 2.535 92 V HA 0.130 4.250 4.120 0.000 0.000 0.246 92 V C 0.670 176.539 176.094 -0.374 0.000 1.045 92 V CA 1.637 63.582 62.300 -0.591 0.000 1.058 92 V CB 0.080 31.530 31.823 -0.623 0.000 0.689 92 V HN 0.653 nan 8.190 nan 0.000 0.461 93 S N -2.035 113.549 115.700 -0.194 0.000 2.638 93 S HA 0.651 5.121 4.470 0.000 0.000 0.274 93 S C -1.470 173.085 174.600 -0.074 0.000 1.157 93 S CA -0.720 57.319 58.200 -0.269 0.000 0.826 93 S CB 1.307 64.381 63.200 -0.211 0.000 1.139 93 S HN 0.139 nan 8.310 nan 0.000 0.474 94 Y N 1.454 121.779 120.300 0.042 0.000 2.310 94 Y HA 0.639 5.189 4.550 -0.000 0.000 0.326 94 Y C -2.010 173.891 175.900 0.002 0.000 1.151 94 Y CA -2.185 55.905 58.100 -0.016 0.000 1.195 94 Y CB -0.093 38.304 38.460 -0.104 0.000 1.210 94 Y HN 0.496 nan 8.280 nan 0.000 0.483 95 P HA 0.113 nan 4.420 nan 0.000 0.286 95 P C -0.924 176.539 177.300 0.271 0.000 1.261 95 P CA -0.692 62.515 63.100 0.178 0.000 0.821 95 P CB 0.796 32.556 31.700 0.100 0.000 1.013 96 W N 1.807 123.174 121.300 0.111 0.000 2.257 96 W HA 0.204 4.864 4.660 0.000 0.000 0.337 96 W C 0.635 177.110 176.519 -0.073 0.000 1.321 96 W CA 0.202 57.538 57.345 -0.015 0.000 1.267 96 W CB -0.606 28.831 29.460 -0.040 0.000 1.187 96 W HN 0.308 nan 8.180 nan 0.000 0.565 97 T N 1.345 115.909 114.554 0.016 0.000 2.848 97 T HA 0.713 5.064 4.350 0.000 0.000 0.285 97 T C -0.735 173.863 174.700 -0.171 0.000 0.995 97 T CA -0.777 61.331 62.100 0.013 0.000 0.970 97 T CB 1.219 70.118 68.868 0.052 0.000 0.976 97 T HN 0.068 nan 8.240 nan 0.000 0.441 98 F N 0.714 120.689 119.950 0.042 0.000 2.509 98 F HA 0.731 5.258 4.527 0.000 0.000 0.334 98 F C 1.325 177.155 175.800 0.050 0.000 1.060 98 F CA -0.705 57.310 58.000 0.025 0.000 0.997 98 F CB 1.305 40.319 39.000 0.023 0.000 1.271 98 F HN 0.932 nan 8.300 nan 0.000 0.488 99 G N -0.396 108.574 108.800 0.284 0.000 2.528 99 G HA2 0.398 4.358 3.960 0.000 0.000 0.289 99 G HA3 0.398 4.358 3.960 0.000 0.000 0.289 99 G C 0.920 175.992 174.900 0.286 0.000 1.192 99 G CA -0.327 44.895 45.100 0.205 0.000 0.921 99 G HN 0.902 nan 8.290 nan 0.000 0.512 100 G N -1.063 107.855 108.800 0.197 0.000 2.479 100 G HA2 0.397 4.357 3.960 0.000 0.000 0.220 100 G HA3 0.397 4.357 3.960 0.000 0.000 0.220 100 G C 1.094 176.111 174.900 0.194 0.000 1.115 100 G CA 1.109 46.319 45.100 0.183 0.000 0.757 100 G HN 2.060 nan 8.290 nan 0.000 0.560 101 G N -2.362 106.508 108.800 0.117 0.000 2.699 101 G HA2 0.212 4.172 3.960 0.000 0.000 0.686 101 G HA3 0.212 4.172 3.960 0.000 0.000 0.686 101 G C -0.573 174.246 174.900 -0.136 0.000 1.301 101 G CA -0.356 44.581 45.100 -0.272 0.000 0.816 101 G HN 0.779 nan 8.290 nan 0.000 0.595 102 T N 0.579 115.033 114.554 -0.168 0.000 2.881 102 T HA 0.598 4.948 4.350 0.000 0.000 0.290 102 T C -0.162 174.548 174.700 0.017 0.000 1.000 102 T CA -0.649 61.449 62.100 -0.003 0.000 0.978 102 T CB 2.010 70.931 68.868 0.088 0.000 0.997 102 T HN 0.692 nan 8.240 nan 0.000 0.443 103 K N 2.889 123.317 120.400 0.046 0.000 2.334 103 K HA 0.515 4.835 4.320 0.000 0.000 0.265 103 K C -1.098 175.590 176.600 0.146 0.000 1.039 103 K CA -0.809 55.531 56.287 0.088 0.000 0.920 103 K CB 0.497 33.037 32.500 0.067 0.000 1.160 103 K HN 0.332 nan 8.250 nan 0.000 0.451 104 L N 5.356 126.704 121.223 0.208 0.000 2.270 104 L HA 0.272 4.612 4.340 0.000 0.000 0.286 104 L C -0.741 176.378 176.870 0.416 0.000 1.059 104 L CA -0.020 54.966 54.840 0.243 0.000 0.839 104 L CB 0.510 42.669 42.059 0.168 0.000 1.221 104 L HN 0.640 nan 8.230 nan 0.000 0.431 105 E N 4.130 124.570 120.200 0.400 0.000 2.239 105 E HA 0.563 4.913 4.350 0.000 0.000 0.261 105 E C -0.737 176.067 176.600 0.340 0.000 1.016 105 E CA -0.714 55.922 56.400 0.394 0.000 0.882 105 E CB 1.276 31.186 29.700 0.350 0.000 1.190 105 E HN 0.456 nan 8.360 nan 0.000 0.415 106 I N 1.282 121.822 120.570 -0.049 0.000 2.416 106 I HA 0.152 4.322 4.170 0.000 0.000 0.288 106 I C 0.484 176.572 176.117 -0.047 0.000 1.051 106 I CA -0.621 60.478 61.300 -0.335 0.000 1.375 106 I CB 0.753 38.365 38.000 -0.646 0.000 1.407 106 I HN 0.495 nan 8.210 nan 0.000 0.516 107 K N 7.886 128.286 120.400 -0.000 0.000 2.298 107 K HA 0.422 4.742 4.320 0.000 0.000 0.280 107 K C -0.289 176.163 176.600 -0.246 0.000 1.032 107 K CA -0.380 55.907 56.287 -0.000 0.000 0.958 107 K CB 0.829 33.381 32.500 0.087 0.000 0.978 107 K HN 0.757 nan 8.250 nan 0.000 0.472 108 R N 1.488 121.662 120.500 -0.544 0.000 2.766 108 R HA 0.574 4.914 4.340 0.000 0.000 0.270 108 R C -1.447 174.612 176.300 -0.402 0.000 1.035 108 R CA -1.053 54.743 56.100 -0.507 0.000 0.911 108 R CB 0.692 30.624 30.300 -0.613 0.000 1.243 108 R HN 0.502 nan 8.270 nan 0.000 0.460 109 A N 1.248 123.945 122.820 -0.205 0.000 2.407 109 A HA 0.240 4.560 4.320 0.000 0.000 0.248 109 A C -0.573 177.036 177.584 0.043 0.000 1.082 109 A CA -0.220 51.789 52.037 -0.048 0.000 0.785 109 A CB -0.045 18.942 19.000 -0.021 0.000 1.020 109 A HN 0.685 nan 8.150 nan 0.000 0.489 110 D N 0.056 120.562 120.400 0.176 0.000 2.390 110 D HA 0.466 5.106 4.640 0.000 0.000 0.236 110 D C 0.197 176.646 176.300 0.249 0.000 1.189 110 D CA 1.628 55.808 54.000 0.301 0.000 0.887 110 D CB 0.726 41.646 40.800 0.201 0.000 1.198 110 D HN 0.845 nan 8.370 nan 0.000 0.444 111 A N 0.077 123.108 122.820 0.350 0.000 2.566 111 A HA 0.690 5.010 4.320 0.000 0.000 0.297 111 A C -1.038 176.762 177.584 0.359 0.000 1.059 111 A CA -0.557 51.652 52.037 0.288 0.000 0.691 111 A CB 1.385 20.530 19.000 0.242 0.000 1.282 111 A HN 0.546 nan 8.150 nan 0.000 0.401 112 A N 2.853 125.824 122.820 0.253 0.000 2.316 112 A HA 0.828 5.148 4.320 0.000 0.000 0.284 112 A C -2.360 175.336 177.584 0.186 0.000 1.115 112 A CA -1.594 50.582 52.037 0.231 0.000 0.812 112 A CB -0.133 18.961 19.000 0.156 0.000 1.064 112 A HN 0.596 nan 8.150 nan 0.000 0.489 113 P HA 0.168 nan 4.420 nan 0.000 0.271 113 P C -0.471 176.899 177.300 0.117 0.000 1.218 113 P CA 0.159 63.343 63.100 0.139 0.000 0.780 113 P CB 0.564 32.206 31.700 -0.096 0.000 0.901 114 T N 1.617 116.258 114.554 0.145 0.000 3.262 114 T HA 0.237 4.587 4.350 0.000 0.000 0.374 114 T C 0.265 175.038 174.700 0.121 0.000 1.504 114 T CA -0.389 61.776 62.100 0.107 0.000 1.158 114 T CB -0.313 68.612 68.868 0.094 0.000 1.157 114 T HN 0.085 nan 8.240 nan 0.000 0.644 115 V N 3.153 123.121 119.914 0.089 0.000 2.521 115 V HA 0.259 4.379 4.120 0.000 0.000 0.286 115 V C 0.524 176.683 176.094 0.108 0.000 1.034 115 V CA -0.027 62.329 62.300 0.094 0.000 1.045 115 V CB 0.750 32.585 31.823 0.021 0.000 0.974 115 V HN 0.769 nan 8.190 nan 0.000 0.480 116 S N 5.400 121.220 115.700 0.200 0.000 2.500 116 S HA 0.676 5.146 4.470 0.000 0.000 0.301 116 S C -0.467 174.229 174.600 0.159 0.000 1.092 116 S CA -0.453 57.844 58.200 0.163 0.000 1.030 116 S CB 1.956 65.375 63.200 0.364 0.000 1.031 116 S HN 0.651 nan 8.310 nan 0.000 0.483 117 I N 2.420 122.924 120.570 -0.109 0.000 2.562 117 I HA 0.661 4.831 4.170 0.000 0.000 0.301 117 I C -1.832 174.073 176.117 -0.353 0.000 1.003 117 I CA -1.084 60.222 61.300 0.010 0.000 1.127 117 I CB 1.033 39.133 38.000 0.167 0.000 1.304 117 I HN 0.561 nan 8.210 nan 0.000 0.446 118 F N 6.217 126.223 119.950 0.092 0.000 2.585 118 F HA 0.484 5.011 4.527 0.000 0.000 0.319 118 F C -2.361 173.383 175.800 -0.094 0.000 1.165 118 F CA -1.972 56.004 58.000 -0.042 0.000 0.949 118 F CB 1.439 40.446 39.000 0.011 0.000 1.218 118 F HN 0.236 nan 8.300 nan 0.000 0.453 119 P HA 0.248 nan 4.420 nan 0.000 0.272 119 P C -2.592 174.645 177.300 -0.104 0.000 1.240 119 P CA -1.254 61.730 63.100 -0.194 0.000 0.791 119 P CB 0.076 31.517 31.700 -0.432 0.000 0.978 120 P HA 0.076 nan 4.420 nan 0.000 0.272 120 P C -0.203 177.022 177.300 -0.125 0.000 1.223 120 P CA -0.051 62.910 63.100 -0.231 0.000 0.784 120 P CB 0.175 31.601 31.700 -0.456 0.000 0.923 121 S N 0.115 115.763 115.700 -0.087 0.000 2.603 121 S HA 0.117 4.587 4.470 0.000 0.000 0.268 121 S C 1.453 176.028 174.600 -0.042 0.000 1.317 121 S CA 0.158 58.330 58.200 -0.046 0.000 1.012 121 S CB 0.436 63.614 63.200 -0.036 0.000 0.926 121 S HN 0.497 nan 8.310 nan 0.000 0.539 122 S N 1.110 116.800 115.700 -0.017 0.000 2.399 122 S HA -0.184 4.286 4.470 0.000 0.000 0.231 122 S C 1.365 175.957 174.600 -0.012 0.000 1.022 122 S CA 1.241 59.438 58.200 -0.005 0.000 0.983 122 S CB -0.837 62.366 63.200 0.006 0.000 0.803 122 S HN 0.785 nan 8.310 nan 0.000 0.480 123 E N 1.547 121.736 120.200 -0.017 0.000 2.049 123 E HA -0.196 4.154 4.350 0.000 0.000 0.198 123 E C 2.284 178.868 176.600 -0.027 0.000 1.007 123 E CA 1.758 58.146 56.400 -0.019 0.000 0.809 123 E CB -0.434 29.254 29.700 -0.021 0.000 0.749 123 E HN 0.745 nan 8.360 nan 0.000 0.450 124 Q N 0.021 119.795 119.800 -0.043 0.000 2.079 124 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 124 Q C 2.209 178.177 176.000 -0.053 0.000 0.974 124 Q CA 0.936 56.705 55.803 -0.056 0.000 0.840 124 Q CB -0.067 28.620 28.738 -0.084 0.000 0.898 124 Q HN 0.296 nan 8.270 nan 0.000 0.430 125 L N -0.056 121.137 121.223 -0.050 0.000 2.012 125 L HA -0.234 4.106 4.340 0.000 0.000 0.210 125 L C 2.526 179.395 176.870 -0.003 0.000 1.073 125 L CA 1.682 56.508 54.840 -0.023 0.000 0.748 125 L CB -0.806 41.259 42.059 0.010 0.000 0.891 125 L HN 0.258 nan 8.230 nan 0.000 0.431 126 T N -0.495 114.058 114.554 -0.003 0.000 2.685 126 T HA -0.194 4.156 4.350 0.000 0.000 0.268 126 T C 1.535 176.233 174.700 -0.003 0.000 1.034 126 T CA 1.821 63.922 62.100 0.001 0.000 1.149 126 T CB -0.273 68.594 68.868 -0.002 0.000 0.860 126 T HN 0.518 nan 8.240 nan 0.000 0.449 127 S N 0.046 115.739 115.700 -0.011 0.000 2.602 127 S HA 0.481 4.951 4.470 0.000 0.000 0.246 127 S C 1.479 176.071 174.600 -0.014 0.000 1.009 127 S CA 0.191 58.384 58.200 -0.012 0.000 1.052 127 S CB -0.039 63.151 63.200 -0.017 0.000 0.778 127 S HN 0.706 nan 8.310 nan 0.000 0.455 128 G N -0.167 108.629 108.800 -0.007 0.000 2.168 128 G HA2 -0.126 3.834 3.960 0.000 0.000 0.263 128 G HA3 -0.126 3.834 3.960 0.000 0.000 0.263 128 G C 0.339 175.232 174.900 -0.012 0.000 0.977 128 G CA -0.152 44.946 45.100 -0.003 0.000 0.659 128 G HN 1.197 nan 8.290 nan 0.000 0.533 129 G N -1.288 107.492 108.800 -0.033 0.000 2.498 129 G HA2 0.880 4.841 3.960 0.000 0.000 0.312 129 G HA3 0.880 4.841 3.960 0.000 0.000 0.312 129 G C -0.493 174.344 174.900 -0.105 0.000 1.230 129 G CA -0.127 44.938 45.100 -0.057 0.000 0.968 129 G HN 1.665 nan 8.290 nan 0.000 0.481 130 A N 0.800 123.530 122.820 -0.150 0.000 2.599 130 A HA 0.665 4.986 4.320 0.000 0.000 0.281 130 A C -0.179 177.216 177.584 -0.314 0.000 1.137 130 A CA -0.390 51.465 52.037 -0.304 0.000 0.767 130 A CB 0.721 19.478 19.000 -0.406 0.000 1.266 130 A HN 1.537 nan 8.150 nan 0.000 0.420 131 S N 1.038 116.565 115.700 -0.289 0.000 2.449 131 S HA 0.688 5.158 4.470 0.000 0.000 0.310 131 S C -0.343 174.104 174.600 -0.254 0.000 1.096 131 S CA -0.679 57.364 58.200 -0.261 0.000 1.095 131 S CB 1.471 64.556 63.200 -0.193 0.000 1.007 131 S HN 0.733 nan 8.310 nan 0.000 0.474 132 V N 3.679 123.431 119.914 -0.269 0.000 2.383 132 V HA 0.401 4.521 4.120 0.000 0.000 0.275 132 V C -0.090 176.014 176.094 0.016 0.000 1.036 132 V CA -0.646 61.600 62.300 -0.090 0.000 0.889 132 V CB 1.077 32.879 31.823 -0.036 0.000 0.985 132 V HN 0.827 nan 8.190 nan 0.000 0.459 133 V N 3.999 123.990 119.914 0.129 0.000 2.483 133 V HA 0.459 4.579 4.120 0.000 0.000 0.295 133 V C -0.099 176.105 176.094 0.183 0.000 1.035 133 V CA -0.472 61.858 62.300 0.050 0.000 0.896 133 V CB 1.729 33.422 31.823 -0.218 0.000 0.986 133 V HN 0.988 nan 8.190 nan 0.000 0.447 134 c N 5.926 124.566 118.600 0.067 0.000 2.397 134 c HA 0.735 5.305 4.570 0.000 0.000 0.325 134 c C -0.673 173.326 174.090 -0.152 0.000 1.201 134 c CA -0.704 55.642 56.329 0.028 0.000 1.377 134 c CB -0.197 42.260 42.510 -0.088 0.000 2.038 134 c HN 0.705 nan 8.230 nan 0.000 0.457 135 F N 5.288 125.352 119.950 0.189 0.000 2.425 135 F HA 0.759 5.286 4.527 -0.000 0.000 0.331 135 F C -0.062 175.798 175.800 0.100 0.000 1.085 135 F CA -0.835 57.241 58.000 0.126 0.000 1.028 135 F CB 1.319 40.409 39.000 0.150 0.000 1.177 135 F HN 0.241 nan 8.300 nan 0.000 0.487 136 L N 3.667 125.081 121.223 0.319 0.000 2.485 136 L HA 0.407 4.747 4.340 0.000 0.000 0.260 136 L C -0.884 176.245 176.870 0.431 0.000 0.998 136 L CA -0.558 54.442 54.840 0.266 0.000 0.883 136 L CB 0.711 42.833 42.059 0.104 0.000 1.196 136 L HN 0.421 nan 8.230 nan 0.000 0.443 137 N N 1.380 120.268 118.700 0.315 0.000 2.472 137 N HA 0.404 5.144 4.740 0.000 0.000 0.289 137 N C -0.391 175.220 175.510 0.168 0.000 1.156 137 N CA -0.952 52.217 53.050 0.198 0.000 0.940 137 N CB 0.700 39.239 38.487 0.087 0.000 1.200 137 N HN 0.423 nan 8.380 nan 0.000 0.511 138 N N -0.273 118.413 118.700 -0.023 0.000 2.637 138 N HA -0.216 4.524 4.740 0.000 0.000 0.287 138 N C -1.335 174.214 175.510 0.064 0.000 1.130 138 N CA 0.724 53.741 53.050 -0.055 0.000 0.764 138 N CB -1.413 37.071 38.487 -0.005 0.000 0.935 138 N HN 0.473 nan 8.380 nan 0.000 0.558 139 F N -1.371 118.646 119.950 0.111 0.000 2.650 139 F HA 0.862 5.389 4.527 0.000 0.000 0.320 139 F C -0.668 175.310 175.800 0.297 0.000 1.091 139 F CA -1.608 56.460 58.000 0.114 0.000 0.962 139 F CB 1.429 40.361 39.000 -0.113 0.000 1.363 139 F HN 0.086 nan 8.300 nan 0.000 0.482 140 Y N 1.459 122.065 120.300 0.509 0.000 2.521 140 Y HA 0.580 5.130 4.550 0.000 0.000 0.332 140 Y C -2.988 173.235 175.900 0.538 0.000 1.121 140 Y CA -2.148 56.241 58.100 0.482 0.000 1.037 140 Y CB 2.566 41.192 38.460 0.277 0.000 1.330 140 Y HN 0.522 nan 8.280 nan 0.000 0.452 141 P HA 0.132 nan 4.420 nan 0.000 0.277 141 P C -0.308 176.965 177.300 -0.045 0.000 1.276 141 P CA -0.053 62.565 63.100 -0.804 0.000 0.788 141 P CB 0.931 32.210 31.700 -0.701 0.000 1.114 142 K N -0.648 119.568 120.400 -0.307 0.000 2.147 142 K HA -0.072 4.248 4.320 0.000 0.000 0.205 142 K C 0.011 176.600 176.600 -0.019 0.000 1.049 142 K CA 1.127 57.191 56.287 -0.371 0.000 0.936 142 K CB -0.759 30.979 32.500 -1.271 0.000 0.722 142 K HN 0.284 nan 8.250 nan 0.000 0.446 143 D N 3.317 123.679 120.400 -0.065 0.000 2.368 143 D HA 0.009 4.649 4.640 0.000 0.000 0.268 143 D C 0.456 176.802 176.300 0.077 0.000 1.298 143 D CA 0.542 54.531 54.000 -0.018 0.000 0.938 143 D CB 0.375 41.146 40.800 -0.049 0.000 1.101 143 D HN 0.305 nan 8.370 nan 0.000 0.509 144 I N -0.782 119.827 120.570 0.065 0.000 3.239 144 I HA 0.569 4.739 4.170 0.000 0.000 0.314 144 I C -1.075 175.077 176.117 0.058 0.000 1.126 144 I CA -0.975 60.333 61.300 0.014 0.000 0.973 144 I CB 2.475 40.321 38.000 -0.256 0.000 1.252 144 I HN 0.118 nan 8.210 nan 0.000 0.463 145 N N 1.695 120.404 118.700 0.015 0.000 2.336 145 N HA 0.514 5.254 4.740 0.000 0.000 0.290 145 N C -2.122 173.377 175.510 -0.018 0.000 1.058 145 N CA -0.159 52.911 53.050 0.034 0.000 0.865 145 N CB 2.783 41.286 38.487 0.026 0.000 1.581 145 N HN 0.555 nan 8.380 nan 0.000 0.480 146 V N 2.684 122.593 119.914 -0.008 0.000 2.628 146 V HA 0.525 4.645 4.120 0.000 0.000 0.306 146 V C -0.072 175.974 176.094 -0.079 0.000 1.045 146 V CA -0.694 61.547 62.300 -0.097 0.000 0.905 146 V CB 1.854 33.597 31.823 -0.134 0.000 0.997 146 V HN 0.621 nan 8.190 nan 0.000 0.436 147 K N 2.925 123.226 120.400 -0.165 0.000 2.427 147 K HA 0.479 4.799 4.320 0.000 0.000 0.252 147 K C -1.982 174.511 176.600 -0.178 0.000 0.931 147 K CA -0.594 55.643 56.287 -0.084 0.000 0.793 147 K CB 1.789 34.261 32.500 -0.047 0.000 1.211 147 K HN 0.625 nan 8.250 nan 0.000 0.426 148 W N 2.982 124.278 121.300 -0.006 0.000 2.551 148 W HA 0.440 5.100 4.660 -0.000 0.000 0.330 148 W C -0.331 176.171 176.519 -0.027 0.000 1.063 148 W CA -0.554 56.788 57.345 -0.005 0.000 1.222 148 W CB 1.641 31.106 29.460 0.009 0.000 1.349 148 W HN 0.238 nan 8.180 nan 0.000 0.536 149 K N 4.056 124.588 120.400 0.220 0.000 2.471 149 K HA 0.526 4.846 4.320 0.000 0.000 0.252 149 K C -1.108 175.476 176.600 -0.026 0.000 0.938 149 K CA -0.741 55.581 56.287 0.059 0.000 0.796 149 K CB 2.029 34.523 32.500 -0.010 0.000 1.161 149 K HN 0.355 nan 8.250 nan 0.000 0.425 150 I N 2.725 123.198 120.570 -0.161 0.000 2.362 150 I HA 0.114 4.284 4.170 0.000 0.000 0.289 150 I C -0.305 175.549 176.117 -0.437 0.000 0.994 150 I CA -0.408 60.627 61.300 -0.442 0.000 1.158 150 I CB 1.567 39.234 38.000 -0.555 0.000 1.315 150 I HN 0.687 nan 8.210 nan 0.000 0.451 151 D N 5.066 125.206 120.400 -0.434 0.000 2.955 151 D HA -0.218 4.422 4.640 0.000 0.000 0.226 151 D C 1.055 177.263 176.300 -0.154 0.000 1.178 151 D CA 1.872 55.726 54.000 -0.244 0.000 0.808 151 D CB -0.803 39.915 40.800 -0.137 0.000 1.099 151 D HN 1.130 nan 8.370 nan 0.000 0.421 152 G N -1.648 107.063 108.800 -0.149 0.000 2.339 152 G HA2 -0.226 3.734 3.960 0.000 0.000 0.209 152 G HA3 -0.226 3.734 3.960 0.000 0.000 0.209 152 G C 0.334 175.188 174.900 -0.076 0.000 1.015 152 G CA 0.543 45.588 45.100 -0.092 0.000 0.635 152 G HN 0.840 nan 8.290 nan 0.000 0.499 153 S N 0.659 116.303 115.700 -0.093 0.000 2.610 153 S HA 0.535 5.005 4.470 0.000 0.000 0.273 153 S C 0.192 174.761 174.600 -0.053 0.000 1.274 153 S CA 0.380 58.540 58.200 -0.066 0.000 1.023 153 S CB 1.415 64.575 63.200 -0.067 0.000 0.962 153 S HN 0.545 nan 8.310 nan 0.000 0.523 154 E N 1.569 121.758 120.200 -0.018 0.000 2.354 154 E HA 0.290 4.640 4.350 0.000 0.000 0.269 154 E C -0.390 176.223 176.600 0.023 0.000 1.036 154 E CA -0.593 55.818 56.400 0.017 0.000 0.876 154 E CB 0.590 30.305 29.700 0.025 0.000 1.009 154 E HN 0.440 nan 8.360 nan 0.000 0.416 155 R N 2.763 123.302 120.500 0.065 0.000 2.562 155 R HA 0.153 4.493 4.340 0.000 0.000 0.298 155 R C -0.114 176.229 176.300 0.072 0.000 0.961 155 R CA -0.272 55.857 56.100 0.048 0.000 0.881 155 R CB 1.481 31.797 30.300 0.027 0.000 1.159 155 R HN 0.630 nan 8.270 nan 0.000 0.450 156 Q N 1.732 121.557 119.800 0.042 0.000 2.389 156 Q HA 0.353 4.693 4.340 0.000 0.000 0.198 156 Q C -0.390 175.630 176.000 0.033 0.000 0.967 156 Q CA 0.959 56.791 55.803 0.049 0.000 0.863 156 Q CB 0.309 29.069 28.738 0.037 0.000 0.987 156 Q HN 0.679 nan 8.270 nan 0.000 0.557 157 N N -0.639 118.067 118.700 0.011 0.000 2.463 157 N HA 0.430 5.170 4.740 0.000 0.000 0.270 157 N C 0.314 175.801 175.510 -0.038 0.000 1.205 157 N CA 0.884 53.932 53.050 -0.003 0.000 0.974 157 N CB 0.908 39.396 38.487 0.001 0.000 1.197 157 N HN 0.458 nan 8.380 nan 0.000 0.504 158 G N -1.751 107.021 108.800 -0.047 0.000 2.157 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 158 G C -0.406 174.413 174.900 -0.136 0.000 0.982 158 G CA 0.136 45.184 45.100 -0.087 0.000 0.650 158 G HN 0.439 nan 8.290 nan 0.000 0.527 159 V N 0.623 120.480 119.914 -0.094 0.000 2.539 159 V HA 0.805 4.925 4.120 0.000 0.000 0.292 159 V C 0.170 176.247 176.094 -0.028 0.000 1.045 159 V CA -0.635 61.614 62.300 -0.086 0.000 0.945 159 V CB 1.807 33.646 31.823 0.027 0.000 0.993 159 V HN 0.450 nan 8.190 nan 0.000 0.464 160 L N 4.692 125.895 121.223 -0.033 0.000 2.441 160 L HA 0.544 4.884 4.340 0.000 0.000 0.270 160 L C -0.678 176.156 176.870 -0.060 0.000 0.973 160 L CA 0.125 54.948 54.840 -0.028 0.000 0.842 160 L CB 1.694 43.725 42.059 -0.045 0.000 1.239 160 L HN 0.716 nan 8.230 nan 0.000 0.406 161 N N 2.261 120.899 118.700 -0.103 0.000 2.321 161 N HA 0.700 5.440 4.740 0.000 0.000 0.299 161 N C -1.432 173.805 175.510 -0.455 0.000 1.048 161 N CA -0.622 52.211 53.050 -0.362 0.000 0.836 161 N CB 2.026 40.174 38.487 -0.565 0.000 1.269 161 N HN 0.455 nan 8.380 nan 0.000 0.486 162 S N 1.763 117.149 115.700 -0.524 0.000 2.594 162 S HA 0.470 4.940 4.470 0.000 0.000 0.296 162 S C -1.584 172.851 174.600 -0.275 0.000 1.124 162 S CA -0.693 57.366 58.200 -0.235 0.000 1.011 162 S CB 0.666 63.835 63.200 -0.052 0.000 1.016 162 S HN 0.480 nan 8.310 nan 0.000 0.485 163 W N 3.348 124.710 121.300 0.103 0.000 2.606 163 W HA 0.368 5.028 4.660 0.000 0.000 0.332 163 W C 0.432 177.020 176.519 0.114 0.000 1.052 163 W CA -0.813 56.605 57.345 0.123 0.000 1.223 163 W CB 1.760 31.285 29.460 0.109 0.000 1.383 163 W HN 0.731 nan 8.180 nan 0.000 0.524 164 T N -1.144 113.603 114.554 0.321 0.000 2.918 164 T HA 0.228 4.578 4.350 0.000 0.000 0.283 164 T C -0.033 174.822 174.700 0.260 0.000 1.001 164 T CA -0.754 61.477 62.100 0.218 0.000 1.041 164 T CB 1.664 70.602 68.868 0.117 0.000 1.028 164 T HN 0.149 nan 8.240 nan 0.000 0.511 165 D N 0.977 121.481 120.400 0.172 0.000 2.357 165 D HA 0.086 4.726 4.640 0.000 0.000 0.242 165 D C 0.372 176.690 176.300 0.029 0.000 1.153 165 D CA -0.163 53.932 54.000 0.158 0.000 0.918 165 D CB 0.446 41.305 40.800 0.099 0.000 1.181 165 D HN 0.636 nan 8.370 nan 0.000 0.435 166 Q N 1.013 120.766 119.800 -0.079 0.000 2.247 166 Q HA -0.070 4.270 4.340 0.000 0.000 0.288 166 Q C -0.600 175.236 176.000 -0.273 0.000 1.079 166 Q CA 0.014 55.534 55.803 -0.472 0.000 0.932 166 Q CB 0.321 28.782 28.738 -0.462 0.000 1.133 166 Q HN 0.271 nan 8.270 nan 0.000 0.377 167 D N 1.413 121.637 120.400 -0.293 0.000 2.531 167 D HA -0.085 4.555 4.640 0.000 0.000 0.239 167 D C 0.830 177.032 176.300 -0.164 0.000 1.144 167 D CA 0.616 54.507 54.000 -0.181 0.000 0.869 167 D CB 0.804 41.501 40.800 -0.172 0.000 1.160 167 D HN 0.560 nan 8.370 nan 0.000 0.484 168 S N 2.893 118.528 115.700 -0.110 0.000 2.555 168 S HA -0.066 4.404 4.470 0.000 0.000 0.230 168 S C 1.321 175.864 174.600 -0.094 0.000 0.978 168 S CA 0.503 58.648 58.200 -0.093 0.000 0.934 168 S CB 0.109 63.278 63.200 -0.052 0.000 0.766 168 S HN 0.454 nan 8.310 nan 0.000 0.533 169 K N 1.375 121.717 120.400 -0.096 0.000 2.157 169 K HA 0.045 4.365 4.320 0.000 0.000 0.207 169 K C 1.228 177.767 176.600 -0.102 0.000 1.030 169 K CA 1.164 57.400 56.287 -0.085 0.000 0.965 169 K CB -0.126 32.333 32.500 -0.068 0.000 0.877 169 K HN 0.483 nan 8.250 nan 0.000 0.460 170 D N -0.634 119.699 120.400 -0.112 0.000 2.349 170 D HA 0.062 4.702 4.640 0.000 0.000 0.214 170 D C -0.124 176.079 176.300 -0.162 0.000 1.063 170 D CA 0.066 53.995 54.000 -0.118 0.000 0.847 170 D CB 0.586 41.332 40.800 -0.091 0.000 0.933 170 D HN -0.039 nan 8.370 nan 0.000 0.513 171 S N -1.087 114.493 115.700 -0.200 0.000 3.380 171 S HA -0.200 4.270 4.470 0.000 0.000 0.300 171 S C 0.690 175.122 174.600 -0.280 0.000 1.255 171 S CA 1.123 59.166 58.200 -0.263 0.000 0.963 171 S CB -2.491 60.542 63.200 -0.279 0.000 1.106 171 S HN 0.862 nan 8.310 nan 0.000 0.629 172 T N -1.493 112.910 114.554 -0.252 0.000 2.852 172 T HA 0.729 5.080 4.350 0.000 0.000 0.281 172 T C -0.285 174.128 174.700 -0.479 0.000 0.993 172 T CA -0.512 61.465 62.100 -0.205 0.000 0.933 172 T CB 0.858 69.657 68.868 -0.115 0.000 1.187 172 T HN 0.190 nan 8.240 nan 0.000 0.559 173 Y N -0.947 119.149 120.300 -0.340 0.000 2.536 173 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 173 Y C 0.254 175.557 175.900 -0.995 0.000 1.000 173 Y CA -0.852 56.941 58.100 -0.512 0.000 1.051 173 Y CB 2.781 41.001 38.460 -0.401 0.000 1.259 173 Y HN 0.759 nan 8.280 nan 0.000 0.468 174 S N 3.214 118.718 115.700 -0.328 0.000 2.570 174 S HA 0.791 5.261 4.470 0.000 0.000 0.286 174 S C -1.035 173.651 174.600 0.142 0.000 1.099 174 S CA -0.930 57.171 58.200 -0.164 0.000 0.913 174 S CB 1.784 64.962 63.200 -0.037 0.000 1.085 174 S HN 0.661 nan 8.310 nan 0.000 0.480 175 M N 0.592 120.365 119.600 0.288 0.000 2.575 175 M HA 0.799 5.279 4.480 0.000 0.000 0.284 175 M C -1.229 175.114 176.300 0.072 0.000 1.253 175 M CA -0.447 54.910 55.300 0.096 0.000 0.861 175 M CB 2.199 34.773 32.600 -0.044 0.000 1.733 175 M HN 0.492 nan 8.290 nan 0.000 0.462 176 S N 1.111 116.762 115.700 -0.081 0.000 2.500 176 S HA 0.756 5.226 4.470 0.000 0.000 0.301 176 S C -1.489 173.002 174.600 -0.182 0.000 1.092 176 S CA -0.472 57.679 58.200 -0.082 0.000 1.030 176 S CB 1.865 65.050 63.200 -0.025 0.000 1.031 176 S HN 0.826 nan 8.310 nan 0.000 0.483 177 S N 2.718 118.350 115.700 -0.113 0.000 2.594 177 S HA 0.681 5.151 4.470 0.000 0.000 0.296 177 S C -1.224 173.496 174.600 0.200 0.000 1.124 177 S CA -0.417 57.813 58.200 0.051 0.000 1.011 177 S CB 1.205 64.490 63.200 0.141 0.000 1.016 177 S HN 0.754 nan 8.310 nan 0.000 0.485 178 T N 4.998 119.597 114.554 0.074 0.000 2.809 178 T HA 0.452 4.802 4.350 0.000 0.000 0.284 178 T C -0.898 173.630 174.700 -0.288 0.000 0.992 178 T CA -0.406 61.651 62.100 -0.072 0.000 0.957 178 T CB 1.086 69.881 68.868 -0.121 0.000 0.942 178 T HN 0.511 nan 8.240 nan 0.000 0.439 179 L N 3.924 124.761 121.223 -0.643 0.000 2.265 179 L HA 0.539 4.879 4.340 0.000 0.000 0.289 179 L C -0.237 176.364 176.870 -0.449 0.000 1.033 179 L CA 0.194 54.548 54.840 -0.810 0.000 0.814 179 L CB 0.960 42.127 42.059 -1.487 0.000 1.203 179 L HN 0.602 nan 8.230 nan 0.000 0.423 180 T N 6.389 120.766 114.554 -0.296 0.000 2.770 180 T HA 0.631 4.981 4.350 0.000 0.000 0.283 180 T C -0.178 174.439 174.700 -0.139 0.000 0.988 180 T CA -0.325 61.656 62.100 -0.199 0.000 0.957 180 T CB 0.736 69.516 68.868 -0.146 0.000 0.930 180 T HN 0.399 nan 8.240 nan 0.000 0.443 181 L N 1.236 122.393 121.223 -0.110 0.000 2.183 181 L HA 0.632 4.972 4.340 0.000 0.000 0.253 181 L C 0.446 177.308 176.870 -0.014 0.000 1.048 181 L CA -1.284 53.535 54.840 -0.034 0.000 0.890 181 L CB 1.552 43.634 42.059 0.038 0.000 1.476 181 L HN 0.425 nan 8.230 nan 0.000 0.455 182 T N 0.007 114.580 114.554 0.031 0.000 2.910 182 T HA 0.071 4.421 4.350 0.000 0.000 0.293 182 T C 0.936 175.680 174.700 0.074 0.000 1.015 182 T CA -0.470 61.652 62.100 0.036 0.000 1.094 182 T CB 1.447 70.339 68.868 0.041 0.000 0.968 182 T HN 0.467 nan 8.240 nan 0.000 0.521 183 K N 1.802 122.237 120.400 0.058 0.000 2.089 183 K HA -0.203 4.117 4.320 0.000 0.000 0.210 183 K C 1.218 177.901 176.600 0.139 0.000 1.048 183 K CA 1.925 58.271 56.287 0.097 0.000 0.926 183 K CB -0.280 32.255 32.500 0.059 0.000 0.714 183 K HN 0.546 nan 8.250 nan 0.000 0.448 184 D N 0.624 121.078 120.400 0.089 0.000 2.097 184 D HA -0.129 4.511 4.640 0.000 0.000 0.197 184 D C 1.926 178.280 176.300 0.089 0.000 0.984 184 D CA 1.015 55.058 54.000 0.071 0.000 0.826 184 D CB -0.151 40.673 40.800 0.040 0.000 0.973 184 D HN 0.404 nan 8.370 nan 0.000 0.460 185 E N -0.490 119.780 120.200 0.117 0.000 2.118 185 E HA -0.206 4.144 4.350 0.000 0.000 0.195 185 E C 1.920 178.687 176.600 0.280 0.000 0.992 185 E CA 0.577 57.075 56.400 0.164 0.000 0.804 185 E CB -0.139 29.659 29.700 0.162 0.000 0.741 185 E HN 0.334 nan 8.360 nan 0.000 0.458 186 Y N 1.529 121.920 120.300 0.151 0.000 2.293 186 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 186 Y C 1.496 177.536 175.900 0.233 0.000 1.137 186 Y CA 1.463 59.688 58.100 0.208 0.000 1.202 186 Y CB 0.182 38.669 38.460 0.045 0.000 0.990 186 Y HN -0.041 nan 8.280 nan 0.000 0.537 187 E N -0.514 119.702 120.200 0.028 0.000 2.442 187 E HA 0.038 4.388 4.350 0.000 0.000 0.195 187 E C 1.435 177.982 176.600 -0.088 0.000 1.030 187 E CA -0.016 56.334 56.400 -0.084 0.000 0.869 187 E CB 0.109 29.806 29.700 -0.005 0.000 0.857 187 E HN 0.380 nan 8.360 nan 0.000 0.505 188 R N 0.651 121.090 120.500 -0.102 0.000 2.363 188 R HA 0.118 4.458 4.340 0.000 0.000 0.236 188 R C 0.011 175.983 176.300 -0.546 0.000 0.966 188 R CA 0.318 56.259 56.100 -0.266 0.000 1.100 188 R CB 0.135 30.271 30.300 -0.274 0.000 1.125 188 R HN 0.134 nan 8.270 nan 0.000 0.514 189 H N -2.054 116.973 119.070 -0.073 0.000 2.960 189 H HA 0.184 4.740 4.556 0.000 0.000 0.338 189 H C -0.095 175.143 175.328 -0.150 0.000 1.261 189 H CA -0.744 55.219 56.048 -0.142 0.000 1.136 189 H CB 1.856 31.480 29.762 -0.230 0.000 1.875 189 H HN -0.150 nan 8.280 nan 0.000 0.550 190 N N -0.826 117.840 118.700 -0.057 0.000 2.200 190 N HA -0.029 4.711 4.740 0.000 0.000 0.233 190 N C -0.687 174.767 175.510 -0.093 0.000 1.236 190 N CA 0.277 53.299 53.050 -0.047 0.000 0.845 190 N CB 1.056 39.523 38.487 -0.033 0.000 1.257 190 N HN 0.293 nan 8.380 nan 0.000 0.472 191 S N 0.094 115.631 115.700 -0.272 0.000 2.498 191 S HA 0.496 4.966 4.470 0.000 0.000 0.317 191 S C -1.765 172.520 174.600 -0.526 0.000 1.090 191 S CA -0.387 57.639 58.200 -0.290 0.000 1.089 191 S CB 0.024 63.115 63.200 -0.183 0.000 0.997 191 S HN 0.168 nan 8.310 nan 0.000 0.470 192 Y N 2.564 122.609 120.300 -0.425 0.000 2.341 192 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 192 Y C 0.689 176.449 175.900 -0.233 0.000 0.965 192 Y CA -0.568 57.337 58.100 -0.326 0.000 1.108 192 Y CB 2.181 40.393 38.460 -0.414 0.000 1.180 192 Y HN 0.471 nan 8.280 nan 0.000 0.458 193 T N 2.086 116.682 114.554 0.070 0.000 2.887 193 T HA 0.401 4.751 4.350 0.000 0.000 0.288 193 T C -1.343 173.338 174.700 -0.031 0.000 1.021 193 T CA -0.638 61.471 62.100 0.015 0.000 1.000 193 T CB 1.491 70.336 68.868 -0.038 0.000 1.034 193 T HN 0.710 nan 8.240 nan 0.000 0.467 194 c N 3.357 121.843 118.600 -0.190 0.000 2.386 194 c HA 0.496 5.066 4.570 0.000 0.000 0.318 194 c C -0.346 173.548 174.090 -0.326 0.000 1.128 194 c CA -0.505 55.523 56.329 -0.501 0.000 1.438 194 c CB -0.940 41.222 42.510 -0.581 0.000 1.987 194 c HN 0.923 nan 8.230 nan 0.000 0.426 195 E N 3.290 123.306 120.200 -0.307 0.000 2.175 195 E HA 0.627 4.977 4.350 0.000 0.000 0.278 195 E C -0.421 176.063 176.600 -0.194 0.000 0.969 195 E CA -0.225 56.061 56.400 -0.190 0.000 0.796 195 E CB 1.846 31.472 29.700 -0.124 0.000 1.104 195 E HN 0.803 nan 8.360 nan 0.000 0.395 196 A N 2.800 125.534 122.820 -0.143 0.000 2.332 196 A HA 0.408 4.728 4.320 0.000 0.000 0.300 196 A C -0.462 177.072 177.584 -0.083 0.000 1.153 196 A CA -0.605 51.351 52.037 -0.135 0.000 0.764 196 A CB 1.367 20.273 19.000 -0.157 0.000 1.174 196 A HN 0.464 nan 8.150 nan 0.000 0.467 197 T N 2.539 117.055 114.554 -0.064 0.000 2.749 197 T HA 0.518 4.868 4.350 0.000 0.000 0.287 197 T C -0.749 173.964 174.700 0.022 0.000 0.970 197 T CA 0.298 62.385 62.100 -0.021 0.000 0.980 197 T CB 0.024 68.880 68.868 -0.019 0.000 0.924 197 T HN 0.742 nan 8.240 nan 0.000 0.456 198 H N 1.444 120.454 119.070 -0.099 0.000 2.865 198 H HA 0.415 4.971 4.556 0.000 0.000 0.372 198 H C 0.898 176.193 175.328 -0.055 0.000 1.173 198 H CA -1.063 54.921 56.048 -0.105 0.000 1.147 198 H CB 1.637 31.313 29.762 -0.143 0.000 1.805 198 H HN 0.449 nan 8.280 nan 0.000 0.553 199 K N 1.096 121.173 120.400 -0.539 0.000 2.152 199 K HA -0.156 4.164 4.320 0.000 0.000 0.206 199 K C 1.337 177.718 176.600 -0.365 0.000 1.048 199 K CA 1.736 57.779 56.287 -0.406 0.000 0.933 199 K CB -0.099 32.172 32.500 -0.381 0.000 0.721 199 K HN 0.580 nan 8.250 nan 0.000 0.447 200 T N -0.374 113.839 114.554 -0.567 0.000 3.025 200 T HA -0.050 4.300 4.350 0.000 0.000 0.270 200 T C 0.205 174.885 174.700 -0.035 0.000 1.126 200 T CA 0.803 62.805 62.100 -0.163 0.000 1.105 200 T CB -0.074 68.868 68.868 0.124 0.000 0.884 200 T HN 0.207 nan 8.240 nan 0.000 0.522 201 S N -1.232 114.442 115.700 -0.042 0.000 2.546 201 S HA 0.457 4.927 4.470 0.000 0.000 0.274 201 S C 1.157 175.744 174.600 -0.021 0.000 1.121 201 S CA -0.087 58.108 58.200 -0.008 0.000 0.887 201 S CB 1.698 64.910 63.200 0.020 0.000 1.094 201 S HN 0.348 nan 8.310 nan 0.000 0.474 202 T N 0.305 114.851 114.554 -0.014 0.000 2.937 202 T HA 0.153 4.503 4.350 0.000 0.000 0.260 202 T C 0.787 175.480 174.700 -0.013 0.000 1.051 202 T CA 0.947 63.037 62.100 -0.015 0.000 1.141 202 T CB -0.464 68.398 68.868 -0.011 0.000 0.879 202 T HN 0.810 nan 8.240 nan 0.000 0.459 203 S N 2.410 118.105 115.700 -0.009 0.000 2.473 203 S HA 0.651 5.121 4.470 0.000 0.000 0.307 203 S C -2.961 171.632 174.600 -0.010 0.000 1.094 203 S CA -1.686 56.508 58.200 -0.010 0.000 1.070 203 S CB 1.418 64.613 63.200 -0.009 0.000 1.019 203 S HN 0.224 nan 8.310 nan 0.000 0.480 204 P HA 0.095 nan 4.420 nan 0.000 0.267 204 P C -0.511 176.774 177.300 -0.025 0.000 1.195 204 P CA -0.098 62.988 63.100 -0.025 0.000 0.773 204 P CB 0.340 32.019 31.700 -0.036 0.000 0.837 205 I N 1.701 122.252 120.570 -0.032 0.000 2.352 205 I HA 0.112 4.282 4.170 0.000 0.000 0.290 205 I C 0.204 176.291 176.117 -0.050 0.000 1.036 205 I CA -0.532 60.750 61.300 -0.031 0.000 1.336 205 I CB 0.988 38.972 38.000 -0.027 0.000 1.407 205 I HN -0.011 nan 8.210 nan 0.000 0.497 206 V N 7.845 127.736 119.914 -0.038 0.000 2.357 206 V HA 0.381 4.501 4.120 0.000 0.000 0.284 206 V C -0.005 176.070 176.094 -0.030 0.000 1.018 206 V CA -0.675 61.598 62.300 -0.045 0.000 0.841 206 V CB 1.473 33.274 31.823 -0.036 0.000 0.991 206 V HN 0.549 nan 8.190 nan 0.000 0.437 207 K N 3.525 123.901 120.400 -0.039 0.000 2.426 207 K HA 0.760 5.080 4.320 0.000 0.000 0.254 207 K C -0.403 176.211 176.600 0.022 0.000 0.936 207 K CA -0.201 56.084 56.287 -0.004 0.000 0.801 207 K CB 2.296 34.793 32.500 -0.006 0.000 1.139 207 K HN 0.887 nan 8.250 nan 0.000 0.424 208 S N 1.651 117.394 115.700 0.072 0.000 2.790 208 S HA 0.841 5.311 4.470 0.000 0.000 0.292 208 S C -1.028 173.712 174.600 0.234 0.000 1.197 208 S CA -0.803 57.460 58.200 0.105 0.000 0.851 208 S CB 1.448 64.646 63.200 -0.004 0.000 1.217 208 S HN 0.515 nan 8.310 nan 0.000 0.526 209 F N -1.149 118.859 119.950 0.097 0.000 2.807 209 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 209 F C -1.668 174.211 175.800 0.131 0.000 1.162 209 F CA -1.084 56.970 58.000 0.091 0.000 0.910 209 F CB 0.642 39.689 39.000 0.080 0.000 1.314 209 F HN 0.726 nan 8.300 nan 0.000 0.454 210 N N 0.236 119.131 118.700 0.325 0.000 2.384 210 N HA 0.450 5.190 4.740 0.000 0.000 0.301 210 N C -0.223 175.523 175.510 0.394 0.000 1.133 210 N CA -1.141 52.037 53.050 0.213 0.000 0.853 210 N CB 2.070 40.632 38.487 0.125 0.000 1.241 210 N HN 0.540 nan 8.380 nan 0.000 0.502 211 R N 0.590 121.247 120.500 0.262 0.000 2.346 211 R HA 0.049 4.389 4.340 0.000 0.000 0.199 211 R C -0.348 176.042 176.300 0.149 0.000 1.015 211 R CA 0.374 56.614 56.100 0.234 0.000 1.058 211 R CB -0.446 29.905 30.300 0.086 0.000 0.921 211 R HN 0.494 nan 8.270 nan 0.000 0.475 212 N N 0.000 118.780 118.700 0.134 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.103 53.050 0.089 0.000 0.885 212 N CB 0.000 38.526 38.487 0.065 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667