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 1y4a_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 2 Q N 1.145 120.917 119.800 -0.047 0.000 2.230 2 Q HA 0.746 5.086 4.340 0.000 0.000 0.253 2 Q C -0.609 175.357 176.000 -0.056 0.000 0.919 2 Q CA -0.300 55.466 55.803 -0.062 0.000 0.908 2 Q CB 1.215 29.930 28.738 -0.038 0.000 1.245 2 Q HN 0.740 nan 8.270 nan 0.000 0.437 3 S N 1.676 117.331 115.700 -0.075 0.000 2.536 3 S HA 0.485 4.955 4.470 0.000 0.000 0.298 3 S C -1.117 173.466 174.600 -0.028 0.000 1.083 3 S CA -0.709 57.464 58.200 -0.046 0.000 0.995 3 S CB 1.839 65.005 63.200 -0.056 0.000 1.058 3 S HN 0.501 nan 8.310 nan 0.000 0.488 4 V N 4.241 124.156 119.914 0.002 0.000 2.333 4 V HA 0.306 4.426 4.120 0.000 0.000 0.274 4 V C -2.220 173.892 176.094 0.030 0.000 1.028 4 V CA -1.824 60.488 62.300 0.020 0.000 0.851 4 V CB 0.376 32.221 31.823 0.037 0.000 1.000 4 V HN 0.663 nan 8.190 nan 0.000 0.456 5 P HA 0.016 nan 4.420 nan 0.000 0.267 5 P C 0.579 177.893 177.300 0.023 0.000 1.200 5 P CA -0.088 63.025 63.100 0.022 0.000 0.772 5 P CB 0.287 31.973 31.700 -0.022 0.000 0.855 6 Y N 1.145 121.481 120.300 0.060 0.000 2.207 6 Y HA -0.150 4.400 4.550 0.000 0.000 0.287 6 Y C 2.148 178.086 175.900 0.063 0.000 1.156 6 Y CA 1.730 59.859 58.100 0.048 0.000 1.182 6 Y CB -1.656 36.824 38.460 0.033 0.000 0.979 6 Y HN 0.368 nan 8.280 nan 0.000 0.521 7 G N 1.019 109.410 108.800 -0.682 0.000 2.418 7 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 7 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 7 G C 1.639 176.529 174.900 -0.015 0.000 1.158 7 G CA 1.645 46.475 45.100 -0.449 0.000 0.771 7 G HN 0.409 nan 8.290 nan 0.000 0.545 8 V N 1.393 121.343 119.914 0.061 0.000 2.255 8 V HA -0.233 3.887 4.120 0.000 0.000 0.247 8 V C 3.136 179.248 176.094 0.031 0.000 1.051 8 V CA 2.395 64.739 62.300 0.072 0.000 1.018 8 V CB -0.840 31.009 31.823 0.043 0.000 0.641 8 V HN 0.391 nan 8.190 nan 0.000 0.445 9 S N -0.780 114.939 115.700 0.032 0.000 2.368 9 S HA -0.324 4.146 4.470 0.000 0.000 0.225 9 S C 1.998 176.622 174.600 0.041 0.000 1.030 9 S CA 1.896 60.115 58.200 0.031 0.000 0.999 9 S CB -0.399 62.834 63.200 0.056 0.000 0.844 9 S HN 0.693 nan 8.310 nan 0.000 0.459 10 Q N 0.994 120.833 119.800 0.066 0.000 2.124 10 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 10 Q C 1.940 177.961 176.000 0.036 0.000 0.977 10 Q CA 1.470 57.317 55.803 0.074 0.000 0.850 10 Q CB -0.316 28.499 28.738 0.128 0.000 0.901 10 Q HN 0.820 nan 8.270 nan 0.000 0.429 11 I N -2.840 117.745 120.570 0.026 0.000 3.684 11 I HA 0.097 4.268 4.170 0.000 0.000 0.304 11 I C -0.323 175.805 176.117 0.018 0.000 1.278 11 I CA 0.192 61.509 61.300 0.028 0.000 1.272 11 I CB 0.057 38.088 38.000 0.052 0.000 1.029 11 I HN 0.045 nan 8.210 nan 0.000 0.458 12 K N 0.247 120.648 120.400 0.002 0.000 3.192 12 K HA -0.214 4.106 4.320 0.000 0.000 0.278 12 K C 1.165 177.723 176.600 -0.070 0.000 1.164 12 K CA 0.480 56.754 56.287 -0.022 0.000 0.816 12 K CB -2.027 30.472 32.500 -0.002 0.000 1.256 12 K HN 0.619 nan 8.250 nan 0.000 0.497 13 A N 0.530 123.284 122.820 -0.110 0.000 1.930 13 A HA -0.061 4.259 4.320 0.000 0.000 0.217 13 A C -0.576 176.659 177.584 -0.583 0.000 1.175 13 A CA 1.277 53.160 52.037 -0.256 0.000 0.627 13 A CB -0.644 18.240 19.000 -0.194 0.000 0.815 13 A HN 0.274 nan 8.150 nan 0.000 0.443 14 P HA -0.089 nan 4.420 nan 0.000 0.220 14 P C 1.630 178.826 177.300 -0.174 0.000 1.148 14 P CA 1.541 64.418 63.100 -0.372 0.000 0.803 14 P CB -0.049 31.580 31.700 -0.118 0.000 0.782 15 A N -0.310 122.442 122.820 -0.114 0.000 1.908 15 A HA -0.193 4.127 4.320 0.000 0.000 0.218 15 A C 2.107 179.692 177.584 0.003 0.000 1.181 15 A CA 1.428 53.445 52.037 -0.033 0.000 0.627 15 A CB -1.559 17.433 19.000 -0.013 0.000 0.818 15 A HN 0.080 nan 8.150 nan 0.000 0.445 16 L N -0.763 120.450 121.223 -0.017 0.000 2.005 16 L HA -0.178 4.162 4.340 0.000 0.000 0.207 16 L C 2.423 179.403 176.870 0.183 0.000 1.072 16 L CA 2.330 57.233 54.840 0.104 0.000 0.744 16 L CB -1.864 40.260 42.059 0.108 0.000 0.895 16 L HN 0.618 nan 8.230 nan 0.000 0.433 17 H N -1.143 117.955 119.070 0.047 0.000 2.353 17 H HA -0.140 4.417 4.556 0.000 0.000 0.298 17 H C 2.374 177.690 175.328 -0.021 0.000 1.103 17 H CA 1.217 57.270 56.048 0.008 0.000 1.293 17 H CB 0.120 29.884 29.762 0.003 0.000 1.372 17 H HN 0.284 nan 8.280 nan 0.000 0.501 18 S N 0.576 116.344 115.700 0.113 0.000 2.423 18 S HA -0.137 4.333 4.470 0.000 0.000 0.231 18 S C 1.821 176.426 174.600 0.007 0.000 1.014 18 S CA 0.933 59.160 58.200 0.044 0.000 0.965 18 S CB -0.068 63.151 63.200 0.032 0.000 0.785 18 S HN 0.480 nan 8.310 nan 0.000 0.495 19 Q N -0.080 119.733 119.800 0.021 0.000 2.482 19 Q HA 0.203 4.543 4.340 0.000 0.000 0.209 19 Q C 1.271 177.113 176.000 -0.263 0.000 0.961 19 Q CA 0.403 56.195 55.803 -0.019 0.000 0.945 19 Q CB 0.153 28.983 28.738 0.153 0.000 1.012 19 Q HN 0.600 nan 8.270 nan 0.000 0.515 20 G N 0.153 108.799 108.800 -0.255 0.000 2.131 20 G HA2 -0.255 3.705 3.960 0.000 0.000 0.223 20 G HA3 -0.255 3.705 3.960 0.000 0.000 0.223 20 G C -0.692 173.846 174.900 -0.605 0.000 0.990 20 G CA -0.410 44.439 45.100 -0.418 0.000 0.671 20 G HN 0.270 nan 8.290 nan 0.000 0.521 21 Y N 0.893 121.198 120.300 0.009 0.000 2.356 21 Y HA 0.558 5.108 4.550 -0.000 0.000 0.334 21 Y C 1.185 177.121 175.900 0.060 0.000 0.958 21 Y CA -0.374 57.726 58.100 -0.001 0.000 1.196 21 Y CB 1.926 40.365 38.460 -0.034 0.000 1.137 21 Y HN 0.273 nan 8.280 nan 0.000 0.485 22 T N -1.971 112.656 114.554 0.122 0.000 3.275 22 T HA 0.410 4.760 4.350 0.000 0.000 0.298 22 T C 1.180 175.897 174.700 0.029 0.000 0.988 22 T CA 0.046 62.161 62.100 0.024 0.000 0.936 22 T CB 0.078 68.859 68.868 -0.145 0.000 1.159 22 T HN 0.967 nan 8.240 nan 0.000 0.519 23 G N 1.322 110.166 108.800 0.074 0.000 2.141 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 23 G C 0.162 175.087 174.900 0.042 0.000 0.982 23 G CA -0.128 45.005 45.100 0.055 0.000 0.662 23 G HN 0.689 nan 8.290 nan 0.000 0.527 24 S N 1.172 116.893 115.700 0.035 0.000 2.558 24 S HA 0.322 4.793 4.470 0.000 0.000 0.293 24 S C 1.283 175.905 174.600 0.037 0.000 1.292 24 S CA 0.624 58.839 58.200 0.025 0.000 1.063 24 S CB 0.361 63.569 63.200 0.014 0.000 0.831 24 S HN 0.732 nan 8.310 nan 0.000 0.499 25 N N -0.762 117.962 118.700 0.040 0.000 2.753 25 N HA -0.155 4.585 4.740 0.000 0.000 0.251 25 N C -0.665 174.884 175.510 0.066 0.000 1.097 25 N CA 0.674 53.756 53.050 0.053 0.000 0.786 25 N CB -1.624 36.886 38.487 0.040 0.000 1.137 25 N HN 0.333 nan 8.380 nan 0.000 0.566 26 V N 0.980 120.937 119.914 0.072 0.000 2.427 26 V HA 0.237 4.357 4.120 0.000 0.000 0.286 26 V C 0.698 176.868 176.094 0.127 0.000 1.034 26 V CA -0.570 61.778 62.300 0.079 0.000 0.893 26 V CB 2.053 33.914 31.823 0.063 0.000 0.982 26 V HN -0.020 nan 8.190 nan 0.000 0.452 27 K N 3.741 124.223 120.400 0.137 0.000 2.253 27 K HA 0.587 4.907 4.320 0.000 0.000 0.277 27 K C -1.146 175.565 176.600 0.186 0.000 1.053 27 K CA -0.408 56.014 56.287 0.225 0.000 0.892 27 K CB 1.697 34.237 32.500 0.066 0.000 1.102 27 K HN 0.467 nan 8.250 nan 0.000 0.469 28 V N 2.550 122.628 119.914 0.273 0.000 2.378 28 V HA 0.361 4.481 4.120 0.000 0.000 0.288 28 V C -0.136 176.127 176.094 0.280 0.000 1.016 28 V CA -1.041 61.383 62.300 0.206 0.000 0.840 28 V CB 1.407 33.315 31.823 0.142 0.000 0.994 28 V HN 0.825 nan 8.190 nan 0.000 0.431 29 A N 4.920 127.874 122.820 0.223 0.000 2.269 29 A HA 0.660 4.981 4.320 0.000 0.000 0.302 29 A C -0.269 177.408 177.584 0.155 0.000 1.266 29 A CA -0.354 51.828 52.037 0.242 0.000 0.894 29 A CB 0.643 19.787 19.000 0.241 0.000 1.147 29 A HN 0.691 nan 8.150 nan 0.000 0.537 30 V N 5.517 125.509 119.914 0.130 0.000 2.339 30 V HA 0.154 4.274 4.120 0.000 0.000 0.261 30 V C 0.082 176.212 176.094 0.060 0.000 1.058 30 V CA 0.095 62.443 62.300 0.080 0.000 0.897 30 V CB 0.215 32.071 31.823 0.054 0.000 1.052 30 V HN 0.717 nan 8.190 nan 0.000 0.480 31 I N 5.398 126.007 120.570 0.065 0.000 2.281 31 I HA 0.425 4.595 4.170 0.000 0.000 0.293 31 I C 0.200 176.348 176.117 0.051 0.000 1.085 31 I CA 0.498 61.826 61.300 0.047 0.000 1.257 31 I CB 0.426 38.465 38.000 0.065 0.000 1.430 31 I HN 0.655 nan 8.210 nan 0.000 0.489 32 D N 2.569 122.991 120.400 0.035 0.000 3.734 32 D HA 0.066 4.706 4.640 0.000 0.000 0.350 32 D C 0.355 176.677 176.300 0.037 0.000 1.511 32 D CA -0.134 53.907 54.000 0.068 0.000 0.956 32 D CB 1.216 42.085 40.800 0.114 0.000 1.470 32 D HN 0.289 nan 8.370 nan 0.000 0.598 33 S N 0.023 115.758 115.700 0.059 0.000 2.710 33 S HA 0.500 4.970 4.470 0.000 0.000 0.224 33 S C 0.910 175.497 174.600 -0.021 0.000 0.948 33 S CA 0.949 59.160 58.200 0.018 0.000 0.949 33 S CB -0.230 62.990 63.200 0.034 0.000 0.778 33 S HN 0.964 nan 8.310 nan 0.000 0.498 34 G N 0.511 109.287 108.800 -0.041 0.000 2.592 34 G HA2 0.018 3.978 3.960 0.000 0.000 0.684 34 G HA3 0.018 3.978 3.960 0.000 0.000 0.684 34 G C -1.147 173.736 174.900 -0.029 0.000 1.291 34 G CA -0.603 44.452 45.100 -0.075 0.000 0.891 34 G HN 0.556 nan 8.290 nan 0.000 0.544 35 I N 0.071 120.631 120.570 -0.015 0.000 2.569 35 I HA 0.285 4.455 4.170 0.000 0.000 0.290 35 I C -0.945 175.206 176.117 0.055 0.000 1.088 35 I CA -0.796 60.516 61.300 0.021 0.000 1.047 35 I CB 2.186 40.206 38.000 0.033 0.000 1.237 35 I HN 0.547 nan 8.210 nan 0.000 0.421 36 D N 3.846 124.274 120.400 0.046 0.000 2.367 36 D HA 0.029 4.669 4.640 0.000 0.000 0.255 36 D C 1.276 177.625 176.300 0.082 0.000 1.300 36 D CA 0.160 54.201 54.000 0.067 0.000 0.959 36 D CB 0.851 41.689 40.800 0.064 0.000 1.064 36 D HN 0.576 nan 8.370 nan 0.000 0.509 37 S N 1.440 117.198 115.700 0.096 0.000 2.515 37 S HA -0.162 4.308 4.470 0.000 0.000 0.231 37 S C 1.754 176.369 174.600 0.024 0.000 0.987 37 S CA 0.692 58.926 58.200 0.057 0.000 0.936 37 S CB -0.273 62.945 63.200 0.029 0.000 0.766 37 S HN 0.363 nan 8.310 nan 0.000 0.528 38 S N 0.368 116.086 115.700 0.030 0.000 2.562 38 S HA 0.013 4.483 4.470 0.000 0.000 0.221 38 S C 0.682 175.283 174.600 0.003 0.000 0.975 38 S CA -0.417 57.784 58.200 0.002 0.000 0.918 38 S CB -0.838 62.354 63.200 -0.013 0.000 0.772 38 S HN 0.658 nan 8.310 nan 0.000 0.531 39 H N 3.929 122.974 119.070 -0.042 0.000 2.929 39 H HA 0.161 4.717 4.556 0.000 0.000 0.317 39 H C -1.661 173.645 175.328 -0.036 0.000 1.031 39 H CA -1.092 54.922 56.048 -0.057 0.000 1.466 39 H CB 1.414 31.127 29.762 -0.081 0.000 1.482 39 H HN 0.186 nan 8.280 nan 0.000 0.561 40 P HA -0.081 nan 4.420 nan 0.000 0.230 40 P C 0.633 178.048 177.300 0.192 0.000 1.158 40 P CA 0.799 63.949 63.100 0.083 0.000 0.769 40 P CB 0.455 32.165 31.700 0.016 0.000 0.807 41 D N -0.733 119.928 120.400 0.436 0.000 2.342 41 D HA 0.187 4.827 4.640 0.000 0.000 0.221 41 D C 0.086 176.426 176.300 0.067 0.000 1.101 41 D CA 0.133 54.277 54.000 0.241 0.000 0.837 41 D CB -0.163 40.829 40.800 0.319 0.000 0.938 41 D HN 0.119 nan 8.370 nan 0.000 0.508 42 L N 0.316 121.578 121.223 0.064 0.000 2.401 42 L HA 0.457 4.797 4.340 0.000 0.000 0.266 42 L C -0.513 176.353 176.870 -0.006 0.000 0.991 42 L CA -1.171 53.663 54.840 -0.010 0.000 0.818 42 L CB 2.185 44.220 42.059 -0.040 0.000 1.321 42 L HN -0.352 nan 8.230 nan 0.000 0.413 43 K N 2.128 122.508 120.400 -0.034 0.000 2.450 43 K HA 0.522 4.842 4.320 0.000 0.000 0.257 43 K C -1.433 175.120 176.600 -0.077 0.000 0.953 43 K CA -0.380 55.875 56.287 -0.053 0.000 0.844 43 K CB 1.611 34.078 32.500 -0.055 0.000 1.103 43 K HN 0.273 nan 8.250 nan 0.000 0.429 44 V N 4.764 124.625 119.914 -0.088 0.000 2.407 44 V HA 0.381 4.501 4.120 0.000 0.000 0.278 44 V C 1.030 177.010 176.094 -0.191 0.000 1.037 44 V CA -0.050 62.187 62.300 -0.107 0.000 0.900 44 V CB 1.037 32.857 31.823 -0.005 0.000 0.983 44 V HN 0.967 nan 8.190 nan 0.000 0.459 45 A N 3.781 126.410 122.820 -0.318 0.000 2.072 45 A HA 0.608 4.928 4.320 0.000 0.000 0.216 45 A C 1.086 178.478 177.584 -0.319 0.000 1.156 45 A CA 1.040 52.839 52.037 -0.396 0.000 0.701 45 A CB -0.121 18.485 19.000 -0.658 0.000 0.816 45 A HN 1.358 nan 8.150 nan 0.000 0.458 46 G N -3.913 104.762 108.800 -0.208 0.000 2.324 46 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 46 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 46 G C -0.310 174.901 174.900 0.519 0.000 1.297 46 G CA 0.042 45.299 45.100 0.262 0.000 0.853 46 G HN 1.752 nan 8.290 nan 0.000 0.535 47 G N -1.907 107.200 108.800 0.512 0.000 2.356 47 G HA2 0.747 4.707 3.960 0.000 0.000 0.288 47 G HA3 0.747 4.707 3.960 0.000 0.000 0.288 47 G C -0.869 173.762 174.900 -0.448 0.000 1.302 47 G CA 1.014 46.064 45.100 -0.083 0.000 0.887 47 G HN 2.569 nan 8.290 nan 0.000 0.521 48 A N -1.097 121.222 122.820 -0.835 0.000 2.589 48 A HA 0.917 5.237 4.320 0.000 0.000 0.296 48 A C -0.469 176.747 177.584 -0.612 0.000 1.062 48 A CA 0.517 52.117 52.037 -0.728 0.000 0.686 48 A CB 1.441 19.805 19.000 -1.060 0.000 1.282 48 A HN 2.137 nan 8.150 nan 0.000 0.404 49 S N 1.273 116.709 115.700 -0.441 0.000 2.462 49 S HA 0.553 5.023 4.470 0.000 0.000 0.294 49 S C 0.491 174.909 174.600 -0.303 0.000 1.144 49 S CA -0.599 57.386 58.200 -0.358 0.000 1.088 49 S CB 0.351 63.358 63.200 -0.321 0.000 1.009 49 S HN 0.532 nan 8.310 nan 0.000 0.484 50 M N 4.091 123.517 119.600 -0.289 0.000 2.371 50 M HA 0.256 4.736 4.480 0.000 0.000 0.246 50 M C -0.256 175.716 176.300 -0.547 0.000 1.103 50 M CA 0.209 55.343 55.300 -0.277 0.000 1.010 50 M CB -0.175 32.355 32.600 -0.116 0.000 1.457 50 M HN 0.318 nan 8.290 nan 0.000 0.486 51 V N 2.989 122.552 119.914 -0.584 0.000 2.368 51 V HA 0.146 4.266 4.120 0.000 0.000 0.266 51 V C -1.428 174.252 176.094 -0.690 0.000 1.045 51 V CA -0.907 60.827 62.300 -0.945 0.000 0.899 51 V CB 0.992 32.453 31.823 -0.602 0.000 1.006 51 V HN 0.115 nan 8.190 nan 0.000 0.470 52 P HA -0.158 nan 4.420 nan 0.000 0.216 52 P C 1.386 178.539 177.300 -0.244 0.000 1.153 52 P CA 1.669 64.548 63.100 -0.369 0.000 0.858 52 P CB 0.197 31.745 31.700 -0.254 0.000 0.789 53 S N -2.579 112.980 115.700 -0.236 0.000 2.557 53 S HA 0.155 4.625 4.470 0.000 0.000 0.223 53 S C 0.390 174.911 174.600 -0.133 0.000 0.969 53 S CA -0.289 57.829 58.200 -0.138 0.000 0.927 53 S CB -0.479 62.675 63.200 -0.077 0.000 0.806 53 S HN 0.120 nan 8.310 nan 0.000 0.489 54 E N 1.787 121.876 120.200 -0.185 0.000 2.873 54 E HA 0.178 4.528 4.350 0.000 0.000 0.232 54 E C -0.094 176.395 176.600 -0.185 0.000 1.123 54 E CA -0.161 56.145 56.400 -0.156 0.000 0.809 54 E CB 1.062 30.677 29.700 -0.142 0.000 1.366 54 E HN 0.493 nan 8.360 nan 0.000 0.400 55 T N -1.403 113.058 114.554 -0.155 0.000 3.107 55 T HA 0.038 4.389 4.350 0.000 0.000 0.249 55 T C 0.633 175.227 174.700 -0.176 0.000 1.096 55 T CA -0.263 61.736 62.100 -0.169 0.000 1.012 55 T CB 0.013 68.806 68.868 -0.125 0.000 0.977 55 T HN 0.031 nan 8.240 nan 0.000 0.527 56 N N 2.705 121.307 118.700 -0.163 0.000 2.469 56 N HA 0.299 5.040 4.740 0.000 0.000 0.253 56 N C -1.961 173.368 175.510 -0.302 0.000 0.970 56 N CA -2.406 50.536 53.050 -0.181 0.000 0.940 56 N CB 2.234 40.687 38.487 -0.057 0.000 1.128 56 N HN 0.036 nan 8.380 nan 0.000 0.503 57 P HA 0.025 nan 4.420 nan 0.000 0.233 57 P C 0.344 177.318 177.300 -0.544 0.000 1.167 57 P CA 0.581 63.312 63.100 -0.616 0.000 0.770 57 P CB 0.011 31.211 31.700 -0.833 0.000 0.837 58 F N -0.126 119.785 119.950 -0.066 0.000 2.732 58 F HA 0.303 4.830 4.527 0.000 0.000 0.303 58 F C 1.305 177.081 175.800 -0.040 0.000 1.110 58 F CA -0.287 57.682 58.000 -0.050 0.000 1.355 58 F CB -0.415 38.558 39.000 -0.045 0.000 1.081 58 F HN -0.031 nan 8.300 nan 0.000 0.565 59 Q N 0.989 120.813 119.800 0.040 0.000 2.333 59 Q HA 0.319 4.659 4.340 0.000 0.000 0.267 59 Q C -1.605 174.384 176.000 -0.018 0.000 1.012 59 Q CA -0.702 55.112 55.803 0.018 0.000 0.824 59 Q CB 1.654 30.393 28.738 0.003 0.000 1.290 59 Q HN 0.035 nan 8.270 nan 0.000 0.449 60 D N 2.778 123.176 120.400 -0.003 0.000 2.462 60 D HA 0.233 4.873 4.640 0.000 0.000 0.245 60 D C -0.373 175.922 176.300 -0.007 0.000 1.122 60 D CA -0.408 53.587 54.000 -0.009 0.000 0.864 60 D CB 0.914 41.716 40.800 0.004 0.000 1.098 60 D HN 0.578 nan 8.370 nan 0.000 0.541 61 N N 2.962 121.653 118.700 -0.015 0.000 2.412 61 N HA -0.063 4.677 4.740 0.000 0.000 0.184 61 N C 0.922 176.425 175.510 -0.012 0.000 1.101 61 N CA 0.102 53.144 53.050 -0.014 0.000 0.881 61 N CB 0.300 38.775 38.487 -0.019 0.000 0.969 61 N HN 0.541 nan 8.380 nan 0.000 0.459 62 N N 0.485 119.179 118.700 -0.009 0.000 2.508 62 N HA -0.101 4.639 4.740 0.000 0.000 0.186 62 N C 0.666 176.166 175.510 -0.017 0.000 1.034 62 N CA 1.621 54.664 53.050 -0.012 0.000 0.885 62 N CB 0.499 38.982 38.487 -0.006 0.000 1.135 62 N HN 0.117 nan 8.380 nan 0.000 0.435 63 S N -1.632 114.067 115.700 -0.001 0.000 1.450 63 S HA -0.180 4.290 4.470 0.000 0.000 0.249 63 S C 1.176 175.779 174.600 0.006 0.000 0.835 63 S CA 0.708 58.901 58.200 -0.012 0.000 1.135 63 S CB -2.208 60.957 63.200 -0.058 0.000 1.298 63 S HN 0.585 nan 8.310 nan 0.000 0.506 64 H N 2.030 121.048 119.070 -0.087 0.000 2.321 64 H HA 0.063 4.619 4.556 0.000 0.000 0.300 64 H C 2.244 177.565 175.328 -0.011 0.000 1.087 64 H CA 2.429 58.428 56.048 -0.081 0.000 1.319 64 H CB -0.905 28.802 29.762 -0.093 0.000 1.379 64 H HN 0.652 nan 8.280 nan 0.000 0.501 65 G N -0.471 108.394 108.800 0.109 0.000 2.422 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 65 G C 1.773 176.664 174.900 -0.014 0.000 1.146 65 G CA 1.240 46.367 45.100 0.046 0.000 0.769 65 G HN 0.424 nan 8.290 nan 0.000 0.547 66 T N -0.459 114.090 114.554 -0.008 0.000 2.777 66 T HA -0.089 4.261 4.350 0.000 0.000 0.266 66 T C 2.017 176.680 174.700 -0.062 0.000 1.040 66 T CA 1.138 63.218 62.100 -0.034 0.000 1.141 66 T CB -0.334 68.524 68.868 -0.017 0.000 0.868 66 T HN 0.396 nan 8.240 nan 0.000 0.444 67 H N 0.637 119.627 119.070 -0.134 0.000 2.326 67 H HA -0.005 4.551 4.556 0.000 0.000 0.301 67 H C 2.270 177.512 175.328 -0.143 0.000 1.081 67 H CA 1.308 57.281 56.048 -0.125 0.000 1.334 67 H CB -0.290 29.392 29.762 -0.133 0.000 1.385 67 H HN 0.143 nan 8.280 nan 0.000 0.504 68 V N 1.319 121.199 119.914 -0.056 0.000 2.295 68 V HA -0.272 3.848 4.120 0.000 0.000 0.246 68 V C 3.038 179.074 176.094 -0.096 0.000 1.049 68 V CA 1.636 63.882 62.300 -0.090 0.000 1.024 68 V CB -1.180 30.563 31.823 -0.134 0.000 0.648 68 V HN 0.565 nan 8.190 nan 0.000 0.447 69 A N 0.397 123.167 122.820 -0.084 0.000 1.940 69 A HA -0.125 4.195 4.320 0.000 0.000 0.219 69 A C 2.403 179.918 177.584 -0.114 0.000 1.176 69 A CA 1.994 53.986 52.037 -0.075 0.000 0.631 69 A CB -1.190 17.777 19.000 -0.056 0.000 0.814 69 A HN 0.550 nan 8.150 nan 0.000 0.446 70 G N -1.429 107.269 108.800 -0.170 0.000 2.422 70 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 70 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 70 G C 1.517 176.302 174.900 -0.191 0.000 1.140 70 G CA 1.555 46.538 45.100 -0.194 0.000 0.775 70 G HN 0.432 nan 8.290 nan 0.000 0.545 71 T N 0.798 115.213 114.554 -0.232 0.000 2.821 71 T HA -0.087 4.263 4.350 0.000 0.000 0.267 71 T C 2.581 177.148 174.700 -0.223 0.000 1.046 71 T CA 1.157 63.090 62.100 -0.278 0.000 1.139 71 T CB -0.140 68.521 68.868 -0.344 0.000 0.871 71 T HN 0.085 nan 8.240 nan 0.000 0.454 72 V N 0.817 120.644 119.914 -0.145 0.000 2.307 72 V HA 0.048 4.168 4.120 0.000 0.000 0.245 72 V C 1.980 178.040 176.094 -0.056 0.000 1.045 72 V CA 1.704 63.956 62.300 -0.080 0.000 1.024 72 V CB -0.512 31.291 31.823 -0.034 0.000 0.651 72 V HN 0.554 nan 8.190 nan 0.000 0.449 73 A N -1.428 121.353 122.820 -0.066 0.000 2.504 73 A HA 0.686 5.006 4.320 0.000 0.000 0.263 73 A C 0.620 178.167 177.584 -0.062 0.000 0.885 73 A CA 0.314 52.321 52.037 -0.050 0.000 1.086 73 A CB -0.318 18.663 19.000 -0.033 0.000 1.203 73 A HN 0.555 nan 8.150 nan 0.000 0.496 74 A N 0.606 123.380 122.820 -0.077 0.000 2.603 74 A HA 0.381 4.701 4.320 0.000 0.000 0.235 74 A C 0.460 178.017 177.584 -0.044 0.000 1.035 74 A CA 0.456 52.455 52.037 -0.063 0.000 0.755 74 A CB -0.278 18.688 19.000 -0.057 0.000 0.954 74 A HN 0.668 nan 8.150 nan 0.000 0.511 75 L N 1.681 122.888 121.223 -0.027 0.000 2.439 75 L HA 0.073 4.413 4.340 0.000 0.000 0.269 75 L C 0.870 177.719 176.870 -0.035 0.000 1.179 75 L CA -0.346 54.476 54.840 -0.031 0.000 0.828 75 L CB 0.247 42.300 42.059 -0.010 0.000 1.106 75 L HN 0.826 nan 8.230 nan 0.000 0.467 76 N N 3.209 121.873 118.700 -0.059 0.000 2.439 76 N HA 0.199 4.939 4.740 0.000 0.000 0.243 76 N C -0.909 174.578 175.510 -0.039 0.000 1.088 76 N CA -0.152 52.861 53.050 -0.061 0.000 0.940 76 N CB -0.008 38.417 38.487 -0.104 0.000 1.180 76 N HN 0.793 nan 8.380 nan 0.000 0.505 77 N N -0.450 118.237 118.700 -0.022 0.000 3.635 77 N HA 0.182 4.922 4.740 0.000 0.000 0.347 77 N C -0.765 174.739 175.510 -0.010 0.000 1.596 77 N CA -0.728 52.315 53.050 -0.013 0.000 0.778 77 N CB 0.170 38.656 38.487 -0.001 0.000 2.436 77 N HN 0.139 nan 8.380 nan 0.000 0.569 78 S N -0.523 115.174 115.700 -0.004 0.000 2.582 78 S HA 0.340 4.810 4.470 0.000 0.000 0.234 78 S C 0.527 175.122 174.600 -0.009 0.000 0.961 78 S CA -0.634 57.561 58.200 -0.008 0.000 0.953 78 S CB -1.158 62.038 63.200 -0.006 0.000 0.800 78 S HN 0.504 nan 8.310 nan 0.000 0.471 79 I N -3.753 116.816 120.570 -0.001 0.000 3.042 79 I HA 0.881 5.052 4.170 0.000 0.000 0.310 79 I C 0.696 176.783 176.117 -0.051 0.000 1.117 79 I CA -0.616 60.683 61.300 -0.002 0.000 1.003 79 I CB 1.228 39.267 38.000 0.066 0.000 1.228 79 I HN 0.255 nan 8.210 nan 0.000 0.443 80 G N 2.600 111.274 108.800 -0.211 0.000 2.574 80 G HA2 -0.158 3.802 3.960 0.000 0.000 0.286 80 G HA3 -0.158 3.802 3.960 0.000 0.000 0.286 80 G C 0.005 174.677 174.900 -0.381 0.000 1.212 80 G CA 0.749 45.471 45.100 -0.630 0.000 0.979 80 G HN 1.786 nan 8.290 nan 0.000 0.557 81 V N -2.121 117.670 119.914 -0.205 0.000 3.193 81 V HA 0.895 5.015 4.120 0.000 0.000 0.320 81 V C 0.127 176.199 176.094 -0.036 0.000 1.112 81 V CA -0.449 61.793 62.300 -0.097 0.000 1.026 81 V CB 1.710 33.503 31.823 -0.049 0.000 1.128 81 V HN 1.626 nan 8.190 nan 0.000 0.452 82 L N 1.724 122.932 121.223 -0.025 0.000 2.341 82 L HA 0.914 5.254 4.340 0.000 0.000 0.278 82 L C 0.470 177.334 176.870 -0.010 0.000 1.005 82 L CA 0.311 55.146 54.840 -0.009 0.000 0.818 82 L CB 1.068 43.142 42.059 0.026 0.000 1.259 82 L HN 1.096 nan 8.230 nan 0.000 0.418 83 G N 3.039 111.824 108.800 -0.025 0.000 2.599 83 G HA2 0.402 4.363 3.960 0.000 0.000 0.264 83 G HA3 0.402 4.363 3.960 0.000 0.000 0.264 83 G C 0.744 175.667 174.900 0.038 0.000 1.200 83 G CA -0.188 44.890 45.100 -0.037 0.000 0.896 83 G HN 0.585 nan 8.290 nan 0.000 0.536 84 V N 0.724 120.646 119.914 0.013 0.000 2.343 84 V HA 0.019 4.139 4.120 0.000 0.000 0.247 84 V C 1.960 178.175 176.094 0.201 0.000 1.051 84 V CA 2.233 64.592 62.300 0.099 0.000 1.036 84 V CB -0.535 31.302 31.823 0.023 0.000 0.654 84 V HN 0.846 nan 8.190 nan 0.000 0.451 85 A N 0.091 122.960 122.820 0.082 0.000 3.105 85 A HA 0.560 4.880 4.320 0.000 0.000 0.336 85 A C -1.602 175.969 177.584 -0.021 0.000 1.042 85 A CA -0.971 51.101 52.037 0.059 0.000 0.851 85 A CB 0.429 19.463 19.000 0.056 0.000 1.068 85 A HN 0.314 nan 8.150 nan 0.000 0.477 86 P HA -0.046 nan 4.420 nan 0.000 0.226 86 P C 0.914 178.162 177.300 -0.086 0.000 1.153 86 P CA 1.136 64.170 63.100 -0.110 0.000 0.777 86 P CB 0.329 31.917 31.700 -0.187 0.000 0.794 87 S N -1.005 114.650 115.700 -0.076 0.000 2.577 87 S HA 0.353 4.823 4.470 0.000 0.000 0.219 87 S C 1.054 175.644 174.600 -0.017 0.000 0.962 87 S CA -0.346 57.825 58.200 -0.048 0.000 0.921 87 S CB -0.211 62.962 63.200 -0.046 0.000 0.789 87 S HN 0.190 nan 8.310 nan 0.000 0.497 88 A N 1.596 124.413 122.820 -0.005 0.000 2.425 88 A HA 0.459 4.779 4.320 0.000 0.000 0.242 88 A C 0.403 177.999 177.584 0.019 0.000 1.077 88 A CA -0.179 51.874 52.037 0.026 0.000 0.781 88 A CB 0.186 19.210 19.000 0.040 0.000 1.020 88 A HN 0.245 nan 8.150 nan 0.000 0.494 89 S N 0.868 116.604 115.700 0.061 0.000 2.405 89 S HA 0.313 4.783 4.470 0.000 0.000 0.291 89 S C -0.329 174.283 174.600 0.020 0.000 1.137 89 S CA -0.230 57.987 58.200 0.029 0.000 1.061 89 S CB -0.188 63.115 63.200 0.171 0.000 1.001 89 S HN 0.534 nan 8.310 nan 0.000 0.507 90 L N 5.427 126.575 121.223 -0.125 0.000 2.276 90 L HA 0.458 4.798 4.340 0.000 0.000 0.286 90 L C -1.367 175.382 176.870 -0.203 0.000 1.061 90 L CA -0.194 54.612 54.840 -0.057 0.000 0.807 90 L CB 0.013 42.042 42.059 -0.051 0.000 1.177 90 L HN 0.509 nan 8.230 nan 0.000 0.429 91 Y N 3.831 124.199 120.300 0.112 0.000 2.328 91 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 91 Y C 0.418 176.347 175.900 0.048 0.000 0.960 91 Y CA -0.861 57.322 58.100 0.139 0.000 1.134 91 Y CB 1.708 40.318 38.460 0.250 0.000 1.166 91 Y HN 0.700 nan 8.280 nan 0.000 0.464 92 A N 3.872 126.752 122.820 0.100 0.000 2.437 92 A HA 0.513 4.833 4.320 0.000 0.000 0.303 92 A C -0.705 176.751 177.584 -0.213 0.000 1.324 92 A CA -0.412 51.597 52.037 -0.045 0.000 0.983 92 A CB -0.592 18.369 19.000 -0.065 0.000 1.142 92 A HN 0.541 nan 8.150 nan 0.000 0.541 93 V N 4.300 124.111 119.914 -0.171 0.000 2.277 93 V HA 0.176 4.296 4.120 0.000 0.000 0.269 93 V C 0.474 176.452 176.094 -0.193 0.000 1.036 93 V CA -0.488 61.640 62.300 -0.286 0.000 0.821 93 V CB 0.631 32.348 31.823 -0.176 0.000 1.052 93 V HN 0.848 nan 8.190 nan 0.000 0.462 94 K N 3.681 123.929 120.400 -0.253 0.000 2.310 94 K HA 0.347 4.667 4.320 0.000 0.000 0.290 94 K C 0.594 177.117 176.600 -0.129 0.000 1.077 94 K CA -0.105 56.075 56.287 -0.178 0.000 0.922 94 K CB 1.025 33.388 32.500 -0.229 0.000 1.057 94 K HN 0.592 nan 8.250 nan 0.000 0.479 95 V N 2.618 122.516 119.914 -0.027 0.000 3.398 95 V HA 0.314 4.434 4.120 0.000 0.000 0.298 95 V C -0.285 175.941 176.094 0.220 0.000 1.496 95 V CA -0.417 61.937 62.300 0.090 0.000 1.044 95 V CB -0.135 31.754 31.823 0.109 0.000 0.880 95 V HN 0.474 nan 8.190 nan 0.000 0.443 96 L N 1.576 122.869 121.223 0.116 0.000 2.346 96 L HA 0.909 5.249 4.340 0.000 0.000 0.274 96 L C 0.910 177.840 176.870 0.100 0.000 1.007 96 L CA -0.253 54.672 54.840 0.142 0.000 0.818 96 L CB 1.581 43.662 42.059 0.037 0.000 1.284 96 L HN 0.225 nan 8.230 nan 0.000 0.424 97 G N 0.346 109.240 108.800 0.158 0.000 2.525 97 G HA2 0.413 4.373 3.960 0.000 0.000 0.287 97 G HA3 0.413 4.373 3.960 0.000 0.000 0.287 97 G C 0.934 175.852 174.900 0.029 0.000 1.350 97 G CA 0.132 45.276 45.100 0.074 0.000 1.039 97 G HN 0.786 nan 8.290 nan 0.000 0.513 98 A N -0.261 122.566 122.820 0.012 0.000 1.978 98 A HA -0.097 4.223 4.320 0.000 0.000 0.220 98 A C 1.848 179.429 177.584 -0.005 0.000 1.170 98 A CA 2.322 54.358 52.037 -0.002 0.000 0.636 98 A CB -0.431 18.566 19.000 -0.005 0.000 0.810 98 A HN 0.643 nan 8.150 nan 0.000 0.448 99 D N -1.983 118.419 120.400 0.005 0.000 2.328 99 D HA 0.257 4.897 4.640 0.000 0.000 0.226 99 D C 1.106 177.388 176.300 -0.030 0.000 1.066 99 D CA 0.830 54.825 54.000 -0.009 0.000 0.861 99 D CB -0.724 40.077 40.800 0.001 0.000 0.912 99 D HN 0.819 nan 8.370 nan 0.000 0.521 100 G N -0.035 108.744 108.800 -0.035 0.000 2.143 100 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 100 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 100 G C 0.221 175.070 174.900 -0.084 0.000 0.981 100 G CA 0.524 45.572 45.100 -0.088 0.000 0.665 100 G HN 0.949 nan 8.290 nan 0.000 0.528 101 S N -1.156 114.529 115.700 -0.025 0.000 2.599 101 S HA 0.956 5.426 4.470 0.000 0.000 0.294 101 S C -0.052 174.562 174.600 0.023 0.000 1.094 101 S CA 0.258 58.438 58.200 -0.032 0.000 0.931 101 S CB 2.829 66.003 63.200 -0.043 0.000 1.093 101 S HN 1.864 nan 8.310 nan 0.000 0.488 102 G N 0.639 109.398 108.800 -0.068 0.000 2.704 102 G HA2 0.545 4.506 3.960 0.000 0.000 0.293 102 G HA3 0.545 4.506 3.960 0.000 0.000 0.293 102 G C -1.633 172.981 174.900 -0.477 0.000 1.421 102 G CA -0.770 44.242 45.100 -0.146 0.000 0.870 102 G HN 0.595 nan 8.290 nan 0.000 0.492 103 Q N 0.094 119.205 119.800 -1.148 0.000 2.340 103 Q HA 0.208 4.548 4.340 0.000 0.000 0.249 103 Q C 0.577 176.365 176.000 -0.354 0.000 0.957 103 Q CA -0.509 54.782 55.803 -0.854 0.000 0.882 103 Q CB 1.077 28.951 28.738 -1.439 0.000 1.235 103 Q HN 0.625 nan 8.270 nan 0.000 0.439 104 Y N 0.925 121.057 120.300 -0.280 0.000 2.193 104 Y HA -0.285 4.265 4.550 0.000 0.000 0.285 104 Y C 2.464 178.330 175.900 -0.057 0.000 1.166 104 Y CA 1.924 59.954 58.100 -0.117 0.000 1.181 104 Y CB -0.417 37.993 38.460 -0.083 0.000 0.976 104 Y HN 0.691 nan 8.280 nan 0.000 0.520 105 S N -1.460 114.284 115.700 0.074 0.000 2.402 105 S HA -0.175 4.296 4.470 0.000 0.000 0.229 105 S C 1.722 176.483 174.600 0.268 0.000 1.021 105 S CA 0.989 59.275 58.200 0.143 0.000 0.974 105 S CB -0.806 62.475 63.200 0.136 0.000 0.800 105 S HN 0.457 nan 8.310 nan 0.000 0.484 106 W N 1.414 122.737 121.300 0.038 0.000 2.381 106 W HA 0.225 4.885 4.660 0.000 0.000 0.301 106 W C 2.018 178.535 176.519 -0.002 0.000 1.205 106 W CA -0.792 56.557 57.345 0.007 0.000 1.285 106 W CB -1.416 28.038 29.460 -0.010 0.000 1.133 106 W HN 0.301 nan 8.180 nan 0.000 0.521 107 I N 0.226 120.918 120.570 0.204 0.000 2.179 107 I HA -0.284 3.886 4.170 0.000 0.000 0.242 107 I C 2.370 178.546 176.117 0.098 0.000 1.088 107 I CA 1.480 62.837 61.300 0.094 0.000 1.357 107 I CB -0.962 37.022 38.000 -0.027 0.000 1.051 107 I HN -0.171 nan 8.210 nan 0.000 0.409 108 I N 0.218 120.853 120.570 0.108 0.000 2.226 108 I HA -0.319 3.851 4.170 0.000 0.000 0.245 108 I C 2.077 178.264 176.117 0.117 0.000 1.100 108 I CA 1.646 63.009 61.300 0.105 0.000 1.374 108 I CB -0.575 37.489 38.000 0.106 0.000 1.057 108 I HN 0.319 nan 8.210 nan 0.000 0.413 109 N N 0.424 119.208 118.700 0.139 0.000 2.149 109 N HA -0.150 4.590 4.740 0.000 0.000 0.188 109 N C 1.974 177.574 175.510 0.150 0.000 1.019 109 N CA 1.112 54.244 53.050 0.136 0.000 0.857 109 N CB -0.272 38.292 38.487 0.129 0.000 0.997 109 N HN 0.422 nan 8.380 nan 0.000 0.426 110 G N 1.163 110.039 108.800 0.126 0.000 2.402 110 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 110 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 110 G C 1.476 176.486 174.900 0.184 0.000 1.162 110 G CA 0.400 45.572 45.100 0.119 0.000 0.777 110 G HN 0.177 nan 8.290 nan 0.000 0.539 111 I N 0.728 121.382 120.570 0.140 0.000 2.208 111 I HA -0.144 4.026 4.170 0.000 0.000 0.245 111 I C 2.708 178.903 176.117 0.130 0.000 1.097 111 I CA 1.081 62.458 61.300 0.127 0.000 1.363 111 I CB -0.107 37.948 38.000 0.091 0.000 1.051 111 I HN 0.113 nan 8.210 nan 0.000 0.413 112 E N -0.197 120.080 120.200 0.128 0.000 2.110 112 E HA -0.269 4.082 4.350 0.000 0.000 0.193 112 E C 1.844 178.514 176.600 0.116 0.000 0.988 112 E CA 1.319 57.778 56.400 0.098 0.000 0.804 112 E CB -0.358 29.395 29.700 0.090 0.000 0.745 112 E HN 0.651 nan 8.360 nan 0.000 0.458 113 W N 1.659 122.959 121.300 -0.001 0.000 2.388 113 W HA -0.141 4.519 4.660 0.000 0.000 0.294 113 W C 2.381 178.882 176.519 -0.031 0.000 1.212 113 W CA 2.144 59.482 57.345 -0.012 0.000 1.271 113 W CB -0.088 29.367 29.460 -0.009 0.000 1.126 113 W HN 0.048 nan 8.180 nan 0.000 0.535 114 A N 0.263 123.261 122.820 0.296 0.000 1.930 114 A HA -0.149 4.171 4.320 0.000 0.000 0.217 114 A C 1.924 179.449 177.584 -0.098 0.000 1.175 114 A CA 1.818 53.930 52.037 0.125 0.000 0.627 114 A CB -0.892 18.231 19.000 0.204 0.000 0.815 114 A HN 0.392 nan 8.150 nan 0.000 0.443 115 I N -0.283 120.255 120.570 -0.053 0.000 2.202 115 I HA -0.236 3.934 4.170 0.000 0.000 0.242 115 I C 2.939 178.964 176.117 -0.153 0.000 1.091 115 I CA 1.065 62.319 61.300 -0.078 0.000 1.368 115 I CB -0.323 37.656 38.000 -0.035 0.000 1.058 115 I HN 0.329 nan 8.210 nan 0.000 0.410 116 A N 0.491 123.193 122.820 -0.196 0.000 1.972 116 A HA -0.150 4.171 4.320 0.000 0.000 0.219 116 A C 1.829 179.208 177.584 -0.342 0.000 1.169 116 A CA 1.500 53.398 52.037 -0.232 0.000 0.635 116 A CB -0.556 18.307 19.000 -0.229 0.000 0.810 116 A HN 0.455 nan 8.150 nan 0.000 0.446 117 N N -0.010 118.363 118.700 -0.545 0.000 2.314 117 N HA -0.016 4.724 4.740 0.000 0.000 0.200 117 N C -0.155 175.103 175.510 -0.421 0.000 1.135 117 N CA 0.219 52.891 53.050 -0.629 0.000 0.835 117 N CB -0.320 37.429 38.487 -1.230 0.000 0.989 117 N HN 0.623 nan 8.380 nan 0.000 0.478 118 N N 0.829 119.361 118.700 -0.279 0.000 2.735 118 N HA -0.145 4.595 4.740 0.000 0.000 0.248 118 N C -0.535 174.875 175.510 -0.166 0.000 1.083 118 N CA -0.002 52.943 53.050 -0.176 0.000 0.703 118 N CB -0.437 37.965 38.487 -0.140 0.000 1.005 118 N HN 0.151 nan 8.380 nan 0.000 0.550 119 M N 0.487 119.978 119.600 -0.182 0.000 2.249 119 M HA -0.015 4.465 4.480 0.000 0.000 0.340 119 M C 1.336 177.614 176.300 -0.037 0.000 1.166 119 M CA 0.752 55.984 55.300 -0.114 0.000 1.115 119 M CB 0.252 32.820 32.600 -0.054 0.000 1.606 119 M HN 0.090 nan 8.290 nan 0.000 0.448 120 D N 1.180 121.581 120.400 0.001 0.000 2.240 120 D HA 0.096 4.736 4.640 0.000 0.000 0.206 120 D C 0.124 176.452 176.300 0.047 0.000 0.963 120 D CA 0.979 54.996 54.000 0.028 0.000 0.863 120 D CB 0.628 41.454 40.800 0.043 0.000 0.973 120 D HN 0.297 nan 8.370 nan 0.000 0.501 121 V N 1.213 121.163 119.914 0.060 0.000 2.888 121 V HA 0.383 4.503 4.120 0.000 0.000 0.309 121 V C -0.494 175.649 176.094 0.082 0.000 1.114 121 V CA -0.761 61.582 62.300 0.072 0.000 0.940 121 V CB 2.983 34.854 31.823 0.079 0.000 1.021 121 V HN -0.134 nan 8.190 nan 0.000 0.426 122 I N 3.175 123.793 120.570 0.080 0.000 2.433 122 I HA 0.448 4.618 4.170 0.000 0.000 0.292 122 I C -0.440 175.727 176.117 0.084 0.000 1.001 122 I CA -0.392 60.962 61.300 0.089 0.000 1.119 122 I CB 1.955 40.007 38.000 0.086 0.000 1.289 122 I HN 0.699 nan 8.210 nan 0.000 0.438 123 N N 6.826 125.577 118.700 0.085 0.000 2.392 123 N HA 0.536 5.276 4.740 0.000 0.000 0.283 123 N C -1.230 174.326 175.510 0.077 0.000 1.003 123 N CA -0.442 52.654 53.050 0.076 0.000 0.892 123 N CB 1.130 39.658 38.487 0.068 0.000 1.193 123 N HN 0.487 nan 8.380 nan 0.000 0.487 124 M N 2.439 122.084 119.600 0.074 0.000 2.016 124 M HA 0.221 4.701 4.480 0.000 0.000 0.315 124 M C -0.462 175.884 176.300 0.077 0.000 0.930 124 M CA -0.407 54.935 55.300 0.071 0.000 0.899 124 M CB 1.310 33.946 32.600 0.059 0.000 1.401 124 M HN 0.434 nan 8.290 nan 0.000 0.386 125 S N 4.554 120.321 115.700 0.112 0.000 3.983 125 S HA 0.419 4.889 4.470 0.000 0.000 0.194 125 S C -0.521 174.164 174.600 0.140 0.000 1.464 125 S CA -0.449 57.845 58.200 0.157 0.000 1.021 125 S CB -0.933 62.396 63.200 0.214 0.000 1.424 125 S HN 0.543 nan 8.310 nan 0.000 0.473 126 L N -2.412 118.841 121.223 0.050 0.000 2.775 126 L HA 1.072 5.412 4.340 0.000 0.000 0.263 126 L C -0.315 176.536 176.870 -0.032 0.000 1.017 126 L CA -0.758 54.071 54.840 -0.019 0.000 0.891 126 L CB 0.838 42.874 42.059 -0.040 0.000 1.482 126 L HN 0.175 nan 8.230 nan 0.000 0.410 127 G N -1.752 107.010 108.800 -0.063 0.000 2.321 127 G HA2 0.697 4.657 3.960 0.000 0.000 0.296 127 G HA3 0.697 4.657 3.960 0.000 0.000 0.296 127 G C -1.381 173.488 174.900 -0.052 0.000 1.287 127 G CA 0.013 45.076 45.100 -0.063 0.000 0.846 127 G HN 1.350 nan 8.290 nan 0.000 0.508 128 G N -1.394 107.412 108.800 0.011 0.000 2.695 128 G HA2 0.733 4.693 3.960 0.000 0.000 0.290 128 G HA3 0.733 4.693 3.960 0.000 0.000 0.290 128 G C -2.095 172.915 174.900 0.183 0.000 1.410 128 G CA -0.581 44.575 45.100 0.093 0.000 0.844 128 G HN 0.459 nan 8.290 nan 0.000 0.478 129 P HA 0.124 nan 4.420 nan 0.000 0.231 129 P C 0.548 178.025 177.300 0.295 0.000 1.168 129 P CA 0.444 63.651 63.100 0.178 0.000 0.779 129 P CB 0.563 32.320 31.700 0.095 0.000 0.844 130 S N -0.757 115.066 115.700 0.205 0.000 2.532 130 S HA 0.643 5.113 4.470 0.000 0.000 0.301 130 S C 0.516 174.950 174.600 -0.276 0.000 1.083 130 S CA -0.585 57.590 58.200 -0.042 0.000 1.025 130 S CB 1.963 65.118 63.200 -0.075 0.000 1.056 130 S HN 0.098 nan 8.310 nan 0.000 0.494 131 G N 1.124 109.315 108.800 -1.016 0.000 2.543 131 G HA2 0.685 4.645 3.960 0.000 0.000 0.267 131 G HA3 0.685 4.645 3.960 0.000 0.000 0.267 131 G C -0.514 174.302 174.900 -0.141 0.000 1.406 131 G CA -0.449 44.280 45.100 -0.618 0.000 1.048 131 G HN 0.956 nan 8.290 nan 0.000 0.548 132 S N -2.911 112.830 115.700 0.069 0.000 2.556 132 S HA 0.590 5.060 4.470 0.000 0.000 0.271 132 S C 0.829 175.453 174.600 0.040 0.000 1.135 132 S CA 0.354 58.556 58.200 0.002 0.000 0.858 132 S CB 1.455 64.643 63.200 -0.020 0.000 1.114 132 S HN 1.461 nan 8.310 nan 0.000 0.468 133 A N 1.717 124.531 122.820 -0.011 0.000 1.940 133 A HA 0.220 4.540 4.320 0.000 0.000 0.219 133 A C 2.252 179.816 177.584 -0.033 0.000 1.176 133 A CA 2.003 54.023 52.037 -0.028 0.000 0.631 133 A CB -1.483 17.499 19.000 -0.029 0.000 0.814 133 A HN 1.570 nan 8.150 nan 0.000 0.446 134 A N -0.638 122.182 122.820 0.000 0.000 1.930 134 A HA 0.042 4.362 4.320 0.000 0.000 0.217 134 A C 2.108 179.710 177.584 0.030 0.000 1.175 134 A CA 1.597 53.643 52.037 0.015 0.000 0.627 134 A CB -0.519 18.502 19.000 0.035 0.000 0.815 134 A HN 0.679 nan 8.150 nan 0.000 0.443 135 L N 0.017 121.291 121.223 0.084 0.000 2.027 135 L HA -0.088 4.252 4.340 0.000 0.000 0.206 135 L C 2.268 179.116 176.870 -0.036 0.000 1.074 135 L CA 2.630 57.538 54.840 0.113 0.000 0.745 135 L CB -0.564 41.660 42.059 0.274 0.000 0.898 135 L HN 0.434 nan 8.230 nan 0.000 0.433 136 K N -0.515 119.735 120.400 -0.251 0.000 2.032 136 K HA -0.205 4.115 4.320 0.000 0.000 0.209 136 K C 2.021 178.423 176.600 -0.331 0.000 1.048 136 K CA 1.528 57.385 56.287 -0.717 0.000 0.927 136 K CB -0.344 31.659 32.500 -0.828 0.000 0.712 136 K HN 0.458 nan 8.250 nan 0.000 0.441 137 A N 0.932 123.648 122.820 -0.173 0.000 1.917 137 A HA -0.178 4.142 4.320 0.000 0.000 0.219 137 A C 2.313 179.859 177.584 -0.063 0.000 1.182 137 A CA 2.128 54.107 52.037 -0.096 0.000 0.633 137 A CB -0.860 18.108 19.000 -0.053 0.000 0.819 137 A HN 0.530 nan 8.150 nan 0.000 0.448 138 A N -0.196 122.600 122.820 -0.040 0.000 1.873 138 A HA 0.032 4.352 4.320 0.000 0.000 0.215 138 A C 2.330 179.913 177.584 -0.001 0.000 1.186 138 A CA 2.138 54.175 52.037 -0.002 0.000 0.616 138 A CB -1.223 17.795 19.000 0.031 0.000 0.823 138 A HN 1.143 nan 8.150 nan 0.000 0.442 139 V N -1.878 118.028 119.914 -0.012 0.000 2.515 139 V HA -0.165 3.955 4.120 0.000 0.000 0.250 139 V C 1.704 177.793 176.094 -0.007 0.000 1.058 139 V CA 2.355 64.664 62.300 0.015 0.000 1.064 139 V CB -0.923 30.942 31.823 0.070 0.000 0.675 139 V HN 0.345 nan 8.190 nan 0.000 0.461 140 D N 0.678 121.046 120.400 -0.053 0.000 2.117 140 D HA -0.110 4.530 4.640 0.000 0.000 0.198 140 D C 2.110 178.398 176.300 -0.020 0.000 0.982 140 D CA 1.766 55.741 54.000 -0.041 0.000 0.828 140 D CB -0.248 40.510 40.800 -0.071 0.000 0.967 140 D HN 0.570 nan 8.370 nan 0.000 0.464 141 K N 0.721 121.109 120.400 -0.021 0.000 2.032 141 K HA -0.142 4.178 4.320 0.000 0.000 0.209 141 K C 2.000 178.598 176.600 -0.003 0.000 1.048 141 K CA 1.359 57.639 56.287 -0.011 0.000 0.927 141 K CB -0.067 32.427 32.500 -0.010 0.000 0.712 141 K HN 0.024 nan 8.250 nan 0.000 0.441 142 A N 0.731 123.555 122.820 0.006 0.000 1.883 142 A HA -0.145 4.175 4.320 0.000 0.000 0.217 142 A C 2.271 179.863 177.584 0.014 0.000 1.186 142 A CA 1.901 53.945 52.037 0.013 0.000 0.624 142 A CB -0.764 18.253 19.000 0.029 0.000 0.822 142 A HN 0.200 nan 8.150 nan 0.000 0.444 143 V N -0.273 119.652 119.914 0.017 0.000 2.358 143 V HA -0.220 3.900 4.120 0.000 0.000 0.246 143 V C 3.037 179.138 176.094 0.012 0.000 1.047 143 V CA 1.863 64.174 62.300 0.020 0.000 1.035 143 V CB -1.167 30.671 31.823 0.024 0.000 0.658 143 V HN 0.628 nan 8.190 nan 0.000 0.452 144 A N 0.539 123.362 122.820 0.004 0.000 1.972 144 A HA -0.195 4.125 4.320 0.000 0.000 0.219 144 A C 2.455 180.039 177.584 -0.001 0.000 1.169 144 A CA 2.066 54.103 52.037 0.000 0.000 0.635 144 A CB -0.627 18.370 19.000 -0.005 0.000 0.810 144 A HN 0.690 nan 8.150 nan 0.000 0.446 145 S N -1.981 113.717 115.700 -0.002 0.000 2.561 145 S HA 0.349 4.820 4.470 0.000 0.000 0.225 145 S C 1.348 175.948 174.600 -0.001 0.000 0.977 145 S CA 1.197 59.393 58.200 -0.006 0.000 0.926 145 S CB -0.198 62.993 63.200 -0.015 0.000 0.769 145 S HN 1.906 nan 8.310 nan 0.000 0.533 146 G N -0.173 108.631 108.800 0.008 0.000 2.168 146 G HA2 -0.181 3.779 3.960 0.000 0.000 0.197 146 G HA3 -0.181 3.779 3.960 0.000 0.000 0.197 146 G C -0.095 174.820 174.900 0.025 0.000 0.997 146 G CA -0.182 44.929 45.100 0.017 0.000 0.658 146 G HN 0.627 nan 8.290 nan 0.000 0.513 147 V N 1.733 121.660 119.914 0.022 0.000 2.530 147 V HA 0.437 4.557 4.120 0.000 0.000 0.282 147 V C 1.167 177.287 176.094 0.043 0.000 1.048 147 V CA -0.578 61.740 62.300 0.030 0.000 0.997 147 V CB 1.716 33.555 31.823 0.026 0.000 0.987 147 V HN 0.262 nan 8.190 nan 0.000 0.477 148 V N 6.347 126.293 119.914 0.054 0.000 2.446 148 V HA 0.134 4.254 4.120 0.000 0.000 0.276 148 V C 0.172 176.303 176.094 0.063 0.000 1.030 148 V CA -0.038 62.299 62.300 0.061 0.000 1.033 148 V CB 1.003 32.870 31.823 0.072 0.000 0.993 148 V HN 0.605 nan 8.190 nan 0.000 0.477 149 V N 6.512 126.463 119.914 0.062 0.000 2.357 149 V HA 0.483 4.603 4.120 0.000 0.000 0.284 149 V C -0.092 176.044 176.094 0.069 0.000 1.018 149 V CA -0.439 61.901 62.300 0.067 0.000 0.841 149 V CB 1.720 33.584 31.823 0.069 0.000 0.991 149 V HN 0.614 nan 8.190 nan 0.000 0.437 150 V N 3.585 123.541 119.914 0.070 0.000 2.680 150 V HA 0.975 5.095 4.120 0.000 0.000 0.309 150 V C 0.120 176.253 176.094 0.065 0.000 1.052 150 V CA -0.438 61.901 62.300 0.066 0.000 0.908 150 V CB 1.786 33.651 31.823 0.069 0.000 1.001 150 V HN 1.029 nan 8.190 nan 0.000 0.431 151 A N 2.612 125.466 122.820 0.056 0.000 2.572 151 A HA 0.934 5.254 4.320 0.000 0.000 0.295 151 A C -0.242 177.367 177.584 0.042 0.000 1.072 151 A CA -0.285 51.782 52.037 0.050 0.000 0.691 151 A CB 1.561 20.586 19.000 0.042 0.000 1.291 151 A HN 1.592 nan 8.150 nan 0.000 0.404 152 A N 0.439 123.288 122.820 0.048 0.000 2.511 152 A HA 0.507 4.827 4.320 0.000 0.000 0.242 152 A C 1.387 178.977 177.584 0.011 0.000 1.069 152 A CA 0.470 52.536 52.037 0.049 0.000 0.763 152 A CB -0.100 18.942 19.000 0.069 0.000 1.001 152 A HN 2.203 nan 8.150 nan 0.000 0.498 153 A N 2.251 125.073 122.820 0.004 0.000 1.969 153 A HA 0.445 4.765 4.320 0.000 0.000 0.218 153 A C 1.452 179.008 177.584 -0.047 0.000 1.169 153 A CA 1.710 53.721 52.037 -0.043 0.000 0.635 153 A CB -0.733 18.233 19.000 -0.057 0.000 0.810 153 A HN 2.799 nan 8.150 nan 0.000 0.445 154 G N -1.963 106.840 108.800 0.004 0.000 2.362 154 G HA2 0.138 4.098 3.960 0.000 0.000 0.656 154 G HA3 0.138 4.098 3.960 0.000 0.000 0.656 154 G C -0.987 173.958 174.900 0.074 0.000 1.376 154 G CA -0.262 44.843 45.100 0.009 0.000 0.971 154 G HN 0.180 nan 8.290 nan 0.000 0.636 155 N N -0.003 118.745 118.700 0.079 0.000 2.535 155 N HA 0.291 5.031 4.740 0.000 0.000 0.294 155 N C 0.459 176.046 175.510 0.128 0.000 1.408 155 N CA -0.162 52.991 53.050 0.172 0.000 0.927 155 N CB 1.348 39.846 38.487 0.018 0.000 1.276 155 N HN 0.502 nan 8.380 nan 0.000 0.505 156 E N 0.081 120.327 120.200 0.077 0.000 2.444 156 E HA 0.269 4.619 4.350 0.000 0.000 0.191 156 E C 1.334 177.967 176.600 0.055 0.000 1.041 156 E CA -0.242 56.187 56.400 0.049 0.000 0.883 156 E CB 0.039 29.747 29.700 0.015 0.000 1.024 156 E HN 0.427 nan 8.360 nan 0.000 0.470 157 G N 0.937 109.782 108.800 0.076 0.000 2.594 157 G HA2 -0.344 3.616 3.960 0.000 0.000 0.297 157 G HA3 -0.344 3.616 3.960 0.000 0.000 0.297 157 G C 0.384 175.313 174.900 0.048 0.000 1.273 157 G CA 0.575 45.713 45.100 0.063 0.000 0.974 157 G HN 0.456 nan 8.290 nan 0.000 0.552 158 T N -3.391 111.212 114.554 0.082 0.000 2.945 158 T HA 0.685 5.035 4.350 0.000 0.000 0.286 158 T C 0.008 174.768 174.700 0.099 0.000 1.025 158 T CA 0.514 62.687 62.100 0.122 0.000 1.039 158 T CB 2.102 71.096 68.868 0.211 0.000 1.068 158 T HN 1.758 nan 8.240 nan 0.000 0.497 159 S N 0.926 116.693 115.700 0.112 0.000 2.386 159 S HA 0.559 5.029 4.470 0.000 0.000 0.152 159 S C 0.849 175.504 174.600 0.091 0.000 1.511 159 S CA 0.240 58.490 58.200 0.083 0.000 1.246 159 S CB -0.807 62.429 63.200 0.061 0.000 1.338 159 S HN 1.745 nan 8.310 nan 0.000 0.409 160 G N 3.164 112.016 108.800 0.087 0.000 2.622 160 G HA2 -0.298 3.662 3.960 0.000 0.000 0.307 160 G HA3 -0.298 3.662 3.960 0.000 0.000 0.307 160 G C 0.819 175.752 174.900 0.055 0.000 1.226 160 G CA 0.595 45.731 45.100 0.060 0.000 0.997 160 G HN 1.088 nan 8.290 nan 0.000 0.551 161 S N 0.803 116.505 115.700 0.004 0.000 2.577 161 S HA 0.458 4.928 4.470 0.000 0.000 0.219 161 S C 0.869 175.513 174.600 0.074 0.000 0.962 161 S CA 0.696 58.847 58.200 -0.081 0.000 0.921 161 S CB 0.339 63.459 63.200 -0.132 0.000 0.789 161 S HN 0.705 nan 8.310 nan 0.000 0.497 162 S N 2.042 117.825 115.700 0.137 0.000 2.584 162 S HA 0.294 4.764 4.470 0.000 0.000 0.273 162 S C 0.321 175.032 174.600 0.186 0.000 1.311 162 S CA -0.429 57.853 58.200 0.136 0.000 1.034 162 S CB 1.272 64.518 63.200 0.077 0.000 0.939 162 S HN 0.344 nan 8.310 nan 0.000 0.513 163 S N 1.304 117.063 115.700 0.099 0.000 2.549 163 S HA 0.180 4.650 4.470 0.000 0.000 0.283 163 S C 1.055 175.613 174.600 -0.071 0.000 1.320 163 S CA -0.132 58.038 58.200 -0.050 0.000 1.058 163 S CB 0.155 63.309 63.200 -0.077 0.000 0.882 163 S HN 0.861 nan 8.310 nan 0.000 0.498 164 T N 1.546 116.019 114.554 -0.135 0.000 3.182 164 T HA 0.277 4.627 4.350 0.000 0.000 0.277 164 T C 0.028 174.646 174.700 -0.137 0.000 1.013 164 T CA -0.380 61.661 62.100 -0.098 0.000 0.900 164 T CB -0.217 68.615 68.868 -0.060 0.000 1.098 164 T HN 0.318 nan 8.240 nan 0.000 0.543 165 V N 2.377 122.172 119.914 -0.200 0.000 2.521 165 V HA 0.562 4.682 4.120 0.000 0.000 0.286 165 V C 1.356 177.271 176.094 -0.298 0.000 1.034 165 V CA -0.080 62.082 62.300 -0.230 0.000 1.045 165 V CB 0.535 32.202 31.823 -0.260 0.000 0.974 165 V HN 0.646 nan 8.190 nan 0.000 0.480 166 G N 3.556 112.207 108.800 -0.247 0.000 2.537 166 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 166 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 166 G C -1.293 173.349 174.900 -0.430 0.000 1.310 166 G CA -0.452 44.492 45.100 -0.259 0.000 1.027 166 G HN 0.514 nan 8.290 nan 0.000 0.505 167 Y N -0.209 120.001 120.300 -0.151 0.000 2.361 167 Y HA 0.362 4.912 4.550 0.000 0.000 0.332 167 Y C -1.147 174.676 175.900 -0.127 0.000 1.101 167 Y CA -1.943 56.017 58.100 -0.233 0.000 1.137 167 Y CB 2.594 40.931 38.460 -0.206 0.000 1.207 167 Y HN 0.309 nan 8.280 nan 0.000 0.463 168 P HA 0.031 nan 4.420 nan 0.000 0.249 168 P C 1.148 178.431 177.300 -0.028 0.000 1.229 168 P CA 0.713 63.879 63.100 0.110 0.000 0.788 168 P CB 0.268 32.130 31.700 0.270 0.000 1.072 169 G N 1.606 110.343 108.800 -0.105 0.000 2.469 169 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 169 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 169 G C 1.655 176.435 174.900 -0.200 0.000 1.136 169 G CA 0.573 45.605 45.100 -0.114 0.000 0.759 169 G HN 0.301 nan 8.290 nan 0.000 0.562 170 K N -0.713 119.414 120.400 -0.454 0.000 2.362 170 K HA 0.005 4.325 4.320 0.000 0.000 0.200 170 K C -0.113 176.311 176.600 -0.294 0.000 1.046 170 K CA -0.195 55.789 56.287 -0.504 0.000 0.952 170 K CB -0.118 31.766 32.500 -1.026 0.000 0.753 170 K HN 0.326 nan 8.250 nan 0.000 0.466 171 Y N 0.939 121.223 120.300 -0.027 0.000 2.425 171 Y HA 0.065 4.615 4.550 0.000 0.000 0.331 171 Y C -1.568 174.346 175.900 0.022 0.000 1.157 171 Y CA -2.508 55.625 58.100 0.055 0.000 1.372 171 Y CB 0.336 38.859 38.460 0.105 0.000 1.253 171 Y HN 0.039 nan 8.280 nan 0.000 0.536 172 P HA -0.194 nan 4.420 nan 0.000 0.218 172 P C 1.335 178.691 177.300 0.094 0.000 1.148 172 P CA 2.182 65.347 63.100 0.108 0.000 0.822 172 P CB 0.144 31.897 31.700 0.089 0.000 0.784 173 S N -2.146 113.621 115.700 0.112 0.000 2.507 173 S HA -0.001 4.469 4.470 0.000 0.000 0.235 173 S C 0.812 175.463 174.600 0.084 0.000 0.988 173 S CA 0.304 58.551 58.200 0.078 0.000 0.944 173 S CB -0.900 62.333 63.200 0.054 0.000 0.762 173 S HN -0.102 nan 8.310 nan 0.000 0.526 174 V N 2.219 122.198 119.914 0.109 0.000 2.435 174 V HA 0.414 4.534 4.120 0.000 0.000 0.290 174 V C -0.072 176.058 176.094 0.060 0.000 1.030 174 V CA -0.969 61.388 62.300 0.095 0.000 0.881 174 V CB 1.507 33.407 31.823 0.128 0.000 0.983 174 V HN 0.373 nan 8.190 nan 0.000 0.445 175 I N 4.423 125.024 120.570 0.053 0.000 2.421 175 I HA 0.337 4.507 4.170 0.000 0.000 0.291 175 I C 0.811 176.945 176.117 0.029 0.000 1.089 175 I CA 0.274 61.598 61.300 0.040 0.000 1.354 175 I CB 0.822 38.850 38.000 0.047 0.000 1.413 175 I HN 0.706 nan 8.210 nan 0.000 0.513 176 A N 7.303 130.126 122.820 0.006 0.000 2.309 176 A HA 0.600 4.921 4.320 0.000 0.000 0.290 176 A C -0.298 177.283 177.584 -0.005 0.000 1.206 176 A CA -0.391 51.637 52.037 -0.016 0.000 0.850 176 A CB 0.478 19.442 19.000 -0.061 0.000 1.118 176 A HN 0.486 nan 8.150 nan 0.000 0.523 177 V N 3.230 123.151 119.914 0.012 0.000 2.384 177 V HA 0.619 4.739 4.120 0.000 0.000 0.287 177 V C 0.979 177.088 176.094 0.024 0.000 1.020 177 V CA -0.089 62.228 62.300 0.029 0.000 0.850 177 V CB 1.233 33.091 31.823 0.058 0.000 0.987 177 V HN 1.087 nan 8.190 nan 0.000 0.436 178 G N 2.893 111.698 108.800 0.008 0.000 2.535 178 G HA2 0.716 4.676 3.960 0.000 0.000 0.303 178 G HA3 0.716 4.676 3.960 0.000 0.000 0.303 178 G C -0.509 174.400 174.900 0.016 0.000 1.237 178 G CA -0.265 44.831 45.100 -0.006 0.000 0.986 178 G HN 1.082 nan 8.290 nan 0.000 0.494 179 A N -0.698 122.116 122.820 -0.011 0.000 2.331 179 A HA 0.732 5.052 4.320 0.000 0.000 0.320 179 A C -0.070 177.479 177.584 -0.059 0.000 1.138 179 A CA -0.428 51.614 52.037 0.009 0.000 0.790 179 A CB 1.337 20.395 19.000 0.098 0.000 1.206 179 A HN 1.809 nan 8.150 nan 0.000 0.470 180 V N 0.074 119.993 119.914 0.008 0.000 3.113 180 V HA 0.864 4.984 4.120 0.000 0.000 0.316 180 V C -0.367 175.773 176.094 0.078 0.000 1.125 180 V CA -0.691 61.631 62.300 0.037 0.000 1.026 180 V CB 1.744 33.632 31.823 0.108 0.000 1.080 180 V HN 0.936 nan 8.190 nan 0.000 0.444 181 D N 0.533 120.977 120.400 0.074 0.000 2.567 181 D HA 0.327 4.967 4.640 0.000 0.000 0.275 181 D C 1.278 177.620 176.300 0.069 0.000 1.195 181 D CA 0.161 54.220 54.000 0.099 0.000 1.087 181 D CB 0.581 41.392 40.800 0.017 0.000 1.165 181 D HN 0.758 nan 8.370 nan 0.000 0.609 182 S N -1.565 114.031 115.700 -0.175 0.000 2.515 182 S HA -0.043 4.427 4.470 0.000 0.000 0.231 182 S C 1.074 175.599 174.600 -0.126 0.000 0.987 182 S CA 0.315 58.312 58.200 -0.339 0.000 0.936 182 S CB -0.570 62.091 63.200 -0.898 0.000 0.766 182 S HN 0.332 nan 8.310 nan 0.000 0.528 183 S N 2.071 117.726 115.700 -0.076 0.000 2.572 183 S HA 0.286 4.756 4.470 0.000 0.000 0.228 183 S C 0.159 174.756 174.600 -0.006 0.000 0.963 183 S CA -0.399 57.777 58.200 -0.040 0.000 0.939 183 S CB -0.254 62.920 63.200 -0.042 0.000 0.804 183 S HN 0.524 nan 8.310 nan 0.000 0.480 184 N N 1.590 120.305 118.700 0.025 0.000 2.753 184 N HA -0.134 4.606 4.740 0.000 0.000 0.251 184 N C -0.579 174.995 175.510 0.106 0.000 1.097 184 N CA 0.808 53.891 53.050 0.056 0.000 0.786 184 N CB -0.857 37.637 38.487 0.012 0.000 1.137 184 N HN 0.483 nan 8.380 nan 0.000 0.566 185 Q N 0.618 120.473 119.800 0.091 0.000 2.293 185 Q HA 0.153 4.493 4.340 0.000 0.000 0.251 185 Q C 0.790 176.865 176.000 0.124 0.000 0.930 185 Q CA -0.284 55.606 55.803 0.144 0.000 0.893 185 Q CB 1.319 30.088 28.738 0.051 0.000 1.215 185 Q HN 0.254 nan 8.270 nan 0.000 0.425 186 R N 1.071 121.642 120.500 0.119 0.000 2.538 186 R HA 0.163 4.503 4.340 0.000 0.000 0.282 186 R C -0.444 175.718 176.300 -0.230 0.000 1.009 186 R CA -0.007 55.967 56.100 -0.210 0.000 1.063 186 R CB 0.367 30.329 30.300 -0.563 0.000 0.945 186 R HN 0.665 nan 8.270 nan 0.000 0.414 187 A N 3.345 125.951 122.820 -0.358 0.000 2.498 187 A HA 0.050 4.370 4.320 0.000 0.000 0.239 187 A C 1.397 178.637 177.584 -0.573 0.000 1.068 187 A CA 0.343 52.030 52.037 -0.583 0.000 0.766 187 A CB 0.423 18.675 19.000 -1.246 0.000 1.003 187 A HN 1.028 nan 8.150 nan 0.000 0.497 188 S N 1.707 117.183 115.700 -0.374 0.000 2.400 188 S HA -0.227 4.243 4.470 0.000 0.000 0.232 188 S C 1.335 175.858 174.600 -0.127 0.000 1.025 188 S CA 1.845 59.940 58.200 -0.176 0.000 0.993 188 S CB -0.815 62.361 63.200 -0.041 0.000 0.808 188 S HN 1.189 nan 8.310 nan 0.000 0.478 189 F N 2.039 121.990 119.950 0.002 0.000 2.661 189 F HA 0.433 4.960 4.527 0.000 0.000 0.298 189 F C 1.019 176.811 175.800 -0.013 0.000 1.137 189 F CA -0.366 57.635 58.000 0.002 0.000 1.454 189 F CB -1.110 37.896 39.000 0.010 0.000 1.103 189 F HN 0.125 nan 8.300 nan 0.000 0.577 190 S N 1.350 116.899 115.700 -0.251 0.000 2.516 190 S HA 0.164 4.634 4.470 0.000 0.000 0.282 190 S C 0.540 175.110 174.600 -0.049 0.000 1.286 190 S CA -0.463 57.679 58.200 -0.095 0.000 1.066 190 S CB -0.068 62.976 63.200 -0.259 0.000 0.884 190 S HN 0.380 nan 8.310 nan 0.000 0.491 191 S N 2.705 118.396 115.700 -0.014 0.000 2.566 191 S HA 0.296 4.766 4.470 0.000 0.000 0.280 191 S C 0.128 174.606 174.600 -0.204 0.000 1.343 191 S CA -0.165 57.982 58.200 -0.088 0.000 1.036 191 S CB 0.561 63.710 63.200 -0.084 0.000 0.866 191 S HN 0.867 nan 8.310 nan 0.000 0.526 192 V N -1.005 118.715 119.914 -0.323 0.000 3.074 192 V HA 1.098 5.218 4.120 0.000 0.000 0.314 192 V C 0.122 175.694 176.094 -0.869 0.000 1.117 192 V CA -0.040 61.864 62.300 -0.660 0.000 1.014 192 V CB 1.247 32.582 31.823 -0.813 0.000 1.057 192 V HN 1.306 nan 8.190 nan 0.000 0.438 193 G N 1.475 109.484 108.800 -1.319 0.000 2.339 193 G HA2 0.267 4.227 3.960 0.000 0.000 0.381 193 G HA3 0.267 4.227 3.960 0.000 0.000 0.381 193 G C -2.727 171.925 174.900 -0.414 0.000 1.400 193 G CA 0.032 44.607 45.100 -0.876 0.000 1.002 193 G HN 0.662 nan 8.290 nan 0.000 0.633 194 P HA 0.021 nan 4.420 nan 0.000 0.226 194 P C 0.958 178.219 177.300 -0.065 0.000 1.153 194 P CA 1.219 64.303 63.100 -0.025 0.000 0.777 194 P CB 0.224 31.948 31.700 0.040 0.000 0.794 195 E N -0.451 119.683 120.200 -0.109 0.000 2.427 195 E HA 0.056 4.406 4.350 0.000 0.000 0.196 195 E C 0.827 177.363 176.600 -0.107 0.000 1.028 195 E CA -0.060 56.279 56.400 -0.101 0.000 0.864 195 E CB -0.541 29.076 29.700 -0.139 0.000 0.813 195 E HN 0.273 nan 8.360 nan 0.000 0.514 196 L N 1.691 122.828 121.223 -0.143 0.000 2.513 196 L HA -0.072 4.268 4.340 0.000 0.000 0.272 196 L C 1.029 177.867 176.870 -0.053 0.000 1.187 196 L CA 0.087 54.857 54.840 -0.116 0.000 0.895 196 L CB 0.585 42.546 42.059 -0.162 0.000 1.147 196 L HN 0.105 nan 8.230 nan 0.000 0.483 197 D N 2.238 122.622 120.400 -0.027 0.000 2.468 197 D HA 0.071 4.711 4.640 0.000 0.000 0.243 197 D C 0.067 176.380 176.300 0.021 0.000 0.994 197 D CA 0.839 54.840 54.000 0.001 0.000 0.932 197 D CB 0.675 41.480 40.800 0.009 0.000 1.078 197 D HN 0.236 nan 8.370 nan 0.000 0.473 198 V N -2.284 117.646 119.914 0.027 0.000 3.181 198 V HA 0.653 4.773 4.120 0.000 0.000 0.308 198 V C -0.650 175.471 176.094 0.046 0.000 1.214 198 V CA -1.048 61.279 62.300 0.045 0.000 1.053 198 V CB 2.175 34.026 31.823 0.048 0.000 1.069 198 V HN -0.084 nan 8.190 nan 0.000 0.441 199 M N 1.280 120.918 119.600 0.063 0.000 2.662 199 M HA 0.970 5.450 4.480 0.000 0.000 0.310 199 M C -0.200 176.125 176.300 0.040 0.000 1.204 199 M CA -0.423 54.911 55.300 0.058 0.000 0.891 199 M CB 1.787 34.448 32.600 0.102 0.000 1.732 199 M HN 1.329 nan 8.290 nan 0.000 0.467 200 A N 1.299 124.127 122.820 0.014 0.000 2.609 200 A HA 0.874 5.194 4.320 0.000 0.000 0.291 200 A C -2.889 174.619 177.584 -0.127 0.000 1.096 200 A CA -1.425 50.573 52.037 -0.066 0.000 0.684 200 A CB 1.247 20.227 19.000 -0.035 0.000 1.282 200 A HN 0.506 nan 8.150 nan 0.000 0.412 201 P HA 0.272 nan 4.420 nan 0.000 0.263 201 P C 0.613 177.830 177.300 -0.139 0.000 1.195 201 P CA 0.942 63.888 63.100 -0.258 0.000 0.762 201 P CB 0.683 32.043 31.700 -0.566 0.000 0.799 202 G N 1.985 110.834 108.800 0.083 0.000 4.530 202 G HA2 0.324 4.284 3.960 0.000 0.000 0.284 202 G HA3 0.324 4.284 3.960 0.000 0.000 0.284 202 G C -0.725 174.355 174.900 0.300 0.000 1.008 202 G CA 0.008 45.228 45.100 0.200 0.000 0.770 202 G HN 0.388 nan 8.290 nan 0.000 0.424 203 V N 0.589 120.676 119.914 0.287 0.000 2.577 203 V HA 0.506 4.626 4.120 0.000 0.000 0.303 203 V C 0.439 176.721 176.094 0.313 0.000 1.042 203 V CA -0.542 61.939 62.300 0.301 0.000 0.872 203 V CB 1.350 33.310 31.823 0.229 0.000 0.998 203 V HN 0.392 nan 8.190 nan 0.000 0.423 204 S N 3.952 119.793 115.700 0.234 0.000 3.706 204 S HA -0.123 4.347 4.470 0.000 0.000 0.363 204 S C -0.014 174.750 174.600 0.272 0.000 0.999 204 S CA 0.129 58.451 58.200 0.203 0.000 1.143 204 S CB -1.058 62.249 63.200 0.179 0.000 0.902 204 S HN 0.549 nan 8.310 nan 0.000 0.476 205 I N 1.783 122.499 120.570 0.243 0.000 2.322 205 I HA 0.260 4.430 4.170 0.000 0.000 0.292 205 I C 0.682 176.965 176.117 0.275 0.000 1.060 205 I CA -0.073 61.359 61.300 0.220 0.000 1.309 205 I CB 0.683 38.850 38.000 0.278 0.000 1.415 205 I HN 0.373 nan 8.210 nan 0.000 0.492 206 Q N 5.080 124.976 119.800 0.161 0.000 2.296 206 Q HA 0.404 4.744 4.340 0.000 0.000 0.262 206 Q C -0.405 175.602 176.000 0.012 0.000 0.981 206 Q CA 0.505 56.393 55.803 0.142 0.000 0.905 206 Q CB 0.944 29.738 28.738 0.093 0.000 1.186 206 Q HN 0.754 nan 8.270 nan 0.000 0.399 207 S N 1.654 117.317 115.700 -0.063 0.000 2.727 207 S HA 0.604 5.074 4.470 0.000 0.000 0.278 207 S C -1.228 173.308 174.600 -0.107 0.000 1.186 207 S CA -0.280 57.728 58.200 -0.321 0.000 0.836 207 S CB 0.640 63.275 63.200 -0.942 0.000 1.186 207 S HN 0.769 nan 8.310 nan 0.000 0.499 208 T N 1.278 115.704 114.554 -0.214 0.000 2.918 208 T HA 0.627 4.977 4.350 0.000 0.000 0.302 208 T C -0.193 174.406 174.700 -0.168 0.000 1.045 208 T CA -0.314 61.575 62.100 -0.351 0.000 1.114 208 T CB -0.072 68.380 68.868 -0.694 0.000 0.965 208 T HN 0.482 nan 8.240 nan 0.000 0.540 209 L N 2.235 123.397 121.223 -0.102 0.000 2.393 209 L HA 0.516 4.856 4.340 0.000 0.000 0.260 209 L C -2.562 174.355 176.870 0.078 0.000 1.002 209 L CA -3.056 51.803 54.840 0.033 0.000 0.818 209 L CB 2.663 44.779 42.059 0.095 0.000 1.369 209 L HN 0.415 nan 8.230 nan 0.000 0.412 210 P HA 0.120 nan 4.420 nan 0.000 0.268 210 P C 0.493 177.796 177.300 0.006 0.000 1.208 210 P CA 0.556 63.687 63.100 0.052 0.000 0.777 210 P CB 0.563 32.277 31.700 0.023 0.000 0.875 211 G N 1.890 110.668 108.800 -0.038 0.000 2.130 211 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 211 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 211 G C 0.412 175.215 174.900 -0.160 0.000 0.999 211 G CA 0.057 45.112 45.100 -0.075 0.000 0.686 211 G HN 0.747 nan 8.290 nan 0.000 0.515 212 N N -1.079 117.411 118.700 -0.349 0.000 2.714 212 N HA -0.175 4.565 4.740 0.000 0.000 0.253 212 N C 0.216 175.498 175.510 -0.380 0.000 1.024 212 N CA 2.120 54.778 53.050 -0.654 0.000 0.726 212 N CB -0.900 37.350 38.487 -0.395 0.000 0.908 212 N HN 0.968 nan 8.380 nan 0.000 0.542 213 K N -0.021 120.210 120.400 -0.281 0.000 2.378 213 K HA 0.619 4.939 4.320 0.000 0.000 0.244 213 K C -0.999 175.337 176.600 -0.441 0.000 1.039 213 K CA -0.620 55.559 56.287 -0.179 0.000 0.863 213 K CB 1.221 33.714 32.500 -0.012 0.000 1.326 213 K HN 0.109 nan 8.250 nan 0.000 0.460 214 Y N -1.158 119.246 120.300 0.173 0.000 2.504 214 Y HA 0.615 5.165 4.550 0.000 0.000 0.344 214 Y C 0.137 176.141 175.900 0.173 0.000 1.023 214 Y CA -0.845 57.347 58.100 0.152 0.000 1.020 214 Y CB 2.812 41.333 38.460 0.101 0.000 1.282 214 Y HN 0.741 nan 8.280 nan 0.000 0.454 215 G N 0.181 109.209 108.800 0.380 0.000 2.623 215 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 215 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 215 G C -2.056 173.003 174.900 0.264 0.000 1.437 215 G CA -0.662 44.604 45.100 0.277 0.000 0.798 215 G HN 0.764 nan 8.290 nan 0.000 0.488 216 A N -0.146 122.598 122.820 -0.126 0.000 2.288 216 A HA 0.866 5.186 4.320 0.000 0.000 0.320 216 A C -1.446 175.769 177.584 -0.615 0.000 1.217 216 A CA -0.459 51.513 52.037 -0.107 0.000 0.840 216 A CB 0.620 19.596 19.000 -0.039 0.000 1.179 216 A HN 0.639 nan 8.150 nan 0.000 0.504 217 Y N 0.968 121.299 120.300 0.052 0.000 2.634 217 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 217 Y C 0.115 176.020 175.900 0.009 0.000 1.058 217 Y CA -1.011 57.041 58.100 -0.079 0.000 1.081 217 Y CB 2.023 40.272 38.460 -0.352 0.000 1.295 217 Y HN 0.667 nan 8.280 nan 0.000 0.487 218 N N 0.115 118.904 118.700 0.149 0.000 2.335 218 N HA 0.763 5.503 4.740 0.000 0.000 0.304 218 N C -0.661 174.841 175.510 -0.014 0.000 1.135 218 N CA -0.444 52.687 53.050 0.135 0.000 0.817 218 N CB 2.154 40.709 38.487 0.113 0.000 1.294 218 N HN 0.894 nan 8.380 nan 0.000 0.497 219 G N -1.161 107.685 108.800 0.076 0.000 2.337 219 G HA2 -0.022 3.938 3.960 0.000 0.000 0.310 219 G HA3 -0.022 3.938 3.960 0.000 0.000 0.310 219 G C 0.426 175.472 174.900 0.245 0.000 1.534 219 G CA -0.096 44.973 45.100 -0.052 0.000 0.982 219 G HN 0.464 nan 8.290 nan 0.000 0.672 220 T N -1.564 113.150 114.554 0.265 0.000 3.007 220 T HA -0.012 4.338 4.350 0.000 0.000 0.270 220 T C 2.337 177.127 174.700 0.150 0.000 1.107 220 T CA 2.158 64.381 62.100 0.206 0.000 1.118 220 T CB -0.073 68.893 68.868 0.162 0.000 0.889 220 T HN 0.553 nan 8.240 nan 0.000 0.506 221 S N 1.302 117.085 115.700 0.138 0.000 2.400 221 S HA -0.025 4.445 4.470 0.000 0.000 0.232 221 S C 1.766 176.430 174.600 0.107 0.000 1.025 221 S CA 1.429 59.714 58.200 0.142 0.000 0.993 221 S CB -0.392 62.947 63.200 0.233 0.000 0.808 221 S HN 0.401 nan 8.310 nan 0.000 0.478 222 M N 0.479 120.166 119.600 0.145 0.000 2.388 222 M HA 0.260 4.740 4.480 0.000 0.000 0.265 222 M C 2.050 178.519 176.300 0.282 0.000 1.088 222 M CA 0.639 56.061 55.300 0.203 0.000 1.134 222 M CB -0.564 32.185 32.600 0.250 0.000 1.384 222 M HN 0.286 nan 8.290 nan 0.000 0.447 223 A N -1.122 121.838 122.820 0.233 0.000 1.854 223 A HA -0.103 4.217 4.320 0.000 0.000 0.214 223 A C 2.307 180.026 177.584 0.226 0.000 1.192 223 A CA 1.816 53.983 52.037 0.218 0.000 0.611 223 A CB -1.172 17.906 19.000 0.130 0.000 0.832 223 A HN 0.399 nan 8.150 nan 0.000 0.442 224 S N 0.189 115.982 115.700 0.155 0.000 2.378 224 S HA -0.136 4.334 4.470 0.000 0.000 0.229 224 S C -0.101 174.565 174.600 0.110 0.000 1.052 224 S CA 2.015 60.286 58.200 0.118 0.000 1.084 224 S CB -0.885 62.371 63.200 0.094 0.000 0.950 224 S HN 0.500 nan 8.310 nan 0.000 0.440 225 P HA -0.050 nan 4.420 nan 0.000 0.223 225 P C 0.507 177.798 177.300 -0.016 0.000 1.151 225 P CA 1.255 64.363 63.100 0.014 0.000 0.787 225 P CB -0.307 31.364 31.700 -0.048 0.000 0.788 226 H N -0.430 118.654 119.070 0.024 0.000 2.387 226 H HA -0.068 4.488 4.556 0.000 0.000 0.299 226 H C 1.996 177.343 175.328 0.032 0.000 1.090 226 H CA 1.396 57.455 56.048 0.017 0.000 1.332 226 H CB -0.830 28.937 29.762 0.008 0.000 1.386 226 H HN -0.093 nan 8.280 nan 0.000 0.516 227 V N 0.323 120.337 119.914 0.167 0.000 2.453 227 V HA -0.179 3.941 4.120 0.000 0.000 0.247 227 V C 2.520 178.668 176.094 0.089 0.000 1.048 227 V CA 1.399 63.768 62.300 0.114 0.000 1.049 227 V CB -0.871 31.011 31.823 0.098 0.000 0.672 227 V HN 0.558 nan 8.190 nan 0.000 0.457 228 A N 0.792 123.659 122.820 0.078 0.000 1.902 228 A HA -0.086 4.234 4.320 0.000 0.000 0.217 228 A C 2.418 180.039 177.584 0.062 0.000 1.181 228 A CA 1.945 54.023 52.037 0.068 0.000 0.623 228 A CB -1.216 17.820 19.000 0.061 0.000 0.818 228 A HN 0.512 nan 8.150 nan 0.000 0.443 229 G N -0.518 108.310 108.800 0.046 0.000 2.418 229 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 229 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 229 G C 1.742 176.681 174.900 0.066 0.000 1.158 229 G CA 1.454 46.580 45.100 0.044 0.000 0.771 229 G HN 0.798 nan 8.290 nan 0.000 0.545 230 A N 1.249 124.114 122.820 0.076 0.000 1.902 230 A HA 0.231 4.551 4.320 0.000 0.000 0.217 230 A C 2.836 180.465 177.584 0.075 0.000 1.181 230 A CA 2.300 54.385 52.037 0.079 0.000 0.623 230 A CB -0.842 18.210 19.000 0.085 0.000 0.818 230 A HN 0.814 nan 8.150 nan 0.000 0.443 231 A N -0.071 122.796 122.820 0.079 0.000 1.883 231 A HA 0.090 4.410 4.320 0.000 0.000 0.217 231 A C 2.523 180.147 177.584 0.067 0.000 1.186 231 A CA 2.339 54.425 52.037 0.081 0.000 0.624 231 A CB -1.077 17.972 19.000 0.083 0.000 0.822 231 A HN 1.114 nan 8.150 nan 0.000 0.444 232 A N -0.362 122.497 122.820 0.064 0.000 1.902 232 A HA -0.034 4.286 4.320 0.000 0.000 0.217 232 A C 2.175 179.786 177.584 0.046 0.000 1.181 232 A CA 1.465 53.537 52.037 0.057 0.000 0.623 232 A CB -0.606 18.431 19.000 0.063 0.000 0.818 232 A HN 0.483 nan 8.150 nan 0.000 0.443 233 L N -0.725 120.532 121.223 0.058 0.000 2.042 233 L HA -0.210 4.130 4.340 0.000 0.000 0.210 233 L C 2.502 179.361 176.870 -0.019 0.000 1.076 233 L CA 1.420 56.295 54.840 0.059 0.000 0.749 233 L CB -0.549 41.562 42.059 0.087 0.000 0.893 233 L HN 0.388 nan 8.230 nan 0.000 0.432 234 I N -0.426 120.134 120.570 -0.017 0.000 2.202 234 I HA -0.308 3.862 4.170 0.000 0.000 0.242 234 I C 2.386 178.408 176.117 -0.158 0.000 1.091 234 I CA 1.307 62.562 61.300 -0.075 0.000 1.368 234 I CB -0.171 37.848 38.000 0.031 0.000 1.058 234 I HN 0.194 nan 8.210 nan 0.000 0.410 235 L N 0.284 121.467 121.223 -0.067 0.000 2.201 235 L HA -0.166 4.174 4.340 0.000 0.000 0.212 235 L C 2.741 179.548 176.870 -0.106 0.000 1.105 235 L CA 1.391 56.191 54.840 -0.067 0.000 0.775 235 L CB -0.542 41.524 42.059 0.013 0.000 0.913 235 L HN 0.377 nan 8.230 nan 0.000 0.440 236 S N -0.425 115.225 115.700 -0.083 0.000 2.402 236 S HA -0.233 4.237 4.470 0.000 0.000 0.229 236 S C 1.982 176.479 174.600 -0.171 0.000 1.021 236 S CA 1.131 59.307 58.200 -0.040 0.000 0.974 236 S CB -0.146 63.096 63.200 0.069 0.000 0.800 236 S HN 0.403 nan 8.310 nan 0.000 0.484 237 K N 0.464 120.555 120.400 -0.515 0.000 2.137 237 K HA 0.020 4.340 4.320 0.000 0.000 0.202 237 K C 0.218 176.215 176.600 -1.004 0.000 1.052 237 K CA 0.715 56.312 56.287 -1.150 0.000 0.961 237 K CB 0.087 31.657 32.500 -1.549 0.000 0.741 237 K HN 0.480 nan 8.250 nan 0.000 0.452 238 H N 0.525 119.221 119.070 -0.623 0.000 2.336 238 H HA 0.181 4.737 4.556 0.000 0.000 0.230 238 H C -2.189 172.893 175.328 -0.410 0.000 1.426 238 H CA -1.763 53.837 56.048 -0.747 0.000 1.359 238 H CB 1.391 30.062 29.762 -1.818 0.000 1.555 238 H HN 0.219 nan 8.280 nan 0.000 0.512 239 P HA -0.103 nan 4.420 nan 0.000 0.225 239 P C 0.923 178.246 177.300 0.039 0.000 1.148 239 P CA 0.864 63.944 63.100 -0.033 0.000 0.779 239 P CB 0.569 32.255 31.700 -0.024 0.000 0.780 240 N N -1.787 116.961 118.700 0.079 0.000 2.353 240 N HA -0.017 4.723 4.740 0.000 0.000 0.185 240 N C 0.268 175.947 175.510 0.281 0.000 1.098 240 N CA 0.189 53.331 53.050 0.154 0.000 0.872 240 N CB -0.134 38.440 38.487 0.145 0.000 0.970 240 N HN 0.150 nan 8.380 nan 0.000 0.467 241 W N 2.628 123.948 121.300 0.034 0.000 2.158 241 W HA 0.099 4.759 4.660 0.000 0.000 0.339 241 W C 1.318 177.840 176.519 0.005 0.000 1.294 241 W CA -0.911 56.437 57.345 0.005 0.000 1.231 241 W CB -0.210 29.241 29.460 -0.014 0.000 1.143 241 W HN -0.138 nan 8.180 nan 0.000 0.571 242 T N -0.120 114.542 114.554 0.180 0.000 2.816 242 T HA 0.044 4.394 4.350 0.000 0.000 0.282 242 T C 1.325 176.088 174.700 0.104 0.000 0.993 242 T CA -0.283 61.876 62.100 0.099 0.000 0.994 242 T CB 0.762 69.650 68.868 0.033 0.000 1.025 242 T HN 0.451 nan 8.240 nan 0.000 0.529 243 N N 1.019 119.764 118.700 0.075 0.000 2.149 243 N HA -0.160 4.580 4.740 0.000 0.000 0.188 243 N C 1.491 177.030 175.510 0.048 0.000 1.019 243 N CA 2.010 55.101 53.050 0.069 0.000 0.857 243 N CB -1.753 36.766 38.487 0.053 0.000 0.997 243 N HN 0.690 nan 8.380 nan 0.000 0.426 244 T N 1.189 115.754 114.554 0.019 0.000 2.665 244 T HA -0.190 4.160 4.350 0.000 0.000 0.268 244 T C 1.915 176.590 174.700 -0.042 0.000 1.035 244 T CA 1.813 63.906 62.100 -0.011 0.000 1.151 244 T CB -0.326 68.525 68.868 -0.029 0.000 0.862 244 T HN 0.398 nan 8.240 nan 0.000 0.438 245 Q N 0.036 119.791 119.800 -0.075 0.000 2.079 245 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 245 Q C 2.612 178.573 176.000 -0.066 0.000 0.974 245 Q CA 1.032 56.712 55.803 -0.205 0.000 0.840 245 Q CB -0.313 28.177 28.738 -0.414 0.000 0.898 245 Q HN 0.343 nan 8.270 nan 0.000 0.430 246 V N 0.830 120.827 119.914 0.138 0.000 2.295 246 V HA -0.293 3.827 4.120 0.000 0.000 0.246 246 V C 2.317 178.484 176.094 0.121 0.000 1.049 246 V CA 2.083 64.523 62.300 0.234 0.000 1.024 246 V CB -0.600 31.352 31.823 0.216 0.000 0.648 246 V HN 0.329 nan 8.190 nan 0.000 0.447 247 R N 0.915 121.458 120.500 0.071 0.000 2.080 247 R HA -0.202 4.138 4.340 0.000 0.000 0.236 247 R C 2.580 178.895 176.300 0.024 0.000 1.137 247 R CA 2.243 58.371 56.100 0.048 0.000 0.943 247 R CB -0.430 29.891 30.300 0.036 0.000 0.846 247 R HN 0.680 nan 8.270 nan 0.000 0.431 248 S N -0.465 115.228 115.700 -0.012 0.000 2.382 248 S HA -0.140 4.330 4.470 0.000 0.000 0.228 248 S C 2.109 176.694 174.600 -0.025 0.000 1.027 248 S CA 1.398 59.579 58.200 -0.032 0.000 0.991 248 S CB -0.447 62.709 63.200 -0.075 0.000 0.823 248 S HN 0.369 nan 8.310 nan 0.000 0.469 249 S N 1.614 117.301 115.700 -0.022 0.000 2.356 249 S HA 0.035 4.505 4.470 0.000 0.000 0.223 249 S C 1.813 176.452 174.600 0.065 0.000 1.032 249 S CA 1.232 59.446 58.200 0.023 0.000 1.005 249 S CB -0.650 62.625 63.200 0.125 0.000 0.867 249 S HN 0.564 nan 8.310 nan 0.000 0.449 250 L N 0.814 122.084 121.223 0.078 0.000 2.046 250 L HA -0.087 4.253 4.340 0.000 0.000 0.208 250 L C 2.617 179.516 176.870 0.049 0.000 1.077 250 L CA 1.525 56.407 54.840 0.071 0.000 0.747 250 L CB -0.453 41.650 42.059 0.074 0.000 0.896 250 L HN 0.385 nan 8.230 nan 0.000 0.432 251 E N -0.347 119.874 120.200 0.035 0.000 2.152 251 E HA -0.130 4.220 4.350 0.000 0.000 0.192 251 E C 1.523 178.136 176.600 0.020 0.000 0.983 251 E CA 0.657 57.073 56.400 0.027 0.000 0.818 251 E CB 0.049 29.761 29.700 0.019 0.000 0.758 251 E HN 0.427 nan 8.360 nan 0.000 0.467 252 N N 0.006 118.714 118.700 0.013 0.000 2.422 252 N HA -0.043 4.697 4.740 0.000 0.000 0.181 252 N C 0.927 176.445 175.510 0.013 0.000 1.080 252 N CA 0.984 54.038 53.050 0.006 0.000 0.893 252 N CB 0.565 39.044 38.487 -0.012 0.000 0.973 252 N HN 0.156 nan 8.380 nan 0.000 0.456 253 T N -2.974 111.595 114.554 0.025 0.000 3.200 253 T HA 0.123 4.473 4.350 0.000 0.000 0.284 253 T C 0.571 175.289 174.700 0.030 0.000 1.009 253 T CA -0.563 61.554 62.100 0.029 0.000 0.907 253 T CB -0.541 68.353 68.868 0.043 0.000 1.120 253 T HN 0.044 nan 8.240 nan 0.000 0.534 254 T N 0.653 115.223 114.554 0.028 0.000 2.855 254 T HA 0.253 4.603 4.350 0.000 0.000 0.314 254 T C 0.213 174.923 174.700 0.017 0.000 1.077 254 T CA -0.261 61.855 62.100 0.027 0.000 1.095 254 T CB 0.417 69.302 68.868 0.030 0.000 0.987 254 T HN 0.138 nan 8.240 nan 0.000 0.546 255 T N 3.185 117.747 114.554 0.014 0.000 2.727 255 T HA 0.213 4.563 4.350 0.000 0.000 0.295 255 T C 0.469 175.162 174.700 -0.012 0.000 0.915 255 T CA -0.459 61.641 62.100 -0.000 0.000 1.066 255 T CB 0.023 68.891 68.868 -0.001 0.000 0.891 255 T HN 0.468 nan 8.240 nan 0.000 0.516 256 K N 3.354 123.742 120.400 -0.020 0.000 2.401 256 K HA 0.209 4.529 4.320 0.000 0.000 0.278 256 K C 0.748 177.296 176.600 -0.087 0.000 1.018 256 K CA -0.139 56.128 56.287 -0.033 0.000 0.981 256 K CB 0.701 33.186 32.500 -0.025 0.000 0.933 256 K HN 0.527 nan 8.250 nan 0.000 0.477 257 L N 0.836 121.969 121.223 -0.150 0.000 2.653 257 L HA 0.249 4.589 4.340 0.000 0.000 0.230 257 L C 1.056 177.635 176.870 -0.486 0.000 1.055 257 L CA 0.158 54.784 54.840 -0.357 0.000 0.880 257 L CB 0.570 42.312 42.059 -0.529 0.000 1.195 257 L HN 0.967 nan 8.230 nan 0.000 0.492 258 G N -1.004 107.615 108.800 -0.302 0.000 2.512 258 G HA2 -0.049 3.911 3.960 0.000 0.000 0.181 258 G HA3 -0.049 3.911 3.960 0.000 0.000 0.181 258 G C -1.806 173.154 174.900 0.100 0.000 1.173 258 G CA -0.530 44.482 45.100 -0.146 0.000 0.988 258 G HN -0.123 nan 8.290 nan 0.000 0.485 259 D N 0.679 121.242 120.400 0.272 0.000 2.417 259 D HA 0.370 5.010 4.640 0.000 0.000 0.250 259 D C 1.634 178.141 176.300 0.345 0.000 1.166 259 D CA 0.458 54.647 54.000 0.314 0.000 0.881 259 D CB 1.412 42.480 40.800 0.446 0.000 1.164 259 D HN 0.155 nan 8.370 nan 0.000 0.467 260 S N 3.283 119.115 115.700 0.220 0.000 2.419 260 S HA -0.183 4.287 4.470 0.000 0.000 0.235 260 S C 1.557 176.237 174.600 0.133 0.000 1.019 260 S CA 0.296 58.596 58.200 0.166 0.000 0.982 260 S CB -0.299 62.966 63.200 0.107 0.000 0.789 260 S HN 0.640 nan 8.310 nan 0.000 0.490 261 F N 0.924 120.846 119.950 -0.046 0.000 2.202 261 F HA -0.135 4.392 4.527 0.000 0.000 0.301 261 F C 1.580 177.156 175.800 -0.372 0.000 1.082 261 F CA 1.259 59.103 58.000 -0.260 0.000 1.313 261 F CB -0.134 38.602 39.000 -0.440 0.000 1.024 261 F HN 0.189 nan 8.300 nan 0.000 0.495 262 Y N -3.468 116.877 120.300 0.074 0.000 2.535 262 Y HA 0.110 4.660 4.550 0.000 0.000 0.266 262 Y C 0.867 176.550 175.900 -0.362 0.000 1.088 262 Y CA 0.492 58.491 58.100 -0.169 0.000 1.285 262 Y CB -0.156 38.250 38.460 -0.091 0.000 1.166 262 Y HN -0.011 nan 8.280 nan 0.000 0.525 263 Y N -0.930 119.442 120.300 0.120 0.000 2.563 263 Y HA 0.414 4.964 4.550 0.000 0.000 0.250 263 Y C 1.569 177.483 175.900 0.023 0.000 1.126 263 Y CA -0.202 57.934 58.100 0.061 0.000 1.231 263 Y CB 0.560 39.063 38.460 0.072 0.000 1.288 263 Y HN 0.091 nan 8.280 nan 0.000 0.537 264 G N 1.363 110.238 108.800 0.125 0.000 2.582 264 G HA2 -0.411 3.549 3.960 0.000 0.000 0.288 264 G HA3 -0.411 3.549 3.960 0.000 0.000 0.288 264 G C 0.962 175.921 174.900 0.098 0.000 1.247 264 G CA 0.675 45.820 45.100 0.074 0.000 0.972 264 G HN 0.365 nan 8.290 nan 0.000 0.557 265 K N 1.695 122.136 120.400 0.069 0.000 2.486 265 K HA 0.400 4.720 4.320 0.000 0.000 0.194 265 K C 1.383 178.018 176.600 0.058 0.000 1.033 265 K CA 1.030 57.351 56.287 0.057 0.000 1.004 265 K CB -0.110 32.414 32.500 0.040 0.000 0.798 265 K HN 1.795 nan 8.250 nan 0.000 0.495 266 G N 1.121 109.973 108.800 0.086 0.000 2.447 266 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 266 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 266 G C -1.673 173.269 174.900 0.071 0.000 1.261 266 G CA -0.820 44.325 45.100 0.076 0.000 1.000 266 G HN 0.069 nan 8.290 nan 0.000 0.515 267 L N 1.526 122.778 121.223 0.049 0.000 2.319 267 L HA 0.675 5.016 4.340 0.000 0.000 0.280 267 L C 1.202 178.094 176.870 0.037 0.000 1.099 267 L CA -0.507 54.360 54.840 0.044 0.000 0.828 267 L CB 0.400 42.479 42.059 0.033 0.000 1.150 267 L HN 0.847 nan 8.230 nan 0.000 0.442 268 I N 2.051 122.645 120.570 0.041 0.000 2.892 268 I HA 0.255 4.425 4.170 0.000 0.000 0.287 268 I C -0.027 176.114 176.117 0.040 0.000 1.205 268 I CA 0.129 61.456 61.300 0.045 0.000 1.409 268 I CB 0.312 38.346 38.000 0.056 0.000 1.367 268 I HN 0.740 nan 8.210 nan 0.000 0.597 269 N N 4.745 123.471 118.700 0.043 0.000 2.577 269 N HA 0.151 4.892 4.740 0.000 0.000 0.275 269 N C -0.128 175.410 175.510 0.046 0.000 1.091 269 N CA -0.603 52.470 53.050 0.038 0.000 0.843 269 N CB 1.859 40.365 38.487 0.032 0.000 1.295 269 N HN 0.676 nan 8.380 nan 0.000 0.530 270 V N 3.580 123.520 119.914 0.044 0.000 2.809 270 V HA -0.098 4.022 4.120 0.000 0.000 0.256 270 V C 2.137 178.260 176.094 0.047 0.000 1.080 270 V CA 2.002 64.333 62.300 0.051 0.000 1.102 270 V CB -0.251 31.600 31.823 0.047 0.000 0.705 270 V HN 0.776 nan 8.190 nan 0.000 0.475 271 Q N 0.038 119.858 119.800 0.034 0.000 2.020 271 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 271 Q C 2.232 178.264 176.000 0.054 0.000 0.982 271 Q CA 2.197 58.022 55.803 0.037 0.000 0.838 271 Q CB -0.383 28.369 28.738 0.024 0.000 0.899 271 Q HN 0.675 nan 8.270 nan 0.000 0.423 272 A N 0.821 123.672 122.820 0.052 0.000 1.902 272 A HA -0.121 4.199 4.320 0.000 0.000 0.217 272 A C 2.285 179.920 177.584 0.086 0.000 1.181 272 A CA 1.777 53.850 52.037 0.060 0.000 0.623 272 A CB -0.981 18.047 19.000 0.047 0.000 0.818 272 A HN 0.585 nan 8.150 nan 0.000 0.443 273 A N -0.400 122.476 122.820 0.093 0.000 1.930 273 A HA 0.235 4.555 4.320 0.000 0.000 0.217 273 A C 2.302 180.006 177.584 0.200 0.000 1.175 273 A CA 1.803 53.920 52.037 0.134 0.000 0.627 273 A CB -0.741 18.334 19.000 0.125 0.000 0.815 273 A HN 1.095 nan 8.150 nan 0.000 0.443 274 A N -2.295 120.610 122.820 0.141 0.000 2.238 274 A HA 0.398 4.718 4.320 0.000 0.000 0.208 274 A C 0.651 178.363 177.584 0.214 0.000 1.177 274 A CA 0.783 52.898 52.037 0.130 0.000 0.804 274 A CB -0.100 18.909 19.000 0.015 0.000 0.823 274 A HN 0.605 nan 8.150 nan 0.000 0.482 275 Q N 0.000 119.904 119.800 0.173 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 275 Q CB 0.000 28.862 28.738 0.207 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481