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 2qj6_1_A DATA FIRST_RESID 16 DATA SEQUENCE GYTSINGKHF YFNTDGIMQI GVFKGPNGFE YFAPANTDAN NIEGQAILYQ DATA SEQUENCE NKFLTLNGKK YYFGSDSKAV TGLRTIDGKK YYFNTNTAVA VTGWQTINGK DATA SEQUENCE KYYFNTNTSI ASTGYTIISG KHFYFNTDGI MQIGVFKGPD GFEYFAPANT DATA SEQUENCE DANNIEGQAI RYQNRFLYLH DNIYYFGNNS KAATGWVTID GNRYYFEPNT DATA SEQUENCE AMGANGYKTI DNKNFYFRNG LPQIGVFKGS NGFEYFAPAN TDANNIEGQA DATA SEQUENCE IRYQNRFLHL LGKIYYFGNN SKAVTGWQTI NGKVYYFMPD TAMAAAGGLF DATA SEQUENCE EIDGVIYFFG VDGVKAP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 4.177 3.960 0.361 0.000 0.244 16 G C 0.000 174.483 174.900 -0.695 0.000 0.946 16 G CA 0.000 44.639 45.100 -0.767 0.000 0.502 17 Y N 3.108 123.212 120.300 -0.327 0.000 2.604 17 Y HA 0.466 5.233 4.550 0.361 0.000 0.341 17 Y C -0.012 175.966 175.900 0.130 0.000 1.249 17 Y CA 0.537 58.742 58.100 0.174 0.000 1.926 17 Y CB -0.307 38.326 38.460 0.288 0.000 1.941 17 Y HN 0.147 nan 8.280 nan 0.000 0.426 18 T N 2.824 117.453 114.554 0.125 0.000 2.842 18 T HA 0.171 4.738 4.350 0.361 0.000 0.308 18 T C -0.338 174.456 174.700 0.157 0.000 1.041 18 T CA -0.791 61.380 62.100 0.118 0.000 0.964 18 T CB 0.335 69.216 68.868 0.021 0.000 0.972 18 T HN 0.529 nan 8.240 nan 0.000 0.460 19 S N 3.861 119.634 115.700 0.122 0.000 2.505 19 S HA 0.598 5.284 4.470 0.361 0.000 0.276 19 S C -0.126 174.543 174.600 0.115 0.000 1.274 19 S CA -0.724 57.546 58.200 0.117 0.000 1.053 19 S CB -0.046 63.136 63.200 -0.030 0.000 0.919 19 S HN 0.623 nan 8.310 nan 0.000 0.490 20 I N 2.434 123.148 120.570 0.239 0.000 2.468 20 I HA 0.360 4.747 4.170 0.361 0.000 0.285 20 I C -0.672 175.504 176.117 0.098 0.000 1.039 20 I CA -0.776 60.514 61.300 -0.017 0.000 1.074 20 I CB 1.431 39.160 38.000 -0.452 0.000 1.228 20 I HN 0.702 nan 8.210 nan 0.000 0.436 21 N N 4.209 122.932 118.700 0.039 0.000 2.783 21 N HA -0.152 4.804 4.740 0.361 0.000 0.247 21 N C 0.631 176.196 175.510 0.092 0.000 1.089 21 N CA 1.262 54.350 53.050 0.063 0.000 0.690 21 N CB -1.184 37.346 38.487 0.072 0.000 0.991 21 N HN 1.173 nan 8.380 nan 0.000 0.552 22 G N -1.457 107.376 108.800 0.054 0.000 2.221 22 G HA2 -0.375 3.801 3.960 0.361 0.000 0.265 22 G HA3 -0.375 3.801 3.960 0.361 0.000 0.265 22 G C 0.293 175.191 174.900 -0.004 0.000 1.041 22 G CA 1.106 46.214 45.100 0.014 0.000 0.807 22 G HN 0.655 nan 8.290 nan 0.000 0.502 23 K N -1.769 118.638 120.400 0.011 0.000 1.776 23 K HA 0.689 5.226 4.320 0.361 0.000 0.262 23 K C -0.549 175.868 176.600 -0.305 0.000 0.971 23 K CA -0.952 55.295 56.287 -0.066 0.000 0.943 23 K CB 0.957 33.420 32.500 -0.063 0.000 2.334 23 K HN 0.210 nan 8.250 nan 0.000 0.894 24 H N 0.138 119.150 119.070 -0.097 0.000 2.651 24 H HA 0.286 5.059 4.556 0.361 0.000 0.252 24 H C -1.599 173.736 175.328 0.010 0.000 1.365 24 H CA -0.308 55.714 56.048 -0.044 0.000 1.539 24 H CB 0.008 29.703 29.762 -0.112 0.000 1.621 24 H HN 0.167 nan 8.280 nan 0.000 0.526 25 F N 1.957 121.998 119.950 0.150 0.000 2.413 25 F HA 0.183 4.927 4.527 0.361 0.000 0.359 25 F C -0.054 175.854 175.800 0.179 0.000 1.122 25 F CA -0.421 57.686 58.000 0.179 0.000 1.160 25 F CB 0.251 39.454 39.000 0.338 0.000 1.146 25 F HN 0.420 nan 8.300 nan 0.000 0.514 26 Y N 4.097 124.347 120.300 -0.083 0.000 2.341 26 Y HA 0.593 5.360 4.550 0.361 0.000 0.337 26 Y C -1.297 174.370 175.900 -0.389 0.000 1.014 26 Y CA -1.027 56.975 58.100 -0.163 0.000 1.111 26 Y CB 0.745 38.965 38.460 -0.399 0.000 1.194 26 Y HN 0.405 nan 8.280 nan 0.000 0.462 27 F N 4.005 123.691 119.950 -0.439 0.000 2.577 27 F HA 0.354 5.098 4.527 0.361 0.000 0.318 27 F C -0.013 175.600 175.800 -0.311 0.000 1.065 27 F CA -1.116 56.721 58.000 -0.273 0.000 0.929 27 F CB 1.292 40.180 39.000 -0.186 0.000 1.237 27 F HN 0.606 nan 8.300 nan 0.000 0.468 28 N N -0.804 117.891 118.700 -0.009 0.000 2.385 28 N HA 0.173 5.130 4.740 0.361 0.000 0.291 28 N C 0.729 176.243 175.510 0.007 0.000 1.298 28 N CA -0.154 52.893 53.050 -0.005 0.000 0.955 28 N CB -0.675 37.812 38.487 -0.000 0.000 1.096 28 N HN 0.513 nan 8.380 nan 0.000 0.543 29 T N -0.692 113.873 114.554 0.018 0.000 2.788 29 T HA -0.147 4.420 4.350 0.361 0.000 0.268 29 T C 0.728 175.432 174.700 0.007 0.000 1.044 29 T CA 1.684 63.791 62.100 0.012 0.000 1.139 29 T CB -0.526 68.356 68.868 0.024 0.000 0.867 29 T HN 0.748 nan 8.240 nan 0.000 0.454 30 D N 0.614 121.024 120.400 0.017 0.000 2.350 30 D HA 0.178 5.035 4.640 0.361 0.000 0.213 30 D C 1.169 177.486 176.300 0.028 0.000 1.031 30 D CA 0.574 54.583 54.000 0.015 0.000 0.861 30 D CB -0.240 40.570 40.800 0.017 0.000 0.926 30 D HN 0.460 nan 8.370 nan 0.000 0.520 31 G N 1.097 109.935 108.800 0.062 0.000 2.638 31 G HA2 -0.164 4.013 3.960 0.361 0.000 0.269 31 G HA3 -0.164 4.013 3.960 0.361 0.000 0.269 31 G C -0.370 174.743 174.900 0.356 0.000 1.141 31 G CA -0.220 44.970 45.100 0.151 0.000 1.081 31 G HN 0.378 nan 8.290 nan 0.000 0.527 32 I N 0.475 121.196 120.570 0.252 0.000 2.498 32 I HA 0.429 4.816 4.170 0.361 0.000 0.290 32 I C 0.798 176.753 176.117 -0.271 0.000 1.032 32 I CA -1.357 60.001 61.300 0.098 0.000 1.073 32 I CB 1.810 39.819 38.000 0.016 0.000 1.251 32 I HN 0.330 nan 8.210 nan 0.000 0.426 33 M N 5.450 124.714 119.600 -0.560 0.000 2.216 33 M HA -0.088 4.609 4.480 0.361 0.000 0.328 33 M C -0.514 175.461 176.300 -0.541 0.000 1.062 33 M CA 1.257 56.057 55.300 -0.833 0.000 1.012 33 M CB 0.103 32.394 32.600 -0.516 0.000 1.622 33 M HN 0.384 nan 8.290 nan 0.000 0.448 34 Q N 4.029 123.447 119.800 -0.637 0.000 2.377 34 Q HA 0.633 5.189 4.340 0.361 0.000 0.271 34 Q C -1.498 174.242 176.000 -0.433 0.000 1.077 34 Q CA -0.573 54.853 55.803 -0.629 0.000 0.820 34 Q CB 2.035 29.990 28.738 -1.306 0.000 1.347 34 Q HN 0.694 nan 8.270 nan 0.000 0.444 35 I N 0.612 121.185 120.570 0.005 0.000 2.478 35 I HA 0.721 5.108 4.170 0.361 0.000 0.287 35 I C 0.539 176.771 176.117 0.192 0.000 1.042 35 I CA -0.068 61.261 61.300 0.048 0.000 1.067 35 I CB 1.982 39.958 38.000 -0.041 0.000 1.233 35 I HN 0.797 nan 8.210 nan 0.000 0.431 36 G N 4.007 112.840 108.800 0.055 0.000 2.286 36 G HA2 0.169 4.345 3.960 0.361 0.000 0.118 36 G HA3 0.169 4.345 3.960 0.361 0.000 0.118 36 G C -1.616 173.220 174.900 -0.108 0.000 1.267 36 G CA -0.586 44.436 45.100 -0.130 0.000 1.171 36 G HN 0.374 nan 8.290 nan 0.000 0.465 37 V N 1.714 121.375 119.914 -0.423 0.000 2.376 37 V HA 0.735 5.072 4.120 0.361 0.000 0.287 37 V C -0.980 174.930 176.094 -0.307 0.000 1.015 37 V CA -0.340 61.888 62.300 -0.120 0.000 0.834 37 V CB 0.578 32.467 31.823 0.110 0.000 1.001 37 V HN 0.521 nan 8.190 nan 0.000 0.428 38 F N 2.149 122.138 119.950 0.065 0.000 2.598 38 F HA 0.582 5.326 4.527 0.361 0.000 0.327 38 F C 0.348 175.515 175.800 -1.055 0.000 1.057 38 F CA -1.110 56.524 58.000 -0.610 0.000 0.957 38 F CB 1.555 39.828 39.000 -1.212 0.000 1.278 38 F HN 0.235 nan 8.300 nan 0.000 0.484 39 K N 0.369 120.082 120.400 -1.145 0.000 2.202 39 K HA 0.641 5.177 4.320 0.361 0.000 0.264 39 K C -0.116 176.449 176.600 -0.058 0.000 1.010 39 K CA -0.022 55.760 56.287 -0.842 0.000 0.940 39 K CB 0.696 32.880 32.500 -0.527 0.000 0.983 39 K HN 0.891 nan 8.250 nan 0.000 0.475 40 G N 1.647 110.314 108.800 -0.221 0.000 2.782 40 G HA2 0.297 4.474 3.960 0.361 0.000 0.304 40 G HA3 0.297 4.474 3.960 0.361 0.000 0.304 40 G C -2.312 172.392 174.900 -0.326 0.000 1.315 40 G CA -0.836 44.010 45.100 -0.424 0.000 0.791 40 G HN 0.471 nan 8.290 nan 0.000 0.519 41 P HA -0.035 nan 4.420 nan 0.000 0.221 41 P C 0.841 178.037 177.300 -0.173 0.000 1.150 41 P CA 0.943 63.925 63.100 -0.197 0.000 0.800 41 P CB 0.300 31.905 31.700 -0.158 0.000 0.787 42 N N -0.604 117.955 118.700 -0.236 0.000 2.368 42 N HA 0.144 5.101 4.740 0.361 0.000 0.178 42 N C 1.278 176.708 175.510 -0.133 0.000 1.021 42 N CA 1.189 54.146 53.050 -0.154 0.000 0.875 42 N CB 0.498 38.903 38.487 -0.137 0.000 1.020 42 N HN 0.206 nan 8.380 nan 0.000 0.433 43 G N 0.453 109.151 108.800 -0.171 0.000 2.356 43 G HA2 0.127 4.304 3.960 0.361 0.000 0.266 43 G HA3 0.127 4.304 3.960 0.361 0.000 0.266 43 G C -1.851 172.987 174.900 -0.103 0.000 1.312 43 G CA -0.915 44.129 45.100 -0.093 0.000 0.922 43 G HN 0.008 nan 8.290 nan 0.000 0.480 44 F N 2.335 122.195 119.950 -0.149 0.000 2.438 44 F HA 0.530 5.274 4.527 0.361 0.000 0.356 44 F C 0.878 176.613 175.800 -0.108 0.000 1.099 44 F CA 0.417 58.337 58.000 -0.133 0.000 1.185 44 F CB 1.215 40.060 39.000 -0.258 0.000 1.115 44 F HN 0.268 nan 8.300 nan 0.000 0.526 45 E N 2.636 122.836 120.200 0.001 0.000 2.266 45 E HA 0.125 4.691 4.350 0.361 0.000 0.268 45 E C -1.602 174.894 176.600 -0.172 0.000 0.879 45 E CA -1.171 55.173 56.400 -0.094 0.000 0.762 45 E CB 2.132 31.738 29.700 -0.157 0.000 1.199 45 E HN 0.424 nan 8.360 nan 0.000 0.422 46 Y N 2.244 122.367 120.300 -0.295 0.000 2.480 46 Y HA 0.118 4.884 4.550 0.361 0.000 0.341 46 Y C -0.594 175.156 175.900 -0.249 0.000 1.031 46 Y CA -0.607 57.351 58.100 -0.237 0.000 1.295 46 Y CB -0.010 38.287 38.460 -0.271 0.000 1.162 46 Y HN 0.447 nan 8.280 nan 0.000 0.523 47 F N 5.792 125.445 119.950 -0.496 0.000 2.677 47 F HA 0.285 5.029 4.527 0.361 0.000 0.358 47 F C 1.076 176.434 175.800 -0.736 0.000 1.266 47 F CA -0.127 57.588 58.000 -0.476 0.000 1.262 47 F CB -0.757 38.078 39.000 -0.275 0.000 1.684 47 F HN 0.650 nan 8.300 nan 0.000 0.671 48 A N 3.788 126.252 122.820 -0.594 0.000 2.524 48 A HA 0.296 4.832 4.320 0.361 0.000 0.250 48 A C -2.040 175.421 177.584 -0.203 0.000 1.078 48 A CA -1.165 50.597 52.037 -0.459 0.000 0.761 48 A CB -0.259 18.697 19.000 -0.073 0.000 1.012 48 A HN 0.282 nan 8.150 nan 0.000 0.500 49 P HA 0.307 nan 4.420 nan 0.000 0.280 49 P C -0.377 176.910 177.300 -0.022 0.000 1.278 49 P CA 0.017 63.083 63.100 -0.056 0.000 0.787 49 P CB 0.519 32.210 31.700 -0.015 0.000 1.163 50 A N 0.716 123.528 122.820 -0.012 0.000 2.271 50 A HA 0.434 4.971 4.320 0.361 0.000 0.317 50 A C -0.227 177.360 177.584 0.005 0.000 1.245 50 A CA -0.535 51.500 52.037 -0.004 0.000 0.857 50 A CB -0.109 18.887 19.000 -0.007 0.000 1.175 50 A HN 0.497 nan 8.150 nan 0.000 0.512 51 N N 0.556 119.262 118.700 0.009 0.000 2.518 51 N HA 0.631 5.588 4.740 0.361 0.000 0.284 51 N C -0.118 175.404 175.510 0.020 0.000 1.230 51 N CA -0.605 52.451 53.050 0.010 0.000 0.941 51 N CB 1.917 40.408 38.487 0.007 0.000 1.219 51 N HN 0.555 nan 8.380 nan 0.000 0.560 52 T N -1.090 113.477 114.554 0.022 0.000 3.525 52 T HA 0.055 4.622 4.350 0.361 0.000 0.286 52 T C -1.182 173.529 174.700 0.019 0.000 0.944 52 T CA 0.204 62.325 62.100 0.035 0.000 1.063 52 T CB 0.408 69.320 68.868 0.074 0.000 1.179 52 T HN 0.551 nan 8.240 nan 0.000 0.493 53 D N 0.065 120.473 120.400 0.014 0.000 2.890 53 D HA 0.571 5.428 4.640 0.361 0.000 0.233 53 D C -0.277 176.025 176.300 0.004 0.000 1.306 53 D CA 0.370 54.371 54.000 0.003 0.000 0.929 53 D CB 1.363 42.162 40.800 -0.000 0.000 1.512 53 D HN 0.452 nan 8.370 nan 0.000 0.568 54 A N 3.894 126.715 122.820 0.001 0.000 2.745 54 A HA -0.293 4.243 4.320 0.361 0.000 0.296 54 A C 0.404 177.992 177.584 0.006 0.000 1.500 54 A CA 1.136 53.175 52.037 0.003 0.000 0.766 54 A CB -2.424 16.579 19.000 0.005 0.000 1.030 54 A HN 0.988 nan 8.150 nan 0.000 0.489 55 N N -1.302 117.401 118.700 0.005 0.000 2.708 55 N HA -0.197 4.759 4.740 0.361 0.000 0.255 55 N C -0.210 175.304 175.510 0.008 0.000 1.046 55 N CA 1.100 54.154 53.050 0.006 0.000 0.715 55 N CB -1.428 37.063 38.487 0.006 0.000 0.895 55 N HN 1.215 nan 8.380 nan 0.000 0.545 56 N N 0.993 119.697 118.700 0.007 0.000 2.503 56 N HA 0.242 5.199 4.740 0.361 0.000 0.267 56 N C 0.601 176.112 175.510 0.001 0.000 1.214 56 N CA -0.537 52.517 53.050 0.007 0.000 0.959 56 N CB 1.146 39.634 38.487 0.001 0.000 1.142 56 N HN 0.505 nan 8.380 nan 0.000 0.455 57 I N -2.421 118.151 120.570 0.004 0.000 3.211 57 I HA 0.256 4.643 4.170 0.361 0.000 0.297 57 I C 0.539 176.642 176.117 -0.023 0.000 1.095 57 I CA -0.694 60.603 61.300 -0.006 0.000 1.239 57 I CB 0.345 38.344 38.000 -0.002 0.000 1.455 57 I HN 0.387 nan 8.210 nan 0.000 0.630 58 E N 2.094 122.273 120.200 -0.035 0.000 2.180 58 E HA 0.271 4.837 4.350 0.361 0.000 0.283 58 E C 0.458 177.013 176.600 -0.075 0.000 1.061 58 E CA 0.577 56.946 56.400 -0.052 0.000 0.861 58 E CB 0.732 30.404 29.700 -0.047 0.000 1.056 58 E HN 0.927 nan 8.360 nan 0.000 0.407 59 G N 4.109 112.873 108.800 -0.060 0.000 2.203 59 G HA2 -0.253 3.924 3.960 0.361 0.000 0.231 59 G HA3 -0.253 3.924 3.960 0.361 0.000 0.231 59 G C 0.066 175.048 174.900 0.136 0.000 1.058 59 G CA 0.409 45.509 45.100 0.001 0.000 0.781 59 G HN 0.518 nan 8.290 nan 0.000 0.496 60 Q N -0.445 119.359 119.800 0.007 0.000 2.306 60 Q HA 0.768 5.325 4.340 0.361 0.000 0.265 60 Q C -0.328 175.469 176.000 -0.339 0.000 1.022 60 Q CA -0.310 55.464 55.803 -0.048 0.000 0.853 60 Q CB 1.812 30.571 28.738 0.035 0.000 1.327 60 Q HN 1.004 nan 8.270 nan 0.000 0.449 61 A N 4.145 126.499 122.820 -0.777 0.000 2.304 61 A HA 0.579 5.115 4.320 0.361 0.000 0.314 61 A C -0.067 177.237 177.584 -0.467 0.000 1.187 61 A CA -0.517 51.100 52.037 -0.700 0.000 0.810 61 A CB 0.244 18.705 19.000 -0.898 0.000 1.183 61 A HN 0.852 nan 8.150 nan 0.000 0.487 62 I N -0.269 120.190 120.570 -0.184 0.000 3.557 62 I HA 0.436 4.823 4.170 0.361 0.000 0.259 62 I C -0.534 175.573 176.117 -0.017 0.000 1.108 62 I CA -0.156 61.108 61.300 -0.059 0.000 1.536 62 I CB 0.149 38.144 38.000 -0.009 0.000 1.727 62 I HN 0.362 nan 8.210 nan 0.000 0.408 63 L N 1.169 122.394 121.223 0.004 0.000 2.406 63 L HA 0.457 5.014 4.340 0.361 0.000 0.272 63 L C -1.776 175.124 176.870 0.050 0.000 0.980 63 L CA -0.549 54.300 54.840 0.014 0.000 0.831 63 L CB 2.486 44.539 42.059 -0.010 0.000 1.253 63 L HN 0.244 nan 8.230 nan 0.000 0.406 64 Y N 3.211 123.441 120.300 -0.117 0.000 2.662 64 Y HA 0.283 5.049 4.550 0.361 0.000 0.358 64 Y C -0.386 175.396 175.900 -0.197 0.000 1.041 64 Y CA -0.483 57.490 58.100 -0.211 0.000 1.184 64 Y CB 0.964 39.205 38.460 -0.365 0.000 1.114 64 Y HN 0.489 nan 8.280 nan 0.000 0.650 65 Q N 4.111 123.783 119.800 -0.213 0.000 2.441 65 Q HA 0.270 4.827 4.340 0.361 0.000 0.234 65 Q C -0.298 175.610 176.000 -0.152 0.000 1.078 65 Q CA -0.253 55.476 55.803 -0.123 0.000 0.907 65 Q CB 0.164 28.849 28.738 -0.089 0.000 1.269 65 Q HN 0.738 nan 8.270 nan 0.000 0.502 66 N N 1.681 120.330 118.700 -0.085 0.000 2.816 66 N HA -0.133 4.824 4.740 0.361 0.000 0.247 66 N C -0.679 174.782 175.510 -0.082 0.000 1.100 66 N CA 0.297 53.306 53.050 -0.069 0.000 0.687 66 N CB -0.192 38.262 38.487 -0.056 0.000 1.003 66 N HN 0.405 nan 8.380 nan 0.000 0.554 67 K N -0.063 120.268 120.400 -0.116 0.000 1.884 67 K HA 0.612 5.148 4.320 0.361 0.000 0.250 67 K C -0.824 175.891 176.600 0.191 0.000 1.009 67 K CA -0.296 55.956 56.287 -0.059 0.000 0.925 67 K CB 0.424 32.698 32.500 -0.377 0.000 1.839 67 K HN 0.052 nan 8.250 nan 0.000 0.735 68 F N 0.971 120.992 119.950 0.120 0.000 2.557 68 F HA 0.411 5.155 4.527 0.361 0.000 0.316 68 F C -1.138 174.753 175.800 0.152 0.000 1.141 68 F CA -0.980 57.148 58.000 0.213 0.000 0.922 68 F CB 1.277 40.359 39.000 0.136 0.000 1.194 68 F HN 0.141 nan 8.300 nan 0.000 0.443 69 L N 3.773 125.133 121.223 0.227 0.000 2.330 69 L HA 0.799 5.356 4.340 0.361 0.000 0.271 69 L C -0.676 176.128 176.870 -0.111 0.000 1.013 69 L CA -0.123 54.717 54.840 0.001 0.000 0.816 69 L CB 2.173 44.077 42.059 -0.259 0.000 1.287 69 L HN 0.603 nan 8.230 nan 0.000 0.435 70 T N 4.432 118.878 114.554 -0.180 0.000 2.952 70 T HA 0.582 5.149 4.350 0.361 0.000 0.305 70 T C -1.723 172.856 174.700 -0.201 0.000 1.064 70 T CA -0.486 61.468 62.100 -0.243 0.000 1.008 70 T CB 0.672 69.456 68.868 -0.139 0.000 1.078 70 T HN 0.371 nan 8.240 nan 0.000 0.459 71 L N 5.830 126.932 121.223 -0.202 0.000 2.470 71 L HA 0.440 4.997 4.340 0.361 0.000 0.253 71 L C 0.290 177.111 176.870 -0.081 0.000 1.163 71 L CA -0.201 54.578 54.840 -0.103 0.000 0.932 71 L CB 0.369 42.398 42.059 -0.051 0.000 1.213 71 L HN 0.868 nan 8.230 nan 0.000 0.485 72 N N 2.716 121.379 118.700 -0.061 0.000 2.693 72 N HA -0.230 4.727 4.740 0.361 0.000 0.249 72 N C 1.075 176.557 175.510 -0.046 0.000 1.119 72 N CA 1.263 54.289 53.050 -0.039 0.000 0.717 72 N CB -0.938 37.539 38.487 -0.017 0.000 1.071 72 N HN 0.934 nan 8.380 nan 0.000 0.555 73 G N -1.621 107.135 108.800 -0.073 0.000 3.709 73 G HA2 -0.176 4.001 3.960 0.361 0.000 0.196 73 G HA3 -0.176 4.001 3.960 0.361 0.000 0.196 73 G C -0.234 174.604 174.900 -0.103 0.000 1.177 73 G CA -0.075 44.985 45.100 -0.067 0.000 0.906 73 G HN 0.354 nan 8.290 nan 0.000 0.416 74 K N 1.169 121.479 120.400 -0.151 0.000 2.185 74 K HA 0.677 5.214 4.320 0.361 0.000 0.271 74 K C -0.201 176.084 176.600 -0.525 0.000 1.013 74 K CA 0.094 56.234 56.287 -0.244 0.000 0.943 74 K CB 1.241 33.630 32.500 -0.185 0.000 0.998 74 K HN 0.123 nan 8.250 nan 0.000 0.468 75 K N 1.505 121.507 120.400 -0.664 0.000 2.480 75 K HA 0.476 5.013 4.320 0.361 0.000 0.258 75 K C -1.563 174.161 176.600 -1.459 0.000 0.990 75 K CA -0.968 54.740 56.287 -0.965 0.000 0.857 75 K CB 1.866 34.158 32.500 -0.347 0.000 1.384 75 K HN 0.522 nan 8.250 nan 0.000 0.446 76 Y N -1.616 118.162 120.300 -0.870 0.000 2.662 76 Y HA 0.346 5.112 4.550 0.361 0.000 0.334 76 Y C -1.431 173.781 175.900 -1.147 0.000 1.185 76 Y CA -1.334 56.024 58.100 -1.237 0.000 1.074 76 Y CB 0.222 38.242 38.460 -0.734 0.000 1.330 76 Y HN 0.456 nan 8.280 nan 0.000 0.458 77 Y N 1.841 121.569 120.300 -0.952 0.000 2.361 77 Y HA 0.750 5.517 4.550 0.361 0.000 0.332 77 Y C -1.667 173.929 175.900 -0.508 0.000 1.101 77 Y CA -2.347 55.170 58.100 -0.971 0.000 1.137 77 Y CB 0.844 38.930 38.460 -0.623 0.000 1.207 77 Y HN 0.549 nan 8.280 nan 0.000 0.463 78 F N 3.114 122.544 119.950 -0.867 0.000 2.492 78 F HA 0.690 5.434 4.527 0.361 0.000 0.327 78 F C 0.759 176.074 175.800 -0.808 0.000 1.079 78 F CA -0.201 57.432 58.000 -0.612 0.000 0.967 78 F CB 1.851 40.701 39.000 -0.250 0.000 1.169 78 F HN 0.636 nan 8.300 nan 0.000 0.472 79 G N 0.222 108.807 108.800 -0.359 0.000 2.857 79 G HA2 0.378 4.555 3.960 0.361 0.000 0.217 79 G HA3 0.378 4.555 3.960 0.361 0.000 0.217 79 G C 0.569 175.392 174.900 -0.128 0.000 1.357 79 G CA 0.038 44.958 45.100 -0.299 0.000 1.033 79 G HN 0.617 nan 8.290 nan 0.000 0.571 80 S N -0.634 115.016 115.700 -0.085 0.000 2.338 80 S HA -0.064 4.623 4.470 0.361 0.000 0.218 80 S C 0.870 175.451 174.600 -0.031 0.000 1.032 80 S CA 0.939 59.113 58.200 -0.043 0.000 0.999 80 S CB -0.421 62.763 63.200 -0.027 0.000 0.905 80 S HN 0.501 nan 8.310 nan 0.000 0.439 81 D N 1.747 122.128 120.400 -0.032 0.000 2.450 81 D HA 0.174 5.031 4.640 0.361 0.000 0.247 81 D C 0.397 176.696 176.300 -0.001 0.000 1.162 81 D CA 0.111 54.099 54.000 -0.020 0.000 0.879 81 D CB 1.030 41.813 40.800 -0.027 0.000 1.163 81 D HN 0.309 nan 8.370 nan 0.000 0.472 82 S N 2.947 118.657 115.700 0.016 0.000 2.520 82 S HA -0.121 4.566 4.470 0.361 0.000 0.249 82 S C 0.867 175.545 174.600 0.130 0.000 0.983 82 S CA 0.683 58.916 58.200 0.055 0.000 0.958 82 S CB 0.130 63.347 63.200 0.029 0.000 0.750 82 S HN 0.401 nan 8.310 nan 0.000 0.527 83 K N 1.704 122.147 120.400 0.071 0.000 2.138 83 K HA 0.404 4.941 4.320 0.361 0.000 0.251 83 K C 0.143 176.755 176.600 0.019 0.000 1.015 83 K CA -0.229 56.093 56.287 0.059 0.000 0.917 83 K CB 0.215 32.704 32.500 -0.019 0.000 1.021 83 K HN 0.108 nan 8.250 nan 0.000 0.485 84 A N 1.900 124.674 122.820 -0.076 0.000 2.489 84 A HA 0.185 4.721 4.320 0.361 0.000 0.289 84 A C 0.139 177.399 177.584 -0.540 0.000 1.216 84 A CA -0.344 51.362 52.037 -0.551 0.000 0.883 84 A CB -0.612 18.143 19.000 -0.408 0.000 1.110 84 A HN 0.343 nan 8.150 nan 0.000 0.523 85 V N 3.810 123.333 119.914 -0.651 0.000 2.583 85 V HA 0.558 4.895 4.120 0.361 0.000 0.287 85 V C 0.790 176.634 176.094 -0.417 0.000 1.051 85 V CA 0.477 62.525 62.300 -0.421 0.000 1.010 85 V CB 1.090 32.707 31.823 -0.344 0.000 0.988 85 V HN 1.054 nan 8.190 nan 0.000 0.478 86 T N 0.653 115.040 114.554 -0.279 0.000 2.841 86 T HA 0.918 5.484 4.350 0.361 0.000 0.296 86 T C -0.107 174.474 174.700 -0.199 0.000 1.166 86 T CA -0.156 61.793 62.100 -0.252 0.000 1.007 86 T CB 1.878 70.577 68.868 -0.281 0.000 1.253 86 T HN 1.768 nan 8.240 nan 0.000 0.511 87 G N -0.118 108.514 108.800 -0.281 0.000 2.373 87 G HA2 0.194 4.371 3.960 0.361 0.000 0.634 87 G HA3 0.194 4.371 3.960 0.361 0.000 0.634 87 G C -1.414 173.435 174.900 -0.085 0.000 1.267 87 G CA -0.619 44.346 45.100 -0.225 0.000 1.008 87 G HN 1.140 nan 8.290 nan 0.000 0.497 88 L N 1.044 122.396 121.223 0.214 0.000 2.313 88 L HA 0.721 5.278 4.340 0.361 0.000 0.282 88 L C 0.897 177.867 176.870 0.167 0.000 1.092 88 L CA -0.585 54.465 54.840 0.349 0.000 0.831 88 L CB 0.124 42.350 42.059 0.279 0.000 1.159 88 L HN 0.708 nan 8.230 nan 0.000 0.442 89 R N 2.790 123.399 120.500 0.180 0.000 2.950 89 R HA 0.712 5.269 4.340 0.361 0.000 0.253 89 R C -1.015 175.378 176.300 0.155 0.000 1.168 89 R CA -1.044 55.151 56.100 0.159 0.000 1.014 89 R CB 1.543 31.965 30.300 0.203 0.000 1.228 89 R HN 0.374 nan 8.270 nan 0.000 0.487 90 T N 1.359 116.002 114.554 0.148 0.000 3.523 90 T HA 0.263 4.829 4.350 0.361 0.000 0.265 90 T C -0.848 173.929 174.700 0.129 0.000 0.986 90 T CA -0.528 61.648 62.100 0.126 0.000 1.616 90 T CB -0.124 68.790 68.868 0.075 0.000 0.803 90 T HN 0.265 nan 8.240 nan 0.000 0.603 91 I N 2.170 122.835 120.570 0.160 0.000 2.371 91 I HA 0.304 4.691 4.170 0.361 0.000 0.290 91 I C 0.676 176.846 176.117 0.089 0.000 1.028 91 I CA 0.040 61.412 61.300 0.120 0.000 1.345 91 I CB 0.313 38.353 38.000 0.066 0.000 1.407 91 I HN 0.408 nan 8.210 nan 0.000 0.501 92 D N 5.057 125.503 120.400 0.076 0.000 2.911 92 D HA -0.219 4.638 4.640 0.361 0.000 0.227 92 D C 1.144 177.476 176.300 0.053 0.000 1.164 92 D CA 1.404 55.439 54.000 0.058 0.000 0.782 92 D CB -1.132 39.696 40.800 0.047 0.000 1.094 92 D HN 1.207 nan 8.370 nan 0.000 0.425 93 G N -0.848 107.986 108.800 0.058 0.000 2.141 93 G HA2 -0.305 3.872 3.960 0.361 0.000 0.242 93 G HA3 -0.305 3.872 3.960 0.361 0.000 0.242 93 G C 0.064 174.990 174.900 0.043 0.000 0.982 93 G CA 0.388 45.513 45.100 0.043 0.000 0.662 93 G HN 0.267 nan 8.290 nan 0.000 0.527 94 K N 0.748 121.197 120.400 0.083 0.000 2.358 94 K HA 0.404 4.941 4.320 0.361 0.000 0.260 94 K C 0.146 176.831 176.600 0.141 0.000 0.956 94 K CA -0.592 55.750 56.287 0.093 0.000 0.834 94 K CB 1.635 34.253 32.500 0.198 0.000 1.102 94 K HN 0.238 nan 8.250 nan 0.000 0.431 95 K N 2.647 123.043 120.400 -0.007 0.000 2.234 95 K HA 0.276 4.813 4.320 0.361 0.000 0.282 95 K C -0.720 175.805 176.600 -0.125 0.000 1.039 95 K CA -0.321 55.970 56.287 0.008 0.000 0.928 95 K CB 0.647 33.119 32.500 -0.047 0.000 1.039 95 K HN 0.380 nan 8.250 nan 0.000 0.470 96 Y N 1.213 121.511 120.300 -0.003 0.000 2.477 96 Y HA 0.250 5.017 4.550 0.361 0.000 0.347 96 Y C -1.007 174.859 175.900 -0.057 0.000 0.981 96 Y CA -0.836 57.218 58.100 -0.077 0.000 1.033 96 Y CB 1.679 40.157 38.460 0.032 0.000 1.245 96 Y HN 0.458 nan 8.280 nan 0.000 0.455 97 Y N 4.309 124.413 120.300 -0.326 0.000 2.475 97 Y HA 0.508 5.275 4.550 0.361 0.000 0.343 97 Y C -1.949 173.628 175.900 -0.537 0.000 1.068 97 Y CA -1.290 56.589 58.100 -0.368 0.000 1.307 97 Y CB 0.281 38.472 38.460 -0.448 0.000 1.097 97 Y HN 0.492 nan 8.280 nan 0.000 0.530 98 F N 2.596 122.338 119.950 -0.346 0.000 2.425 98 F HA 0.299 5.043 4.527 0.361 0.000 0.331 98 F C 0.805 176.307 175.800 -0.497 0.000 1.085 98 F CA -1.047 56.779 58.000 -0.290 0.000 1.028 98 F CB 0.682 39.613 39.000 -0.115 0.000 1.177 98 F HN 0.397 nan 8.300 nan 0.000 0.487 99 N N 1.425 120.032 118.700 -0.155 0.000 1.916 99 N HA -0.173 4.783 4.740 0.361 0.000 0.307 99 N C 1.200 176.537 175.510 -0.289 0.000 1.322 99 N CA 0.572 53.488 53.050 -0.224 0.000 0.808 99 N CB 0.690 39.109 38.487 -0.114 0.000 1.056 99 N HN 0.828 nan 8.380 nan 0.000 0.499 100 T N 2.305 116.651 114.554 -0.346 0.000 2.867 100 T HA -0.091 4.475 4.350 0.361 0.000 0.268 100 T C 1.034 175.631 174.700 -0.170 0.000 1.057 100 T CA 1.635 63.565 62.100 -0.284 0.000 1.136 100 T CB -0.111 68.620 68.868 -0.228 0.000 0.874 100 T HN 0.826 nan 8.240 nan 0.000 0.466 101 N N -0.184 118.446 118.700 -0.116 0.000 2.305 101 N HA 0.180 5.137 4.740 0.361 0.000 0.248 101 N C -0.604 174.903 175.510 -0.005 0.000 1.290 101 N CA -0.480 52.542 53.050 -0.047 0.000 0.873 101 N CB 1.189 39.668 38.487 -0.013 0.000 1.261 101 N HN 0.145 nan 8.380 nan 0.000 0.504 102 T N -0.991 113.513 114.554 -0.085 0.000 2.731 102 T HA 0.492 5.059 4.350 0.361 0.000 0.300 102 T C 0.500 174.985 174.700 -0.358 0.000 1.283 102 T CA -0.300 61.741 62.100 -0.100 0.000 1.005 102 T CB 1.557 70.409 68.868 -0.026 0.000 1.420 102 T HN 0.032 nan 8.240 nan 0.000 0.503 103 A N 0.088 122.628 122.820 -0.468 0.000 2.095 103 A HA 0.453 4.990 4.320 0.361 0.000 0.212 103 A C 1.367 178.903 177.584 -0.081 0.000 1.162 103 A CA 0.486 52.219 52.037 -0.508 0.000 0.753 103 A CB -0.491 18.074 19.000 -0.726 0.000 0.840 103 A HN 0.517 nan 8.150 nan 0.000 0.468 104 V N -0.500 119.375 119.914 -0.065 0.000 4.510 104 V HA 0.540 4.877 4.120 0.361 0.000 0.153 104 V C 0.834 176.939 176.094 0.018 0.000 1.194 104 V CA 0.385 62.680 62.300 -0.009 0.000 1.217 104 V CB -0.497 31.325 31.823 -0.001 0.000 1.157 104 V HN 0.624 nan 8.190 nan 0.000 0.363 105 A N -0.912 121.914 122.820 0.010 0.000 2.517 105 A HA 0.702 5.239 4.320 0.361 0.000 0.297 105 A C -1.449 176.118 177.584 -0.028 0.000 1.050 105 A CA -0.330 51.711 52.037 0.007 0.000 0.694 105 A CB 1.867 20.892 19.000 0.041 0.000 1.277 105 A HN 0.419 nan 8.150 nan 0.000 0.400 106 V N 2.787 122.665 119.914 -0.059 0.000 2.376 106 V HA 0.710 5.047 4.120 0.361 0.000 0.287 106 V C 0.443 176.485 176.094 -0.086 0.000 1.015 106 V CA 0.347 62.620 62.300 -0.046 0.000 0.834 106 V CB 1.173 32.983 31.823 -0.021 0.000 1.001 106 V HN 1.278 nan 8.190 nan 0.000 0.428 107 T N 1.383 115.873 114.554 -0.106 0.000 2.676 107 T HA 0.932 5.498 4.350 0.361 0.000 0.269 107 T C 0.340 174.944 174.700 -0.161 0.000 0.952 107 T CA -0.128 61.871 62.100 -0.169 0.000 1.040 107 T CB 1.552 70.319 68.868 -0.168 0.000 1.352 107 T HN 1.918 nan 8.240 nan 0.000 0.554 108 G N -0.557 108.006 108.800 -0.395 0.000 2.855 108 G HA2 -0.134 4.043 3.960 0.361 0.000 0.352 108 G HA3 -0.134 4.043 3.960 0.361 0.000 0.352 108 G C -0.573 174.191 174.900 -0.226 0.000 1.415 108 G CA -0.426 44.354 45.100 -0.533 0.000 0.871 108 G HN 0.994 nan 8.290 nan 0.000 0.543 109 W N 0.273 121.638 121.300 0.108 0.000 2.480 109 W HA 0.390 5.266 4.660 0.361 0.000 0.337 109 W C 0.985 177.568 176.519 0.108 0.000 1.201 109 W CA 0.752 58.199 57.345 0.170 0.000 1.309 109 W CB 0.329 29.878 29.460 0.147 0.000 1.168 109 W HN 0.467 nan 8.180 nan 0.000 0.566 110 Q N 2.672 122.698 119.800 0.376 0.000 3.258 110 Q HA 0.085 4.642 4.340 0.361 0.000 0.214 110 Q C -0.693 175.498 176.000 0.318 0.000 0.873 110 Q CA -0.372 55.610 55.803 0.297 0.000 0.752 110 Q CB 0.922 29.820 28.738 0.267 0.000 1.396 110 Q HN 0.322 nan 8.270 nan 0.000 0.463 111 T N 3.068 117.776 114.554 0.255 0.000 2.761 111 T HA 0.179 4.746 4.350 0.361 0.000 0.262 111 T C 0.725 175.552 174.700 0.213 0.000 0.968 111 T CA 0.536 62.759 62.100 0.205 0.000 1.235 111 T CB -0.434 68.512 68.868 0.130 0.000 0.925 111 T HN 0.312 nan 8.240 nan 0.000 0.545 112 I N 4.516 125.270 120.570 0.306 0.000 2.347 112 I HA 0.225 4.611 4.170 0.361 0.000 0.283 112 I C -0.107 176.169 176.117 0.266 0.000 1.058 112 I CA -0.758 60.722 61.300 0.299 0.000 1.202 112 I CB 0.458 38.670 38.000 0.354 0.000 1.386 112 I HN 0.508 nan 8.210 nan 0.000 0.475 113 N N 4.974 123.773 118.700 0.165 0.000 2.780 113 N HA -0.180 4.776 4.740 0.361 0.000 0.248 113 N C 0.783 176.356 175.510 0.106 0.000 1.102 113 N CA 1.205 54.331 53.050 0.128 0.000 0.697 113 N CB -1.420 37.149 38.487 0.137 0.000 1.028 113 N HN 1.070 nan 8.380 nan 0.000 0.554 114 G N -1.871 106.981 108.800 0.087 0.000 2.284 114 G HA2 -0.342 3.835 3.960 0.361 0.000 0.230 114 G HA3 -0.342 3.835 3.960 0.361 0.000 0.230 114 G C -0.126 174.788 174.900 0.022 0.000 1.021 114 G CA 0.499 45.632 45.100 0.055 0.000 0.619 114 G HN 0.331 nan 8.290 nan 0.000 0.510 115 K N 1.527 121.925 120.400 -0.003 0.000 2.276 115 K HA 0.408 4.945 4.320 0.361 0.000 0.285 115 K C 0.066 176.506 176.600 -0.267 0.000 1.062 115 K CA -0.278 55.884 56.287 -0.208 0.000 0.918 115 K CB 1.274 33.529 32.500 -0.408 0.000 1.055 115 K HN 0.382 nan 8.250 nan 0.000 0.477 116 K N 3.953 124.256 120.400 -0.161 0.000 2.231 116 K HA 0.167 4.704 4.320 0.361 0.000 0.275 116 K C -0.528 176.078 176.600 0.010 0.000 1.105 116 K CA -0.266 56.068 56.287 0.079 0.000 0.931 116 K CB 0.154 32.819 32.500 0.275 0.000 1.296 116 K HN 0.348 nan 8.250 nan 0.000 0.446 117 Y N 1.174 121.516 120.300 0.069 0.000 2.307 117 Y HA 0.202 4.969 4.550 0.361 0.000 0.324 117 Y C -0.027 175.585 175.900 -0.481 0.000 1.238 117 Y CA -0.653 57.283 58.100 -0.274 0.000 1.280 117 Y CB 0.575 38.796 38.460 -0.397 0.000 1.248 117 Y HN 0.390 nan 8.280 nan 0.000 0.508 118 Y N 1.871 121.544 120.300 -1.046 0.000 2.446 118 Y HA 0.614 5.381 4.550 0.361 0.000 0.345 118 Y C -1.903 173.237 175.900 -1.267 0.000 0.984 118 Y CA -2.094 55.280 58.100 -1.210 0.000 1.058 118 Y CB 1.030 38.496 38.460 -1.656 0.000 1.220 118 Y HN 0.474 nan 8.280 nan 0.000 0.455 119 F N 4.126 123.285 119.950 -1.318 0.000 2.518 119 F HA 0.304 5.048 4.527 0.362 0.000 0.323 119 F C 0.205 175.406 175.800 -0.998 0.000 1.129 119 F CA -0.935 56.501 58.000 -0.940 0.000 0.920 119 F CB 1.380 39.965 39.000 -0.691 0.000 1.160 119 F HN 0.520 nan 8.300 nan 0.000 0.440 120 N N 1.320 119.763 118.700 -0.428 0.000 2.357 120 N HA -0.077 4.879 4.740 0.361 0.000 0.257 120 N C 1.102 176.488 175.510 -0.207 0.000 1.250 120 N CA 0.530 53.432 53.050 -0.248 0.000 0.862 120 N CB 0.950 39.347 38.487 -0.149 0.000 1.066 120 N HN 0.873 nan 8.380 nan 0.000 0.468 121 T N 0.522 114.991 114.554 -0.142 0.000 3.085 121 T HA 0.015 4.582 4.350 0.361 0.000 0.263 121 T C 1.001 175.662 174.700 -0.064 0.000 1.127 121 T CA 0.539 62.583 62.100 -0.094 0.000 1.103 121 T CB 0.081 68.927 68.868 -0.036 0.000 0.921 121 T HN 0.489 nan 8.240 nan 0.000 0.510 122 N N 1.778 120.439 118.700 -0.064 0.000 2.420 122 N HA 0.018 4.975 4.740 0.361 0.000 0.185 122 N C 1.954 177.423 175.510 -0.069 0.000 1.033 122 N CA 1.818 54.838 53.050 -0.051 0.000 0.879 122 N CB -0.346 38.118 38.487 -0.039 0.000 1.071 122 N HN 0.683 nan 8.380 nan 0.000 0.437 123 T N -1.717 112.775 114.554 -0.103 0.000 3.069 123 T HA 0.116 4.683 4.350 0.361 0.000 0.252 123 T C 0.824 175.398 174.700 -0.209 0.000 1.053 123 T CA 0.625 62.640 62.100 -0.140 0.000 0.964 123 T CB -0.107 68.667 68.868 -0.156 0.000 1.005 123 T HN 0.220 nan 8.240 nan 0.000 0.532 124 S N 0.606 116.195 115.700 -0.186 0.000 3.380 124 S HA -0.181 4.506 4.470 0.361 0.000 0.300 124 S C 0.057 174.552 174.600 -0.176 0.000 1.255 124 S CA 0.680 58.754 58.200 -0.211 0.000 0.963 124 S CB -2.898 60.100 63.200 -0.337 0.000 1.106 124 S HN 0.794 nan 8.310 nan 0.000 0.629 125 I N 1.335 121.795 120.570 -0.182 0.000 2.385 125 I HA 0.639 5.025 4.170 0.361 0.000 0.294 125 I C 1.017 177.033 176.117 -0.168 0.000 0.988 125 I CA -0.447 60.753 61.300 -0.166 0.000 1.265 125 I CB 1.422 39.276 38.000 -0.243 0.000 1.388 125 I HN 0.401 nan 8.210 nan 0.000 0.480 126 A N 5.011 127.724 122.820 -0.178 0.000 2.594 126 A HA 0.049 4.586 4.320 0.361 0.000 0.291 126 A C 0.768 178.029 177.584 -0.540 0.000 1.374 126 A CA 0.278 51.953 52.037 -0.604 0.000 1.025 126 A CB -0.546 18.066 19.000 -0.646 0.000 1.072 126 A HN 0.781 nan 8.150 nan 0.000 0.555 127 S N 2.513 117.882 115.700 -0.552 0.000 2.573 127 S HA 0.299 4.986 4.470 0.361 0.000 0.297 127 S C 0.686 174.960 174.600 -0.544 0.000 1.280 127 S CA 0.789 58.729 58.200 -0.434 0.000 1.061 127 S CB -0.134 62.885 63.200 -0.303 0.000 0.812 127 S HN 1.294 nan 8.310 nan 0.000 0.500 128 T N 1.829 116.218 114.554 -0.274 0.000 2.896 128 T HA 0.787 5.354 4.350 0.361 0.000 0.297 128 T C 0.401 175.023 174.700 -0.131 0.000 1.108 128 T CA -0.177 61.812 62.100 -0.184 0.000 1.004 128 T CB 0.982 69.736 68.868 -0.189 0.000 1.159 128 T HN 1.725 nan 8.240 nan 0.000 0.499 129 G N 0.599 109.216 108.800 -0.304 0.000 2.750 129 G HA2 -0.188 3.989 3.960 0.361 0.000 0.228 129 G HA3 -0.188 3.989 3.960 0.361 0.000 0.228 129 G C -0.531 174.185 174.900 -0.307 0.000 1.367 129 G CA -0.218 44.578 45.100 -0.506 0.000 0.871 129 G HN 1.521 nan 8.290 nan 0.000 0.560 130 Y N 2.245 122.486 120.300 -0.099 0.000 2.733 130 Y HA 0.436 5.203 4.550 0.361 0.000 0.359 130 Y C 0.802 176.773 175.900 0.118 0.000 1.242 130 Y CA 0.980 59.180 58.100 0.166 0.000 1.715 130 Y CB -0.251 38.371 38.460 0.270 0.000 1.365 130 Y HN 0.569 nan 8.280 nan 0.000 0.488 131 T N 7.595 122.040 114.554 -0.182 0.000 2.792 131 T HA 0.427 4.994 4.350 0.361 0.000 0.280 131 T C -0.075 174.554 174.700 -0.119 0.000 0.990 131 T CA -0.656 61.379 62.100 -0.108 0.000 0.960 131 T CB 0.906 69.787 68.868 0.022 0.000 0.939 131 T HN 0.441 nan 8.240 nan 0.000 0.439 132 I N 4.255 124.770 120.570 -0.092 0.000 2.278 132 I HA 0.271 4.658 4.170 0.361 0.000 0.296 132 I C -0.150 175.964 176.117 -0.005 0.000 1.121 132 I CA -0.212 61.080 61.300 -0.014 0.000 1.267 132 I CB -0.074 37.949 38.000 0.039 0.000 1.447 132 I HN 0.462 nan 8.210 nan 0.000 0.509 133 I N 6.343 126.927 120.570 0.024 0.000 2.312 133 I HA 0.101 4.488 4.170 0.361 0.000 0.290 133 I C 0.931 177.067 176.117 0.032 0.000 1.008 133 I CA -0.245 61.024 61.300 -0.052 0.000 1.226 133 I CB 1.166 38.989 38.000 -0.294 0.000 1.371 133 I HN 0.826 nan 8.210 nan 0.000 0.468 134 S N 3.571 119.282 115.700 0.018 0.000 3.561 134 S HA -0.206 4.481 4.470 0.361 0.000 0.318 134 S C 0.952 175.561 174.600 0.015 0.000 1.181 134 S CA 0.686 58.907 58.200 0.036 0.000 0.916 134 S CB -2.109 61.130 63.200 0.066 0.000 0.966 134 S HN 1.910 nan 8.310 nan 0.000 0.550 135 G N -0.341 108.453 108.800 -0.010 0.000 2.157 135 G HA2 -0.247 3.930 3.960 0.361 0.000 0.248 135 G HA3 -0.247 3.930 3.960 0.361 0.000 0.248 135 G C -0.222 174.586 174.900 -0.153 0.000 0.979 135 G CA 0.477 45.546 45.100 -0.052 0.000 0.650 135 G HN 1.012 nan 8.290 nan 0.000 0.529 136 K N 0.889 121.217 120.400 -0.121 0.000 2.535 136 K HA 0.451 4.988 4.320 0.361 0.000 0.253 136 K C -0.739 175.788 176.600 -0.120 0.000 0.953 136 K CA -0.904 55.240 56.287 -0.238 0.000 0.863 136 K CB 0.862 33.354 32.500 -0.014 0.000 1.111 136 K HN 0.527 nan 8.250 nan 0.000 0.431 137 H N 1.575 120.631 119.070 -0.023 0.000 2.846 137 H HA 0.263 5.036 4.556 0.361 0.000 0.278 137 H C -0.445 174.897 175.328 0.023 0.000 1.117 137 H CA -0.519 55.470 56.048 -0.097 0.000 1.406 137 H CB -0.252 29.284 29.762 -0.377 0.000 1.445 137 H HN 0.227 nan 8.280 nan 0.000 0.469 138 F N 1.580 121.541 119.950 0.018 0.000 2.294 138 F HA 0.413 5.157 4.527 0.361 0.000 0.319 138 F C 0.006 175.533 175.800 -0.456 0.000 1.107 138 F CA -0.802 57.133 58.000 -0.109 0.000 1.094 138 F CB 0.576 39.399 39.000 -0.295 0.000 1.508 138 F HN 0.487 nan 8.300 nan 0.000 0.506 139 Y N -0.285 119.429 120.300 -0.977 0.000 2.492 139 Y HA 0.588 5.355 4.550 0.362 0.000 0.346 139 Y C -1.815 173.339 175.900 -1.244 0.000 0.997 139 Y CA -1.673 55.769 58.100 -1.097 0.000 1.025 139 Y CB 1.486 39.002 38.460 -1.573 0.000 1.263 139 Y HN 0.344 nan 8.280 nan 0.000 0.454 140 F N 4.247 123.622 119.950 -0.960 0.000 2.591 140 F HA 0.346 5.090 4.527 0.361 0.000 0.309 140 F C -0.161 175.207 175.800 -0.719 0.000 1.098 140 F CA -1.198 56.412 58.000 -0.650 0.000 0.937 140 F CB 1.384 40.111 39.000 -0.455 0.000 1.250 140 F HN 0.604 nan 8.300 nan 0.000 0.447 141 N N -0.869 117.691 118.700 -0.233 0.000 2.285 141 N HA 0.061 5.018 4.740 0.361 0.000 0.262 141 N C 0.964 176.412 175.510 -0.104 0.000 1.299 141 N CA 0.231 53.191 53.050 -0.150 0.000 0.930 141 N CB -0.284 38.184 38.487 -0.032 0.000 1.157 141 N HN 0.705 nan 8.380 nan 0.000 0.532 142 T N -4.329 110.195 114.554 -0.050 0.000 2.962 142 T HA -0.069 4.498 4.350 0.361 0.000 0.270 142 T C 0.453 175.134 174.700 -0.031 0.000 1.088 142 T CA 1.105 63.181 62.100 -0.040 0.000 1.127 142 T CB -0.301 68.563 68.868 -0.006 0.000 0.883 142 T HN 0.406 nan 8.240 nan 0.000 0.493 143 D N 1.057 121.454 120.400 -0.004 0.000 2.340 143 D HA 0.258 5.115 4.640 0.361 0.000 0.220 143 D C 1.817 178.126 176.300 0.016 0.000 1.039 143 D CA 0.856 54.869 54.000 0.022 0.000 0.866 143 D CB -0.266 40.577 40.800 0.071 0.000 0.913 143 D HN 0.595 nan 8.370 nan 0.000 0.523 144 G N 0.673 109.449 108.800 -0.041 0.000 2.199 144 G HA2 -0.302 3.875 3.960 0.361 0.000 0.254 144 G HA3 -0.302 3.875 3.960 0.361 0.000 0.254 144 G C 0.459 175.366 174.900 0.011 0.000 0.982 144 G CA 0.063 45.085 45.100 -0.130 0.000 0.632 144 G HN 0.374 nan 8.290 nan 0.000 0.529 145 I N 1.255 121.880 120.570 0.092 0.000 2.754 145 I HA 0.195 4.582 4.170 0.361 0.000 0.285 145 I C 1.349 177.493 176.117 0.045 0.000 1.166 145 I CA -0.138 61.129 61.300 -0.056 0.000 1.417 145 I CB 0.873 38.852 38.000 -0.035 0.000 1.382 145 I HN 0.247 nan 8.210 nan 0.000 0.588 146 M N 5.945 125.543 119.600 -0.004 0.000 2.350 146 M HA 0.037 4.734 4.480 0.361 0.000 0.338 146 M C -0.470 175.776 176.300 -0.090 0.000 1.559 146 M CA -0.065 55.228 55.300 -0.011 0.000 1.217 146 M CB 0.012 32.667 32.600 0.091 0.000 1.808 146 M HN 0.490 nan 8.290 nan 0.000 0.458 147 Q N 5.769 125.440 119.800 -0.214 0.000 2.441 147 Q HA 0.258 4.815 4.340 0.361 0.000 0.234 147 Q C -0.698 175.291 176.000 -0.020 0.000 1.078 147 Q CA -0.285 55.420 55.803 -0.164 0.000 0.907 147 Q CB 0.031 28.488 28.738 -0.468 0.000 1.269 147 Q HN 0.671 nan 8.270 nan 0.000 0.502 148 I N 1.602 122.266 120.570 0.156 0.000 2.648 148 I HA 0.354 4.741 4.170 0.361 0.000 0.284 148 I C 1.182 177.591 176.117 0.487 0.000 1.153 148 I CA 0.941 62.394 61.300 0.255 0.000 1.426 148 I CB 0.426 38.523 38.000 0.161 0.000 1.381 148 I HN 0.730 nan 8.210 nan 0.000 0.571 149 G N 3.621 112.719 108.800 0.497 0.000 2.302 149 G HA2 0.115 4.292 3.960 0.361 0.000 0.276 149 G HA3 0.115 4.292 3.960 0.361 0.000 0.276 149 G C -1.622 173.347 174.900 0.114 0.000 1.316 149 G CA -0.962 44.281 45.100 0.239 0.000 0.988 149 G HN 0.422 nan 8.290 nan 0.000 0.479 150 V N 1.431 121.044 119.914 -0.502 0.000 2.311 150 V HA 0.707 5.043 4.120 0.361 0.000 0.275 150 V C -0.588 175.175 176.094 -0.550 0.000 1.022 150 V CA -0.123 61.962 62.300 -0.358 0.000 0.830 150 V CB 0.043 31.463 31.823 -0.672 0.000 1.012 150 V HN 0.544 nan 8.190 nan 0.000 0.452 151 F N 2.610 122.680 119.950 0.199 0.000 2.631 151 F HA 0.562 5.307 4.527 0.362 0.000 0.328 151 F C 0.237 175.990 175.800 -0.078 0.000 1.067 151 F CA -1.136 56.814 58.000 -0.083 0.000 0.969 151 F CB 1.653 39.951 39.000 -1.170 0.000 1.332 151 F HN 0.176 nan 8.300 nan 0.000 0.490 152 K N 0.621 120.917 120.400 -0.173 0.000 2.249 152 K HA 0.640 5.176 4.320 0.361 0.000 0.280 152 K C -0.246 176.095 176.600 -0.431 0.000 1.033 152 K CA -0.190 55.637 56.287 -0.768 0.000 0.946 152 K CB 0.818 32.860 32.500 -0.764 0.000 1.005 152 K HN 0.870 nan 8.250 nan 0.000 0.469 153 G N 2.537 110.962 108.800 -0.625 0.000 2.714 153 G HA2 0.341 4.518 3.960 0.361 0.000 0.292 153 G HA3 0.341 4.518 3.960 0.361 0.000 0.292 153 G C -2.062 172.490 174.900 -0.580 0.000 1.308 153 G CA -1.185 43.414 45.100 -0.835 0.000 0.964 153 G HN 0.478 nan 8.290 nan 0.000 0.484 154 P HA -0.022 nan 4.420 nan 0.000 0.223 154 P C 0.063 177.225 177.300 -0.229 0.000 1.144 154 P CA 1.070 64.016 63.100 -0.258 0.000 0.783 154 P CB 0.461 32.078 31.700 -0.139 0.000 0.771 155 D N -1.166 119.060 120.400 -0.290 0.000 2.433 155 D HA 0.309 5.166 4.640 0.361 0.000 0.211 155 D C 1.294 177.466 176.300 -0.213 0.000 1.114 155 D CA 0.639 54.517 54.000 -0.203 0.000 0.837 155 D CB 1.083 41.784 40.800 -0.165 0.000 0.984 155 D HN 0.186 nan 8.370 nan 0.000 0.505 156 G N 0.265 108.879 108.800 -0.310 0.000 2.331 156 G HA2 -0.088 4.089 3.960 0.361 0.000 0.479 156 G HA3 -0.088 4.089 3.960 0.361 0.000 0.479 156 G C -1.301 173.371 174.900 -0.381 0.000 1.262 156 G CA -1.182 43.735 45.100 -0.305 0.000 1.029 156 G HN 0.003 nan 8.290 nan 0.000 0.487 157 F N 2.268 122.108 119.950 -0.185 0.000 2.445 157 F HA 0.446 5.191 4.527 0.362 0.000 0.359 157 F C 1.088 176.815 175.800 -0.121 0.000 1.101 157 F CA 0.141 58.039 58.000 -0.170 0.000 1.177 157 F CB 1.101 39.958 39.000 -0.239 0.000 1.110 157 F HN 0.311 nan 8.300 nan 0.000 0.522 158 E N 2.834 123.027 120.200 -0.011 0.000 2.183 158 E HA 0.109 4.676 4.350 0.361 0.000 0.271 158 E C -1.363 175.086 176.600 -0.253 0.000 0.919 158 E CA -1.119 55.178 56.400 -0.173 0.000 0.781 158 E CB 1.750 31.168 29.700 -0.471 0.000 1.140 158 E HN 0.464 nan 8.360 nan 0.000 0.402 159 Y N 3.154 123.287 120.300 -0.279 0.000 2.584 159 Y HA 0.117 4.885 4.550 0.362 0.000 0.351 159 Y C -1.100 174.532 175.900 -0.447 0.000 1.030 159 Y CA -1.191 56.692 58.100 -0.361 0.000 1.332 159 Y CB -0.361 37.686 38.460 -0.690 0.000 1.148 159 Y HN 0.364 nan 8.280 nan 0.000 0.528 160 F N 5.868 125.713 119.950 -0.174 0.000 2.423 160 F HA 0.505 5.248 4.527 0.361 0.000 0.356 160 F C 0.750 176.220 175.800 -0.550 0.000 1.170 160 F CA -0.236 57.585 58.000 -0.297 0.000 1.163 160 F CB -0.227 38.743 39.000 -0.049 0.000 1.318 160 F HN 0.619 nan 8.300 nan 0.000 0.569 161 A N 4.890 127.248 122.820 -0.769 0.000 2.264 161 A HA 0.773 5.310 4.320 0.361 0.000 0.304 161 A C -2.270 175.123 177.584 -0.319 0.000 1.100 161 A CA -1.815 49.723 52.037 -0.832 0.000 0.839 161 A CB 0.494 18.832 19.000 -1.104 0.000 1.121 161 A HN 0.366 nan 8.150 nan 0.000 0.496 162 P HA 0.257 nan 4.420 nan 0.000 0.285 162 P C -0.291 176.954 177.300 -0.091 0.000 1.282 162 P CA 0.120 63.171 63.100 -0.081 0.000 0.778 162 P CB 0.263 31.947 31.700 -0.027 0.000 1.222 163 A N 0.651 123.437 122.820 -0.056 0.000 2.450 163 A HA 0.154 4.691 4.320 0.361 0.000 0.255 163 A C 0.185 177.738 177.584 -0.052 0.000 1.096 163 A CA -0.039 51.964 52.037 -0.057 0.000 0.778 163 A CB -1.173 17.801 19.000 -0.044 0.000 1.031 163 A HN 0.688 nan 8.150 nan 0.000 0.494 164 N N 1.735 120.399 118.700 -0.059 0.000 2.482 164 N HA -0.131 4.825 4.740 0.361 0.000 0.288 164 N C 0.196 175.683 175.510 -0.039 0.000 1.319 164 N CA 1.045 54.067 53.050 -0.047 0.000 0.671 164 N CB -0.546 37.922 38.487 -0.031 0.000 0.911 164 N HN 0.832 nan 8.380 nan 0.000 0.531 165 T N -0.272 114.252 114.554 -0.051 0.000 3.413 165 T HA 0.026 4.593 4.350 0.361 0.000 0.187 165 T C -0.180 174.513 174.700 -0.012 0.000 0.961 165 T CA 0.058 62.142 62.100 -0.027 0.000 1.085 165 T CB 0.374 69.208 68.868 -0.056 0.000 1.345 165 T HN 0.388 nan 8.240 nan 0.000 0.326 166 D N 1.141 121.524 120.400 -0.028 0.000 2.359 166 D HA 0.526 5.382 4.640 0.361 0.000 0.230 166 D C -0.092 176.179 176.300 -0.049 0.000 1.118 166 D CA 0.255 54.241 54.000 -0.023 0.000 0.844 166 D CB 0.466 41.262 40.800 -0.006 0.000 1.059 166 D HN 0.714 nan 8.370 nan 0.000 0.493 167 A N 4.362 127.156 122.820 -0.044 0.000 2.362 167 A HA -0.284 4.253 4.320 0.361 0.000 0.290 167 A C 0.445 177.999 177.584 -0.049 0.000 1.441 167 A CA 0.707 52.717 52.037 -0.045 0.000 0.743 167 A CB -2.074 16.896 19.000 -0.050 0.000 1.125 167 A HN 0.841 nan 8.150 nan 0.000 0.378 168 N N 0.909 119.583 118.700 -0.043 0.000 1.763 168 N HA -0.120 4.837 4.740 0.361 0.000 0.337 168 N C 0.343 175.816 175.510 -0.062 0.000 1.240 168 N CA 1.014 54.035 53.050 -0.049 0.000 0.785 168 N CB 0.190 38.655 38.487 -0.037 0.000 1.003 168 N HN 0.935 nan 8.380 nan 0.000 0.508 169 N N 2.001 120.654 118.700 -0.080 0.000 3.255 169 N HA 0.516 5.473 4.740 0.361 0.000 0.359 169 N C -0.083 175.374 175.510 -0.088 0.000 1.463 169 N CA -0.765 52.228 53.050 -0.095 0.000 0.695 169 N CB 0.805 39.209 38.487 -0.138 0.000 1.581 169 N HN 0.650 nan 8.380 nan 0.000 0.622 170 I N -3.202 117.311 120.570 -0.096 0.000 2.707 170 I HA 0.450 4.836 4.170 0.361 0.000 0.309 170 I C 0.136 176.210 176.117 -0.073 0.000 1.001 170 I CA -0.923 60.334 61.300 -0.072 0.000 1.129 170 I CB 1.620 39.595 38.000 -0.042 0.000 1.308 170 I HN 0.512 nan 8.210 nan 0.000 0.466 171 E N 2.701 122.875 120.200 -0.044 0.000 2.383 171 E HA 0.300 4.866 4.350 0.361 0.000 0.257 171 E C 0.837 177.496 176.600 0.099 0.000 1.079 171 E CA 0.993 57.383 56.400 -0.016 0.000 0.934 171 E CB -0.013 29.678 29.700 -0.015 0.000 0.978 171 E HN 1.018 nan 8.360 nan 0.000 0.462 172 G N 3.736 112.538 108.800 0.004 0.000 2.231 172 G HA2 -0.261 3.915 3.960 0.361 0.000 0.206 172 G HA3 -0.261 3.915 3.960 0.361 0.000 0.206 172 G C 0.067 174.614 174.900 -0.588 0.000 0.996 172 G CA 0.069 45.191 45.100 0.036 0.000 0.645 172 G HN 0.581 nan 8.290 nan 0.000 0.498 173 Q N 1.224 120.592 119.800 -0.720 0.000 2.296 173 Q HA 0.678 5.234 4.340 0.361 0.000 0.257 173 Q C 0.735 176.477 176.000 -0.429 0.000 0.942 173 Q CA 0.161 55.487 55.803 -0.796 0.000 0.939 173 Q CB 1.092 29.463 28.738 -0.612 0.000 1.198 173 Q HN 0.952 nan 8.270 nan 0.000 0.429 174 A N 4.831 127.429 122.820 -0.370 0.000 2.577 174 A HA 0.257 4.794 4.320 0.361 0.000 0.233 174 A C 0.233 177.628 177.584 -0.314 0.000 1.076 174 A CA 0.234 51.999 52.037 -0.454 0.000 0.767 174 A CB -0.077 18.643 19.000 -0.467 0.000 1.017 174 A HN 0.807 nan 8.150 nan 0.000 0.511 175 I N -1.508 118.878 120.570 -0.306 0.000 2.828 175 I HA 0.537 4.924 4.170 0.361 0.000 0.302 175 I C 0.243 176.284 176.117 -0.126 0.000 1.101 175 I CA -1.078 60.106 61.300 -0.193 0.000 1.031 175 I CB 1.938 39.828 38.000 -0.182 0.000 1.231 175 I HN 0.688 nan 8.210 nan 0.000 0.427 176 R N 3.353 123.800 120.500 -0.089 0.000 2.498 176 R HA 0.063 4.620 4.340 0.361 0.000 0.334 176 R C -1.818 174.434 176.300 -0.081 0.000 1.106 176 R CA 0.140 56.191 56.100 -0.081 0.000 0.995 176 R CB -0.199 30.053 30.300 -0.079 0.000 0.989 176 R HN 0.702 nan 8.270 nan 0.000 0.455 177 Y N 3.869 123.988 120.300 -0.301 0.000 2.587 177 Y HA 0.206 4.972 4.550 0.361 0.000 0.328 177 Y C -0.647 175.027 175.900 -0.376 0.000 0.980 177 Y CA -0.353 57.494 58.100 -0.421 0.000 1.272 177 Y CB 0.992 38.993 38.460 -0.766 0.000 1.094 177 Y HN 0.493 nan 8.280 nan 0.000 0.503 178 Q N 3.508 123.049 119.800 -0.431 0.000 2.309 178 Q HA 0.311 4.868 4.340 0.361 0.000 0.264 178 Q C -0.210 175.557 176.000 -0.389 0.000 1.008 178 Q CA -0.987 54.627 55.803 -0.314 0.000 0.853 178 Q CB 1.529 30.141 28.738 -0.209 0.000 1.314 178 Q HN 0.817 nan 8.270 nan 0.000 0.448 179 N N 0.841 119.322 118.700 -0.365 0.000 2.696 179 N HA -0.291 4.666 4.740 0.361 0.000 0.249 179 N C -0.976 174.288 175.510 -0.411 0.000 1.090 179 N CA 0.935 53.787 53.050 -0.329 0.000 0.716 179 N CB -1.238 37.154 38.487 -0.158 0.000 1.020 179 N HN 0.596 nan 8.380 nan 0.000 0.548 180 R N -1.531 118.569 120.500 -0.665 0.000 2.710 180 R HA 0.592 5.149 4.340 0.361 0.000 0.270 180 R C -1.377 174.629 176.300 -0.490 0.000 1.021 180 R CA -0.915 54.899 56.100 -0.476 0.000 0.889 180 R CB 0.722 30.782 30.300 -0.400 0.000 1.243 180 R HN -0.120 nan 8.270 nan 0.000 0.464 181 F N 1.026 120.871 119.950 -0.175 0.000 2.410 181 F HA 0.387 5.131 4.527 0.362 0.000 0.334 181 F C 0.168 175.852 175.800 -0.193 0.000 1.134 181 F CA -0.409 57.501 58.000 -0.150 0.000 1.227 181 F CB 1.067 39.928 39.000 -0.232 0.000 1.194 181 F HN 0.349 nan 8.300 nan 0.000 0.571 182 L N 3.183 124.441 121.223 0.059 0.000 2.333 182 L HA 0.475 5.031 4.340 0.361 0.000 0.280 182 L C -1.735 175.095 176.870 -0.067 0.000 1.004 182 L CA -0.673 54.118 54.840 -0.083 0.000 0.820 182 L CB 0.742 42.735 42.059 -0.111 0.000 1.247 182 L HN 0.329 nan 8.230 nan 0.000 0.416 183 Y N 6.332 126.722 120.300 0.150 0.000 2.334 183 Y HA 0.619 5.386 4.550 0.361 0.000 0.336 183 Y C -0.132 175.839 175.900 0.118 0.000 0.960 183 Y CA -1.056 57.113 58.100 0.114 0.000 1.164 183 Y CB 1.501 40.011 38.460 0.083 0.000 1.155 183 Y HN 0.379 nan 8.280 nan 0.000 0.478 184 L N 4.887 126.280 121.223 0.283 0.000 2.481 184 L HA 0.140 4.697 4.340 0.361 0.000 0.263 184 L C -0.418 176.595 176.870 0.238 0.000 1.537 184 L CA 0.159 55.147 54.840 0.247 0.000 0.741 184 L CB 0.124 42.288 42.059 0.175 0.000 0.974 184 L HN 0.922 nan 8.230 nan 0.000 0.519 185 H N -0.447 118.693 119.070 0.117 0.000 2.430 185 H HA 0.173 4.946 4.556 0.362 0.000 0.297 185 H C 1.050 176.430 175.328 0.087 0.000 1.016 185 H CA 1.253 57.369 56.048 0.113 0.000 1.294 185 H CB 0.697 30.506 29.762 0.079 0.000 1.465 185 H HN 0.321 nan 8.280 nan 0.000 0.547 186 D N 1.008 121.293 120.400 -0.192 0.000 2.117 186 D HA -0.105 4.752 4.640 0.361 0.000 0.198 186 D C -0.028 176.187 176.300 -0.142 0.000 0.982 186 D CA 0.549 54.410 54.000 -0.232 0.000 0.828 186 D CB -0.427 40.327 40.800 -0.077 0.000 0.967 186 D HN 0.371 nan 8.370 nan 0.000 0.464 187 N N 1.385 120.042 118.700 -0.071 0.000 2.292 187 N HA -0.031 4.926 4.740 0.361 0.000 0.258 187 N C 0.206 175.635 175.510 -0.134 0.000 1.261 187 N CA 0.630 53.592 53.050 -0.146 0.000 0.845 187 N CB 0.730 39.197 38.487 -0.032 0.000 1.064 187 N HN 0.227 nan 8.380 nan 0.000 0.471 188 I N 1.899 122.292 120.570 -0.294 0.000 2.509 188 I HA 0.388 4.775 4.170 0.361 0.000 0.293 188 I C -0.542 175.420 176.117 -0.258 0.000 1.020 188 I CA -0.767 60.506 61.300 -0.044 0.000 1.088 188 I CB 1.063 39.155 38.000 0.154 0.000 1.267 188 I HN 0.336 nan 8.210 nan 0.000 0.430 189 Y N 3.971 124.387 120.300 0.192 0.000 2.790 189 Y HA 0.598 5.365 4.550 0.362 0.000 0.323 189 Y C -0.968 174.904 175.900 -0.048 0.000 1.230 189 Y CA -1.048 57.050 58.100 -0.004 0.000 1.121 189 Y CB 1.632 39.898 38.460 -0.323 0.000 1.328 189 Y HN 0.459 nan 8.280 nan 0.000 0.514 190 Y N 0.382 120.312 120.300 -0.617 0.000 2.436 190 Y HA 0.578 5.345 4.550 0.362 0.000 0.327 190 Y C -2.341 173.113 175.900 -0.744 0.000 1.138 190 Y CA -1.497 56.181 58.100 -0.704 0.000 1.042 190 Y CB 0.985 38.794 38.460 -1.086 0.000 1.302 190 Y HN 0.421 nan 8.280 nan 0.000 0.439 191 F N 4.267 123.617 119.950 -1.000 0.000 2.443 191 F HA 0.702 5.446 4.527 0.361 0.000 0.335 191 F C 0.985 176.357 175.800 -0.714 0.000 1.104 191 F CA -0.178 57.447 58.000 -0.624 0.000 1.013 191 F CB 1.573 40.368 39.000 -0.342 0.000 1.136 191 F HN 0.643 nan 8.300 nan 0.000 0.470 192 G N 1.096 109.815 108.800 -0.134 0.000 2.485 192 G HA2 -0.020 4.156 3.960 0.361 0.000 0.260 192 G HA3 -0.020 4.156 3.960 0.361 0.000 0.260 192 G C 0.744 175.596 174.900 -0.080 0.000 1.459 192 G CA -0.321 44.755 45.100 -0.040 0.000 1.060 192 G HN 0.714 nan 8.290 nan 0.000 0.546 193 N N 0.260 118.930 118.700 -0.050 0.000 2.250 193 N HA -0.103 4.854 4.740 0.361 0.000 0.181 193 N C 1.779 177.257 175.510 -0.053 0.000 1.017 193 N CA 0.821 53.834 53.050 -0.061 0.000 0.866 193 N CB -0.141 38.319 38.487 -0.045 0.000 0.985 193 N HN 0.624 nan 8.380 nan 0.000 0.429 194 N N 0.152 118.828 118.700 -0.039 0.000 2.626 194 N HA -0.023 4.933 4.740 0.361 0.000 0.193 194 N C -0.214 175.283 175.510 -0.022 0.000 1.213 194 N CA 0.409 53.439 53.050 -0.034 0.000 0.914 194 N CB 0.243 38.709 38.487 -0.035 0.000 0.994 194 N HN -0.103 nan 8.380 nan 0.000 0.447 195 S N -1.385 114.306 115.700 -0.015 0.000 2.929 195 S HA -0.117 4.570 4.470 0.361 0.000 0.271 195 S C -0.155 174.543 174.600 0.162 0.000 1.295 195 S CA 1.025 59.233 58.200 0.014 0.000 1.277 195 S CB -0.829 62.351 63.200 -0.034 0.000 1.557 195 S HN 0.505 nan 8.310 nan 0.000 0.666 196 K N 1.349 121.822 120.400 0.122 0.000 2.118 196 K HA 0.782 5.318 4.320 0.361 0.000 0.254 196 K C 0.456 177.032 176.600 -0.041 0.000 0.961 196 K CA 0.032 56.384 56.287 0.109 0.000 0.876 196 K CB 1.166 33.657 32.500 -0.015 0.000 1.077 196 K HN 0.283 nan 8.250 nan 0.000 0.440 197 A N 1.148 123.766 122.820 -0.338 0.000 2.406 197 A HA 0.476 5.012 4.320 0.361 0.000 0.243 197 A C 0.037 177.335 177.584 -0.476 0.000 1.082 197 A CA -0.039 51.477 52.037 -0.868 0.000 0.786 197 A CB 0.130 18.552 19.000 -0.963 0.000 1.029 197 A HN 0.740 nan 8.150 nan 0.000 0.495 198 A N 0.550 123.000 122.820 -0.615 0.000 2.293 198 A HA 0.747 5.284 4.320 0.361 0.000 0.302 198 A C 0.408 177.707 177.584 -0.475 0.000 1.119 198 A CA 0.280 52.018 52.037 -0.498 0.000 0.823 198 A CB 0.357 19.001 19.000 -0.593 0.000 1.097 198 A HN 1.880 nan 8.150 nan 0.000 0.491 199 T N -1.527 112.858 114.554 -0.282 0.000 2.916 199 T HA 0.725 5.292 4.350 0.361 0.000 0.305 199 T C 0.336 174.861 174.700 -0.292 0.000 1.119 199 T CA 0.358 62.315 62.100 -0.239 0.000 1.008 199 T CB 1.038 69.818 68.868 -0.146 0.000 1.129 199 T HN 2.682 nan 8.240 nan 0.000 0.480 200 G N 1.292 109.743 108.800 -0.580 0.000 2.553 200 G HA2 -0.195 3.982 3.960 0.361 0.000 0.242 200 G HA3 -0.195 3.982 3.960 0.361 0.000 0.242 200 G C -0.857 173.590 174.900 -0.754 0.000 1.277 200 G CA -0.238 44.341 45.100 -0.869 0.000 0.910 200 G HN 1.000 nan 8.290 nan 0.000 0.576 201 W N 0.730 121.876 121.300 -0.258 0.000 2.387 201 W HA 0.509 5.385 4.660 0.360 0.000 0.310 201 W C 0.421 176.924 176.519 -0.027 0.000 1.181 201 W CA -0.031 57.281 57.345 -0.055 0.000 1.333 201 W CB 1.391 30.866 29.460 0.025 0.000 1.286 201 W HN 0.675 nan 8.180 nan 0.000 0.455 202 V N 1.376 121.449 119.914 0.265 0.000 2.462 202 V HA 0.333 4.670 4.120 0.361 0.000 0.288 202 V C -0.039 176.122 176.094 0.112 0.000 1.020 202 V CA -1.008 61.358 62.300 0.109 0.000 0.857 202 V CB 0.749 32.551 31.823 -0.034 0.000 1.013 202 V HN 0.374 nan 8.190 nan 0.000 0.431 203 T N 7.014 121.615 114.554 0.078 0.000 2.825 203 T HA 0.395 4.962 4.350 0.361 0.000 0.270 203 T C 0.171 174.849 174.700 -0.037 0.000 0.919 203 T CA 0.636 62.778 62.100 0.071 0.000 1.159 203 T CB -0.674 68.224 68.868 0.049 0.000 0.889 203 T HN 0.588 nan 8.240 nan 0.000 0.565 204 I N 3.244 123.773 120.570 -0.068 0.000 2.312 204 I HA 0.188 4.574 4.170 0.361 0.000 0.290 204 I C 0.032 176.148 176.117 -0.002 0.000 1.008 204 I CA -0.772 60.396 61.300 -0.221 0.000 1.226 204 I CB 0.982 38.620 38.000 -0.603 0.000 1.371 204 I HN 0.439 nan 8.210 nan 0.000 0.468 205 D N 6.080 126.485 120.400 0.008 0.000 2.802 205 D HA -0.195 4.662 4.640 0.361 0.000 0.229 205 D C 1.203 177.559 176.300 0.093 0.000 1.203 205 D CA 1.562 55.602 54.000 0.067 0.000 0.712 205 D CB -0.665 40.202 40.800 0.110 0.000 0.973 205 D HN 1.143 nan 8.370 nan 0.000 0.407 206 G N 0.017 108.860 108.800 0.072 0.000 2.212 206 G HA2 -0.357 3.819 3.960 0.361 0.000 0.266 206 G HA3 -0.357 3.819 3.960 0.361 0.000 0.266 206 G C 0.241 175.205 174.900 0.106 0.000 0.978 206 G CA 0.321 45.466 45.100 0.075 0.000 0.632 206 G HN 0.488 nan 8.290 nan 0.000 0.537 207 N N 0.274 119.080 118.700 0.177 0.000 2.476 207 N HA 0.342 5.299 4.740 0.361 0.000 0.257 207 N C -0.019 175.701 175.510 0.350 0.000 0.970 207 N CA -0.525 52.670 53.050 0.241 0.000 0.938 207 N CB 1.343 40.025 38.487 0.326 0.000 1.144 207 N HN 0.448 nan 8.380 nan 0.000 0.500 208 R N 3.293 123.937 120.500 0.240 0.000 2.402 208 R HA 0.056 4.613 4.340 0.361 0.000 0.331 208 R C -0.685 175.869 176.300 0.423 0.000 1.040 208 R CA 0.237 56.529 56.100 0.321 0.000 0.980 208 R CB -0.030 30.389 30.300 0.199 0.000 0.967 208 R HN 0.362 nan 8.270 nan 0.000 0.440 209 Y N 3.323 123.755 120.300 0.220 0.000 2.496 209 Y HA 0.290 5.058 4.550 0.364 0.000 0.325 209 Y C -0.449 175.380 175.900 -0.117 0.000 1.271 209 Y CA -0.555 57.581 58.100 0.060 0.000 1.368 209 Y CB 0.809 39.310 38.460 0.068 0.000 1.415 209 Y HN 0.484 nan 8.280 nan 0.000 0.527 210 Y N 0.564 120.476 120.300 -0.647 0.000 2.401 210 Y HA 0.509 5.276 4.550 0.362 0.000 0.330 210 Y C -2.198 173.033 175.900 -1.115 0.000 1.071 210 Y CA -1.334 56.099 58.100 -1.111 0.000 1.049 210 Y CB 0.860 38.104 38.460 -2.028 0.000 1.239 210 Y HN 0.412 nan 8.280 nan 0.000 0.437 211 F N 4.562 123.941 119.950 -0.950 0.000 2.449 211 F HA 0.317 5.062 4.527 0.363 0.000 0.342 211 F C 0.041 175.443 175.800 -0.664 0.000 1.127 211 F CA -1.040 56.577 58.000 -0.638 0.000 0.975 211 F CB 1.347 40.065 39.000 -0.472 0.000 1.146 211 F HN 0.388 nan 8.300 nan 0.000 0.444 212 E N 4.770 124.797 120.200 -0.289 0.000 2.924 212 E HA -0.103 4.463 4.350 0.361 0.000 0.236 212 E C -1.718 174.760 176.600 -0.204 0.000 1.028 212 E CA -0.515 55.764 56.400 -0.201 0.000 0.952 212 E CB 0.263 29.854 29.700 -0.182 0.000 0.918 212 E HN 0.357 nan 8.360 nan 0.000 0.536 213 P HA -0.118 nan 4.420 nan 0.000 0.223 213 P C 0.601 177.938 177.300 0.062 0.000 1.144 213 P CA 1.197 64.260 63.100 -0.063 0.000 0.783 213 P CB 0.297 31.973 31.700 -0.041 0.000 0.771 214 N N -1.855 116.865 118.700 0.034 0.000 2.405 214 N HA 0.008 4.964 4.740 0.361 0.000 0.175 214 N C 0.462 176.067 175.510 0.158 0.000 1.051 214 N CA 1.254 54.376 53.050 0.120 0.000 0.899 214 N CB 0.202 38.727 38.487 0.065 0.000 1.000 214 N HN 0.194 nan 8.380 nan 0.000 0.451 215 T N -3.898 110.593 114.554 -0.105 0.000 3.594 215 T HA 0.521 5.088 4.350 0.361 0.000 0.315 215 T C 0.736 175.082 174.700 -0.590 0.000 0.912 215 T CA 0.216 62.157 62.100 -0.266 0.000 0.985 215 T CB 0.599 69.423 68.868 -0.074 0.000 1.201 215 T HN 0.097 nan 8.240 nan 0.000 0.569 216 A N 1.813 124.186 122.820 -0.746 0.000 4.115 216 A HA -0.236 4.301 4.320 0.361 0.000 0.268 216 A C 0.929 178.391 177.584 -0.203 0.000 0.917 216 A CA 1.526 53.226 52.037 -0.561 0.000 1.090 216 A CB -2.216 16.291 19.000 -0.821 0.000 1.067 216 A HN 0.626 nan 8.150 nan 0.000 0.828 217 M N 0.722 120.132 119.600 -0.316 0.000 2.603 217 M HA 0.123 4.820 4.480 0.361 0.000 0.399 217 M C 1.148 177.252 176.300 -0.327 0.000 1.745 217 M CA 0.999 56.045 55.300 -0.424 0.000 1.055 217 M CB -1.480 30.934 32.600 -0.311 0.000 2.144 217 M HN 0.727 nan 8.290 nan 0.000 0.483 218 G N 3.721 112.327 108.800 -0.324 0.000 2.254 218 G HA2 0.307 4.484 3.960 0.361 0.000 0.253 218 G HA3 0.307 4.484 3.960 0.361 0.000 0.253 218 G C 0.438 175.011 174.900 -0.546 0.000 1.246 218 G CA -0.324 44.367 45.100 -0.683 0.000 0.946 218 G HN 0.997 nan 8.290 nan 0.000 0.474 219 A N 3.737 126.161 122.820 -0.660 0.000 2.511 219 A HA 0.316 4.853 4.320 0.361 0.000 0.242 219 A C 0.645 177.976 177.584 -0.421 0.000 1.069 219 A CA -0.124 51.569 52.037 -0.574 0.000 0.763 219 A CB 0.249 18.720 19.000 -0.880 0.000 1.001 219 A HN 0.714 nan 8.150 nan 0.000 0.498 220 N N 0.881 119.393 118.700 -0.314 0.000 2.354 220 N HA 0.584 5.541 4.740 0.361 0.000 0.287 220 N C 0.155 175.481 175.510 -0.306 0.000 1.016 220 N CA 0.941 53.831 53.050 -0.267 0.000 0.871 220 N CB 1.970 40.329 38.487 -0.213 0.000 1.299 220 N HN 1.325 nan 8.380 nan 0.000 0.482 221 G N 1.302 109.804 108.800 -0.497 0.000 2.466 221 G HA2 -0.231 3.946 3.960 0.361 0.000 0.316 221 G HA3 -0.231 3.946 3.960 0.361 0.000 0.316 221 G C -1.324 173.004 174.900 -0.953 0.000 1.270 221 G CA -0.849 43.795 45.100 -0.761 0.000 0.982 221 G HN 0.472 nan 8.290 nan 0.000 0.506 222 Y N 2.284 122.145 120.300 -0.732 0.000 2.442 222 Y HA 0.595 5.360 4.550 0.359 0.000 0.330 222 Y C 0.499 176.314 175.900 -0.141 0.000 1.129 222 Y CA 0.240 58.176 58.100 -0.273 0.000 1.365 222 Y CB 0.668 39.208 38.460 0.134 0.000 1.233 222 Y HN 0.510 nan 8.280 nan 0.000 0.529 223 K N 3.062 123.104 120.400 -0.597 0.000 2.512 223 K HA 0.413 4.950 4.320 0.361 0.000 0.263 223 K C -1.298 175.052 176.600 -0.416 0.000 0.966 223 K CA -0.829 55.241 56.287 -0.362 0.000 0.851 223 K CB 2.075 34.566 32.500 -0.016 0.000 1.395 223 K HN 0.605 nan 8.250 nan 0.000 0.440 224 T N 1.082 115.511 114.554 -0.209 0.000 2.928 224 T HA 0.735 5.302 4.350 0.361 0.000 0.296 224 T C -1.324 173.385 174.700 0.015 0.000 1.000 224 T CA -0.589 61.453 62.100 -0.098 0.000 0.989 224 T CB 0.247 69.050 68.868 -0.108 0.000 1.005 224 T HN 0.414 nan 8.240 nan 0.000 0.442 225 I N 4.149 124.806 120.570 0.145 0.000 2.534 225 I HA 0.364 4.751 4.170 0.361 0.000 0.286 225 I C -0.553 175.695 176.117 0.219 0.000 1.094 225 I CA -0.645 60.765 61.300 0.184 0.000 1.055 225 I CB 1.981 40.133 38.000 0.253 0.000 1.225 225 I HN 0.637 nan 8.210 nan 0.000 0.435 226 D N 5.014 125.502 120.400 0.147 0.000 2.746 226 D HA -0.199 4.658 4.640 0.361 0.000 0.241 226 D C 0.157 176.504 176.300 0.077 0.000 1.140 226 D CA 0.872 54.940 54.000 0.114 0.000 0.707 226 D CB -0.728 40.153 40.800 0.134 0.000 1.034 226 D HN 0.928 nan 8.370 nan 0.000 0.423 227 N N -1.207 117.522 118.700 0.050 0.000 2.753 227 N HA -0.264 4.693 4.740 0.361 0.000 0.251 227 N C -0.594 174.905 175.510 -0.017 0.000 1.097 227 N CA 1.669 54.729 53.050 0.016 0.000 0.786 227 N CB -0.496 37.997 38.487 0.010 0.000 1.137 227 N HN 0.537 nan 8.380 nan 0.000 0.566 228 K N 0.237 120.627 120.400 -0.016 0.000 2.443 228 K HA 0.356 4.893 4.320 0.361 0.000 0.252 228 K C -0.882 175.518 176.600 -0.333 0.000 0.933 228 K CA -0.756 55.431 56.287 -0.167 0.000 0.792 228 K CB 1.411 33.820 32.500 -0.152 0.000 1.185 228 K HN 0.089 nan 8.250 nan 0.000 0.425 229 N N 2.868 121.292 118.700 -0.459 0.000 2.499 229 N HA 0.412 5.369 4.740 0.361 0.000 0.281 229 N C -0.967 174.038 175.510 -0.841 0.000 1.098 229 N CA 0.095 52.877 53.050 -0.446 0.000 0.979 229 N CB 0.739 39.202 38.487 -0.042 0.000 1.121 229 N HN 0.254 nan 8.380 nan 0.000 0.466 230 F N 0.544 120.217 119.950 -0.461 0.000 2.613 230 F HA 0.272 5.015 4.527 0.361 0.000 0.310 230 F C -0.742 174.396 175.800 -1.104 0.000 1.085 230 F CA -0.968 56.553 58.000 -0.799 0.000 0.945 230 F CB 1.452 39.910 39.000 -0.903 0.000 1.298 230 F HN 0.323 nan 8.300 nan 0.000 0.455 231 Y N 2.791 122.321 120.300 -1.284 0.000 2.464 231 Y HA 0.578 5.347 4.550 0.365 0.000 0.326 231 Y C -1.157 174.249 175.900 -0.824 0.000 0.969 231 Y CA -1.074 56.424 58.100 -1.002 0.000 1.270 231 Y CB 0.361 38.107 38.460 -1.189 0.000 1.103 231 Y HN 0.422 nan 8.280 nan 0.000 0.491 232 F N 4.167 123.713 119.950 -0.673 0.000 2.368 232 F HA 0.630 5.377 4.527 0.366 0.000 0.315 232 F C 0.186 175.667 175.800 -0.531 0.000 1.145 232 F CA -0.660 57.025 58.000 -0.525 0.000 1.095 232 F CB 1.017 39.720 39.000 -0.495 0.000 1.286 232 F HN 0.288 nan 8.300 nan 0.000 0.530 233 R N 1.315 121.712 120.500 -0.172 0.000 2.603 233 R HA 0.185 4.742 4.340 0.361 0.000 0.280 233 R C -1.464 174.729 176.300 -0.178 0.000 1.185 233 R CA -0.587 55.399 56.100 -0.190 0.000 1.039 233 R CB 0.510 30.713 30.300 -0.161 0.000 1.247 233 R HN 0.797 nan 8.270 nan 0.000 0.413 234 N N 2.950 121.539 118.700 -0.186 0.000 2.708 234 N HA -0.199 4.757 4.740 0.361 0.000 0.255 234 N C 0.698 176.080 175.510 -0.213 0.000 1.046 234 N CA 1.814 54.765 53.050 -0.165 0.000 0.715 234 N CB -1.082 37.334 38.487 -0.119 0.000 0.895 234 N HN 1.134 nan 8.380 nan 0.000 0.545 235 G N -1.329 107.257 108.800 -0.355 0.000 2.507 235 G HA2 -0.367 3.810 3.960 0.361 0.000 0.240 235 G HA3 -0.367 3.810 3.960 0.361 0.000 0.240 235 G C 0.165 174.791 174.900 -0.458 0.000 1.119 235 G CA 0.674 45.425 45.100 -0.583 0.000 0.664 235 G HN 0.439 nan 8.290 nan 0.000 0.516 236 L N 2.814 123.788 121.223 -0.415 0.000 2.305 236 L HA 0.440 4.997 4.340 0.361 0.000 0.281 236 L C -1.899 174.945 176.870 -0.044 0.000 1.085 236 L CA -2.039 52.599 54.840 -0.337 0.000 0.813 236 L CB 1.336 43.084 42.059 -0.518 0.000 1.157 236 L HN -0.030 nan 8.230 nan 0.000 0.436 237 P HA 0.018 nan 4.420 nan 0.000 0.268 237 P C -1.104 176.021 177.300 -0.292 0.000 1.204 237 P CA -0.126 62.648 63.100 -0.542 0.000 0.768 237 P CB 0.529 31.921 31.700 -0.513 0.000 0.842 238 Q N 2.105 121.710 119.800 -0.324 0.000 2.214 238 Q HA 0.494 5.051 4.340 0.361 0.000 0.251 238 Q C -0.765 175.271 176.000 0.061 0.000 0.936 238 Q CA -0.688 55.023 55.803 -0.154 0.000 0.894 238 Q CB 0.709 29.249 28.738 -0.331 0.000 1.252 238 Q HN 0.360 nan 8.270 nan 0.000 0.448 239 I N 2.954 123.653 120.570 0.216 0.000 2.371 239 I HA 0.613 5.000 4.170 0.361 0.000 0.282 239 I C 0.236 176.612 176.117 0.433 0.000 1.031 239 I CA -0.053 61.425 61.300 0.297 0.000 1.180 239 I CB 1.341 39.440 38.000 0.165 0.000 1.336 239 I HN 0.714 nan 8.210 nan 0.000 0.467 240 G N 3.819 112.951 108.800 0.552 0.000 2.321 240 G HA2 0.354 4.531 3.960 0.361 0.000 0.296 240 G HA3 0.354 4.531 3.960 0.361 0.000 0.296 240 G C -1.673 173.159 174.900 -0.113 0.000 1.287 240 G CA -0.650 44.511 45.100 0.102 0.000 0.846 240 G HN 0.049 nan 8.290 nan 0.000 0.508 241 V N 1.420 120.964 119.914 -0.616 0.000 2.320 241 V HA 0.572 4.909 4.120 0.361 0.000 0.265 241 V C -0.659 175.119 176.094 -0.527 0.000 1.048 241 V CA -0.069 61.935 62.300 -0.493 0.000 0.865 241 V CB -0.706 30.656 31.823 -0.767 0.000 1.043 241 V HN 0.441 nan 8.190 nan 0.000 0.474 242 F N 2.228 122.160 119.950 -0.030 0.000 2.594 242 F HA 0.575 5.324 4.527 0.369 0.000 0.335 242 F C 0.515 175.992 175.800 -0.539 0.000 1.058 242 F CA -1.114 56.704 58.000 -0.304 0.000 0.981 242 F CB 1.392 39.923 39.000 -0.782 0.000 1.289 242 F HN 0.168 nan 8.300 nan 0.000 0.490 243 K N -0.031 119.968 120.400 -0.668 0.000 2.138 243 K HA 0.625 5.162 4.320 0.361 0.000 0.251 243 K C 0.093 176.375 176.600 -0.529 0.000 1.015 243 K CA -0.015 55.734 56.287 -0.896 0.000 0.917 243 K CB 0.797 32.763 32.500 -0.891 0.000 1.021 243 K HN 0.879 nan 8.250 nan 0.000 0.485 244 G N -0.893 107.571 108.800 -0.561 0.000 3.085 244 G HA2 0.080 4.257 3.960 0.361 0.000 0.264 244 G HA3 0.080 4.257 3.960 0.361 0.000 0.264 244 G C -0.162 174.443 174.900 -0.492 0.000 1.206 244 G CA -0.241 44.378 45.100 -0.802 0.000 0.809 244 G HN 0.509 nan 8.290 nan 0.000 0.592 245 S N -0.884 114.598 115.700 -0.363 0.000 2.503 245 S HA 0.097 4.783 4.470 0.361 0.000 0.217 245 S C 0.900 175.453 174.600 -0.078 0.000 0.999 245 S CA 0.677 58.803 58.200 -0.123 0.000 0.914 245 S CB -0.281 62.925 63.200 0.011 0.000 0.782 245 S HN 0.447 nan 8.310 nan 0.000 0.520 246 N N 0.783 119.428 118.700 -0.093 0.000 2.299 246 N HA 0.309 5.266 4.740 0.361 0.000 0.246 246 N C 0.511 175.991 175.510 -0.050 0.000 1.254 246 N CA 0.417 53.438 53.050 -0.047 0.000 0.879 246 N CB 1.503 39.979 38.487 -0.018 0.000 1.214 246 N HN 0.461 nan 8.380 nan 0.000 0.510 247 G N 1.284 110.023 108.800 -0.102 0.000 2.451 247 G HA2 -0.219 3.957 3.960 0.361 0.000 0.208 247 G HA3 -0.219 3.957 3.960 0.361 0.000 0.208 247 G C -1.164 173.649 174.900 -0.145 0.000 1.248 247 G CA -0.898 44.167 45.100 -0.058 0.000 0.989 247 G HN 0.096 nan 8.290 nan 0.000 0.559 248 F N 2.977 122.841 119.950 -0.144 0.000 2.444 248 F HA 0.515 5.257 4.527 0.360 0.000 0.360 248 F C 1.056 176.799 175.800 -0.095 0.000 1.106 248 F CA 0.104 58.004 58.000 -0.168 0.000 1.170 248 F CB 1.086 39.937 39.000 -0.248 0.000 1.113 248 F HN 0.408 nan 8.300 nan 0.000 0.521 249 E N 2.106 122.246 120.200 -0.100 0.000 2.244 249 E HA 0.206 4.773 4.350 0.361 0.000 0.266 249 E C -1.543 174.793 176.600 -0.441 0.000 0.914 249 E CA -1.155 55.108 56.400 -0.228 0.000 0.794 249 E CB 2.025 31.451 29.700 -0.456 0.000 1.210 249 E HN 0.399 nan 8.360 nan 0.000 0.414 250 Y N 1.971 121.906 120.300 -0.608 0.000 2.404 250 Y HA 0.231 5.013 4.550 0.387 0.000 0.344 250 Y C -1.247 174.274 175.900 -0.632 0.000 0.995 250 Y CA -1.449 56.258 58.100 -0.654 0.000 1.201 250 Y CB -0.059 37.815 38.460 -0.977 0.000 1.151 250 Y HN 0.433 nan 8.280 nan 0.000 0.517 251 F N 6.104 126.025 119.950 -0.047 0.000 2.329 251 F HA 0.565 5.311 4.527 0.366 0.000 0.362 251 F C 0.692 176.277 175.800 -0.358 0.000 1.113 251 F CA -0.561 57.332 58.000 -0.178 0.000 1.212 251 F CB 0.099 39.137 39.000 0.063 0.000 1.509 251 F HN 0.639 nan 8.300 nan 0.000 0.546 252 A N 3.922 126.382 122.820 -0.600 0.000 2.257 252 A HA 0.697 5.234 4.320 0.361 0.000 0.289 252 A C -2.366 175.053 177.584 -0.275 0.000 1.095 252 A CA -1.772 49.816 52.037 -0.747 0.000 0.836 252 A CB 0.257 18.572 19.000 -1.141 0.000 1.111 252 A HN 0.301 nan 8.150 nan 0.000 0.497 253 P HA 0.251 nan 4.420 nan 0.000 0.271 253 P C -0.219 177.024 177.300 -0.094 0.000 1.238 253 P CA 0.251 63.302 63.100 -0.081 0.000 0.794 253 P CB 0.316 31.991 31.700 -0.041 0.000 0.959 254 A N 1.772 124.558 122.820 -0.056 0.000 2.466 254 A HA 0.143 4.680 4.320 0.361 0.000 0.238 254 A C 1.021 178.572 177.584 -0.055 0.000 1.074 254 A CA 0.337 52.342 52.037 -0.055 0.000 0.774 254 A CB -0.872 18.104 19.000 -0.040 0.000 1.015 254 A HN 0.749 nan 8.150 nan 0.000 0.498 255 N N -0.368 118.297 118.700 -0.057 0.000 2.967 255 N HA -0.179 4.778 4.740 0.361 0.000 0.212 255 N C 1.218 176.699 175.510 -0.048 0.000 0.884 255 N CA 1.784 54.807 53.050 -0.045 0.000 1.030 255 N CB -1.567 36.903 38.487 -0.029 0.000 1.018 255 N HN 0.709 nan 8.380 nan 0.000 0.596 256 T N 0.308 114.818 114.554 -0.074 0.000 2.684 256 T HA -0.142 4.424 4.350 0.361 0.000 0.267 256 T C 0.422 175.092 174.700 -0.049 0.000 1.036 256 T CA 1.900 63.958 62.100 -0.069 0.000 1.148 256 T CB -0.062 68.720 68.868 -0.144 0.000 0.863 256 T HN 0.389 nan 8.240 nan 0.000 0.436 257 D N -1.589 118.764 120.400 -0.079 0.000 2.936 257 D HA 0.486 5.343 4.640 0.361 0.000 0.238 257 D C -0.219 176.041 176.300 -0.067 0.000 1.248 257 D CA 0.115 54.082 54.000 -0.055 0.000 0.903 257 D CB 1.109 41.879 40.800 -0.050 0.000 1.544 257 D HN 0.249 nan 8.370 nan 0.000 0.543 258 A N 4.095 126.886 122.820 -0.048 0.000 2.799 258 A HA -0.308 4.228 4.320 0.361 0.000 0.287 258 A C 0.821 178.374 177.584 -0.052 0.000 1.484 258 A CA 1.416 53.424 52.037 -0.048 0.000 0.813 258 A CB -2.437 16.530 19.000 -0.054 0.000 1.009 258 A HN 1.206 nan 8.150 nan 0.000 0.545 259 N N -0.897 117.773 118.700 -0.049 0.000 2.699 259 N HA -0.222 4.735 4.740 0.361 0.000 0.256 259 N C 0.054 175.530 175.510 -0.057 0.000 0.993 259 N CA 1.465 54.486 53.050 -0.048 0.000 0.759 259 N CB -1.446 37.019 38.487 -0.038 0.000 0.906 259 N HN 1.218 nan 8.380 nan 0.000 0.541 260 N N 0.184 118.840 118.700 -0.074 0.000 2.294 260 N HA 0.166 5.123 4.740 0.361 0.000 0.248 260 N C 0.979 176.455 175.510 -0.057 0.000 1.300 260 N CA 0.088 53.091 53.050 -0.078 0.000 0.925 260 N CB 0.593 39.008 38.487 -0.120 0.000 1.188 260 N HN 0.485 nan 8.380 nan 0.000 0.512 261 I N -4.184 116.372 120.570 -0.023 0.000 2.918 261 I HA 0.401 4.788 4.170 0.361 0.000 0.316 261 I C 0.320 176.451 176.117 0.022 0.000 1.001 261 I CA -0.965 60.331 61.300 -0.007 0.000 1.142 261 I CB 0.775 38.763 38.000 -0.020 0.000 1.356 261 I HN 0.394 nan 8.210 nan 0.000 0.524 262 E N 1.497 121.698 120.200 0.001 0.000 2.467 262 E HA 0.043 4.610 4.350 0.361 0.000 0.264 262 E C 0.961 177.606 176.600 0.075 0.000 1.020 262 E CA 1.255 57.658 56.400 0.006 0.000 0.945 262 E CB 0.404 30.100 29.700 -0.008 0.000 0.942 262 E HN 1.044 nan 8.360 nan 0.000 0.449 263 G N 2.814 111.644 108.800 0.049 0.000 2.269 263 G HA2 -0.363 3.814 3.960 0.361 0.000 0.277 263 G HA3 -0.363 3.814 3.960 0.361 0.000 0.277 263 G C 0.237 175.243 174.900 0.178 0.000 1.008 263 G CA 1.089 46.247 45.100 0.097 0.000 0.774 263 G HN 0.543 nan 8.290 nan 0.000 0.511 264 Q N 0.221 120.056 119.800 0.057 0.000 2.331 264 Q HA 0.671 5.228 4.340 0.361 0.000 0.257 264 Q C 0.790 176.696 176.000 -0.157 0.000 0.957 264 Q CA -0.163 55.486 55.803 -0.257 0.000 0.923 264 Q CB 0.717 29.320 28.738 -0.226 0.000 1.212 264 Q HN 1.004 nan 8.270 nan 0.000 0.443 265 A N 4.565 127.400 122.820 0.026 0.000 2.613 265 A HA 0.266 4.803 4.320 0.361 0.000 0.230 265 A C -0.036 177.387 177.584 -0.267 0.000 1.051 265 A CA 0.456 52.406 52.037 -0.145 0.000 0.754 265 A CB -0.268 18.690 19.000 -0.070 0.000 0.979 265 A HN 0.817 nan 8.150 nan 0.000 0.510 266 I N -1.448 118.915 120.570 -0.345 0.000 2.802 266 I HA 0.620 5.007 4.170 0.361 0.000 0.298 266 I C -0.088 175.903 176.117 -0.210 0.000 1.176 266 I CA -1.183 59.955 61.300 -0.271 0.000 1.025 266 I CB 1.964 39.781 38.000 -0.305 0.000 1.243 266 I HN 0.733 nan 8.210 nan 0.000 0.424 267 R N 2.931 123.352 120.500 -0.132 0.000 2.538 267 R HA 0.162 4.719 4.340 0.361 0.000 0.282 267 R C -1.796 174.486 176.300 -0.029 0.000 1.009 267 R CA 0.607 56.653 56.100 -0.089 0.000 1.063 267 R CB 0.222 30.479 30.300 -0.072 0.000 0.945 267 R HN 0.766 nan 8.270 nan 0.000 0.414 268 Y N 3.413 123.556 120.300 -0.261 0.000 2.266 268 Y HA 0.121 4.836 4.550 0.274 0.000 0.321 268 Y C -1.575 174.159 175.900 -0.276 0.000 1.194 268 Y CA -0.504 57.405 58.100 -0.319 0.000 1.430 268 Y CB 0.754 38.901 38.460 -0.522 0.000 1.240 268 Y HN 0.659 nan 8.280 nan 0.000 0.420 269 Q N 3.417 123.030 119.800 -0.312 0.000 2.257 269 Q HA 0.430 4.987 4.340 0.361 0.000 0.262 269 Q C -0.332 175.466 176.000 -0.337 0.000 0.997 269 Q CA -1.236 54.428 55.803 -0.233 0.000 0.873 269 Q CB 1.224 29.868 28.738 -0.157 0.000 1.312 269 Q HN 0.583 nan 8.270 nan 0.000 0.450 270 N N 2.250 120.769 118.700 -0.302 0.000 2.691 270 N HA -0.246 4.711 4.740 0.361 0.000 0.277 270 N C -0.966 174.272 175.510 -0.453 0.000 1.029 270 N CA 1.418 54.264 53.050 -0.339 0.000 0.798 270 N CB -1.124 37.288 38.487 -0.126 0.000 0.922 270 N HN 0.753 nan 8.380 nan 0.000 0.562 271 R N -2.274 117.749 120.500 -0.796 0.000 2.765 271 R HA 0.476 5.033 4.340 0.361 0.000 0.277 271 R C -1.287 174.705 176.300 -0.513 0.000 1.028 271 R CA -0.903 54.871 56.100 -0.543 0.000 0.860 271 R CB 0.313 30.351 30.300 -0.437 0.000 1.270 271 R HN -0.163 nan 8.270 nan 0.000 0.484 272 F N 0.741 120.618 119.950 -0.120 0.000 2.368 272 F HA 0.623 5.321 4.527 0.285 0.000 0.308 272 F C 0.297 176.117 175.800 0.033 0.000 1.198 272 F CA -0.333 57.636 58.000 -0.052 0.000 1.130 272 F CB 0.950 39.912 39.000 -0.064 0.000 1.300 272 F HN 0.275 nan 8.300 nan 0.000 0.537 273 L N 1.685 123.045 121.223 0.229 0.000 2.676 273 L HA 0.204 4.761 4.340 0.361 0.000 0.262 273 L C -1.533 175.305 176.870 -0.054 0.000 0.932 273 L CA -0.521 54.373 54.840 0.089 0.000 0.932 273 L CB 1.328 43.374 42.059 -0.022 0.000 1.355 273 L HN 0.603 nan 8.230 nan 0.000 0.421 274 H N 6.054 125.187 119.070 0.105 0.000 2.846 274 H HA 0.231 4.883 4.556 0.160 0.000 0.278 274 H C -0.483 174.879 175.328 0.057 0.000 1.117 274 H CA -0.409 55.675 56.048 0.060 0.000 1.406 274 H CB 1.835 31.605 29.762 0.014 0.000 1.445 274 H HN 0.291 nan 8.280 nan 0.000 0.469 275 L N 5.672 126.989 121.223 0.156 0.000 2.445 275 L HA 0.191 4.748 4.340 0.361 0.000 0.252 275 L C 0.069 177.011 176.870 0.119 0.000 1.105 275 L CA -0.087 54.825 54.840 0.121 0.000 0.943 275 L CB -0.062 42.039 42.059 0.070 0.000 1.277 275 L HN 0.774 nan 8.230 nan 0.000 0.465 276 L N 4.581 125.863 121.223 0.098 0.000 3.814 276 L HA -0.180 4.377 4.340 0.361 0.000 0.408 276 L C 0.983 177.889 176.870 0.061 0.000 1.213 276 L CA 0.484 55.370 54.840 0.077 0.000 0.876 276 L CB -1.596 40.512 42.059 0.082 0.000 2.047 276 L HN 0.936 nan 8.230 nan 0.000 0.737 277 G N -0.491 108.344 108.800 0.058 0.000 2.147 277 G HA2 -0.281 3.896 3.960 0.361 0.000 0.244 277 G HA3 -0.281 3.896 3.960 0.361 0.000 0.244 277 G C 0.107 175.013 174.900 0.010 0.000 1.005 277 G CA 0.912 46.035 45.100 0.037 0.000 0.713 277 G HN 0.465 nan 8.290 nan 0.000 0.515 278 K N -1.009 119.392 120.400 0.000 0.000 2.395 278 K HA 0.879 5.416 4.320 0.361 0.000 0.245 278 K C -0.127 176.379 176.600 -0.156 0.000 1.017 278 K CA -0.952 55.258 56.287 -0.128 0.000 0.852 278 K CB 1.948 34.339 32.500 -0.181 0.000 1.311 278 K HN 0.226 nan 8.250 nan 0.000 0.452 279 I N 0.253 120.583 120.570 -0.400 0.000 2.802 279 I HA 0.480 4.866 4.170 0.361 0.000 0.298 279 I C -1.431 174.381 176.117 -0.507 0.000 1.176 279 I CA -0.991 60.133 61.300 -0.294 0.000 1.025 279 I CB 1.526 39.449 38.000 -0.128 0.000 1.243 279 I HN 0.462 nan 8.210 nan 0.000 0.424 280 Y N 2.470 122.677 120.300 -0.156 0.000 2.615 280 Y HA 0.556 5.302 4.550 0.326 0.000 0.341 280 Y C -1.277 174.319 175.900 -0.508 0.000 1.089 280 Y CA -1.029 56.780 58.100 -0.485 0.000 1.049 280 Y CB 1.643 39.781 38.460 -0.536 0.000 1.296 280 Y HN 0.423 nan 8.280 nan 0.000 0.470 281 Y N 1.319 120.995 120.300 -1.039 0.000 2.341 281 Y HA 0.652 5.413 4.550 0.350 0.000 0.338 281 Y C -1.739 173.698 175.900 -0.772 0.000 0.965 281 Y CA -1.739 55.809 58.100 -0.918 0.000 1.108 281 Y CB 0.825 38.656 38.460 -1.047 0.000 1.180 281 Y HN 0.501 nan 8.280 nan 0.000 0.458 282 F N 3.481 122.824 119.950 -1.013 0.000 2.443 282 F HA 0.658 5.382 4.527 0.328 0.000 0.335 282 F C 0.810 176.152 175.800 -0.763 0.000 1.104 282 F CA -0.410 57.194 58.000 -0.660 0.000 1.013 282 F CB 1.781 40.585 39.000 -0.327 0.000 1.136 282 F HN 0.627 nan 8.300 nan 0.000 0.470 283 G N 1.532 110.205 108.800 -0.212 0.000 2.531 283 G HA2 0.106 4.283 3.960 0.361 0.000 0.313 283 G HA3 0.106 4.283 3.960 0.361 0.000 0.313 283 G C 0.595 175.447 174.900 -0.080 0.000 1.238 283 G CA -0.515 44.511 45.100 -0.122 0.000 0.994 283 G HN 0.583 nan 8.290 nan 0.000 0.493 284 N N 0.846 119.512 118.700 -0.056 0.000 2.036 284 N HA -0.227 4.730 4.740 0.361 0.000 0.199 284 N C 2.177 177.662 175.510 -0.041 0.000 1.036 284 N CA 2.139 55.157 53.050 -0.053 0.000 0.870 284 N CB -0.246 38.221 38.487 -0.034 0.000 1.055 284 N HN 0.616 nan 8.380 nan 0.000 0.436 285 N N -0.184 118.502 118.700 -0.022 0.000 2.334 285 N HA -0.133 4.824 4.740 0.361 0.000 0.187 285 N C -0.176 175.333 175.510 -0.002 0.000 1.016 285 N CA 1.490 54.533 53.050 -0.012 0.000 0.879 285 N CB -0.540 37.944 38.487 -0.004 0.000 0.965 285 N HN 0.134 nan 8.380 nan 0.000 0.438 286 S N -2.071 113.639 115.700 0.018 0.000 3.461 286 S HA -0.094 4.592 4.470 0.361 0.000 0.282 286 S C -0.655 174.100 174.600 0.259 0.000 1.262 286 S CA 0.174 58.409 58.200 0.058 0.000 0.853 286 S CB -1.382 61.793 63.200 -0.041 0.000 1.048 286 S HN 0.532 nan 8.310 nan 0.000 0.644 287 K N 1.012 121.566 120.400 0.257 0.000 2.203 287 K HA 0.797 5.334 4.320 0.361 0.000 0.251 287 K C 0.333 176.814 176.600 -0.199 0.000 0.944 287 K CA -0.244 56.171 56.287 0.213 0.000 0.829 287 K CB 1.596 34.126 32.500 0.050 0.000 1.125 287 K HN 0.301 nan 8.250 nan 0.000 0.430 288 A N 1.791 124.125 122.820 -0.810 0.000 2.407 288 A HA 0.344 4.881 4.320 0.361 0.000 0.248 288 A C 0.487 177.655 177.584 -0.693 0.000 1.082 288 A CA -0.539 50.724 52.037 -1.291 0.000 0.785 288 A CB 0.089 18.280 19.000 -1.347 0.000 1.020 288 A HN 0.523 nan 8.150 nan 0.000 0.489 289 V N 0.164 119.670 119.914 -0.679 0.000 3.170 289 V HA 0.891 5.228 4.120 0.361 0.000 0.309 289 V C 0.196 176.011 176.094 -0.464 0.000 1.071 289 V CA 0.096 62.131 62.300 -0.442 0.000 1.063 289 V CB 1.153 32.801 31.823 -0.291 0.000 1.123 289 V HN 1.297 nan 8.190 nan 0.000 0.464 290 T N -1.353 113.016 114.554 -0.309 0.000 2.993 290 T HA 0.783 5.350 4.350 0.361 0.000 0.312 290 T C 0.058 174.581 174.700 -0.295 0.000 1.115 290 T CA 0.066 61.956 62.100 -0.350 0.000 1.027 290 T CB 0.751 69.390 68.868 -0.381 0.000 1.116 290 T HN 2.689 nan 8.240 nan 0.000 0.464 291 G N 1.133 109.602 108.800 -0.551 0.000 2.756 291 G HA2 -0.068 4.109 3.960 0.361 0.000 0.678 291 G HA3 -0.068 4.109 3.960 0.361 0.000 0.678 291 G C -0.554 174.132 174.900 -0.356 0.000 1.349 291 G CA -0.648 44.117 45.100 -0.557 0.000 0.847 291 G HN 1.022 nan 8.290 nan 0.000 0.548 292 W N 0.478 121.838 121.300 0.099 0.000 2.477 292 W HA 0.422 5.300 4.660 0.363 0.000 0.339 292 W C 1.000 177.531 176.519 0.021 0.000 1.195 292 W CA 0.728 58.141 57.345 0.113 0.000 1.324 292 W CB 0.298 29.817 29.460 0.097 0.000 1.170 292 W HN 0.605 nan 8.180 nan 0.000 0.570 293 Q N 1.301 121.274 119.800 0.288 0.000 2.468 293 Q HA 0.173 4.730 4.340 0.361 0.000 0.263 293 Q C -1.226 174.887 176.000 0.188 0.000 0.979 293 Q CA -0.605 55.303 55.803 0.176 0.000 0.932 293 Q CB 2.135 30.974 28.738 0.169 0.000 1.462 293 Q HN 0.318 nan 8.270 nan 0.000 0.403 294 T N 3.142 117.764 114.554 0.112 0.000 2.874 294 T HA 0.608 5.175 4.350 0.361 0.000 0.321 294 T C 0.146 174.889 174.700 0.072 0.000 1.075 294 T CA -0.235 61.924 62.100 0.100 0.000 0.966 294 T CB 0.015 68.909 68.868 0.043 0.000 1.001 294 T HN 0.299 nan 8.240 nan 0.000 0.476 295 I N 3.563 124.248 120.570 0.191 0.000 2.355 295 I HA 0.383 4.769 4.170 0.361 0.000 0.288 295 I C 0.829 177.074 176.117 0.214 0.000 0.999 295 I CA -0.561 60.788 61.300 0.082 0.000 1.163 295 I CB 1.084 38.992 38.000 -0.154 0.000 1.316 295 I HN 0.504 nan 8.210 nan 0.000 0.454 296 N N 4.883 123.650 118.700 0.112 0.000 2.829 296 N HA -0.175 4.782 4.740 0.361 0.000 0.250 296 N C 0.798 176.363 175.510 0.091 0.000 1.090 296 N CA 1.316 54.440 53.050 0.123 0.000 0.781 296 N CB -0.713 37.889 38.487 0.191 0.000 1.124 296 N HN 1.189 nan 8.380 nan 0.000 0.559 297 G N -0.587 108.251 108.800 0.065 0.000 2.147 297 G HA2 -0.306 3.871 3.960 0.361 0.000 0.244 297 G HA3 -0.306 3.871 3.960 0.361 0.000 0.244 297 G C -0.239 174.666 174.900 0.007 0.000 1.005 297 G CA 0.783 45.900 45.100 0.028 0.000 0.713 297 G HN 0.567 nan 8.290 nan 0.000 0.515 298 K N 0.093 120.502 120.400 0.015 0.000 2.413 298 K HA 0.564 5.100 4.320 0.361 0.000 0.257 298 K C 0.010 176.461 176.600 -0.248 0.000 0.946 298 K CA -0.918 55.297 56.287 -0.121 0.000 0.823 298 K CB 2.875 35.307 32.500 -0.113 0.000 1.109 298 K HN 0.014 nan 8.250 nan 0.000 0.427 299 V N 4.503 124.268 119.914 -0.248 0.000 2.470 299 V HA 0.113 4.450 4.120 0.361 0.000 0.276 299 V C -0.707 175.227 176.094 -0.267 0.000 1.040 299 V CA 0.042 62.267 62.300 -0.124 0.000 1.008 299 V CB -0.400 31.411 31.823 -0.021 0.000 0.990 299 V HN 0.543 nan 8.190 nan 0.000 0.477 300 Y N 4.102 124.440 120.300 0.063 0.000 2.468 300 Y HA 0.542 5.324 4.550 0.386 0.000 0.342 300 Y C -0.510 175.218 175.900 -0.286 0.000 1.021 300 Y CA -0.818 57.168 58.100 -0.190 0.000 1.079 300 Y CB 1.844 39.989 38.460 -0.524 0.000 1.226 300 Y HN 0.593 nan 8.280 nan 0.000 0.460 301 Y N 3.235 123.192 120.300 -0.571 0.000 2.332 301 Y HA 0.553 5.321 4.550 0.363 0.000 0.326 301 Y C -1.950 173.338 175.900 -1.021 0.000 0.978 301 Y CA -1.567 55.959 58.100 -0.956 0.000 1.205 301 Y CB 0.475 38.051 38.460 -1.473 0.000 1.131 301 Y HN 0.465 nan 8.280 nan 0.000 0.462 302 F N 6.072 125.444 119.950 -0.963 0.000 2.404 302 F HA 0.398 5.138 4.527 0.355 0.000 0.354 302 F C 0.053 175.238 175.800 -1.025 0.000 1.122 302 F CA -1.113 56.388 58.000 -0.832 0.000 1.080 302 F CB 0.961 39.594 39.000 -0.611 0.000 1.131 302 F HN 0.311 nan 8.300 nan 0.000 0.471 303 M N 4.702 123.945 119.600 -0.594 0.000 2.250 303 M HA 0.017 4.714 4.480 0.361 0.000 0.337 303 M C -1.375 174.681 176.300 -0.406 0.000 1.161 303 M CA -1.209 53.819 55.300 -0.452 0.000 1.088 303 M CB 0.143 32.583 32.600 -0.268 0.000 1.639 303 M HN 0.294 nan 8.290 nan 0.000 0.447 304 P HA -0.163 nan 4.420 nan 0.000 0.214 304 P C 0.576 177.798 177.300 -0.129 0.000 1.163 304 P CA 1.501 64.484 63.100 -0.195 0.000 0.889 304 P CB 0.180 31.845 31.700 -0.059 0.000 0.790 305 D N -2.259 118.124 120.400 -0.029 0.000 2.349 305 D HA 0.017 4.874 4.640 0.361 0.000 0.215 305 D C 1.267 177.669 176.300 0.169 0.000 1.016 305 D CA 1.120 55.194 54.000 0.123 0.000 0.870 305 D CB 0.066 40.922 40.800 0.093 0.000 0.917 305 D HN 0.311 nan 8.370 nan 0.000 0.524 306 T N -2.281 112.251 114.554 -0.037 0.000 3.019 306 T HA 0.431 4.997 4.350 0.361 0.000 0.247 306 T C 1.535 176.125 174.700 -0.183 0.000 0.992 306 T CA 0.586 62.676 62.100 -0.018 0.000 1.036 306 T CB 0.969 69.789 68.868 -0.081 0.000 1.063 306 T HN 0.077 nan 8.240 nan 0.000 0.476 307 A N 1.255 123.782 122.820 -0.489 0.000 3.829 307 A HA -0.203 4.334 4.320 0.361 0.000 0.264 307 A C 0.609 177.932 177.584 -0.436 0.000 0.998 307 A CA 1.184 52.891 52.037 -0.550 0.000 1.270 307 A CB -2.571 16.068 19.000 -0.601 0.000 1.063 307 A HN 0.571 nan 8.150 nan 0.000 0.879 308 M N 0.807 120.141 119.600 -0.443 0.000 2.303 308 M HA 0.385 5.082 4.480 0.361 0.000 0.350 308 M C 0.962 177.022 176.300 -0.401 0.000 1.518 308 M CA 0.603 55.527 55.300 -0.626 0.000 1.070 308 M CB 0.462 32.803 32.600 -0.432 0.000 1.910 308 M HN 0.905 nan 8.290 nan 0.000 0.458 309 A N 3.427 126.102 122.820 -0.242 0.000 2.555 309 A HA 0.397 4.933 4.320 0.361 0.000 0.233 309 A C 0.410 177.627 177.584 -0.611 0.000 1.060 309 A CA -0.102 51.773 52.037 -0.270 0.000 0.759 309 A CB 0.070 19.005 19.000 -0.109 0.000 0.995 309 A HN 0.918 nan 8.150 nan 0.000 0.506 310 A N 1.283 123.497 122.820 -1.010 0.000 2.354 310 A HA 0.635 5.172 4.320 0.361 0.000 0.281 310 A C 0.501 177.400 177.584 -1.140 0.000 1.174 310 A CA 0.463 51.505 52.037 -1.659 0.000 0.828 310 A CB -0.319 17.178 19.000 -2.504 0.000 1.099 310 A HN 2.365 nan 8.150 nan 0.000 0.516 311 A N 1.385 123.936 122.820 -0.448 0.000 2.529 311 A HA 0.824 5.361 4.320 0.361 0.000 0.296 311 A C 0.927 178.659 177.584 0.246 0.000 1.205 311 A CA -0.034 52.015 52.037 0.020 0.000 0.671 311 A CB 0.011 19.000 19.000 -0.019 0.000 1.301 311 A HN 2.529 nan 8.150 nan 0.000 0.450 312 G N -1.998 106.845 108.800 0.072 0.000 2.212 312 G HA2 0.348 4.524 3.960 0.361 0.000 0.266 312 G HA3 0.348 4.524 3.960 0.361 0.000 0.266 312 G C 1.604 176.423 174.900 -0.136 0.000 0.978 312 G CA 1.372 46.472 45.100 -0.001 0.000 0.632 312 G HN 2.929 nan 8.290 nan 0.000 0.537 313 G N -1.510 107.135 108.800 -0.258 0.000 2.356 313 G HA2 0.439 4.616 3.960 0.361 0.000 0.266 313 G HA3 0.439 4.616 3.960 0.361 0.000 0.266 313 G C -0.640 174.053 174.900 -0.346 0.000 1.312 313 G CA -0.434 44.347 45.100 -0.531 0.000 0.922 313 G HN 0.967 nan 8.290 nan 0.000 0.480 314 L N 0.529 121.689 121.223 -0.106 0.000 2.513 314 L HA 0.432 4.989 4.340 0.361 0.000 0.272 314 L C -0.593 176.122 176.870 -0.259 0.000 1.187 314 L CA 0.419 55.286 54.840 0.044 0.000 0.895 314 L CB -0.086 42.035 42.059 0.105 0.000 1.147 314 L HN 0.341 nan 8.230 nan 0.000 0.483 315 F N 1.415 121.516 119.950 0.251 0.000 2.556 315 F HA 0.329 5.074 4.527 0.363 0.000 0.314 315 F C 0.233 176.158 175.800 0.208 0.000 1.106 315 F CA -0.824 57.291 58.000 0.191 0.000 0.911 315 F CB 1.660 40.761 39.000 0.168 0.000 1.190 315 F HN 0.382 nan 8.300 nan 0.000 0.448 316 E N 4.256 124.623 120.200 0.278 0.000 2.180 316 E HA 0.424 4.991 4.350 0.361 0.000 0.283 316 E C -0.865 175.864 176.600 0.215 0.000 1.061 316 E CA -0.095 56.422 56.400 0.196 0.000 0.861 316 E CB 1.349 31.114 29.700 0.109 0.000 1.056 316 E HN 0.430 nan 8.360 nan 0.000 0.407 317 I N 3.158 123.896 120.570 0.281 0.000 2.447 317 I HA 0.076 4.463 4.170 0.361 0.000 0.287 317 I C -0.455 175.813 176.117 0.252 0.000 1.023 317 I CA -0.546 60.861 61.300 0.179 0.000 1.083 317 I CB 1.606 39.568 38.000 -0.063 0.000 1.245 317 I HN 0.427 nan 8.210 nan 0.000 0.434 318 D N 5.823 126.309 120.400 0.144 0.000 2.704 318 D HA -0.209 4.647 4.640 0.361 0.000 0.232 318 D C 1.150 177.527 176.300 0.129 0.000 1.183 318 D CA 1.592 55.679 54.000 0.147 0.000 0.647 318 D CB -0.627 40.285 40.800 0.187 0.000 1.013 318 D HN 1.167 nan 8.370 nan 0.000 0.415 319 G N -2.277 106.581 108.800 0.095 0.000 2.205 319 G HA2 -0.310 3.867 3.960 0.361 0.000 0.261 319 G HA3 -0.310 3.867 3.960 0.361 0.000 0.261 319 G C 0.338 175.250 174.900 0.020 0.000 0.980 319 G CA 0.400 45.533 45.100 0.055 0.000 0.632 319 G HN 0.651 nan 8.290 nan 0.000 0.533 320 V N 1.879 121.801 119.914 0.014 0.000 2.735 320 V HA 0.729 5.066 4.120 0.361 0.000 0.310 320 V C 0.370 176.300 176.094 -0.275 0.000 1.061 320 V CA -0.537 61.678 62.300 -0.142 0.000 0.913 320 V CB 2.060 33.769 31.823 -0.189 0.000 1.005 320 V HN 0.734 nan 8.190 nan 0.000 0.428 321 I N 2.521 122.894 120.570 -0.329 0.000 2.437 321 I HA 0.731 5.118 4.170 0.361 0.000 0.298 321 I C -1.517 174.364 176.117 -0.393 0.000 0.984 321 I CA -0.271 60.907 61.300 -0.204 0.000 1.214 321 I CB 1.525 39.509 38.000 -0.026 0.000 1.365 321 I HN 0.593 nan 8.210 nan 0.000 0.469 322 Y N 5.440 125.852 120.300 0.186 0.000 2.485 322 Y HA 0.486 5.254 4.550 0.364 0.000 0.345 322 Y C -0.785 175.211 175.900 0.160 0.000 0.998 322 Y CA -0.962 57.200 58.100 0.104 0.000 1.059 322 Y CB 1.583 40.048 38.460 0.010 0.000 1.234 322 Y HN 0.544 nan 8.280 nan 0.000 0.461 323 F N 3.338 123.308 119.950 0.035 0.000 2.410 323 F HA 0.653 5.400 4.527 0.366 0.000 0.349 323 F C -1.465 174.285 175.800 -0.085 0.000 1.117 323 F CA -1.002 57.039 58.000 0.068 0.000 1.104 323 F CB 0.295 39.305 39.000 0.018 0.000 1.122 323 F HN 0.297 nan 8.300 nan 0.000 0.483 324 F N 3.151 122.855 119.950 -0.408 0.000 2.523 324 F HA 0.673 5.417 4.527 0.361 0.000 0.329 324 F C 0.854 176.336 175.800 -0.530 0.000 1.061 324 F CA -0.682 57.153 58.000 -0.276 0.000 0.967 324 F CB 1.229 40.184 39.000 -0.074 0.000 1.218 324 F HN 0.568 nan 8.300 nan 0.000 0.480 325 G N -0.090 108.713 108.800 0.005 0.000 2.547 325 G HA2 0.419 4.596 3.960 0.361 0.000 0.291 325 G HA3 0.419 4.596 3.960 0.361 0.000 0.291 325 G C 0.802 175.725 174.900 0.038 0.000 1.211 325 G CA -0.450 44.663 45.100 0.023 0.000 0.950 325 G HN 0.662 nan 8.290 nan 0.000 0.504 326 V N -0.815 119.126 119.914 0.045 0.000 2.568 326 V HA -0.135 4.202 4.120 0.361 0.000 0.253 326 V C 1.852 177.979 176.094 0.055 0.000 1.072 326 V CA 2.215 64.540 62.300 0.042 0.000 1.084 326 V CB -0.765 31.079 31.823 0.035 0.000 0.676 326 V HN 0.687 nan 8.190 nan 0.000 0.469 327 D N 0.209 120.656 120.400 0.077 0.000 2.339 327 D HA 0.245 5.102 4.640 0.361 0.000 0.217 327 D C 1.696 178.115 176.300 0.198 0.000 1.050 327 D CA 0.702 54.770 54.000 0.113 0.000 0.856 327 D CB 0.197 41.058 40.800 0.102 0.000 0.922 327 D HN 0.733 nan 8.370 nan 0.000 0.518 328 G N -0.044 108.853 108.800 0.161 0.000 2.176 328 G HA2 -0.284 3.893 3.960 0.361 0.000 0.253 328 G HA3 -0.284 3.893 3.960 0.361 0.000 0.253 328 G C 0.265 175.332 174.900 0.277 0.000 0.979 328 G CA 0.211 45.424 45.100 0.188 0.000 0.641 328 G HN 0.399 nan 8.290 nan 0.000 0.530 329 V N 1.202 121.170 119.914 0.090 0.000 2.521 329 V HA 0.291 4.628 4.120 0.361 0.000 0.286 329 V C 1.136 177.194 176.094 -0.061 0.000 1.034 329 V CA 0.125 62.285 62.300 -0.233 0.000 1.045 329 V CB 1.325 32.994 31.823 -0.257 0.000 0.974 329 V HN 0.461 nan 8.190 nan 0.000 0.480 330 K N 3.942 124.256 120.400 -0.145 0.000 2.419 330 K HA 0.301 4.838 4.320 0.361 0.000 0.282 330 K C 0.306 176.824 176.600 -0.136 0.000 1.056 330 K CA -0.025 56.074 56.287 -0.314 0.000 1.035 330 K CB 0.212 32.541 32.500 -0.286 0.000 0.921 330 K HN 0.919 nan 8.250 nan 0.000 0.472 331 A N 6.802 129.601 122.820 -0.036 0.000 2.343 331 A HA 0.305 4.841 4.320 0.361 0.000 0.305 331 A C -2.081 175.516 177.584 0.022 0.000 1.308 331 A CA -1.428 50.638 52.037 0.049 0.000 0.949 331 A CB -0.122 18.990 19.000 0.187 0.000 1.148 331 A HN 0.661 nan 8.150 nan 0.000 0.545 332 P HA 0.000 nan 4.420 nan 0.000 0.216 332 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 332 P CB 0.000 31.675 31.700 -0.042 0.000 0.726