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 1z3w_1_A DATA FIRST_RESID 2 DATA SEQUENCE QAGTNTAENH PQLQSQQcTT SGGcKPLSTK VVLDSNWRWV HSTSGYTNcY DATA SEQUENCE TGNEWDTSLc PDGKTcAANc ALDGADYSGT YGITSTGTAL TLKFVTGSNV DATA SEQUENCE GSRVYLMADD THYQLLKLLN QEFTFDVDMS NLPcGLNGAL YLSAMDADGG DATA SEQUENCE MSKYPGNKAG AKYGTGYcDS QcPKDIKFIN GEANVGNWTE TGSNTGTGSY DATA SEQUENCE GTccSEMDIW EANNDAAAFT PHPcTTTGQT RcSGDDcARN TGLcDGDGcD DATA SEQUENCE FNSFRMGDKT FLGKGMTVDT SKPFTVVTQF LTNDNTSTGT LSEIRRIYIQ DATA SEQUENCE NGKVIQNSVA NIPGVDPVNS ITDNFcAQQK TAFGDTNWFA QKGGLKQMGE DATA SEQUENCE ALGNGMVLAL SIWDDHAANM LWLDSDYPTD KDPSAPGVAR GTcATTSGVP DATA SEQUENCE SDVESQVPNS QVVFSNIKFG DIGSTFSGTS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.730 176.000 -0.451 0.000 1.003 2 Q CA 0.000 55.611 55.803 -0.320 0.000 1.022 2 Q CB 0.000 28.585 28.738 -0.256 0.000 1.108 3 A N 0.379 122.957 122.820 -0.403 0.000 2.274 3 A HA 0.774 5.096 4.320 0.002 0.000 0.309 3 A C 0.385 177.715 177.584 -0.424 0.000 1.226 3 A CA 0.354 52.044 52.037 -0.579 0.000 0.853 3 A CB 0.599 19.414 19.000 -0.309 0.000 1.146 3 A HN 0.579 nan 8.150 nan 0.000 0.518 4 G N 0.298 108.797 108.800 -0.501 0.000 2.504 4 G HA2 0.454 4.416 3.960 0.002 0.000 0.288 4 G HA3 0.454 4.416 3.960 0.002 0.000 0.288 4 G C 0.653 175.519 174.900 -0.057 0.000 1.182 4 G CA 0.373 45.310 45.100 -0.272 0.000 0.894 4 G HN 1.166 nan 8.290 nan 0.000 0.521 5 T N -2.491 112.058 114.554 -0.008 0.000 3.087 5 T HA 0.095 4.447 4.350 0.002 0.000 0.283 5 T C 1.238 175.968 174.700 0.050 0.000 0.956 5 T CA -0.276 61.848 62.100 0.039 0.000 0.894 5 T CB 0.139 69.018 68.868 0.017 0.000 1.160 5 T HN 0.277 nan 8.240 nan 0.000 0.532 6 N N 2.035 120.743 118.700 0.013 0.000 2.309 6 N HA 0.030 4.772 4.740 0.002 0.000 0.182 6 N C 0.054 175.676 175.510 0.187 0.000 1.018 6 N CA 0.918 53.989 53.050 0.034 0.000 0.876 6 N CB 0.019 38.394 38.487 -0.187 0.000 0.972 6 N HN 0.441 nan 8.380 nan 0.000 0.434 7 T N 0.347 115.029 114.554 0.214 0.000 2.890 7 T HA 0.550 4.901 4.350 0.002 0.000 0.295 7 T C -0.459 174.352 174.700 0.185 0.000 0.993 7 T CA -0.800 61.436 62.100 0.227 0.000 0.979 7 T CB 2.143 71.197 68.868 0.310 0.000 0.967 7 T HN 0.165 nan 8.240 nan 0.000 0.441 8 A N 2.680 125.582 122.820 0.136 0.000 2.531 8 A HA 0.382 4.704 4.320 0.002 0.000 0.236 8 A C 0.379 178.014 177.584 0.085 0.000 1.062 8 A CA -0.046 52.046 52.037 0.093 0.000 0.760 8 A CB 0.003 19.040 19.000 0.061 0.000 0.995 8 A HN 0.764 nan 8.150 nan 0.000 0.501 9 E N 2.291 122.496 120.200 0.009 0.000 2.055 9 E HA 0.274 4.625 4.350 0.002 0.000 0.274 9 E C -1.125 175.330 176.600 -0.240 0.000 0.949 9 E CA -0.311 56.038 56.400 -0.085 0.000 0.775 9 E CB 0.281 29.829 29.700 -0.252 0.000 1.097 9 E HN 0.539 nan 8.360 nan 0.000 0.404 10 N N 3.671 122.290 118.700 -0.134 0.000 2.476 10 N HA 0.185 4.926 4.740 0.002 0.000 0.257 10 N C -1.218 174.137 175.510 -0.258 0.000 0.970 10 N CA -0.529 52.401 53.050 -0.201 0.000 0.938 10 N CB 0.841 39.284 38.487 -0.072 0.000 1.144 10 N HN 0.543 nan 8.380 nan 0.000 0.500 11 H N 1.434 120.417 119.070 -0.144 0.000 2.819 11 H HA 0.208 4.766 4.556 0.003 0.000 0.303 11 H C -1.839 173.310 175.328 -0.297 0.000 1.058 11 H CA -1.384 54.502 56.048 -0.269 0.000 1.471 11 H CB 0.446 30.133 29.762 -0.126 0.000 1.480 11 H HN 0.268 nan 8.280 nan 0.000 0.517 12 P HA -0.059 nan 4.420 nan 0.000 0.266 12 P C -0.409 176.837 177.300 -0.090 0.000 1.195 12 P CA 0.123 63.090 63.100 -0.222 0.000 0.768 12 P CB 0.598 32.128 31.700 -0.284 0.000 0.838 13 Q N 1.445 121.217 119.800 -0.046 0.000 2.314 13 Q HA 0.387 4.728 4.340 0.002 0.000 0.258 13 Q C -0.736 175.262 176.000 -0.003 0.000 0.954 13 Q CA -0.230 55.566 55.803 -0.012 0.000 0.890 13 Q CB 0.686 29.422 28.738 -0.003 0.000 1.210 13 Q HN 0.274 nan 8.270 nan 0.000 0.410 14 L N 3.166 124.396 121.223 0.013 0.000 2.529 14 L HA 0.200 4.541 4.340 0.002 0.000 0.260 14 L C -0.786 176.107 176.870 0.038 0.000 0.997 14 L CA -0.039 54.817 54.840 0.028 0.000 0.885 14 L CB 1.740 43.821 42.059 0.036 0.000 1.185 14 L HN 0.581 nan 8.230 nan 0.000 0.442 15 Q N 2.152 121.968 119.800 0.026 0.000 2.364 15 Q HA 0.502 4.844 4.340 0.002 0.000 0.267 15 Q C -0.410 175.601 176.000 0.018 0.000 0.999 15 Q CA 0.277 56.091 55.803 0.018 0.000 0.886 15 Q CB 0.761 29.499 28.738 0.001 0.000 1.243 15 Q HN 0.799 nan 8.270 nan 0.000 0.415 16 S N 2.629 118.334 115.700 0.009 0.000 2.709 16 S HA 0.569 5.040 4.470 0.002 0.000 0.302 16 S C -1.038 173.457 174.600 -0.174 0.000 1.127 16 S CA -1.004 57.169 58.200 -0.045 0.000 0.905 16 S CB 1.797 65.057 63.200 0.099 0.000 1.151 16 S HN 0.699 nan 8.310 nan 0.000 0.510 17 Q N 0.254 119.834 119.800 -0.367 0.000 2.356 17 Q HA 0.459 4.801 4.340 0.002 0.000 0.270 17 Q C -1.407 174.176 176.000 -0.696 0.000 1.058 17 Q CA -0.466 55.106 55.803 -0.386 0.000 0.802 17 Q CB 2.487 31.071 28.738 -0.257 0.000 1.303 17 Q HN 0.730 nan 8.270 nan 0.000 0.444 18 Q N 1.583 121.102 119.800 -0.469 0.000 2.307 18 Q HA 0.481 4.822 4.340 0.002 0.000 0.262 18 Q C -1.510 174.373 176.000 -0.195 0.000 0.961 18 Q CA -0.352 55.210 55.803 -0.401 0.000 0.882 18 Q CB 1.013 29.669 28.738 -0.136 0.000 1.264 18 Q HN 0.709 nan 8.270 nan 0.000 0.446 19 c N 2.856 121.373 118.600 -0.138 0.000 2.507 19 c HA 0.822 5.394 4.570 0.002 0.000 0.319 19 c C -0.047 174.030 174.090 -0.021 0.000 1.208 19 c CA -0.591 55.692 56.329 -0.077 0.000 1.619 19 c CB 1.204 43.666 42.510 -0.079 0.000 2.230 19 c HN 0.929 nan 8.230 nan 0.000 0.492 20 T N -1.331 113.211 114.554 -0.021 0.000 2.916 20 T HA 0.385 4.736 4.350 0.002 0.000 0.292 20 T C 0.706 175.395 174.700 -0.019 0.000 1.064 20 T CA -0.334 61.762 62.100 -0.006 0.000 1.011 20 T CB 1.335 70.202 68.868 -0.001 0.000 1.152 20 T HN 0.508 nan 8.240 nan 0.000 0.510 21 T N 1.507 116.052 114.554 -0.015 0.000 2.746 21 T HA -0.117 4.235 4.350 0.002 0.000 0.267 21 T C 2.212 176.895 174.700 -0.030 0.000 1.039 21 T CA 2.126 64.209 62.100 -0.028 0.000 1.142 21 T CB -0.574 68.281 68.868 -0.021 0.000 0.866 21 T HN 0.866 nan 8.240 nan 0.000 0.444 22 S N 0.435 116.123 115.700 -0.020 0.000 2.439 22 S HA 0.167 4.639 4.470 0.002 0.000 0.224 22 S C 2.169 176.756 174.600 -0.022 0.000 1.029 22 S CA 0.705 58.893 58.200 -0.020 0.000 0.946 22 S CB -0.258 62.934 63.200 -0.013 0.000 0.797 22 S HN 0.485 nan 8.310 nan 0.000 0.504 23 G N 0.285 109.072 108.800 -0.022 0.000 2.939 23 G HA2 0.527 4.489 3.960 0.002 0.000 0.216 23 G HA3 0.527 4.489 3.960 0.002 0.000 0.216 23 G C 0.863 175.745 174.900 -0.030 0.000 1.125 23 G CA 0.150 45.237 45.100 -0.023 0.000 0.766 23 G HN 1.081 nan 8.290 nan 0.000 0.541 24 G N -0.914 107.864 108.800 -0.036 0.000 2.598 24 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 24 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 24 G C -0.051 174.817 174.900 -0.052 0.000 1.302 24 G CA -0.126 44.947 45.100 -0.045 0.000 0.903 24 G HN 0.761 nan 8.290 nan 0.000 0.575 25 c N 1.147 119.710 118.600 -0.061 0.000 2.358 25 c HA 0.855 5.426 4.570 0.002 0.000 0.342 25 c C 0.154 174.199 174.090 -0.076 0.000 1.234 25 c CA -0.749 55.530 56.329 -0.082 0.000 1.969 25 c CB 1.291 43.745 42.510 -0.094 0.000 2.346 25 c HN 0.700 nan 8.230 nan 0.000 0.525 26 K N 2.800 123.146 120.400 -0.091 0.000 2.422 26 K HA 0.550 4.871 4.320 0.002 0.000 0.251 26 K C -2.851 173.695 176.600 -0.090 0.000 0.933 26 K CA -1.857 54.386 56.287 -0.072 0.000 0.798 26 K CB 1.872 34.341 32.500 -0.051 0.000 1.238 26 K HN 0.358 nan 8.250 nan 0.000 0.428 27 P HA 0.306 nan 4.420 nan 0.000 0.275 27 P C -0.603 176.672 177.300 -0.042 0.000 1.227 27 P CA -0.369 62.693 63.100 -0.063 0.000 0.781 27 P CB 0.792 32.468 31.700 -0.040 0.000 0.906 28 L N 1.985 123.187 121.223 -0.034 0.000 2.346 28 L HA 0.295 4.637 4.340 0.002 0.000 0.276 28 L C 0.962 177.845 176.870 0.022 0.000 1.006 28 L CA -0.712 54.134 54.840 0.010 0.000 0.817 28 L CB 1.827 43.919 42.059 0.054 0.000 1.272 28 L HN 0.336 nan 8.230 nan 0.000 0.421 29 S N -0.378 115.337 115.700 0.025 0.000 3.864 29 S HA 0.089 4.560 4.470 0.002 0.000 0.202 29 S C 0.522 175.146 174.600 0.040 0.000 1.402 29 S CA -0.776 57.440 58.200 0.026 0.000 1.072 29 S CB -1.204 62.009 63.200 0.021 0.000 1.383 29 S HN 0.701 nan 8.310 nan 0.000 0.458 30 T N -0.114 114.472 114.554 0.054 0.000 2.788 30 T HA 0.539 4.890 4.350 0.002 0.000 0.287 30 T C -0.153 174.574 174.700 0.044 0.000 1.007 30 T CA -0.681 61.458 62.100 0.065 0.000 1.005 30 T CB 0.785 69.716 68.868 0.106 0.000 1.012 30 T HN 0.543 nan 8.240 nan 0.000 0.530 31 K N -0.512 119.908 120.400 0.033 0.000 2.399 31 K HA 0.742 5.064 4.320 0.002 0.000 0.260 31 K C -1.046 175.548 176.600 -0.010 0.000 1.049 31 K CA -1.153 55.140 56.287 0.009 0.000 0.890 31 K CB 2.114 34.624 32.500 0.017 0.000 1.430 31 K HN 0.622 nan 8.250 nan 0.000 0.459 32 V N -2.342 117.549 119.914 -0.038 0.000 3.001 32 V HA 0.821 4.942 4.120 0.002 0.000 0.314 32 V C -1.078 174.994 176.094 -0.037 0.000 1.099 32 V CA -0.825 61.455 62.300 -0.035 0.000 0.989 32 V CB 1.764 33.572 31.823 -0.024 0.000 1.040 32 V HN 0.480 nan 8.190 nan 0.000 0.434 33 V N 4.033 123.964 119.914 0.029 0.000 2.686 33 V HA 0.614 4.736 4.120 0.002 0.000 0.306 33 V C -0.614 175.562 176.094 0.136 0.000 1.065 33 V CA -0.764 61.634 62.300 0.164 0.000 0.894 33 V CB 1.744 33.587 31.823 0.032 0.000 1.004 33 V HN 1.139 nan 8.190 nan 0.000 0.424 34 L N 5.131 126.474 121.223 0.199 0.000 2.453 34 L HA 0.369 4.710 4.340 0.002 0.000 0.272 34 L C 0.344 177.176 176.870 -0.065 0.000 1.182 34 L CA 0.546 55.297 54.840 -0.149 0.000 0.858 34 L CB 0.727 42.514 42.059 -0.454 0.000 1.120 34 L HN 0.915 nan 8.230 nan 0.000 0.474 35 D N 1.616 121.905 120.400 -0.184 0.000 2.443 35 D HA 0.013 4.655 4.640 0.002 0.000 0.239 35 D C 1.217 177.687 176.300 0.284 0.000 1.136 35 D CA 0.808 54.886 54.000 0.130 0.000 0.879 35 D CB 1.078 41.922 40.800 0.073 0.000 1.195 35 D HN 0.719 nan 8.370 nan 0.000 0.443 36 S N 2.679 118.574 115.700 0.325 0.000 2.419 36 S HA -0.247 4.225 4.470 0.002 0.000 0.235 36 S C 1.617 176.368 174.600 0.252 0.000 1.019 36 S CA 0.958 59.322 58.200 0.273 0.000 0.982 36 S CB -0.334 63.019 63.200 0.255 0.000 0.789 36 S HN 0.577 nan 8.310 nan 0.000 0.490 37 N N 0.361 119.215 118.700 0.257 0.000 2.364 37 N HA 0.029 4.771 4.740 0.002 0.000 0.183 37 N C 1.040 176.527 175.510 -0.039 0.000 1.022 37 N CA 1.077 54.155 53.050 0.048 0.000 0.883 37 N CB -0.270 38.142 38.487 -0.124 0.000 0.965 37 N HN 0.609 nan 8.380 nan 0.000 0.438 38 W N 0.997 122.291 121.300 -0.011 0.000 3.003 38 W HA 0.161 4.822 4.660 0.003 0.000 0.257 38 W C 0.227 176.807 176.519 0.101 0.000 1.308 38 W CA -0.273 57.076 57.345 0.008 0.000 1.529 38 W CB 0.164 29.504 29.460 -0.200 0.000 1.115 38 W HN -0.035 nan 8.180 nan 0.000 0.659 39 R N -0.034 120.630 120.500 0.272 0.000 2.560 39 R HA 0.035 4.377 4.340 0.002 0.000 0.270 39 R C -0.209 176.304 176.300 0.354 0.000 1.074 39 R CA -0.800 55.482 56.100 0.303 0.000 1.140 39 R CB 0.529 30.969 30.300 0.234 0.000 1.073 39 R HN -0.241 nan 8.270 nan 0.000 0.527 40 W N 2.827 124.244 121.300 0.195 0.000 2.264 40 W HA 0.126 4.787 4.660 0.002 0.000 0.331 40 W C -1.091 175.506 176.519 0.130 0.000 1.364 40 W CA -0.249 57.202 57.345 0.176 0.000 1.253 40 W CB 0.379 29.965 29.460 0.210 0.000 1.215 40 W HN 0.145 nan 8.180 nan 0.000 0.561 41 V N 8.136 128.154 119.914 0.173 0.000 2.407 41 V HA 0.357 4.478 4.120 0.002 0.000 0.291 41 V C -0.461 175.534 176.094 -0.165 0.000 1.018 41 V CA -0.695 61.547 62.300 -0.097 0.000 0.842 41 V CB 0.878 32.766 31.823 0.108 0.000 0.996 41 V HN 0.625 nan 8.190 nan 0.000 0.426 42 H N 1.201 120.028 119.070 -0.404 0.000 2.977 42 H HA 0.720 5.278 4.556 0.002 0.000 0.350 42 H C -0.151 175.040 175.328 -0.229 0.000 1.238 42 H CA -0.737 55.111 56.048 -0.334 0.000 1.124 42 H CB 1.294 30.641 29.762 -0.692 0.000 1.866 42 H HN 0.496 nan 8.280 nan 0.000 0.550 43 S N -0.149 115.596 115.700 0.075 0.000 2.552 43 S HA -0.017 4.454 4.470 0.002 0.000 0.289 43 S C 1.343 175.955 174.600 0.020 0.000 1.304 43 S CA 0.213 58.435 58.200 0.036 0.000 1.063 43 S CB -0.021 63.223 63.200 0.073 0.000 0.848 43 S HN 0.902 nan 8.310 nan 0.000 0.499 44 T N 1.478 115.993 114.554 -0.066 0.000 2.881 44 T HA -0.117 4.235 4.350 0.002 0.000 0.270 44 T C 1.455 176.138 174.700 -0.028 0.000 1.068 44 T CA 1.328 63.377 62.100 -0.085 0.000 1.131 44 T CB -0.617 68.195 68.868 -0.094 0.000 0.871 44 T HN 0.735 nan 8.240 nan 0.000 0.479 45 S N -0.162 115.539 115.700 0.001 0.000 2.614 45 S HA 0.654 5.126 4.470 0.002 0.000 0.230 45 S C 0.883 175.508 174.600 0.041 0.000 0.952 45 S CA -0.184 58.026 58.200 0.016 0.000 0.949 45 S CB 0.193 63.405 63.200 0.021 0.000 0.786 45 S HN 0.940 nan 8.310 nan 0.000 0.478 46 G N 0.471 109.286 108.800 0.026 0.000 2.539 46 G HA2 0.349 4.310 3.960 0.002 0.000 0.138 46 G HA3 0.349 4.310 3.960 0.002 0.000 0.138 46 G C -0.922 173.900 174.900 -0.131 0.000 1.148 46 G CA -0.488 44.651 45.100 0.066 0.000 1.057 46 G HN 0.154 nan 8.290 nan 0.000 0.511 47 Y N 0.893 121.196 120.300 0.006 0.000 2.527 47 Y HA 0.380 4.932 4.550 0.002 0.000 0.247 47 Y C 1.312 177.334 175.900 0.202 0.000 1.138 47 Y CA -0.031 58.099 58.100 0.050 0.000 1.228 47 Y CB 1.003 39.544 38.460 0.135 0.000 1.252 47 Y HN 0.257 nan 8.280 nan 0.000 0.531 48 T N 2.412 117.123 114.554 0.262 0.000 2.853 48 T HA 0.015 4.366 4.350 0.002 0.000 0.298 48 T C 0.159 175.016 174.700 0.262 0.000 0.978 48 T CA -0.202 62.037 62.100 0.231 0.000 1.152 48 T CB -0.090 68.871 68.868 0.153 0.000 0.914 48 T HN 0.095 nan 8.240 nan 0.000 0.539 49 N N 1.623 120.502 118.700 0.298 0.000 2.458 49 N HA 0.049 4.790 4.740 0.002 0.000 0.258 49 N C 0.787 176.415 175.510 0.197 0.000 1.219 49 N CA -0.467 52.772 53.050 0.314 0.000 0.902 49 N CB 0.443 39.096 38.487 0.276 0.000 1.076 49 N HN 0.634 nan 8.380 nan 0.000 0.455 50 c N 1.032 119.747 118.600 0.192 0.000 2.590 50 c HA 0.142 4.714 4.570 0.002 0.000 0.272 50 c C 0.355 174.565 174.090 0.200 0.000 1.338 50 c CA -0.055 56.403 56.329 0.215 0.000 1.746 50 c CB -1.287 41.387 42.510 0.273 0.000 2.020 50 c HN 0.693 nan 8.230 nan 0.000 0.531 51 Y N 0.282 120.527 120.300 -0.093 0.000 2.396 51 Y HA 0.493 5.045 4.550 0.003 0.000 0.332 51 Y C -0.764 175.033 175.900 -0.172 0.000 1.034 51 Y CA -0.241 57.632 58.100 -0.378 0.000 1.057 51 Y CB 1.306 39.269 38.460 -0.829 0.000 1.220 51 Y HN -0.065 nan 8.280 nan 0.000 0.440 52 T N 4.986 119.208 114.554 -0.553 0.000 2.921 52 T HA 0.563 4.914 4.350 0.002 0.000 0.297 52 T C 0.468 174.875 174.700 -0.489 0.000 1.013 52 T CA 0.006 61.909 62.100 -0.328 0.000 0.990 52 T CB 1.360 70.138 68.868 -0.151 0.000 1.023 52 T HN 1.232 nan 8.240 nan 0.000 0.447 53 G N 4.294 112.915 108.800 -0.297 0.000 2.815 53 G HA2 -0.370 3.591 3.960 0.002 0.000 0.326 53 G HA3 -0.370 3.591 3.960 0.002 0.000 0.326 53 G C 0.450 175.163 174.900 -0.311 0.000 1.191 53 G CA 0.924 45.892 45.100 -0.219 0.000 0.965 53 G HN 1.091 nan 8.290 nan 0.000 0.564 54 N N 1.058 119.568 118.700 -0.317 0.000 2.305 54 N HA 0.340 5.082 4.740 0.002 0.000 0.248 54 N C -0.253 175.214 175.510 -0.071 0.000 1.290 54 N CA 0.347 53.324 53.050 -0.121 0.000 0.873 54 N CB 0.879 39.403 38.487 0.061 0.000 1.261 54 N HN 0.619 nan 8.380 nan 0.000 0.504 55 E N -0.093 119.783 120.200 -0.540 0.000 2.340 55 E HA 0.258 4.610 4.350 0.002 0.000 0.273 55 E C -1.042 175.198 176.600 -0.600 0.000 0.891 55 E CA -0.477 55.728 56.400 -0.324 0.000 0.757 55 E CB 1.436 31.096 29.700 -0.066 0.000 1.231 55 E HN 0.118 nan 8.360 nan 0.000 0.439 56 W N 0.946 122.039 121.300 -0.345 0.000 2.283 56 W HA 0.174 4.836 4.660 0.002 0.000 0.341 56 W C 0.805 177.246 176.519 -0.131 0.000 1.206 56 W CA -0.194 57.018 57.345 -0.221 0.000 1.294 56 W CB 0.503 29.793 29.460 -0.283 0.000 1.154 56 W HN 0.251 nan 8.180 nan 0.000 0.613 57 D N 1.419 121.933 120.400 0.190 0.000 2.339 57 D HA -0.046 4.595 4.640 0.002 0.000 0.256 57 D C 1.384 177.747 176.300 0.104 0.000 1.214 57 D CA 0.353 54.421 54.000 0.113 0.000 0.877 57 D CB 1.261 42.124 40.800 0.106 0.000 1.111 57 D HN 0.564 nan 8.370 nan 0.000 0.478 58 T N 0.356 114.950 114.554 0.068 0.000 3.035 58 T HA -0.126 4.225 4.350 0.002 0.000 0.268 58 T C 1.743 176.457 174.700 0.025 0.000 1.109 58 T CA 1.129 63.252 62.100 0.040 0.000 1.119 58 T CB 0.192 69.080 68.868 0.033 0.000 0.900 58 T HN 0.203 nan 8.240 nan 0.000 0.503 59 S N 0.337 116.058 115.700 0.034 0.000 2.362 59 S HA 0.196 4.668 4.470 0.002 0.000 0.221 59 S C 1.870 176.486 174.600 0.026 0.000 1.032 59 S CA 0.565 58.781 58.200 0.027 0.000 0.973 59 S CB -0.416 62.803 63.200 0.031 0.000 0.849 59 S HN 0.575 nan 8.310 nan 0.000 0.465 60 L N 0.250 121.499 121.223 0.044 0.000 2.240 60 L HA 0.142 4.483 4.340 0.002 0.000 0.211 60 L C 0.505 177.389 176.870 0.024 0.000 1.106 60 L CA 0.392 55.259 54.840 0.045 0.000 0.793 60 L CB 0.032 42.137 42.059 0.077 0.000 0.927 60 L HN 0.374 nan 8.230 nan 0.000 0.446 61 c N 0.207 118.815 118.600 0.014 0.000 3.290 61 c HA 0.254 4.825 4.570 0.002 0.000 0.206 61 c C -0.940 173.090 174.090 -0.100 0.000 1.639 61 c CA -0.844 55.447 56.329 -0.064 0.000 1.408 61 c CB 0.022 42.486 42.510 -0.076 0.000 2.197 61 c HN 0.225 nan 8.230 nan 0.000 0.508 62 P HA -0.048 nan 4.420 nan 0.000 0.229 62 P C -0.096 177.152 177.300 -0.087 0.000 1.160 62 P CA 1.496 64.560 63.100 -0.060 0.000 0.777 62 P CB 0.328 32.007 31.700 -0.034 0.000 0.814 63 D N -4.385 115.945 120.400 -0.117 0.000 2.665 63 D HA 0.354 4.996 4.640 0.002 0.000 0.287 63 D C 1.183 177.380 176.300 -0.171 0.000 1.266 63 D CA -0.773 53.151 54.000 -0.127 0.000 0.830 63 D CB -0.101 40.654 40.800 -0.074 0.000 1.356 63 D HN -0.216 nan 8.370 nan 0.000 0.437 64 G N -0.249 108.456 108.800 -0.159 0.000 2.418 64 G HA2 -0.248 3.714 3.960 0.002 0.000 0.217 64 G HA3 -0.248 3.714 3.960 0.002 0.000 0.217 64 G C 1.130 175.958 174.900 -0.120 0.000 1.158 64 G CA 0.756 45.746 45.100 -0.184 0.000 0.771 64 G HN 0.433 nan 8.290 nan 0.000 0.545 65 K N -0.332 120.025 120.400 -0.072 0.000 2.044 65 K HA 0.017 4.339 4.320 0.002 0.000 0.204 65 K C 2.825 179.402 176.600 -0.038 0.000 1.049 65 K CA 1.370 57.631 56.287 -0.042 0.000 0.945 65 K CB -0.259 32.223 32.500 -0.030 0.000 0.724 65 K HN 0.157 nan 8.250 nan 0.000 0.440 66 T N 0.754 115.279 114.554 -0.048 0.000 2.720 66 T HA -0.229 4.123 4.350 0.002 0.000 0.268 66 T C 2.014 176.692 174.700 -0.036 0.000 1.037 66 T CA 1.268 63.345 62.100 -0.039 0.000 1.144 66 T CB -0.523 68.321 68.868 -0.041 0.000 0.864 66 T HN 0.359 nan 8.240 nan 0.000 0.444 67 c N 1.599 120.158 118.600 -0.069 0.000 2.413 67 c HA 0.015 4.586 4.570 0.002 0.000 0.276 67 c C 3.150 177.271 174.090 0.050 0.000 1.236 67 c CA 0.863 57.160 56.329 -0.055 0.000 1.735 67 c CB -1.432 40.934 42.510 -0.241 0.000 2.031 67 c HN 0.618 nan 8.230 nan 0.000 0.474 68 A N -0.265 122.597 122.820 0.070 0.000 2.019 68 A HA 0.162 4.483 4.320 0.002 0.000 0.219 68 A C 2.327 179.915 177.584 0.006 0.000 1.164 68 A CA 1.996 54.108 52.037 0.126 0.000 0.644 68 A CB -0.798 18.267 19.000 0.108 0.000 0.805 68 A HN 0.804 nan 8.150 nan 0.000 0.449 69 A N -0.249 122.566 122.820 -0.009 0.000 1.970 69 A HA -0.051 4.270 4.320 0.002 0.000 0.216 69 A C 1.761 179.322 177.584 -0.038 0.000 1.170 69 A CA 1.398 53.416 52.037 -0.031 0.000 0.645 69 A CB -0.309 18.676 19.000 -0.024 0.000 0.816 69 A HN 0.479 nan 8.150 nan 0.000 0.447 70 N N -1.115 117.573 118.700 -0.021 0.000 2.424 70 N HA 0.072 4.813 4.740 0.002 0.000 0.178 70 N C -0.433 175.054 175.510 -0.039 0.000 1.060 70 N CA 0.429 53.467 53.050 -0.019 0.000 0.901 70 N CB -0.077 38.412 38.487 0.004 0.000 0.979 70 N HN 0.385 nan 8.380 nan 0.000 0.451 71 c N 0.629 119.201 118.600 -0.046 0.000 2.455 71 c HA 0.858 5.429 4.570 0.002 0.000 0.320 71 c C 0.091 174.032 174.090 -0.249 0.000 1.226 71 c CA -1.341 54.939 56.329 -0.082 0.000 1.569 71 c CB 0.970 43.554 42.510 0.124 0.000 2.200 71 c HN 0.298 nan 8.230 nan 0.000 0.491 72 A N 3.194 125.737 122.820 -0.461 0.000 2.342 72 A HA 0.837 5.159 4.320 0.002 0.000 0.323 72 A C -0.841 176.316 177.584 -0.712 0.000 1.125 72 A CA -0.433 51.232 52.037 -0.620 0.000 0.785 72 A CB 0.571 19.162 19.000 -0.683 0.000 1.221 72 A HN 0.878 nan 8.150 nan 0.000 0.463 73 L N 1.996 122.847 121.223 -0.620 0.000 2.371 73 L HA 0.362 4.704 4.340 0.002 0.000 0.272 73 L C 0.125 176.729 176.870 -0.444 0.000 1.124 73 L CA -0.302 54.265 54.840 -0.454 0.000 0.816 73 L CB 0.742 42.580 42.059 -0.368 0.000 1.129 73 L HN 0.690 nan 8.230 nan 0.000 0.448 74 D N 0.502 120.839 120.400 -0.104 0.000 2.553 74 D HA 0.399 5.040 4.640 0.002 0.000 0.249 74 D C -0.190 176.340 176.300 0.382 0.000 1.062 74 D CA -0.314 53.759 54.000 0.122 0.000 1.085 74 D CB 2.186 43.075 40.800 0.149 0.000 1.350 74 D HN 0.544 nan 8.370 nan 0.000 0.575 75 G N -0.748 108.287 108.800 0.391 0.000 2.636 75 G HA2 0.481 4.443 3.960 0.002 0.000 0.246 75 G HA3 0.481 4.443 3.960 0.002 0.000 0.246 75 G C -0.763 174.312 174.900 0.292 0.000 1.216 75 G CA -0.020 45.269 45.100 0.313 0.000 0.854 75 G HN 0.412 nan 8.290 nan 0.000 0.572 76 A N 0.378 123.326 122.820 0.213 0.000 2.365 76 A HA 0.550 4.872 4.320 0.002 0.000 0.318 76 A C -0.598 177.103 177.584 0.194 0.000 1.091 76 A CA -0.608 51.532 52.037 0.173 0.000 0.763 76 A CB 1.705 20.607 19.000 -0.164 0.000 1.248 76 A HN 0.572 nan 8.150 nan 0.000 0.442 77 D N 1.970 122.497 120.400 0.211 0.000 2.453 77 D HA 0.193 4.835 4.640 0.002 0.000 0.223 77 D C 0.350 176.793 176.300 0.239 0.000 1.183 77 D CA 0.066 54.184 54.000 0.197 0.000 0.933 77 D CB -0.131 40.728 40.800 0.097 0.000 1.038 77 D HN 0.469 nan 8.370 nan 0.000 0.513 78 Y N 1.802 122.228 120.300 0.209 0.000 2.081 78 Y HA -0.232 4.320 4.550 0.002 0.000 0.280 78 Y C 2.687 178.700 175.900 0.188 0.000 1.163 78 Y CA 1.638 59.874 58.100 0.226 0.000 1.135 78 Y CB -0.413 38.121 38.460 0.123 0.000 0.970 78 Y HN 0.385 nan 8.280 nan 0.000 0.498 79 S N -0.663 115.196 115.700 0.266 0.000 2.362 79 S HA -0.057 4.415 4.470 0.002 0.000 0.221 79 S C 2.372 177.026 174.600 0.091 0.000 1.032 79 S CA 1.043 59.338 58.200 0.159 0.000 0.973 79 S CB -0.906 62.365 63.200 0.119 0.000 0.849 79 S HN 0.526 nan 8.310 nan 0.000 0.465 80 G N 0.089 108.928 108.800 0.065 0.000 2.418 80 G HA2 -0.106 3.856 3.960 0.002 0.000 0.217 80 G HA3 -0.106 3.856 3.960 0.002 0.000 0.217 80 G C 1.449 176.304 174.900 -0.075 0.000 1.158 80 G CA 1.510 46.612 45.100 0.002 0.000 0.771 80 G HN 0.562 nan 8.290 nan 0.000 0.545 81 T N -0.934 113.522 114.554 -0.164 0.000 3.033 81 T HA 0.122 4.474 4.350 0.002 0.000 0.248 81 T C 1.504 175.875 174.700 -0.549 0.000 1.040 81 T CA 0.561 62.384 62.100 -0.462 0.000 1.133 81 T CB 0.009 68.412 68.868 -0.774 0.000 0.895 81 T HN 0.339 nan 8.240 nan 0.000 0.465 82 Y N 0.216 120.530 120.300 0.023 0.000 2.500 82 Y HA 0.460 5.011 4.550 0.002 0.000 0.246 82 Y C 1.679 177.600 175.900 0.036 0.000 1.146 82 Y CA -0.665 57.446 58.100 0.019 0.000 1.230 82 Y CB 0.220 38.639 38.460 -0.068 0.000 1.214 82 Y HN 0.240 nan 8.280 nan 0.000 0.526 83 G N 1.619 110.505 108.800 0.143 0.000 2.249 83 G HA2 -0.315 3.646 3.960 0.002 0.000 0.273 83 G HA3 -0.315 3.646 3.960 0.002 0.000 0.273 83 G C -0.143 174.842 174.900 0.143 0.000 1.036 83 G CA 0.287 45.462 45.100 0.124 0.000 0.824 83 G HN 0.363 nan 8.290 nan 0.000 0.504 84 I N 1.486 122.168 120.570 0.185 0.000 2.336 84 I HA 0.573 4.744 4.170 0.002 0.000 0.292 84 I C 0.680 176.902 176.117 0.175 0.000 0.991 84 I CA -0.087 61.324 61.300 0.184 0.000 1.227 84 I CB 1.767 39.918 38.000 0.252 0.000 1.366 84 I HN 0.282 nan 8.210 nan 0.000 0.466 85 T N 1.247 115.871 114.554 0.117 0.000 2.896 85 T HA 0.665 5.016 4.350 0.002 0.000 0.297 85 T C -0.647 174.088 174.700 0.058 0.000 1.108 85 T CA -0.894 61.256 62.100 0.083 0.000 1.004 85 T CB 1.989 70.899 68.868 0.069 0.000 1.159 85 T HN 0.434 nan 8.240 nan 0.000 0.499 86 S N -0.239 115.482 115.700 0.035 0.000 2.541 86 S HA 0.534 5.005 4.470 0.002 0.000 0.280 86 S C 1.045 175.658 174.600 0.021 0.000 1.112 86 S CA -0.049 58.167 58.200 0.028 0.000 0.925 86 S CB 1.591 64.798 63.200 0.012 0.000 1.067 86 S HN 1.135 nan 8.310 nan 0.000 0.479 87 T N 0.939 115.506 114.554 0.022 0.000 3.113 87 T HA 0.373 4.724 4.350 0.002 0.000 0.256 87 T C 1.440 176.147 174.700 0.012 0.000 1.131 87 T CA 1.051 63.161 62.100 0.016 0.000 1.074 87 T CB -0.149 68.729 68.868 0.016 0.000 0.944 87 T HN 1.690 nan 8.240 nan 0.000 0.516 88 G N 0.813 109.621 108.800 0.013 0.000 2.307 88 G HA2 -0.258 3.703 3.960 0.002 0.000 0.210 88 G HA3 -0.258 3.703 3.960 0.002 0.000 0.210 88 G C 1.027 175.936 174.900 0.014 0.000 1.005 88 G CA 0.648 45.754 45.100 0.010 0.000 0.634 88 G HN 1.129 nan 8.290 nan 0.000 0.496 89 T N -2.731 111.834 114.554 0.019 0.000 3.009 89 T HA 0.706 5.058 4.350 0.002 0.000 0.267 89 T C 0.653 175.377 174.700 0.040 0.000 0.942 89 T CA 1.359 63.473 62.100 0.023 0.000 0.883 89 T CB 0.894 69.768 68.868 0.011 0.000 1.192 89 T HN 1.766 nan 8.240 nan 0.000 0.524 90 A N 1.647 124.492 122.820 0.042 0.000 2.319 90 A HA 0.792 5.114 4.320 0.002 0.000 0.310 90 A C -1.059 176.564 177.584 0.065 0.000 1.152 90 A CA -0.743 51.328 52.037 0.056 0.000 0.783 90 A CB 1.148 20.169 19.000 0.035 0.000 1.184 90 A HN 0.442 nan 8.150 nan 0.000 0.474 91 L N 2.651 123.936 121.223 0.103 0.000 2.272 91 L HA 0.630 4.971 4.340 0.002 0.000 0.289 91 L C -0.156 176.772 176.870 0.097 0.000 1.032 91 L CA 0.488 55.395 54.840 0.110 0.000 0.810 91 L CB 1.549 43.701 42.059 0.156 0.000 1.205 91 L HN 0.587 nan 8.230 nan 0.000 0.422 92 T N 6.774 121.370 114.554 0.071 0.000 2.758 92 T HA 0.526 4.878 4.350 0.002 0.000 0.285 92 T C -0.298 174.446 174.700 0.075 0.000 0.981 92 T CA -0.210 61.919 62.100 0.049 0.000 0.965 92 T CB 0.486 69.376 68.868 0.038 0.000 0.927 92 T HN 0.416 nan 8.240 nan 0.000 0.448 93 L N 4.248 125.513 121.223 0.071 0.000 2.294 93 L HA 0.476 4.817 4.340 0.002 0.000 0.283 93 L C 0.411 177.344 176.870 0.105 0.000 1.015 93 L CA -0.862 54.038 54.840 0.100 0.000 0.831 93 L CB 1.072 43.208 42.059 0.128 0.000 1.217 93 L HN 0.376 nan 8.230 nan 0.000 0.420 94 K N 1.448 121.923 120.400 0.125 0.000 2.118 94 K HA 0.216 4.538 4.320 0.002 0.000 0.264 94 K C 0.403 177.151 176.600 0.246 0.000 1.000 94 K CA -0.642 55.737 56.287 0.153 0.000 0.929 94 K CB 1.454 34.026 32.500 0.121 0.000 1.021 94 K HN 0.272 nan 8.250 nan 0.000 0.463 95 F N 1.776 121.767 119.950 0.068 0.000 2.025 95 F HA -0.018 4.512 4.527 0.004 0.000 0.291 95 F C 0.536 176.402 175.800 0.109 0.000 1.150 95 F CA 0.720 58.773 58.000 0.088 0.000 1.166 95 F CB 0.125 39.161 39.000 0.059 0.000 0.995 95 F HN 0.096 nan 8.300 nan 0.000 0.474 96 V N 1.273 121.136 119.914 -0.084 0.000 2.398 96 V HA 0.362 4.484 4.120 0.002 0.000 0.286 96 V C -0.637 175.429 176.094 -0.047 0.000 1.026 96 V CA -0.431 61.744 62.300 -0.208 0.000 0.868 96 V CB 1.249 32.860 31.823 -0.353 0.000 0.982 96 V HN 0.294 nan 8.190 nan 0.000 0.443 97 T N 4.090 118.630 114.554 -0.024 0.000 2.963 97 T HA 0.605 4.957 4.350 0.002 0.000 0.328 97 T C 0.669 175.344 174.700 -0.042 0.000 1.048 97 T CA 0.314 62.404 62.100 -0.017 0.000 1.033 97 T CB 1.007 69.877 68.868 0.003 0.000 1.010 97 T HN 1.325 nan 8.240 nan 0.000 0.469 98 G N 3.551 112.323 108.800 -0.046 0.000 2.622 98 G HA2 -0.356 3.606 3.960 0.002 0.000 0.307 98 G HA3 -0.356 3.606 3.960 0.002 0.000 0.307 98 G C 1.342 176.213 174.900 -0.048 0.000 1.226 98 G CA 0.838 45.908 45.100 -0.050 0.000 0.997 98 G HN 1.325 nan 8.290 nan 0.000 0.551 99 S N 0.338 116.012 115.700 -0.043 0.000 2.575 99 S HA 0.228 4.699 4.470 0.002 0.000 0.215 99 S C 0.654 175.254 174.600 -0.000 0.000 0.966 99 S CA 0.987 59.170 58.200 -0.028 0.000 0.911 99 S CB -0.018 63.166 63.200 -0.026 0.000 0.780 99 S HN 0.976 nan 8.310 nan 0.000 0.514 100 N N 1.023 119.728 118.700 0.009 0.000 2.488 100 N HA 0.371 5.113 4.740 0.002 0.000 0.274 100 N C -1.229 174.347 175.510 0.109 0.000 1.111 100 N CA -0.330 52.780 53.050 0.100 0.000 0.974 100 N CB 1.325 39.883 38.487 0.117 0.000 1.089 100 N HN 0.063 nan 8.380 nan 0.000 0.465 101 V N 3.057 123.086 119.914 0.193 0.000 2.378 101 V HA 0.766 4.887 4.120 0.002 0.000 0.288 101 V C 0.877 177.240 176.094 0.448 0.000 1.016 101 V CA -0.006 62.397 62.300 0.172 0.000 0.840 101 V CB 0.266 32.162 31.823 0.121 0.000 0.994 101 V HN 1.043 nan 8.190 nan 0.000 0.431 102 G N 4.708 113.778 108.800 0.449 0.000 2.796 102 G HA2 0.128 4.090 3.960 0.002 0.000 0.226 102 G HA3 0.128 4.090 3.960 0.002 0.000 0.226 102 G C -0.232 174.881 174.900 0.355 0.000 1.381 102 G CA 0.025 45.439 45.100 0.524 0.000 0.867 102 G HN 2.000 nan 8.290 nan 0.000 0.552 103 S N -1.610 114.106 115.700 0.027 0.000 2.615 103 S HA 0.802 5.274 4.470 0.002 0.000 0.268 103 S C -0.892 173.221 174.600 -0.811 0.000 1.146 103 S CA 0.098 57.816 58.200 -0.803 0.000 0.818 103 S CB 2.328 65.235 63.200 -0.488 0.000 1.111 103 S HN 1.753 nan 8.310 nan 0.000 0.465 104 R N 0.502 120.248 120.500 -1.256 0.000 2.548 104 R HA 0.716 5.057 4.340 0.002 0.000 0.280 104 R C -1.463 174.353 176.300 -0.807 0.000 1.061 104 R CA -0.619 55.018 56.100 -0.771 0.000 0.915 104 R CB 1.895 31.803 30.300 -0.652 0.000 1.210 104 R HN 1.176 nan 8.270 nan 0.000 0.442 105 V N 0.659 120.172 119.914 -0.669 0.000 3.102 105 V HA 0.720 4.841 4.120 0.002 0.000 0.312 105 V C -1.580 174.045 176.094 -0.782 0.000 1.135 105 V CA -0.861 61.051 62.300 -0.646 0.000 1.022 105 V CB 1.898 33.573 31.823 -0.247 0.000 1.056 105 V HN 0.682 nan 8.190 nan 0.000 0.436 106 Y N 1.503 121.722 120.300 -0.135 0.000 2.485 106 Y HA 0.734 5.284 4.550 0.001 0.000 0.345 106 Y C -0.181 175.667 175.900 -0.087 0.000 0.998 106 Y CA -1.227 56.754 58.100 -0.198 0.000 1.059 106 Y CB 1.745 39.964 38.460 -0.402 0.000 1.234 106 Y HN 0.746 nan 8.280 nan 0.000 0.461 107 L N 3.957 125.218 121.223 0.064 0.000 2.410 107 L HA 0.337 4.678 4.340 0.002 0.000 0.273 107 L C -0.638 176.310 176.870 0.129 0.000 1.152 107 L CA 0.290 55.171 54.840 0.069 0.000 0.855 107 L CB 0.000 42.093 42.059 0.056 0.000 1.129 107 L HN 0.591 nan 8.230 nan 0.000 0.463 108 M N 4.498 124.154 119.600 0.094 0.000 2.383 108 M HA 0.389 4.870 4.480 0.002 0.000 0.325 108 M C 0.878 177.220 176.300 0.070 0.000 1.092 108 M CA -0.538 54.812 55.300 0.085 0.000 0.961 108 M CB 1.882 34.451 32.600 -0.051 0.000 1.672 108 M HN 0.744 nan 8.290 nan 0.000 0.438 109 A N 1.881 124.750 122.820 0.081 0.000 1.930 109 A HA -0.009 4.313 4.320 0.002 0.000 0.215 109 A C 0.299 177.918 177.584 0.059 0.000 1.176 109 A CA 1.736 53.815 52.037 0.070 0.000 0.632 109 A CB -0.251 18.782 19.000 0.056 0.000 0.819 109 A HN 0.924 nan 8.150 nan 0.000 0.445 110 D N -4.058 116.384 120.400 0.069 0.000 2.838 110 D HA 0.208 4.849 4.640 0.002 0.000 0.334 110 D C -0.592 175.743 176.300 0.059 0.000 1.315 110 D CA -0.422 53.623 54.000 0.075 0.000 0.917 110 D CB -0.311 40.545 40.800 0.095 0.000 1.435 110 D HN -0.183 nan 8.370 nan 0.000 0.517 111 D N -1.116 119.340 120.400 0.092 0.000 2.350 111 D HA -0.006 4.635 4.640 0.002 0.000 0.216 111 D C 0.906 177.234 176.300 0.047 0.000 0.968 111 D CA 1.710 55.798 54.000 0.146 0.000 0.894 111 D CB 0.039 40.933 40.800 0.157 0.000 0.909 111 D HN 0.567 nan 8.370 nan 0.000 0.520 112 T N -3.126 111.394 114.554 -0.055 0.000 3.231 112 T HA 0.189 4.540 4.350 0.002 0.000 0.292 112 T C -0.083 174.234 174.700 -0.638 0.000 1.001 112 T CA -0.531 61.395 62.100 -0.290 0.000 0.920 112 T CB -0.043 68.651 68.868 -0.289 0.000 1.140 112 T HN -0.049 nan 8.240 nan 0.000 0.525 113 H N 0.119 119.070 119.070 -0.198 0.000 2.759 113 H HA 0.508 5.066 4.556 0.002 0.000 0.354 113 H C -1.257 173.958 175.328 -0.188 0.000 1.074 113 H CA -0.907 55.005 56.048 -0.226 0.000 1.226 113 H CB 0.729 30.428 29.762 -0.105 0.000 1.648 113 H HN 0.059 nan 8.280 nan 0.000 0.529 114 Y N 0.775 121.094 120.300 0.033 0.000 2.578 114 Y HA 0.030 4.582 4.550 0.003 0.000 0.339 114 Y C 0.976 176.881 175.900 0.008 0.000 1.231 114 Y CA -0.321 57.774 58.100 -0.008 0.000 1.461 114 Y CB 0.374 38.797 38.460 -0.062 0.000 1.323 114 Y HN 0.582 nan 8.280 nan 0.000 0.590 115 Q N 2.212 122.110 119.800 0.164 0.000 2.289 115 Q HA 0.271 4.612 4.340 0.002 0.000 0.273 115 Q C -1.521 174.488 176.000 0.016 0.000 1.029 115 Q CA -0.158 55.686 55.803 0.068 0.000 0.896 115 Q CB 0.267 29.032 28.738 0.045 0.000 1.182 115 Q HN 0.594 nan 8.270 nan 0.000 0.385 116 L N 6.113 127.332 121.223 -0.006 0.000 2.259 116 L HA 0.401 4.743 4.340 0.002 0.000 0.288 116 L C -1.328 175.485 176.870 -0.095 0.000 1.051 116 L CA -0.006 54.811 54.840 -0.039 0.000 0.824 116 L CB 0.565 42.614 42.059 -0.016 0.000 1.206 116 L HN 0.732 nan 8.230 nan 0.000 0.429 117 L N 5.453 126.584 121.223 -0.154 0.000 2.292 117 L HA 0.416 4.758 4.340 0.002 0.000 0.284 117 L C 0.094 176.876 176.870 -0.146 0.000 1.065 117 L CA -0.395 54.316 54.840 -0.215 0.000 0.806 117 L CB 0.738 42.611 42.059 -0.310 0.000 1.175 117 L HN 0.510 nan 8.230 nan 0.000 0.431 118 K N 5.168 125.508 120.400 -0.101 0.000 2.464 118 K HA 0.381 4.702 4.320 0.002 0.000 0.252 118 K C 0.022 176.595 176.600 -0.045 0.000 1.000 118 K CA -0.246 55.998 56.287 -0.071 0.000 0.951 118 K CB 1.345 33.824 32.500 -0.035 0.000 1.183 118 K HN 0.572 nan 8.250 nan 0.000 0.445 119 L N 3.182 124.344 121.223 -0.100 0.000 2.857 119 L HA 0.244 4.586 4.340 0.002 0.000 0.249 119 L C 0.211 177.073 176.870 -0.013 0.000 1.172 119 L CA -0.239 54.567 54.840 -0.056 0.000 0.980 119 L CB 0.284 42.230 42.059 -0.187 0.000 1.299 119 L HN 0.473 nan 8.230 nan 0.000 0.535 120 L N 1.980 123.191 121.223 -0.021 0.000 2.559 120 L HA -0.069 4.273 4.340 0.002 0.000 0.274 120 L C 1.139 178.073 176.870 0.106 0.000 1.205 120 L CA 0.687 55.557 54.840 0.050 0.000 0.907 120 L CB -0.014 42.060 42.059 0.026 0.000 1.153 120 L HN 0.494 nan 8.230 nan 0.000 0.490 121 N N 2.192 120.986 118.700 0.156 0.000 2.747 121 N HA -0.185 4.557 4.740 0.002 0.000 0.249 121 N C -0.472 175.130 175.510 0.152 0.000 1.107 121 N CA 0.398 53.531 53.050 0.139 0.000 0.707 121 N CB 0.009 38.551 38.487 0.092 0.000 1.054 121 N HN 0.662 nan 8.380 nan 0.000 0.555 122 Q N 0.273 120.204 119.800 0.219 0.000 2.668 122 Q HA 0.407 4.749 4.340 0.002 0.000 0.298 122 Q C -0.518 175.679 176.000 0.329 0.000 1.071 122 Q CA -0.515 55.429 55.803 0.235 0.000 0.789 122 Q CB 1.685 30.558 28.738 0.224 0.000 1.497 122 Q HN 0.485 nan 8.270 nan 0.000 0.460 123 E N -0.102 120.282 120.200 0.306 0.000 2.336 123 E HA 0.675 5.026 4.350 0.002 0.000 0.267 123 E C -1.469 175.380 176.600 0.415 0.000 0.906 123 E CA -0.755 55.839 56.400 0.323 0.000 0.781 123 E CB 2.153 31.968 29.700 0.191 0.000 1.261 123 E HN 0.380 nan 8.360 nan 0.000 0.436 124 F N 0.887 121.005 119.950 0.280 0.000 2.520 124 F HA 0.520 5.045 4.527 -0.003 0.000 0.322 124 F C -1.176 174.753 175.800 0.216 0.000 1.103 124 F CA -0.190 57.995 58.000 0.309 0.000 0.926 124 F CB 2.488 41.702 39.000 0.357 0.000 1.154 124 F HN 0.480 nan 8.300 nan 0.000 0.453 125 T N 6.527 120.958 114.554 -0.205 0.000 2.912 125 T HA 0.681 5.032 4.350 0.002 0.000 0.299 125 T C -1.515 173.142 174.700 -0.072 0.000 1.052 125 T CA -0.378 61.665 62.100 -0.095 0.000 0.996 125 T CB 1.469 70.262 68.868 -0.124 0.000 1.070 125 T HN 0.494 nan 8.240 nan 0.000 0.465 126 F N -0.501 119.359 119.950 -0.150 0.000 2.713 126 F HA 0.795 5.327 4.527 0.008 0.000 0.311 126 F C -1.623 174.095 175.800 -0.136 0.000 1.141 126 F CA -1.319 56.616 58.000 -0.109 0.000 0.939 126 F CB 0.788 39.810 39.000 0.037 0.000 1.325 126 F HN 0.237 nan 8.300 nan 0.000 0.453 127 D N 1.098 121.472 120.400 -0.042 0.000 2.181 127 D HA 0.610 5.251 4.640 0.002 0.000 0.248 127 D C -1.140 175.122 176.300 -0.062 0.000 1.020 127 D CA -0.324 53.556 54.000 -0.200 0.000 0.891 127 D CB 2.362 43.098 40.800 -0.107 0.000 1.187 127 D HN 0.637 nan 8.370 nan 0.000 0.443 128 V N 1.082 120.766 119.914 -0.382 0.000 2.841 128 V HA 0.410 4.531 4.120 0.002 0.000 0.310 128 V C -1.760 174.102 176.094 -0.387 0.000 1.090 128 V CA -0.679 61.432 62.300 -0.314 0.000 0.930 128 V CB 2.391 34.024 31.823 -0.317 0.000 1.014 128 V HN 0.463 nan 8.190 nan 0.000 0.425 129 D N 5.470 125.724 120.400 -0.243 0.000 2.471 129 D HA 0.446 5.087 4.640 0.002 0.000 0.245 129 D C 0.114 176.350 176.300 -0.107 0.000 1.116 129 D CA -0.321 53.590 54.000 -0.149 0.000 0.853 129 D CB 1.635 42.376 40.800 -0.098 0.000 1.123 129 D HN 0.550 nan 8.370 nan 0.000 0.540 130 M N 2.166 121.755 119.600 -0.019 0.000 2.484 130 M HA 0.021 4.503 4.480 0.002 0.000 0.307 130 M C 1.658 177.973 176.300 0.024 0.000 1.149 130 M CA -0.187 55.129 55.300 0.026 0.000 0.972 130 M CB 0.522 33.209 32.600 0.144 0.000 1.400 130 M HN 0.350 nan 8.290 nan 0.000 0.508 131 S N 0.751 116.461 115.700 0.016 0.000 2.419 131 S HA -0.134 4.337 4.470 0.002 0.000 0.235 131 S C 0.913 175.511 174.600 -0.004 0.000 1.019 131 S CA 1.295 59.503 58.200 0.014 0.000 0.982 131 S CB -0.617 62.590 63.200 0.011 0.000 0.789 131 S HN 0.598 nan 8.310 nan 0.000 0.490 132 N N 0.569 119.260 118.700 -0.015 0.000 2.458 132 N HA 0.433 5.175 4.740 0.002 0.000 0.274 132 N C -1.098 174.389 175.510 -0.039 0.000 1.242 132 N CA -0.153 52.886 53.050 -0.018 0.000 0.904 132 N CB 0.893 39.375 38.487 -0.008 0.000 1.206 132 N HN 0.226 nan 8.380 nan 0.000 0.510 133 L N 1.365 122.556 121.223 -0.052 0.000 2.462 133 L HA 0.529 4.871 4.340 0.002 0.000 0.255 133 L C -2.657 174.147 176.870 -0.111 0.000 1.076 133 L CA -1.965 52.819 54.840 -0.094 0.000 0.920 133 L CB 0.994 43.006 42.059 -0.078 0.000 1.214 133 L HN -0.028 nan 8.230 nan 0.000 0.472 134 P HA 0.213 nan 4.420 nan 0.000 0.297 134 P C -0.198 176.995 177.300 -0.178 0.000 1.307 134 P CA -0.628 62.397 63.100 -0.126 0.000 0.773 134 P CB 0.798 32.441 31.700 -0.096 0.000 1.265 135 c N -0.745 117.756 118.600 -0.165 0.000 2.494 135 c HA 0.268 4.839 4.570 0.002 0.000 0.399 135 c C 2.044 175.997 174.090 -0.228 0.000 1.388 135 c CA 2.238 58.447 56.329 -0.199 0.000 1.657 135 c CB -1.693 40.721 42.510 -0.159 0.000 2.585 135 c HN 0.976 nan 8.230 nan 0.000 0.601 136 G N 2.301 110.928 108.800 -0.288 0.000 2.199 136 G HA2 -0.201 3.761 3.960 0.002 0.000 0.254 136 G HA3 -0.201 3.761 3.960 0.002 0.000 0.254 136 G C -0.061 174.605 174.900 -0.390 0.000 0.982 136 G CA 0.257 45.177 45.100 -0.300 0.000 0.632 136 G HN 0.656 nan 8.290 nan 0.000 0.529 137 L N -0.117 120.847 121.223 -0.431 0.000 2.332 137 L HA 0.697 5.039 4.340 0.002 0.000 0.269 137 L C -0.252 176.300 176.870 -0.530 0.000 1.016 137 L CA -1.159 53.367 54.840 -0.523 0.000 0.809 137 L CB 1.836 43.575 42.059 -0.534 0.000 1.280 137 L HN 0.126 nan 8.230 nan 0.000 0.447 138 N N 0.388 118.737 118.700 -0.585 0.000 2.480 138 N HA 0.351 5.093 4.740 0.002 0.000 0.289 138 N C -0.813 174.600 175.510 -0.163 0.000 1.073 138 N CA -0.302 52.446 53.050 -0.503 0.000 0.885 138 N CB 2.184 40.087 38.487 -0.974 0.000 1.421 138 N HN 0.720 nan 8.380 nan 0.000 0.503 139 G N 1.674 110.498 108.800 0.040 0.000 2.404 139 G HA2 0.645 4.607 3.960 0.002 0.000 0.316 139 G HA3 0.645 4.607 3.960 0.002 0.000 0.316 139 G C -0.624 174.625 174.900 0.581 0.000 1.074 139 G CA -0.387 44.892 45.100 0.300 0.000 0.989 139 G HN 0.632 nan 8.290 nan 0.000 0.430 140 A N 2.762 125.969 122.820 0.645 0.000 2.337 140 A HA 0.830 5.151 4.320 0.002 0.000 0.329 140 A C -0.842 177.013 177.584 0.451 0.000 1.146 140 A CA -0.723 51.682 52.037 0.614 0.000 0.800 140 A CB 1.673 21.054 19.000 0.635 0.000 1.220 140 A HN 0.966 nan 8.150 nan 0.000 0.472 141 L N 3.145 124.561 121.223 0.322 0.000 2.404 141 L HA 0.784 5.125 4.340 0.002 0.000 0.272 141 L C -1.489 175.453 176.870 0.121 0.000 0.980 141 L CA -0.576 54.163 54.840 -0.167 0.000 0.836 141 L CB 1.306 42.877 42.059 -0.813 0.000 1.238 141 L HN 0.915 nan 8.230 nan 0.000 0.408 142 Y N 2.905 123.124 120.300 -0.134 0.000 2.725 142 Y HA 0.708 5.259 4.550 0.000 0.000 0.333 142 Y C -2.010 173.830 175.900 -0.100 0.000 1.242 142 Y CA -1.574 56.495 58.100 -0.051 0.000 1.059 142 Y CB 1.147 39.658 38.460 0.086 0.000 1.306 142 Y HN 0.316 nan 8.280 nan 0.000 0.454 143 L N 1.956 123.221 121.223 0.071 0.000 2.329 143 L HA 0.770 5.112 4.340 0.002 0.000 0.279 143 L C -0.486 176.415 176.870 0.052 0.000 1.014 143 L CA -0.766 54.035 54.840 -0.066 0.000 0.814 143 L CB 2.070 44.061 42.059 -0.112 0.000 1.257 143 L HN 0.726 nan 8.230 nan 0.000 0.424 144 S N 0.941 116.609 115.700 -0.052 0.000 2.526 144 S HA 0.554 5.025 4.470 0.002 0.000 0.293 144 S C 0.122 174.653 174.600 -0.114 0.000 1.092 144 S CA -0.562 57.607 58.200 -0.051 0.000 0.980 144 S CB 1.994 65.142 63.200 -0.088 0.000 1.048 144 S HN 0.672 nan 8.310 nan 0.000 0.483 145 A N 3.573 126.334 122.820 -0.098 0.000 3.029 145 A HA 0.340 4.661 4.320 0.002 0.000 0.251 145 A C 0.316 177.840 177.584 -0.100 0.000 1.749 145 A CA -0.007 51.975 52.037 -0.090 0.000 1.386 145 A CB -0.967 17.994 19.000 -0.065 0.000 1.043 145 A HN 0.764 nan 8.150 nan 0.000 0.638 146 M N 0.405 119.924 119.600 -0.134 0.000 2.227 146 M HA 0.191 4.673 4.480 0.002 0.000 0.316 146 M C -0.232 176.051 176.300 -0.029 0.000 1.144 146 M CA -0.314 54.919 55.300 -0.110 0.000 1.121 146 M CB 0.416 32.881 32.600 -0.225 0.000 1.440 146 M HN 0.304 nan 8.290 nan 0.000 0.473 147 D N 0.757 121.174 120.400 0.029 0.000 2.302 147 D HA 0.195 4.837 4.640 0.002 0.000 0.248 147 D C 0.600 176.984 176.300 0.141 0.000 1.094 147 D CA 0.019 54.050 54.000 0.052 0.000 0.897 147 D CB 1.343 42.159 40.800 0.026 0.000 1.200 147 D HN 0.709 nan 8.370 nan 0.000 0.429 148 A N 2.422 125.306 122.820 0.106 0.000 1.978 148 A HA -0.207 4.115 4.320 0.002 0.000 0.220 148 A C 1.284 178.836 177.584 -0.054 0.000 1.170 148 A CA 1.607 53.724 52.037 0.133 0.000 0.636 148 A CB -0.205 18.864 19.000 0.115 0.000 0.810 148 A HN 0.607 nan 8.150 nan 0.000 0.448 149 D N -2.288 118.072 120.400 -0.067 0.000 2.342 149 D HA 0.295 4.936 4.640 0.002 0.000 0.221 149 D C 1.058 177.257 176.300 -0.169 0.000 1.101 149 D CA 0.573 54.446 54.000 -0.213 0.000 0.837 149 D CB -0.760 39.955 40.800 -0.141 0.000 0.938 149 D HN 0.699 nan 8.370 nan 0.000 0.508 150 G N -0.148 108.633 108.800 -0.032 0.000 2.166 150 G HA2 -0.160 3.801 3.960 0.002 0.000 0.260 150 G HA3 -0.160 3.801 3.960 0.002 0.000 0.260 150 G C 1.159 176.138 174.900 0.133 0.000 0.986 150 G CA 0.472 45.654 45.100 0.137 0.000 0.683 150 G HN 1.442 nan 8.290 nan 0.000 0.527 151 G N -1.505 107.348 108.800 0.089 0.000 2.176 151 G HA2 -0.251 3.711 3.960 0.002 0.000 0.232 151 G HA3 -0.251 3.711 3.960 0.002 0.000 0.232 151 G C 1.232 176.168 174.900 0.059 0.000 0.986 151 G CA 1.003 46.184 45.100 0.135 0.000 0.643 151 G HN 0.679 nan 8.290 nan 0.000 0.522 152 M N 1.254 120.856 119.600 0.002 0.000 2.108 152 M HA -0.127 4.355 4.480 0.002 0.000 0.261 152 M C 2.917 179.183 176.300 -0.056 0.000 1.066 152 M CA 2.518 57.807 55.300 -0.018 0.000 1.107 152 M CB -0.432 32.136 32.600 -0.052 0.000 1.356 152 M HN 0.655 nan 8.290 nan 0.000 0.406 153 S N -0.391 115.252 115.700 -0.095 0.000 2.406 153 S HA -0.085 4.386 4.470 0.002 0.000 0.228 153 S C 1.786 176.274 174.600 -0.186 0.000 1.020 153 S CA 0.770 58.903 58.200 -0.111 0.000 0.965 153 S CB -0.297 62.849 63.200 -0.091 0.000 0.798 153 S HN 0.424 nan 8.310 nan 0.000 0.488 154 K N -0.236 119.954 120.400 -0.349 0.000 2.228 154 K HA 0.096 4.417 4.320 0.002 0.000 0.202 154 K C -0.646 175.569 176.600 -0.641 0.000 1.051 154 K CA 0.682 56.580 56.287 -0.647 0.000 0.960 154 K CB 0.065 31.842 32.500 -1.203 0.000 0.743 154 K HN 0.460 nan 8.250 nan 0.000 0.458 155 Y N -0.303 119.979 120.300 -0.030 0.000 2.349 155 Y HA 0.237 4.788 4.550 0.002 0.000 0.324 155 Y C -2.130 173.750 175.900 -0.033 0.000 1.005 155 Y CA -3.005 55.076 58.100 -0.032 0.000 1.240 155 Y CB 1.442 39.885 38.460 -0.028 0.000 1.117 155 Y HN -0.068 nan 8.280 nan 0.000 0.463 156 P HA -0.141 nan 4.420 nan 0.000 0.217 156 P C 1.601 178.921 177.300 0.034 0.000 1.148 156 P CA 1.842 64.966 63.100 0.039 0.000 0.828 156 P CB 0.371 32.086 31.700 0.025 0.000 0.783 157 G N -1.394 107.438 108.800 0.054 0.000 2.598 157 G HA2 -0.163 3.798 3.960 0.002 0.000 0.215 157 G HA3 -0.163 3.798 3.960 0.002 0.000 0.215 157 G C 0.726 175.625 174.900 -0.002 0.000 1.131 157 G CA 0.114 45.225 45.100 0.020 0.000 0.785 157 G HN 0.260 nan 8.290 nan 0.000 0.539 158 N N 0.352 119.069 118.700 0.029 0.000 2.485 158 N HA 0.223 4.965 4.740 0.002 0.000 0.243 158 N C 0.637 176.127 175.510 -0.033 0.000 0.987 158 N CA -0.471 52.573 53.050 -0.010 0.000 0.940 158 N CB 0.959 39.489 38.487 0.071 0.000 1.122 158 N HN -0.127 nan 8.380 nan 0.000 0.509 159 K N 2.036 122.384 120.400 -0.087 0.000 2.373 159 K HA 0.260 4.582 4.320 0.002 0.000 0.202 159 K C 0.701 177.247 176.600 -0.090 0.000 1.025 159 K CA -0.018 56.221 56.287 -0.080 0.000 1.115 159 K CB 0.856 33.301 32.500 -0.091 0.000 0.858 159 K HN 0.498 nan 8.250 nan 0.000 0.525 160 A N 1.190 123.944 122.820 -0.111 0.000 1.881 160 A HA 0.423 4.745 4.320 0.002 0.000 0.210 160 A C 1.135 178.784 177.584 0.108 0.000 1.239 160 A CA 1.162 53.158 52.037 -0.068 0.000 0.629 160 A CB -0.467 18.386 19.000 -0.245 0.000 0.906 160 A HN 0.327 nan 8.150 nan 0.000 0.460 161 G N -1.740 107.086 108.800 0.043 0.000 2.645 161 G HA2 0.119 4.080 3.960 0.002 0.000 0.239 161 G HA3 0.119 4.080 3.960 0.002 0.000 0.239 161 G C 1.088 175.983 174.900 -0.009 0.000 1.331 161 G CA 0.742 45.843 45.100 0.000 0.000 0.890 161 G HN 1.531 nan 8.290 nan 0.000 0.572 162 A N -0.374 122.303 122.820 -0.239 0.000 2.024 162 A HA -0.020 4.302 4.320 0.002 0.000 0.220 162 A C 2.245 179.696 177.584 -0.221 0.000 1.164 162 A CA 2.695 54.418 52.037 -0.523 0.000 0.643 162 A CB -0.456 17.805 19.000 -1.231 0.000 0.806 162 A HN 1.171 nan 8.150 nan 0.000 0.451 163 K N -1.666 118.658 120.400 -0.126 0.000 2.211 163 K HA -0.166 4.155 4.320 0.002 0.000 0.204 163 K C 0.382 176.896 176.600 -0.143 0.000 1.047 163 K CA 1.551 57.793 56.287 -0.075 0.000 0.935 163 K CB -0.223 32.191 32.500 -0.144 0.000 0.728 163 K HN 0.600 nan 8.250 nan 0.000 0.452 164 Y N -0.511 119.862 120.300 0.122 0.000 2.636 164 Y HA 0.282 4.834 4.550 0.003 0.000 0.260 164 Y C 0.765 176.776 175.900 0.186 0.000 1.177 164 Y CA -0.054 58.130 58.100 0.140 0.000 1.209 164 Y CB 1.180 39.666 38.460 0.043 0.000 1.166 164 Y HN 0.203 nan 8.280 nan 0.000 0.531 165 G N 1.628 110.645 108.800 0.362 0.000 2.246 165 G HA2 -0.313 3.649 3.960 0.002 0.000 0.273 165 G HA3 -0.313 3.649 3.960 0.002 0.000 0.273 165 G C 0.325 175.497 174.900 0.454 0.000 1.055 165 G CA 0.493 45.906 45.100 0.521 0.000 0.851 165 G HN 0.464 nan 8.290 nan 0.000 0.500 166 T N -3.267 111.492 114.554 0.341 0.000 2.816 166 T HA 0.667 5.019 4.350 0.002 0.000 0.282 166 T C 1.578 176.433 174.700 0.258 0.000 0.993 166 T CA 0.668 62.924 62.100 0.260 0.000 0.994 166 T CB 1.853 70.814 68.868 0.154 0.000 1.025 166 T HN 2.108 nan 8.240 nan 0.000 0.529 167 G N -0.304 108.624 108.800 0.214 0.000 2.132 167 G HA2 -0.244 3.718 3.960 0.002 0.000 0.234 167 G HA3 -0.244 3.718 3.960 0.002 0.000 0.234 167 G C -0.187 174.780 174.900 0.112 0.000 0.989 167 G CA 0.086 45.287 45.100 0.167 0.000 0.676 167 G HN 1.111 nan 8.290 nan 0.000 0.522 168 Y N 1.130 121.450 120.300 0.033 0.000 2.683 168 Y HA 0.356 4.907 4.550 0.001 0.000 0.340 168 Y C 1.054 176.967 175.900 0.020 0.000 1.245 168 Y CA 0.112 58.216 58.100 0.006 0.000 1.485 168 Y CB 0.402 38.952 38.460 0.150 0.000 1.328 168 Y HN 0.980 nan 8.280 nan 0.000 0.603 169 c N 4.119 122.205 118.600 -0.856 0.000 3.285 169 c HA 0.842 5.413 4.570 0.002 0.000 0.325 169 c C -1.326 172.230 174.090 -0.890 0.000 1.304 169 c CA -0.518 55.411 56.329 -0.666 0.000 1.319 169 c CB 1.199 43.532 42.510 -0.294 0.000 1.640 169 c HN 0.981 nan 8.230 nan 0.000 0.477 170 D N -0.268 119.834 120.400 -0.495 0.000 2.838 170 D HA 0.426 5.067 4.640 0.002 0.000 0.334 170 D C 0.484 176.663 176.300 -0.201 0.000 1.315 170 D CA 0.279 54.099 54.000 -0.300 0.000 0.917 170 D CB 0.599 41.278 40.800 -0.201 0.000 1.435 170 D HN 0.880 nan 8.370 nan 0.000 0.517 171 S N -1.494 114.076 115.700 -0.217 0.000 2.603 171 S HA -0.066 4.406 4.470 0.002 0.000 0.220 171 S C 0.831 175.318 174.600 -0.190 0.000 0.967 171 S CA 0.241 58.328 58.200 -0.189 0.000 0.920 171 S CB -0.315 62.739 63.200 -0.244 0.000 0.773 171 S HN 0.409 nan 8.310 nan 0.000 0.529 172 Q N 0.172 119.851 119.800 -0.202 0.000 2.360 172 Q HA 0.260 4.601 4.340 0.002 0.000 0.202 172 Q C 0.562 176.498 176.000 -0.107 0.000 0.915 172 Q CA -0.003 55.705 55.803 -0.159 0.000 0.943 172 Q CB -0.849 27.786 28.738 -0.172 0.000 1.064 172 Q HN 0.651 nan 8.270 nan 0.000 0.511 173 c N 2.483 121.023 118.600 -0.099 0.000 4.028 173 c HA -0.113 4.459 4.570 0.002 0.000 0.300 173 c C -1.999 172.068 174.090 -0.038 0.000 1.399 173 c CA -0.828 55.461 56.329 -0.067 0.000 2.051 173 c CB -2.126 40.347 42.510 -0.061 0.000 1.318 173 c HN 0.346 nan 8.230 nan 0.000 0.696 174 P HA 0.096 nan 4.420 nan 0.000 0.265 174 P C 0.374 177.692 177.300 0.031 0.000 1.193 174 P CA 0.845 63.952 63.100 0.011 0.000 0.765 174 P CB 0.576 32.320 31.700 0.074 0.000 0.823 175 K N 1.436 121.842 120.400 0.009 0.000 2.372 175 K HA 0.030 4.351 4.320 0.002 0.000 0.200 175 K C 0.650 177.264 176.600 0.025 0.000 1.022 175 K CA 0.200 56.500 56.287 0.021 0.000 1.125 175 K CB 0.258 32.746 32.500 -0.020 0.000 0.855 175 K HN 0.488 nan 8.250 nan 0.000 0.524 176 D N 0.389 120.801 120.400 0.020 0.000 2.340 176 D HA -0.024 4.617 4.640 0.002 0.000 0.217 176 D C 0.348 176.725 176.300 0.129 0.000 1.081 176 D CA -0.104 53.911 54.000 0.026 0.000 0.842 176 D CB 0.164 40.937 40.800 -0.046 0.000 0.934 176 D HN -0.060 nan 8.370 nan 0.000 0.511 177 I N 1.384 122.045 120.570 0.152 0.000 2.416 177 I HA 0.086 4.258 4.170 0.002 0.000 0.288 177 I C 1.504 177.737 176.117 0.192 0.000 1.051 177 I CA -0.268 61.135 61.300 0.171 0.000 1.375 177 I CB 1.154 39.274 38.000 0.200 0.000 1.407 177 I HN -0.138 nan 8.210 nan 0.000 0.516 178 K N 4.371 124.858 120.400 0.144 0.000 2.116 178 K HA 0.062 4.383 4.320 0.002 0.000 0.203 178 K C -0.238 176.210 176.600 -0.252 0.000 1.052 178 K CA 1.246 57.562 56.287 0.048 0.000 0.952 178 K CB 0.149 32.601 32.500 -0.080 0.000 0.729 178 K HN 0.292 nan 8.250 nan 0.000 0.446 179 F N 0.808 120.825 119.950 0.112 0.000 2.477 179 F HA 0.442 4.971 4.527 0.002 0.000 0.335 179 F C -0.322 175.477 175.800 -0.001 0.000 1.130 179 F CA -0.860 57.160 58.000 0.033 0.000 0.948 179 F CB 1.296 40.312 39.000 0.026 0.000 1.154 179 F HN -0.232 nan 8.300 nan 0.000 0.439 180 I N 3.217 123.818 120.570 0.052 0.000 2.569 180 I HA 0.287 4.458 4.170 0.002 0.000 0.290 180 I C -0.554 175.375 176.117 -0.314 0.000 1.088 180 I CA -1.028 60.218 61.300 -0.091 0.000 1.047 180 I CB 1.882 39.834 38.000 -0.082 0.000 1.237 180 I HN 0.558 nan 8.210 nan 0.000 0.421 181 N N 3.953 122.263 118.700 -0.650 0.000 2.725 181 N HA -0.193 4.548 4.740 0.002 0.000 0.249 181 N C 0.833 175.894 175.510 -0.749 0.000 1.103 181 N CA 1.545 53.731 53.050 -1.440 0.000 0.707 181 N CB -1.060 36.840 38.487 -0.980 0.000 1.043 181 N HN 1.194 nan 8.380 nan 0.000 0.553 182 G N -1.525 107.086 108.800 -0.316 0.000 2.148 182 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 182 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 182 G C -0.265 174.637 174.900 0.003 0.000 0.981 182 G CA 0.713 45.786 45.100 -0.046 0.000 0.670 182 G HN 0.578 nan 8.290 nan 0.000 0.528 183 E N -0.346 119.840 120.200 -0.024 0.000 2.266 183 E HA 0.658 5.009 4.350 0.002 0.000 0.268 183 E C 0.299 176.864 176.600 -0.059 0.000 0.879 183 E CA -0.431 55.955 56.400 -0.022 0.000 0.762 183 E CB 1.813 31.457 29.700 -0.094 0.000 1.199 183 E HN 0.634 nan 8.360 nan 0.000 0.422 184 A N 2.268 124.949 122.820 -0.232 0.000 2.477 184 A HA 0.075 4.396 4.320 0.002 0.000 0.246 184 A C 0.347 177.603 177.584 -0.546 0.000 1.078 184 A CA -0.208 51.374 52.037 -0.757 0.000 0.770 184 A CB 0.024 18.305 19.000 -1.197 0.000 1.011 184 A HN 0.549 nan 8.150 nan 0.000 0.494 185 N N 2.262 120.696 118.700 -0.444 0.000 3.243 185 N HA 0.100 4.842 4.740 0.002 0.000 0.310 185 N C 0.801 176.240 175.510 -0.118 0.000 1.313 185 N CA 0.434 53.427 53.050 -0.095 0.000 1.204 185 N CB -0.136 38.426 38.487 0.126 0.000 1.483 185 N HN 0.528 nan 8.380 nan 0.000 0.553 186 V N -1.967 117.702 119.914 -0.408 0.000 3.608 186 V HA 0.415 4.537 4.120 0.002 0.000 0.269 186 V C 1.158 177.199 176.094 -0.089 0.000 1.245 186 V CA -0.042 61.974 62.300 -0.475 0.000 1.138 186 V CB -0.713 30.597 31.823 -0.854 0.000 0.841 186 V HN 0.267 nan 8.190 nan 0.000 0.451 187 G N 1.495 110.254 108.800 -0.068 0.000 2.313 187 G HA2 0.209 4.171 3.960 0.002 0.000 0.250 187 G HA3 0.209 4.171 3.960 0.002 0.000 0.250 187 G C 0.395 175.295 174.900 0.000 0.000 1.281 187 G CA 0.492 45.551 45.100 -0.068 0.000 0.917 187 G HN 0.751 nan 8.290 nan 0.000 0.501 188 N N 0.320 119.030 118.700 0.017 0.000 2.721 188 N HA -0.173 4.568 4.740 0.002 0.000 0.249 188 N C 0.266 175.832 175.510 0.093 0.000 1.072 188 N CA 0.769 53.834 53.050 0.026 0.000 0.710 188 N CB -1.014 37.448 38.487 -0.042 0.000 0.993 188 N HN 0.701 nan 8.380 nan 0.000 0.547 189 W N 1.089 122.384 121.300 -0.007 0.000 2.347 189 W HA 0.199 4.861 4.660 0.002 0.000 0.333 189 W C -0.706 175.848 176.519 0.057 0.000 1.383 189 W CA 0.527 57.911 57.345 0.064 0.000 1.283 189 W CB 0.311 29.878 29.460 0.179 0.000 1.253 189 W HN 0.189 nan 8.180 nan 0.000 0.563 190 T N 6.370 120.588 114.554 -0.560 0.000 2.841 190 T HA 0.158 4.510 4.350 0.002 0.000 0.285 190 T C -0.585 173.786 174.700 -0.548 0.000 0.991 190 T CA -0.683 61.184 62.100 -0.388 0.000 0.966 190 T CB 1.630 70.345 68.868 -0.255 0.000 0.962 190 T HN 0.316 nan 8.240 nan 0.000 0.438 191 E N 1.504 121.546 120.200 -0.263 0.000 2.392 191 E HA 0.230 4.581 4.350 0.002 0.000 0.264 191 E C 0.754 177.248 176.600 -0.176 0.000 1.024 191 E CA -0.064 56.235 56.400 -0.169 0.000 0.903 191 E CB 0.569 30.248 29.700 -0.036 0.000 0.963 191 E HN 0.805 nan 8.360 nan 0.000 0.432 192 T N -0.971 113.484 114.554 -0.165 0.000 3.041 192 T HA 0.377 4.728 4.350 0.002 0.000 0.276 192 T C 0.477 175.099 174.700 -0.131 0.000 0.948 192 T CA -0.029 61.985 62.100 -0.144 0.000 0.885 192 T CB 0.786 69.550 68.868 -0.174 0.000 1.175 192 T HN 0.527 nan 8.240 nan 0.000 0.529 193 G N 0.839 109.571 108.800 -0.113 0.000 2.548 193 G HA2 0.434 4.395 3.960 0.002 0.000 0.301 193 G HA3 0.434 4.395 3.960 0.002 0.000 0.301 193 G C 0.490 175.358 174.900 -0.053 0.000 1.349 193 G CA 0.063 45.096 45.100 -0.111 0.000 0.792 193 G HN 0.250 nan 8.290 nan 0.000 0.481 194 S N -1.005 114.674 115.700 -0.035 0.000 2.399 194 S HA -0.080 4.391 4.470 0.002 0.000 0.231 194 S C 1.176 175.768 174.600 -0.013 0.000 1.022 194 S CA 1.759 59.949 58.200 -0.017 0.000 0.983 194 S CB -0.138 63.058 63.200 -0.007 0.000 0.803 194 S HN 0.487 nan 8.310 nan 0.000 0.480 195 N N 0.760 119.457 118.700 -0.004 0.000 2.170 195 N HA 0.199 4.940 4.740 0.002 0.000 0.222 195 N C -0.488 175.081 175.510 0.100 0.000 1.218 195 N CA 0.379 53.452 53.050 0.038 0.000 0.889 195 N CB 1.529 40.029 38.487 0.023 0.000 1.083 195 N HN 0.590 nan 8.380 nan 0.000 0.520 196 T N -2.838 111.752 114.554 0.060 0.000 2.916 196 T HA 0.895 5.246 4.350 0.002 0.000 0.292 196 T C 0.105 174.845 174.700 0.067 0.000 1.055 196 T CA -0.906 61.235 62.100 0.068 0.000 1.009 196 T CB 2.452 71.265 68.868 -0.091 0.000 1.118 196 T HN 0.007 nan 8.240 nan 0.000 0.497 197 G N 0.221 109.012 108.800 -0.016 0.000 2.663 197 G HA2 0.715 4.677 3.960 0.002 0.000 0.299 197 G HA3 0.715 4.677 3.960 0.002 0.000 0.299 197 G C -1.008 173.292 174.900 -1.000 0.000 1.372 197 G CA -0.405 44.304 45.100 -0.652 0.000 0.781 197 G HN 1.235 nan 8.290 nan 0.000 0.491 198 T N -2.361 111.439 114.554 -1.256 0.000 2.900 198 T HA 0.799 5.150 4.350 0.002 0.000 0.295 198 T C 0.286 174.634 174.700 -0.587 0.000 1.044 198 T CA 0.019 61.687 62.100 -0.721 0.000 0.995 198 T CB 1.914 70.575 68.868 -0.346 0.000 1.072 198 T HN 1.371 nan 8.240 nan 0.000 0.473 199 G N 0.020 108.786 108.800 -0.057 0.000 2.887 199 G HA2 0.500 4.462 3.960 0.002 0.000 0.277 199 G HA3 0.500 4.462 3.960 0.002 0.000 0.277 199 G C 0.919 175.806 174.900 -0.022 0.000 1.346 199 G CA -0.253 44.930 45.100 0.139 0.000 1.058 199 G HN 1.032 nan 8.290 nan 0.000 0.535 200 S N -1.802 113.831 115.700 -0.112 0.000 2.489 200 S HA 0.143 4.614 4.470 0.002 0.000 0.228 200 S C 0.163 174.580 174.600 -0.305 0.000 0.995 200 S CA 0.429 58.469 58.200 -0.266 0.000 0.934 200 S CB -0.275 62.676 63.200 -0.416 0.000 0.771 200 S HN 0.332 nan 8.310 nan 0.000 0.522 201 Y N 1.204 121.498 120.300 -0.009 0.000 2.420 201 Y HA 0.748 5.300 4.550 0.002 0.000 0.334 201 Y C 0.922 176.813 175.900 -0.014 0.000 1.094 201 Y CA -0.850 57.237 58.100 -0.021 0.000 1.126 201 Y CB 1.243 39.682 38.460 -0.034 0.000 1.217 201 Y HN 0.188 nan 8.280 nan 0.000 0.462 202 G N -0.431 108.466 108.800 0.160 0.000 2.644 202 G HA2 0.518 4.480 3.960 0.002 0.000 0.307 202 G HA3 0.518 4.480 3.960 0.002 0.000 0.307 202 G C -1.278 173.648 174.900 0.042 0.000 1.250 202 G CA -0.860 44.285 45.100 0.075 0.000 0.996 202 G HN 0.489 nan 8.290 nan 0.000 0.489 203 T N -1.013 113.546 114.554 0.009 0.000 2.906 203 T HA 0.468 4.820 4.350 0.002 0.000 0.302 203 T C -0.648 174.007 174.700 -0.075 0.000 1.002 203 T CA -0.476 61.606 62.100 -0.030 0.000 0.988 203 T CB -0.297 68.561 68.868 -0.017 0.000 0.972 203 T HN 0.605 nan 8.240 nan 0.000 0.447 204 c N 4.594 123.151 118.600 -0.071 0.000 2.391 204 c HA 0.965 5.536 4.570 0.002 0.000 0.339 204 c C 0.386 174.421 174.090 -0.092 0.000 1.205 204 c CA -0.792 55.486 56.329 -0.085 0.000 1.937 204 c CB -0.597 41.878 42.510 -0.058 0.000 2.341 204 c HN 1.187 nan 8.230 nan 0.000 0.516 205 c N 0.372 118.909 118.600 -0.104 0.000 3.275 205 c HA 0.645 5.217 4.570 0.002 0.000 0.345 205 c C -0.363 173.690 174.090 -0.062 0.000 1.257 205 c CA -0.572 55.706 56.329 -0.084 0.000 1.203 205 c CB 0.219 42.665 42.510 -0.106 0.000 1.492 205 c HN 0.806 nan 8.230 nan 0.000 0.484 206 S N 1.182 116.864 115.700 -0.029 0.000 2.568 206 S HA 0.434 4.906 4.470 0.002 0.000 0.282 206 S C -0.253 174.362 174.600 0.025 0.000 1.338 206 S CA 0.222 58.431 58.200 0.015 0.000 1.045 206 S CB 0.357 63.567 63.200 0.016 0.000 0.873 206 S HN 0.862 nan 8.310 nan 0.000 0.516 207 E N 1.252 121.511 120.200 0.100 0.000 2.290 207 E HA 0.422 4.773 4.350 0.002 0.000 0.274 207 E C -1.520 175.225 176.600 0.242 0.000 0.889 207 E CA -0.665 55.816 56.400 0.135 0.000 0.760 207 E CB 1.074 30.803 29.700 0.049 0.000 1.206 207 E HN 0.449 nan 8.360 nan 0.000 0.419 208 M N 4.659 124.392 119.600 0.221 0.000 2.044 208 M HA 0.320 4.801 4.480 0.002 0.000 0.333 208 M C -1.548 174.955 176.300 0.338 0.000 1.004 208 M CA -0.372 55.095 55.300 0.279 0.000 0.954 208 M CB 1.052 33.769 32.600 0.195 0.000 1.468 208 M HN 0.243 nan 8.290 nan 0.000 0.414 209 D N 6.434 127.068 120.400 0.389 0.000 2.435 209 D HA 0.150 4.791 4.640 0.002 0.000 0.230 209 D C 1.198 177.767 176.300 0.450 0.000 1.215 209 D CA 0.252 54.484 54.000 0.388 0.000 0.947 209 D CB 0.347 41.347 40.800 0.335 0.000 1.048 209 D HN 0.730 nan 8.370 nan 0.000 0.512 210 I N 0.435 121.255 120.570 0.417 0.000 2.361 210 I HA -0.101 4.071 4.170 0.002 0.000 0.251 210 I C 0.950 177.467 176.117 0.667 0.000 1.133 210 I CA 0.915 62.489 61.300 0.457 0.000 1.413 210 I CB 0.294 38.451 38.000 0.262 0.000 1.073 210 I HN 0.349 nan 8.210 nan 0.000 0.424 211 W N 1.732 123.245 121.300 0.354 0.000 3.326 211 W HA 0.368 5.024 4.660 -0.006 0.000 0.333 211 W C -1.499 175.262 176.519 0.404 0.000 1.108 211 W CA -0.521 57.084 57.345 0.432 0.000 1.245 211 W CB 1.550 31.310 29.460 0.501 0.000 1.331 211 W HN -0.133 nan 8.180 nan 0.000 0.464 212 E N 3.961 124.155 120.200 -0.009 0.000 2.283 212 E HA 0.658 5.009 4.350 0.002 0.000 0.258 212 E C -0.739 175.651 176.600 -0.351 0.000 0.893 212 E CA -0.314 56.091 56.400 0.008 0.000 0.798 212 E CB 1.999 31.864 29.700 0.275 0.000 1.242 212 E HN 0.435 nan 8.360 nan 0.000 0.414 213 A N 3.245 125.827 122.820 -0.396 0.000 2.601 213 A HA 0.677 4.999 4.320 0.002 0.000 0.291 213 A C -1.518 175.951 177.584 -0.193 0.000 1.075 213 A CA -0.951 50.830 52.037 -0.427 0.000 0.671 213 A CB 1.468 19.970 19.000 -0.831 0.000 1.277 213 A HN 0.659 nan 8.150 nan 0.000 0.417 214 N N -1.132 117.468 118.700 -0.166 0.000 3.157 214 N HA 0.370 5.111 4.740 0.002 0.000 0.291 214 N C -0.084 175.406 175.510 -0.033 0.000 1.515 214 N CA -0.236 52.752 53.050 -0.103 0.000 0.807 214 N CB 0.165 38.532 38.487 -0.200 0.000 1.672 214 N HN 0.495 nan 8.380 nan 0.000 0.592 215 N N -1.601 117.084 118.700 -0.024 0.000 2.571 215 N HA -0.066 4.675 4.740 0.002 0.000 0.189 215 N C 0.012 175.504 175.510 -0.031 0.000 1.154 215 N CA 0.814 53.873 53.050 0.015 0.000 0.907 215 N CB -0.015 38.481 38.487 0.016 0.000 0.977 215 N HN 0.740 nan 8.380 nan 0.000 0.449 216 D N -0.987 119.359 120.400 -0.090 0.000 2.380 216 D HA 0.352 4.994 4.640 0.002 0.000 0.212 216 D C -0.266 175.948 176.300 -0.143 0.000 1.021 216 D CA 0.377 54.301 54.000 -0.127 0.000 0.884 216 D CB 0.447 41.136 40.800 -0.184 0.000 1.001 216 D HN 0.320 nan 8.370 nan 0.000 0.506 217 A N -0.513 122.219 122.820 -0.147 0.000 2.605 217 A HA 0.771 5.093 4.320 0.002 0.000 0.294 217 A C -1.624 175.867 177.584 -0.155 0.000 1.062 217 A CA -0.234 51.717 52.037 -0.144 0.000 0.682 217 A CB 1.358 20.208 19.000 -0.250 0.000 1.278 217 A HN 0.245 nan 8.150 nan 0.000 0.410 218 A N -0.088 122.676 122.820 -0.093 0.000 2.539 218 A HA 1.040 5.362 4.320 0.002 0.000 0.296 218 A C -0.452 177.135 177.584 0.005 0.000 1.073 218 A CA 0.003 51.912 52.037 -0.214 0.000 0.700 218 A CB 1.460 20.240 19.000 -0.368 0.000 1.296 218 A HN 2.646 nan 8.150 nan 0.000 0.405 219 A N 0.615 123.445 122.820 0.015 0.000 2.486 219 A HA 0.847 5.169 4.320 0.002 0.000 0.300 219 A C -1.001 176.800 177.584 0.363 0.000 1.048 219 A CA -0.518 51.651 52.037 0.220 0.000 0.696 219 A CB 0.858 19.991 19.000 0.222 0.000 1.278 219 A HN 1.899 nan 8.150 nan 0.000 0.405 220 F N -0.299 119.824 119.950 0.288 0.000 2.495 220 F HA 0.893 5.419 4.527 -0.002 0.000 0.327 220 F C -0.386 175.564 175.800 0.251 0.000 1.103 220 F CA -0.883 57.292 58.000 0.292 0.000 0.949 220 F CB 2.114 41.297 39.000 0.306 0.000 1.142 220 F HN 0.313 nan 8.300 nan 0.000 0.457 221 T N 4.074 118.809 114.554 0.302 0.000 3.355 221 T HA 0.324 4.676 4.350 0.002 0.000 0.324 221 T C -3.132 171.660 174.700 0.154 0.000 0.932 221 T CA -1.042 61.126 62.100 0.114 0.000 1.032 221 T CB 1.738 70.654 68.868 0.079 0.000 1.027 221 T HN 0.408 nan 8.240 nan 0.000 0.456 222 P HA 0.245 nan 4.420 nan 0.000 0.276 222 P C -0.825 176.553 177.300 0.130 0.000 1.230 222 P CA -0.298 62.957 63.100 0.258 0.000 0.776 222 P CB 0.539 32.484 31.700 0.409 0.000 0.888 223 H N 3.420 122.650 119.070 0.266 0.000 2.866 223 H HA 0.277 4.835 4.556 0.004 0.000 0.287 223 H C -2.255 173.154 175.328 0.134 0.000 1.106 223 H CA -1.726 54.451 56.048 0.216 0.000 1.396 223 H CB 1.597 31.428 29.762 0.115 0.000 1.469 223 H HN 0.329 nan 8.280 nan 0.000 0.500 224 P HA 0.168 nan 4.420 nan 0.000 0.277 224 P C -0.166 177.163 177.300 0.048 0.000 1.240 224 P CA -0.277 62.849 63.100 0.044 0.000 0.798 224 P CB 1.241 32.867 31.700 -0.123 0.000 0.979 225 c N 0.913 119.523 118.600 0.017 0.000 2.707 225 c HA 0.394 4.966 4.570 0.002 0.000 0.313 225 c C 2.108 176.192 174.090 -0.009 0.000 1.209 225 c CA -0.032 56.300 56.329 0.005 0.000 1.635 225 c CB 1.339 43.846 42.510 -0.006 0.000 2.206 225 c HN 0.695 nan 8.230 nan 0.000 0.485 226 T N -1.896 112.654 114.554 -0.008 0.000 3.035 226 T HA -0.049 4.302 4.350 0.002 0.000 0.268 226 T C 0.855 175.548 174.700 -0.012 0.000 1.109 226 T CA 1.381 63.475 62.100 -0.009 0.000 1.119 226 T CB -0.212 68.655 68.868 -0.002 0.000 0.900 226 T HN 0.728 nan 8.240 nan 0.000 0.503 227 T N 1.221 115.767 114.554 -0.014 0.000 2.753 227 T HA 0.396 4.748 4.350 0.002 0.000 0.309 227 T C -0.528 174.161 174.700 -0.018 0.000 1.043 227 T CA -0.170 61.920 62.100 -0.015 0.000 0.964 227 T CB 0.581 69.438 68.868 -0.018 0.000 1.206 227 T HN 0.283 nan 8.240 nan 0.000 0.528 228 T N 1.518 116.061 114.554 -0.018 0.000 3.089 228 T HA 0.623 4.974 4.350 0.002 0.000 0.340 228 T C -0.087 174.599 174.700 -0.023 0.000 1.008 228 T CA 0.120 62.208 62.100 -0.021 0.000 1.096 228 T CB 0.300 69.156 68.868 -0.020 0.000 1.024 228 T HN 1.223 nan 8.240 nan 0.000 0.477 229 G N 2.440 111.223 108.800 -0.029 0.000 2.685 229 G HA2 -0.091 3.871 3.960 0.002 0.000 0.387 229 G HA3 -0.091 3.871 3.960 0.002 0.000 0.387 229 G C -0.760 174.124 174.900 -0.028 0.000 1.324 229 G CA -0.976 44.106 45.100 -0.030 0.000 0.878 229 G HN 0.729 nan 8.290 nan 0.000 0.527 230 Q N 0.506 120.295 119.800 -0.018 0.000 2.286 230 Q HA 0.472 4.814 4.340 0.002 0.000 0.267 230 Q C -0.559 175.452 176.000 0.018 0.000 1.028 230 Q CA 0.825 56.621 55.803 -0.013 0.000 0.901 230 Q CB 0.146 28.893 28.738 0.014 0.000 1.183 230 Q HN 0.617 nan 8.270 nan 0.000 0.392 231 T N 5.621 120.168 114.554 -0.012 0.000 2.881 231 T HA 0.318 4.670 4.350 0.002 0.000 0.291 231 T C -0.383 174.297 174.700 -0.033 0.000 0.990 231 T CA -0.594 61.501 62.100 -0.009 0.000 0.976 231 T CB 1.133 69.992 68.868 -0.014 0.000 0.970 231 T HN 0.562 nan 8.240 nan 0.000 0.438 232 R N 2.086 122.552 120.500 -0.058 0.000 2.389 232 R HA 0.504 4.846 4.340 0.002 0.000 0.295 232 R C 0.003 176.278 176.300 -0.042 0.000 1.075 232 R CA -0.385 55.656 56.100 -0.099 0.000 1.005 232 R CB -0.008 30.139 30.300 -0.254 0.000 0.987 232 R HN 0.864 nan 8.270 nan 0.000 0.452 233 c N 1.068 119.681 118.600 0.022 0.000 2.667 233 c HA 0.853 5.425 4.570 0.002 0.000 0.323 233 c C -0.236 173.950 174.090 0.160 0.000 1.214 233 c CA -0.838 55.527 56.329 0.059 0.000 1.721 233 c CB 1.606 44.128 42.510 0.020 0.000 2.275 233 c HN 0.750 nan 8.230 nan 0.000 0.491 234 S N 0.475 116.248 115.700 0.122 0.000 2.569 234 S HA 0.797 5.268 4.470 0.002 0.000 0.280 234 S C 0.345 174.960 174.600 0.025 0.000 1.111 234 S CA 1.198 59.459 58.200 0.102 0.000 0.887 234 S CB 1.101 64.388 63.200 0.146 0.000 1.095 234 S HN 2.947 nan 8.310 nan 0.000 0.476 235 G N 3.820 112.613 108.800 -0.012 0.000 2.582 235 G HA2 -0.342 3.620 3.960 0.002 0.000 0.288 235 G HA3 -0.342 3.620 3.960 0.002 0.000 0.288 235 G C 0.204 175.089 174.900 -0.025 0.000 1.247 235 G CA 1.028 46.114 45.100 -0.023 0.000 0.972 235 G HN 1.029 nan 8.290 nan 0.000 0.557 236 D N 0.255 120.640 120.400 -0.025 0.000 2.350 236 D HA 0.082 4.723 4.640 0.002 0.000 0.216 236 D C 1.458 177.734 176.300 -0.040 0.000 0.968 236 D CA 1.202 55.181 54.000 -0.035 0.000 0.894 236 D CB -0.033 40.748 40.800 -0.031 0.000 0.909 236 D HN 0.343 nan 8.370 nan 0.000 0.520 237 D N -0.016 120.369 120.400 -0.025 0.000 2.178 237 D HA -0.101 4.540 4.640 0.002 0.000 0.201 237 D C 1.505 177.782 176.300 -0.037 0.000 0.980 237 D CA 0.659 54.644 54.000 -0.025 0.000 0.842 237 D CB -0.279 40.518 40.800 -0.006 0.000 0.948 237 D HN 0.348 nan 8.370 nan 0.000 0.472 238 c N 1.000 119.581 118.600 -0.032 0.000 2.468 238 c HA 0.289 4.861 4.570 0.002 0.000 0.277 238 c C 1.394 175.444 174.090 -0.067 0.000 1.400 238 c CA -0.662 55.643 56.329 -0.040 0.000 1.770 238 c CB -1.074 41.421 42.510 -0.025 0.000 1.905 238 c HN 0.249 nan 8.230 nan 0.000 0.519 239 A N 1.824 124.597 122.820 -0.078 0.000 2.548 239 A HA 0.194 4.516 4.320 0.002 0.000 0.247 239 A C 0.400 177.893 177.584 -0.152 0.000 1.067 239 A CA 0.279 52.252 52.037 -0.106 0.000 0.757 239 A CB 0.065 19.000 19.000 -0.108 0.000 0.996 239 A HN 0.624 nan 8.150 nan 0.000 0.504 240 R N 2.893 123.300 120.500 -0.155 0.000 2.537 240 R HA -0.038 4.303 4.340 0.002 0.000 0.281 240 R C 0.437 176.526 176.300 -0.351 0.000 0.988 240 R CA 0.637 56.620 56.100 -0.195 0.000 1.077 240 R CB 0.015 30.225 30.300 -0.149 0.000 0.932 240 R HN 0.988 nan 8.270 nan 0.000 0.409 241 N N -0.268 118.180 118.700 -0.420 0.000 1.710 241 N HA -0.260 4.481 4.740 0.002 0.000 0.213 241 N C 1.283 176.209 175.510 -0.973 0.000 1.023 241 N CA 2.692 55.226 53.050 -0.861 0.000 4.075 241 N CB -1.339 36.247 38.487 -1.501 0.000 0.686 241 N HN 0.747 nan 8.380 nan 0.000 0.276 242 T N -1.876 112.202 114.554 -0.793 0.000 3.043 242 T HA 0.297 4.648 4.350 0.002 0.000 0.263 242 T C 1.373 175.939 174.700 -0.224 0.000 1.094 242 T CA 1.295 63.095 62.100 -0.499 0.000 1.127 242 T CB -0.261 68.412 68.868 -0.325 0.000 0.905 242 T HN 0.550 nan 8.240 nan 0.000 0.490 243 G N 1.233 109.912 108.800 -0.201 0.000 2.928 243 G HA2 0.447 4.408 3.960 0.002 0.000 0.163 243 G HA3 0.447 4.408 3.960 0.002 0.000 0.163 243 G C 0.883 175.737 174.900 -0.078 0.000 1.573 243 G CA -0.430 44.605 45.100 -0.109 0.000 1.084 243 G HN 0.331 nan 8.290 nan 0.000 0.569 244 L N -0.751 120.438 121.223 -0.057 0.000 2.217 244 L HA 0.110 4.451 4.340 0.002 0.000 0.211 244 L C 0.559 177.411 176.870 -0.030 0.000 1.107 244 L CA 0.247 55.066 54.840 -0.035 0.000 0.783 244 L CB -0.281 41.760 42.059 -0.030 0.000 0.919 244 L HN 0.147 nan 8.230 nan 0.000 0.442 245 c N -0.422 118.149 118.600 -0.047 0.000 2.561 245 c HA 0.277 4.849 4.570 0.002 0.000 0.319 245 c C 0.188 174.274 174.090 -0.008 0.000 1.198 245 c CA -1.174 55.142 56.329 -0.020 0.000 1.665 245 c CB 1.706 44.193 42.510 -0.038 0.000 2.258 245 c HN 0.217 nan 8.230 nan 0.000 0.493 246 D N 1.048 121.501 120.400 0.088 0.000 2.402 246 D HA 0.281 4.922 4.640 0.002 0.000 0.235 246 D C 1.132 177.588 176.300 0.259 0.000 1.226 246 D CA 0.164 54.274 54.000 0.182 0.000 0.918 246 D CB 0.601 41.569 40.800 0.280 0.000 1.043 246 D HN 0.753 nan 8.370 nan 0.000 0.506 247 G N 3.082 111.947 108.800 0.108 0.000 2.464 247 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 247 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 247 G C 1.157 176.181 174.900 0.206 0.000 1.138 247 G CA 0.063 45.207 45.100 0.072 0.000 0.793 247 G HN 0.412 nan 8.290 nan 0.000 0.539 248 D N 0.570 121.102 120.400 0.221 0.000 2.137 248 D HA 0.191 4.833 4.640 0.002 0.000 0.202 248 D C 1.802 178.187 176.300 0.142 0.000 0.970 248 D CA 1.224 55.344 54.000 0.200 0.000 0.837 248 D CB -0.234 40.712 40.800 0.243 0.000 0.981 248 D HN 0.453 nan 8.370 nan 0.000 0.475 249 G N -0.192 108.644 108.800 0.060 0.000 2.860 249 G HA2 -0.260 3.701 3.960 0.002 0.000 0.553 249 G HA3 -0.260 3.701 3.960 0.002 0.000 0.553 249 G C -0.179 174.620 174.900 -0.168 0.000 1.439 249 G CA -0.347 44.551 45.100 -0.336 0.000 0.879 249 G HN 0.486 nan 8.290 nan 0.000 0.545 250 c N 2.626 121.019 118.600 -0.345 0.000 2.176 250 c HA 0.606 5.177 4.570 0.002 0.000 0.329 250 c C 0.312 174.282 174.090 -0.199 0.000 1.113 250 c CA -0.433 55.626 56.329 -0.450 0.000 1.562 250 c CB -1.593 40.220 42.510 -1.162 0.000 2.040 250 c HN 0.817 nan 8.230 nan 0.000 0.460 251 D N 3.132 123.495 120.400 -0.062 0.000 2.210 251 D HA 0.248 4.889 4.640 0.002 0.000 0.249 251 D C -0.891 175.441 176.300 0.052 0.000 1.062 251 D CA -0.464 53.536 54.000 -0.001 0.000 0.891 251 D CB 1.267 42.111 40.800 0.073 0.000 1.186 251 D HN 0.416 nan 8.370 nan 0.000 0.432 252 F N 2.124 121.896 119.950 -0.296 0.000 2.366 252 F HA 0.260 4.805 4.527 0.029 0.000 0.366 252 F C -0.737 174.982 175.800 -0.136 0.000 1.096 252 F CA -1.029 56.783 58.000 -0.314 0.000 1.060 252 F CB 0.861 39.338 39.000 -0.872 0.000 1.282 252 F HN 0.274 nan 8.300 nan 0.000 0.450 253 N N 3.252 122.022 118.700 0.116 0.000 2.443 253 N HA 0.176 4.917 4.740 0.002 0.000 0.269 253 N C 0.387 176.012 175.510 0.192 0.000 0.985 253 N CA -0.115 53.072 53.050 0.229 0.000 0.921 253 N CB 1.881 40.458 38.487 0.150 0.000 1.195 253 N HN 0.507 nan 8.380 nan 0.000 0.492 254 S N 2.702 118.638 115.700 0.394 0.000 2.370 254 S HA -0.128 4.343 4.470 0.002 0.000 0.226 254 S C 1.382 176.110 174.600 0.213 0.000 1.033 254 S CA 0.956 59.368 58.200 0.353 0.000 1.011 254 S CB -0.370 63.113 63.200 0.471 0.000 0.852 254 S HN 0.665 nan 8.310 nan 0.000 0.457 255 F N 2.207 122.220 119.950 0.106 0.000 2.084 255 F HA -0.035 4.492 4.527 0.001 0.000 0.296 255 F C 2.481 178.282 175.800 0.003 0.000 1.111 255 F CA 1.543 59.573 58.000 0.050 0.000 1.224 255 F CB -0.330 38.688 39.000 0.030 0.000 0.991 255 F HN -0.010 nan 8.300 nan 0.000 0.471 256 R N -0.438 120.236 120.500 0.290 0.000 2.127 256 R HA -0.177 4.164 4.340 0.002 0.000 0.238 256 R C 1.602 177.943 176.300 0.068 0.000 1.134 256 R CA 1.475 57.639 56.100 0.106 0.000 0.975 256 R CB -0.143 30.178 30.300 0.036 0.000 0.865 256 R HN 0.203 nan 8.270 nan 0.000 0.447 257 M N -0.584 119.027 119.600 0.018 0.000 2.563 257 M HA 0.197 4.678 4.480 0.002 0.000 0.231 257 M C 0.887 177.181 176.300 -0.009 0.000 1.136 257 M CA 0.661 55.947 55.300 -0.025 0.000 1.026 257 M CB 0.328 32.689 32.600 -0.399 0.000 1.597 257 M HN 0.448 nan 8.290 nan 0.000 0.495 258 G N 0.558 109.334 108.800 -0.039 0.000 2.148 258 G HA2 -0.168 3.793 3.960 0.002 0.000 0.203 258 G HA3 -0.168 3.793 3.960 0.002 0.000 0.203 258 G C -0.249 174.583 174.900 -0.114 0.000 0.993 258 G CA 0.004 45.056 45.100 -0.081 0.000 0.661 258 G HN 0.433 nan 8.290 nan 0.000 0.518 259 D N 0.314 120.649 120.400 -0.108 0.000 2.454 259 D HA 0.437 5.078 4.640 0.002 0.000 0.247 259 D C 1.113 177.346 176.300 -0.112 0.000 1.129 259 D CA -0.561 53.398 54.000 -0.069 0.000 0.877 259 D CB 0.581 41.388 40.800 0.011 0.000 1.082 259 D HN 0.244 nan 8.370 nan 0.000 0.537 260 K N 0.932 121.182 120.400 -0.250 0.000 2.404 260 K HA 0.064 4.385 4.320 0.002 0.000 0.194 260 K C 0.970 177.571 176.600 0.002 0.000 1.023 260 K CA 0.414 56.463 56.287 -0.397 0.000 1.094 260 K CB 0.592 32.696 32.500 -0.662 0.000 0.841 260 K HN 0.351 nan 8.250 nan 0.000 0.523 261 T N -2.539 112.047 114.554 0.053 0.000 3.200 261 T HA 0.116 4.467 4.350 0.002 0.000 0.284 261 T C 0.851 175.619 174.700 0.112 0.000 1.009 261 T CA -0.531 61.615 62.100 0.077 0.000 0.907 261 T CB -0.237 68.655 68.868 0.040 0.000 1.120 261 T HN 0.048 nan 8.240 nan 0.000 0.534 262 F N 1.829 121.785 119.950 0.009 0.000 2.179 262 F HA 0.550 5.076 4.527 -0.001 0.000 0.292 262 F C 0.295 176.057 175.800 -0.065 0.000 1.089 262 F CA -0.288 57.705 58.000 -0.013 0.000 1.295 262 F CB 0.256 39.273 39.000 0.028 0.000 1.041 262 F HN 0.207 nan 8.300 nan 0.000 0.487 263 L N 0.767 121.933 121.223 -0.096 0.000 2.409 263 L HA 0.711 5.052 4.340 0.002 0.000 0.272 263 L C -0.508 176.309 176.870 -0.088 0.000 0.980 263 L CA 0.175 54.859 54.840 -0.260 0.000 0.826 263 L CB 1.449 43.431 42.059 -0.130 0.000 1.268 263 L HN 0.355 nan 8.230 nan 0.000 0.407 264 G N 3.019 111.734 108.800 -0.142 0.000 2.359 264 G HA2 0.049 4.010 3.960 0.002 0.000 0.293 264 G HA3 0.049 4.010 3.960 0.002 0.000 0.293 264 G C -1.736 173.119 174.900 -0.076 0.000 1.300 264 G CA -1.141 43.919 45.100 -0.066 0.000 0.888 264 G HN 0.519 nan 8.290 nan 0.000 0.541 265 K N 0.555 120.930 120.400 -0.042 0.000 2.430 265 K HA 0.370 4.692 4.320 0.002 0.000 0.280 265 K C 1.310 177.883 176.600 -0.046 0.000 1.063 265 K CA 1.241 57.506 56.287 -0.037 0.000 1.071 265 K CB 0.498 32.984 32.500 -0.023 0.000 0.899 265 K HN 2.026 nan 8.250 nan 0.000 0.473 266 G N 2.547 111.312 108.800 -0.059 0.000 2.162 266 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 266 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 266 G C 0.288 175.141 174.900 -0.079 0.000 0.976 266 G CA -0.003 45.062 45.100 -0.058 0.000 0.655 266 G HN 0.393 nan 8.290 nan 0.000 0.533 267 M N -0.477 119.054 119.600 -0.115 0.000 2.116 267 M HA 0.404 4.885 4.480 0.002 0.000 0.235 267 M C 2.087 178.254 176.300 -0.223 0.000 1.193 267 M CA 0.438 55.652 55.300 -0.143 0.000 0.959 267 M CB -0.967 31.543 32.600 -0.150 0.000 1.313 267 M HN 0.001 nan 8.290 nan 0.000 0.530 268 T N 0.622 115.009 114.554 -0.279 0.000 2.684 268 T HA -0.022 4.329 4.350 0.002 0.000 0.267 268 T C 0.725 175.126 174.700 -0.499 0.000 1.036 268 T CA 1.014 62.918 62.100 -0.326 0.000 1.148 268 T CB -0.125 68.572 68.868 -0.286 0.000 0.863 268 T HN 0.376 nan 8.240 nan 0.000 0.436 269 V N 3.086 122.509 119.914 -0.818 0.000 2.353 269 V HA 0.240 4.361 4.120 0.002 0.000 0.264 269 V C -0.274 175.436 176.094 -0.640 0.000 1.049 269 V CA -0.973 60.789 62.300 -0.897 0.000 0.896 269 V CB 0.974 31.977 31.823 -1.367 0.000 1.025 269 V HN 0.282 nan 8.190 nan 0.000 0.475 270 D N 4.031 124.166 120.400 -0.441 0.000 2.393 270 D HA 0.096 4.738 4.640 0.002 0.000 0.232 270 D C 1.469 177.702 176.300 -0.111 0.000 1.192 270 D CA -0.083 53.782 54.000 -0.224 0.000 0.882 270 D CB 1.413 42.134 40.800 -0.131 0.000 1.038 270 D HN 0.646 nan 8.370 nan 0.000 0.499 271 T N -0.375 114.143 114.554 -0.060 0.000 3.163 271 T HA -0.110 4.241 4.350 0.002 0.000 0.260 271 T C 1.593 176.367 174.700 0.122 0.000 1.156 271 T CA 0.662 62.843 62.100 0.136 0.000 1.072 271 T CB -0.258 68.685 68.868 0.126 0.000 0.937 271 T HN 0.248 nan 8.240 nan 0.000 0.528 272 S N 0.039 115.770 115.700 0.053 0.000 2.562 272 S HA 0.212 4.683 4.470 0.002 0.000 0.221 272 S C 0.625 175.255 174.600 0.050 0.000 0.975 272 S CA -0.332 57.891 58.200 0.038 0.000 0.918 272 S CB -0.070 63.135 63.200 0.009 0.000 0.772 272 S HN 0.295 nan 8.310 nan 0.000 0.531 273 K N 1.196 121.649 120.400 0.088 0.000 2.444 273 K HA 0.567 4.888 4.320 0.002 0.000 0.252 273 K C -3.314 173.378 176.600 0.153 0.000 0.993 273 K CA -2.438 53.900 56.287 0.085 0.000 0.847 273 K CB 1.094 33.629 32.500 0.059 0.000 1.340 273 K HN -0.073 nan 8.250 nan 0.000 0.446 274 P HA 0.162 nan 4.420 nan 0.000 0.269 274 P C -0.829 176.541 177.300 0.116 0.000 1.215 274 P CA 0.070 63.169 63.100 -0.001 0.000 0.780 274 P CB 0.217 31.894 31.700 -0.037 0.000 0.898 275 F N -2.378 117.526 119.950 -0.077 0.000 2.745 275 F HA 0.664 5.192 4.527 0.002 0.000 0.316 275 F C -0.973 174.721 175.800 -0.177 0.000 1.155 275 F CA -1.000 56.939 58.000 -0.101 0.000 0.937 275 F CB 0.604 39.553 39.000 -0.086 0.000 1.361 275 F HN -0.019 nan 8.300 nan 0.000 0.472 276 T N 1.618 116.189 114.554 0.029 0.000 2.829 276 T HA 0.645 4.996 4.350 0.002 0.000 0.282 276 T C -0.987 173.579 174.700 -0.223 0.000 0.990 276 T CA -0.565 61.411 62.100 -0.206 0.000 1.028 276 T CB 1.646 70.422 68.868 -0.153 0.000 0.951 276 T HN 0.554 nan 8.240 nan 0.000 0.460 277 V N 3.940 123.474 119.914 -0.634 0.000 2.407 277 V HA 0.411 4.532 4.120 0.002 0.000 0.291 277 V C -0.256 175.476 176.094 -0.602 0.000 1.018 277 V CA -0.772 61.097 62.300 -0.717 0.000 0.842 277 V CB 1.622 32.715 31.823 -1.216 0.000 0.996 277 V HN 0.699 nan 8.190 nan 0.000 0.426 278 V N 3.989 123.582 119.914 -0.536 0.000 2.435 278 V HA 0.609 4.730 4.120 0.002 0.000 0.290 278 V C 0.219 176.092 176.094 -0.369 0.000 1.030 278 V CA -0.180 61.877 62.300 -0.406 0.000 0.881 278 V CB 2.016 33.496 31.823 -0.571 0.000 0.983 278 V HN 0.920 nan 8.190 nan 0.000 0.445 279 T N 5.188 119.624 114.554 -0.197 0.000 2.881 279 T HA 0.486 4.837 4.350 0.002 0.000 0.291 279 T C -0.710 173.769 174.700 -0.368 0.000 0.990 279 T CA -0.583 61.311 62.100 -0.343 0.000 0.976 279 T CB 1.287 70.008 68.868 -0.245 0.000 0.970 279 T HN 0.700 nan 8.240 nan 0.000 0.438 280 Q N 2.018 121.543 119.800 -0.459 0.000 2.337 280 Q HA 0.544 4.885 4.340 0.002 0.000 0.266 280 Q C -1.229 174.519 176.000 -0.420 0.000 1.023 280 Q CA -0.704 54.933 55.803 -0.277 0.000 0.829 280 Q CB 2.056 30.736 28.738 -0.097 0.000 1.306 280 Q HN 0.594 nan 8.270 nan 0.000 0.449 281 F N 2.540 122.540 119.950 0.082 0.000 2.307 281 F HA 0.306 4.846 4.527 0.021 0.000 0.369 281 F C -0.720 175.126 175.800 0.076 0.000 1.076 281 F CA -0.776 57.276 58.000 0.087 0.000 1.149 281 F CB 0.576 39.634 39.000 0.096 0.000 1.410 281 F HN 0.269 nan 8.300 nan 0.000 0.481 282 L N 2.459 123.786 121.223 0.174 0.000 2.350 282 L HA 0.510 4.852 4.340 0.002 0.000 0.275 282 L C 0.696 177.643 176.870 0.129 0.000 1.099 282 L CA -0.164 54.751 54.840 0.126 0.000 0.808 282 L CB 1.282 43.387 42.059 0.077 0.000 1.149 282 L HN 0.569 nan 8.230 nan 0.000 0.442 283 T N -1.966 112.651 114.554 0.105 0.000 2.952 283 T HA 0.317 4.668 4.350 0.002 0.000 0.286 283 T C 0.980 175.722 174.700 0.070 0.000 1.024 283 T CA -0.577 61.576 62.100 0.089 0.000 1.029 283 T CB 0.892 69.807 68.868 0.077 0.000 1.094 283 T HN 0.565 nan 8.240 nan 0.000 0.515 284 N N 1.015 119.752 118.700 0.062 0.000 2.223 284 N HA -0.122 4.620 4.740 0.002 0.000 0.185 284 N C 0.741 176.277 175.510 0.043 0.000 1.016 284 N CA 1.411 54.492 53.050 0.052 0.000 0.863 284 N CB -0.423 38.092 38.487 0.047 0.000 0.983 284 N HN 0.843 nan 8.380 nan 0.000 0.429 285 D N -1.746 118.679 120.400 0.042 0.000 2.501 285 D HA 0.083 4.724 4.640 0.002 0.000 0.224 285 D C -0.427 175.894 176.300 0.036 0.000 1.202 285 D CA -0.704 53.317 54.000 0.035 0.000 0.829 285 D CB -0.582 40.235 40.800 0.030 0.000 1.023 285 D HN -0.052 nan 8.370 nan 0.000 0.499 286 N N 0.479 119.205 118.700 0.043 0.000 2.708 286 N HA -0.156 4.586 4.740 0.002 0.000 0.249 286 N C -0.458 175.078 175.510 0.043 0.000 1.097 286 N CA 1.620 54.697 53.050 0.045 0.000 0.710 286 N CB -1.959 36.550 38.487 0.037 0.000 1.032 286 N HN 0.711 nan 8.380 nan 0.000 0.551 287 T N -4.696 109.884 114.554 0.043 0.000 2.930 287 T HA 0.566 4.917 4.350 0.002 0.000 0.290 287 T C 1.135 175.861 174.700 0.044 0.000 1.052 287 T CA -0.131 61.992 62.100 0.039 0.000 1.017 287 T CB 1.886 70.772 68.868 0.031 0.000 1.137 287 T HN 0.070 nan 8.240 nan 0.000 0.511 288 S N -0.689 115.035 115.700 0.039 0.000 2.650 288 S HA 0.028 4.500 4.470 0.002 0.000 0.219 288 S C 1.421 176.039 174.600 0.029 0.000 0.960 288 S CA 0.511 58.734 58.200 0.038 0.000 0.925 288 S CB -1.046 62.175 63.200 0.035 0.000 0.775 288 S HN 1.007 nan 8.310 nan 0.000 0.525 289 T N -2.822 111.749 114.554 0.027 0.000 3.010 289 T HA 0.420 4.771 4.350 0.002 0.000 0.257 289 T C 1.065 175.780 174.700 0.026 0.000 1.020 289 T CA 0.151 62.264 62.100 0.022 0.000 0.938 289 T CB -0.087 68.791 68.868 0.017 0.000 1.049 289 T HN 0.372 nan 8.240 nan 0.000 0.522 290 G N 1.246 110.066 108.800 0.033 0.000 2.684 290 G HA2 0.421 4.383 3.960 0.002 0.000 0.255 290 G HA3 0.421 4.383 3.960 0.002 0.000 0.255 290 G C -0.456 174.470 174.900 0.043 0.000 1.219 290 G CA -0.412 44.711 45.100 0.038 0.000 0.901 290 G HN 0.292 nan 8.290 nan 0.000 0.548 291 T N 0.798 115.380 114.554 0.047 0.000 2.780 291 T HA 0.215 4.566 4.350 0.002 0.000 0.294 291 T C 0.428 175.173 174.700 0.075 0.000 0.949 291 T CA -0.325 61.807 62.100 0.053 0.000 1.074 291 T CB 1.209 70.105 68.868 0.047 0.000 0.910 291 T HN 0.416 nan 8.240 nan 0.000 0.501 292 L N 4.650 125.927 121.223 0.090 0.000 2.667 292 L HA 0.053 4.395 4.340 0.002 0.000 0.278 292 L C 1.190 178.140 176.870 0.134 0.000 1.217 292 L CA 0.998 55.916 54.840 0.131 0.000 0.935 292 L CB 0.277 42.429 42.059 0.156 0.000 1.193 292 L HN 0.795 nan 8.230 nan 0.000 0.493 293 S N 2.006 117.786 115.700 0.133 0.000 2.593 293 S HA 0.321 4.793 4.470 0.002 0.000 0.235 293 S C 0.343 175.018 174.600 0.124 0.000 1.059 293 S CA -0.234 58.038 58.200 0.120 0.000 0.953 293 S CB 0.158 63.413 63.200 0.090 0.000 0.897 293 S HN 0.696 nan 8.310 nan 0.000 0.507 294 E N 0.153 120.429 120.200 0.125 0.000 2.352 294 E HA 0.540 4.891 4.350 0.002 0.000 0.280 294 E C -1.960 174.696 176.600 0.093 0.000 0.930 294 E CA -0.675 55.783 56.400 0.096 0.000 0.765 294 E CB 1.873 31.605 29.700 0.054 0.000 1.219 294 E HN 0.327 nan 8.360 nan 0.000 0.434 295 I N 4.034 124.648 120.570 0.073 0.000 2.382 295 I HA 0.432 4.603 4.170 0.002 0.000 0.285 295 I C 0.001 176.074 176.117 -0.073 0.000 1.007 295 I CA -0.584 60.710 61.300 -0.009 0.000 1.142 295 I CB 1.297 39.376 38.000 0.132 0.000 1.289 295 I HN 0.279 nan 8.210 nan 0.000 0.453 296 R N 4.261 124.643 120.500 -0.198 0.000 2.598 296 R HA 0.715 5.057 4.340 0.002 0.000 0.279 296 R C -0.465 175.593 176.300 -0.404 0.000 0.984 296 R CA -1.017 54.946 56.100 -0.228 0.000 0.999 296 R CB 1.760 31.965 30.300 -0.158 0.000 1.114 296 R HN 0.385 nan 8.270 nan 0.000 0.493 297 R N 2.082 122.319 120.500 -0.438 0.000 2.532 297 R HA 0.450 4.791 4.340 0.002 0.000 0.297 297 R C -1.562 174.448 176.300 -0.483 0.000 0.984 297 R CA -0.278 55.454 56.100 -0.614 0.000 0.884 297 R CB 0.903 30.684 30.300 -0.864 0.000 1.182 297 R HN 0.592 nan 8.270 nan 0.000 0.442 298 I N 4.541 124.785 120.570 -0.544 0.000 2.608 298 I HA 0.432 4.603 4.170 0.002 0.000 0.295 298 I C -0.866 174.911 176.117 -0.568 0.000 1.049 298 I CA -1.058 59.986 61.300 -0.426 0.000 1.063 298 I CB 1.857 39.635 38.000 -0.371 0.000 1.248 298 I HN 0.566 nan 8.210 nan 0.000 0.424 299 Y N 5.104 125.327 120.300 -0.128 0.000 2.487 299 Y HA 0.680 5.226 4.550 -0.007 0.000 0.337 299 Y C -0.130 175.690 175.900 -0.132 0.000 1.076 299 Y CA -0.790 57.241 58.100 -0.115 0.000 1.115 299 Y CB 1.705 40.123 38.460 -0.070 0.000 1.235 299 Y HN 0.230 nan 8.280 nan 0.000 0.468 300 I N 2.264 122.862 120.570 0.047 0.000 2.499 300 I HA 0.414 4.586 4.170 0.002 0.000 0.288 300 I C -1.046 175.105 176.117 0.057 0.000 1.048 300 I CA -0.692 60.615 61.300 0.013 0.000 1.062 300 I CB 2.113 40.086 38.000 -0.045 0.000 1.238 300 I HN 0.514 nan 8.210 nan 0.000 0.426 301 Q N 4.908 124.726 119.800 0.030 0.000 2.268 301 Q HA 0.293 4.634 4.340 0.002 0.000 0.266 301 Q C -0.318 175.688 176.000 0.009 0.000 1.006 301 Q CA -0.538 55.284 55.803 0.032 0.000 0.824 301 Q CB 1.555 30.289 28.738 -0.006 0.000 1.306 301 Q HN 0.639 nan 8.270 nan 0.000 0.424 302 N N 2.327 121.036 118.700 0.016 0.000 2.735 302 N HA -0.240 4.501 4.740 0.002 0.000 0.248 302 N C 0.419 175.935 175.510 0.010 0.000 1.083 302 N CA 2.205 55.260 53.050 0.008 0.000 0.703 302 N CB -1.143 37.344 38.487 -0.000 0.000 1.005 302 N HN 1.094 nan 8.380 nan 0.000 0.550 303 G N -1.098 107.711 108.800 0.016 0.000 2.184 303 G HA2 -0.385 3.577 3.960 0.002 0.000 0.264 303 G HA3 -0.385 3.577 3.960 0.002 0.000 0.264 303 G C 0.072 174.987 174.900 0.025 0.000 0.975 303 G CA 0.785 45.898 45.100 0.021 0.000 0.642 303 G HN 0.754 nan 8.290 nan 0.000 0.536 304 K N 0.927 121.338 120.400 0.018 0.000 2.258 304 K HA 0.534 4.856 4.320 0.002 0.000 0.284 304 K C 0.359 176.976 176.600 0.028 0.000 1.051 304 K CA -0.617 55.681 56.287 0.020 0.000 0.923 304 K CB 0.946 33.450 32.500 0.006 0.000 1.046 304 K HN 0.008 nan 8.250 nan 0.000 0.474 305 V N 6.807 126.747 119.914 0.044 0.000 2.455 305 V HA 0.198 4.320 4.120 0.002 0.000 0.273 305 V C 0.141 176.271 176.094 0.060 0.000 1.045 305 V CA -0.218 62.112 62.300 0.051 0.000 0.976 305 V CB 0.504 32.377 31.823 0.083 0.000 0.993 305 V HN 0.649 nan 8.190 nan 0.000 0.475 306 I N 5.267 125.884 120.570 0.079 0.000 2.411 306 I HA 0.334 4.505 4.170 0.002 0.000 0.284 306 I C 0.298 176.534 176.117 0.200 0.000 1.012 306 I CA -0.315 61.071 61.300 0.143 0.000 1.119 306 I CB 1.462 39.543 38.000 0.134 0.000 1.261 306 I HN 0.606 nan 8.210 nan 0.000 0.448 307 Q N 3.386 123.280 119.800 0.156 0.000 2.394 307 Q HA 0.144 4.486 4.340 0.002 0.000 0.248 307 Q C -0.012 176.085 176.000 0.162 0.000 0.992 307 Q CA -0.506 55.359 55.803 0.103 0.000 0.888 307 Q CB 0.727 29.492 28.738 0.045 0.000 1.257 307 Q HN 0.446 nan 8.270 nan 0.000 0.462 308 N N 0.485 119.211 118.700 0.043 0.000 2.416 308 N HA -0.057 4.684 4.740 0.002 0.000 0.246 308 N C -0.730 174.584 175.510 -0.327 0.000 1.260 308 N CA 0.165 53.182 53.050 -0.054 0.000 0.897 308 N CB 0.653 39.029 38.487 -0.184 0.000 1.110 308 N HN 0.592 nan 8.380 nan 0.000 0.439 309 S N 0.632 115.853 115.700 -0.798 0.000 2.593 309 S HA 0.278 4.750 4.470 0.002 0.000 0.269 309 S C 0.019 174.533 174.600 -0.143 0.000 1.334 309 S CA -0.902 56.871 58.200 -0.711 0.000 1.015 309 S CB 0.545 63.109 63.200 -1.060 0.000 0.912 309 S HN 0.289 nan 8.310 nan 0.000 0.541 310 V N 2.020 121.898 119.914 -0.060 0.000 2.546 310 V HA 0.578 4.699 4.120 0.002 0.000 0.284 310 V C 0.947 177.103 176.094 0.104 0.000 1.050 310 V CA -0.528 61.804 62.300 0.053 0.000 0.981 310 V CB 0.580 32.415 31.823 0.020 0.000 0.990 310 V HN 1.166 nan 8.190 nan 0.000 0.474 311 A N 3.503 126.419 122.820 0.160 0.000 2.477 311 A HA 0.403 4.724 4.320 0.002 0.000 0.246 311 A C 0.406 178.018 177.584 0.048 0.000 1.078 311 A CA 0.051 52.144 52.037 0.092 0.000 0.770 311 A CB -0.250 18.845 19.000 0.158 0.000 1.011 311 A HN 0.879 nan 8.150 nan 0.000 0.494 312 N N 1.812 120.523 118.700 0.018 0.000 2.752 312 N HA 0.328 5.070 4.740 0.002 0.000 0.260 312 N C -1.482 174.032 175.510 0.007 0.000 1.562 312 N CA -0.238 52.816 53.050 0.007 0.000 0.788 312 N CB 0.141 38.625 38.487 -0.006 0.000 1.192 312 N HN 0.405 nan 8.380 nan 0.000 0.503 313 I N 1.638 122.209 120.570 0.002 0.000 2.499 313 I HA 0.420 4.592 4.170 0.002 0.000 0.288 313 I C -2.292 173.809 176.117 -0.027 0.000 1.048 313 I CA -2.098 59.203 61.300 0.002 0.000 1.062 313 I CB 1.801 39.794 38.000 -0.012 0.000 1.238 313 I HN 0.123 nan 8.210 nan 0.000 0.426 314 P HA 0.123 nan 4.420 nan 0.000 0.260 314 P C 0.930 178.199 177.300 -0.052 0.000 1.172 314 P CA 0.951 64.036 63.100 -0.025 0.000 0.760 314 P CB 0.458 32.151 31.700 -0.012 0.000 0.773 315 G N 1.347 110.114 108.800 -0.055 0.000 2.176 315 G HA2 -0.187 3.774 3.960 0.002 0.000 0.253 315 G HA3 -0.187 3.774 3.960 0.002 0.000 0.253 315 G C -0.081 174.753 174.900 -0.109 0.000 0.979 315 G CA -0.116 44.939 45.100 -0.075 0.000 0.641 315 G HN 0.540 nan 8.290 nan 0.000 0.530 316 V N 1.506 121.357 119.914 -0.105 0.000 2.487 316 V HA 0.436 4.557 4.120 0.002 0.000 0.298 316 V C -0.275 175.799 176.094 -0.033 0.000 1.028 316 V CA -1.311 60.917 62.300 -0.119 0.000 0.860 316 V CB 1.773 33.477 31.823 -0.197 0.000 0.991 316 V HN 0.222 nan 8.190 nan 0.000 0.427 317 D N 6.811 127.212 120.400 0.001 0.000 2.488 317 D HA 0.101 4.742 4.640 0.002 0.000 0.238 317 D C -1.971 174.375 176.300 0.075 0.000 1.138 317 D CA -1.032 52.992 54.000 0.040 0.000 0.873 317 D CB 0.866 41.701 40.800 0.057 0.000 1.183 317 D HN 0.352 nan 8.370 nan 0.000 0.458 318 P HA -0.009 nan 4.420 nan 0.000 0.235 318 P C -0.090 177.259 177.300 0.081 0.000 1.765 318 P CA -0.168 62.972 63.100 0.067 0.000 1.034 318 P CB -0.155 31.569 31.700 0.039 0.000 1.984 319 V N -0.032 119.957 119.914 0.125 0.000 3.211 319 V HA 0.612 4.734 4.120 0.002 0.000 0.319 319 V C 0.815 176.977 176.094 0.113 0.000 1.096 319 V CA -0.721 61.639 62.300 0.100 0.000 1.029 319 V CB 1.782 33.667 31.823 0.103 0.000 1.137 319 V HN 0.285 nan 8.190 nan 0.000 0.453 320 N N -0.264 118.441 118.700 0.009 0.000 2.305 320 N HA 0.203 4.944 4.740 0.002 0.000 0.248 320 N C -0.234 175.083 175.510 -0.322 0.000 1.290 320 N CA 0.360 53.352 53.050 -0.097 0.000 0.873 320 N CB 0.242 38.664 38.487 -0.107 0.000 1.261 320 N HN 1.026 nan 8.380 nan 0.000 0.504 321 S N -0.523 115.021 115.700 -0.259 0.000 2.627 321 S HA 0.647 5.119 4.470 0.002 0.000 0.283 321 S C -0.491 173.897 174.600 -0.354 0.000 1.127 321 S CA -0.927 57.113 58.200 -0.267 0.000 0.863 321 S CB 1.297 64.420 63.200 -0.129 0.000 1.121 321 S HN 0.100 nan 8.310 nan 0.000 0.479 322 I N 2.688 123.120 120.570 -0.229 0.000 2.352 322 I HA 0.380 4.552 4.170 0.002 0.000 0.290 322 I C 0.491 176.627 176.117 0.031 0.000 1.036 322 I CA 0.085 61.265 61.300 -0.199 0.000 1.336 322 I CB 1.053 39.023 38.000 -0.051 0.000 1.407 322 I HN 0.942 nan 8.210 nan 0.000 0.497 323 T N 0.052 114.693 114.554 0.145 0.000 2.887 323 T HA 0.287 4.638 4.350 0.002 0.000 0.292 323 T C 0.523 175.376 174.700 0.255 0.000 1.087 323 T CA -0.824 61.391 62.100 0.192 0.000 1.009 323 T CB 2.042 71.004 68.868 0.157 0.000 1.203 323 T HN 0.384 nan 8.240 nan 0.000 0.518 324 D N 0.507 121.052 120.400 0.240 0.000 2.133 324 D HA -0.169 4.473 4.640 0.002 0.000 0.195 324 D C 1.770 178.172 176.300 0.171 0.000 0.997 324 D CA 1.331 55.483 54.000 0.255 0.000 0.840 324 D CB -0.189 40.733 40.800 0.203 0.000 0.947 324 D HN 0.705 nan 8.370 nan 0.000 0.452 325 N N -0.256 118.528 118.700 0.139 0.000 2.084 325 N HA -0.181 4.560 4.740 0.002 0.000 0.190 325 N C 2.047 177.600 175.510 0.072 0.000 1.030 325 N CA 0.623 53.726 53.050 0.088 0.000 0.849 325 N CB -0.238 38.297 38.487 0.080 0.000 1.012 325 N HN 0.084 nan 8.380 nan 0.000 0.423 326 F N 2.073 122.019 119.950 -0.007 0.000 2.115 326 F HA -0.265 4.275 4.527 0.021 0.000 0.300 326 F C 2.459 178.199 175.800 -0.099 0.000 1.092 326 F CA 1.499 59.474 58.000 -0.041 0.000 1.245 326 F CB -0.672 38.329 39.000 0.002 0.000 0.995 326 F HN 0.148 nan 8.300 nan 0.000 0.481 327 c N 0.604 119.129 118.600 -0.125 0.000 2.446 327 c HA -0.014 4.557 4.570 0.002 0.000 0.277 327 c C 3.200 177.119 174.090 -0.285 0.000 1.275 327 c CA 1.032 57.176 56.329 -0.307 0.000 1.727 327 c CB -1.831 40.558 42.510 -0.201 0.000 2.010 327 c HN 0.679 nan 8.230 nan 0.000 0.486 328 A N 0.048 122.784 122.820 -0.140 0.000 1.902 328 A HA -0.233 4.089 4.320 0.002 0.000 0.217 328 A C 2.127 179.582 177.584 -0.215 0.000 1.181 328 A CA 1.542 53.504 52.037 -0.125 0.000 0.623 328 A CB -0.621 18.347 19.000 -0.053 0.000 0.818 328 A HN 0.742 nan 8.150 nan 0.000 0.443 329 Q N -1.111 118.531 119.800 -0.264 0.000 2.084 329 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 329 Q C 2.384 178.102 176.000 -0.469 0.000 0.978 329 Q CA 1.472 57.093 55.803 -0.303 0.000 0.844 329 Q CB -0.209 28.375 28.738 -0.256 0.000 0.898 329 Q HN 0.793 nan 8.270 nan 0.000 0.426 330 Q N 0.784 120.162 119.800 -0.703 0.000 2.079 330 Q HA -0.164 4.177 4.340 0.002 0.000 0.200 330 Q C 1.734 177.299 176.000 -0.725 0.000 0.974 330 Q CA 1.057 56.276 55.803 -0.973 0.000 0.840 330 Q CB 0.225 28.233 28.738 -1.217 0.000 0.898 330 Q HN 0.105 nan 8.270 nan 0.000 0.430 331 K N 0.011 120.155 120.400 -0.426 0.000 2.025 331 K HA -0.053 4.269 4.320 0.002 0.000 0.207 331 K C 2.184 178.675 176.600 -0.181 0.000 1.049 331 K CA 1.631 57.786 56.287 -0.221 0.000 0.933 331 K CB -0.858 31.541 32.500 -0.168 0.000 0.714 331 K HN 0.228 nan 8.250 nan 0.000 0.438 332 T N 1.491 115.921 114.554 -0.206 0.000 2.684 332 T HA -0.151 4.201 4.350 0.002 0.000 0.267 332 T C 1.919 176.537 174.700 -0.136 0.000 1.036 332 T CA 1.741 63.751 62.100 -0.151 0.000 1.148 332 T CB -0.244 68.537 68.868 -0.145 0.000 0.863 332 T HN 0.353 nan 8.240 nan 0.000 0.436 333 A N 0.608 123.290 122.820 -0.229 0.000 1.969 333 A HA 0.074 4.395 4.320 0.002 0.000 0.218 333 A C 1.639 179.236 177.584 0.021 0.000 1.169 333 A CA 1.047 52.974 52.037 -0.182 0.000 0.635 333 A CB -0.558 18.248 19.000 -0.323 0.000 0.810 333 A HN 0.463 nan 8.150 nan 0.000 0.445 334 F N -0.806 119.091 119.950 -0.088 0.000 2.765 334 F HA 0.326 4.853 4.527 0.000 0.000 0.302 334 F C 1.892 177.668 175.800 -0.040 0.000 1.111 334 F CA -0.184 57.781 58.000 -0.058 0.000 1.359 334 F CB -0.631 38.333 39.000 -0.059 0.000 1.097 334 F HN 0.357 nan 8.300 nan 0.000 0.577 335 G N 0.746 109.615 108.800 0.115 0.000 2.147 335 G HA2 -0.238 3.723 3.960 0.002 0.000 0.244 335 G HA3 -0.238 3.723 3.960 0.002 0.000 0.244 335 G C -0.329 174.597 174.900 0.043 0.000 1.005 335 G CA 0.055 45.186 45.100 0.052 0.000 0.713 335 G HN 0.263 nan 8.290 nan 0.000 0.515 336 D N 0.607 121.036 120.400 0.048 0.000 2.163 336 D HA 0.496 5.137 4.640 0.002 0.000 0.248 336 D C 0.630 176.871 176.300 -0.098 0.000 1.035 336 D CA -0.018 54.001 54.000 0.033 0.000 0.872 336 D CB 1.284 42.147 40.800 0.104 0.000 1.183 336 D HN 0.029 nan 8.370 nan 0.000 0.445 337 T N 1.691 116.112 114.554 -0.221 0.000 2.930 337 T HA -0.005 4.347 4.350 0.002 0.000 0.306 337 T C 0.928 175.268 174.700 -0.601 0.000 1.045 337 T CA -0.221 61.540 62.100 -0.566 0.000 1.134 337 T CB 0.245 68.462 68.868 -1.086 0.000 0.961 337 T HN 0.178 nan 8.240 nan 0.000 0.545 338 N N 2.032 120.468 118.700 -0.440 0.000 3.178 338 N HA 0.068 4.809 4.740 0.002 0.000 0.300 338 N C 0.501 175.942 175.510 -0.116 0.000 1.242 338 N CA -0.414 52.527 53.050 -0.182 0.000 1.192 338 N CB -0.272 38.162 38.487 -0.088 0.000 1.463 338 N HN 0.671 nan 8.380 nan 0.000 0.539 339 W N 0.603 121.966 121.300 0.105 0.000 2.374 339 W HA -0.093 4.568 4.660 0.001 0.000 0.288 339 W C 1.796 178.385 176.519 0.116 0.000 1.218 339 W CA -0.220 57.180 57.345 0.092 0.000 1.245 339 W CB -0.461 29.052 29.460 0.087 0.000 1.126 339 W HN 0.335 nan 8.180 nan 0.000 0.545 340 F N 1.897 121.974 119.950 0.212 0.000 2.043 340 F HA -0.371 4.158 4.527 0.004 0.000 0.297 340 F C 2.362 178.217 175.800 0.091 0.000 1.118 340 F CA 2.723 60.797 58.000 0.124 0.000 1.202 340 F CB -0.898 38.145 39.000 0.073 0.000 0.965 340 F HN -0.123 nan 8.300 nan 0.000 0.482 341 A N -0.401 122.502 122.820 0.138 0.000 1.933 341 A HA -0.271 4.051 4.320 0.002 0.000 0.218 341 A C 2.245 179.817 177.584 -0.020 0.000 1.175 341 A CA 1.708 53.748 52.037 0.004 0.000 0.628 341 A CB -1.096 17.946 19.000 0.070 0.000 0.814 341 A HN 0.670 nan 8.150 nan 0.000 0.444 342 Q N -0.850 118.979 119.800 0.048 0.000 2.170 342 Q HA -0.205 4.137 4.340 0.002 0.000 0.203 342 Q C 1.331 177.362 176.000 0.052 0.000 0.976 342 Q CA 1.707 57.553 55.803 0.072 0.000 0.858 342 Q CB -0.022 28.820 28.738 0.173 0.000 0.907 342 Q HN 0.396 nan 8.270 nan 0.000 0.433 343 K N -1.153 119.267 120.400 0.033 0.000 2.459 343 K HA 0.107 4.429 4.320 0.002 0.000 0.193 343 K C 0.678 177.227 176.600 -0.085 0.000 1.030 343 K CA 0.799 57.081 56.287 -0.009 0.000 1.026 343 K CB 0.607 33.115 32.500 0.013 0.000 0.809 343 K HN 0.415 nan 8.250 nan 0.000 0.504 344 G N -1.478 107.238 108.800 -0.140 0.000 2.205 344 G HA2 -0.032 3.929 3.960 0.002 0.000 0.180 344 G HA3 -0.032 3.929 3.960 0.002 0.000 0.180 344 G C 0.594 175.342 174.900 -0.253 0.000 1.004 344 G CA -0.029 44.984 45.100 -0.146 0.000 0.670 344 G HN 0.586 nan 8.290 nan 0.000 0.496 345 G N -0.163 108.305 108.800 -0.552 0.000 2.575 345 G HA2 -0.225 3.736 3.960 0.002 0.000 0.267 345 G HA3 -0.225 3.736 3.960 0.002 0.000 0.267 345 G C 1.145 175.713 174.900 -0.554 0.000 1.264 345 G CA 0.386 44.943 45.100 -0.904 0.000 0.935 345 G HN 1.123 nan 8.290 nan 0.000 0.568 346 L N 0.383 121.567 121.223 -0.065 0.000 2.083 346 L HA -0.058 4.284 4.340 0.002 0.000 0.209 346 L C 2.990 179.894 176.870 0.056 0.000 1.083 346 L CA 2.193 57.120 54.840 0.146 0.000 0.752 346 L CB -0.450 41.768 42.059 0.266 0.000 0.899 346 L HN 0.741 nan 8.230 nan 0.000 0.433 347 K N 0.130 120.537 120.400 0.013 0.000 2.032 347 K HA -0.290 4.031 4.320 0.002 0.000 0.209 347 K C 2.212 178.804 176.600 -0.013 0.000 1.048 347 K CA 1.801 58.094 56.287 0.010 0.000 0.927 347 K CB -0.001 32.501 32.500 0.002 0.000 0.712 347 K HN 0.081 nan 8.250 nan 0.000 0.441 348 Q N 0.497 120.264 119.800 -0.055 0.000 2.079 348 Q HA -0.145 4.197 4.340 0.002 0.000 0.200 348 Q C 2.006 177.987 176.000 -0.031 0.000 0.974 348 Q CA 1.805 57.576 55.803 -0.054 0.000 0.840 348 Q CB -0.205 28.482 28.738 -0.086 0.000 0.898 348 Q HN 0.350 nan 8.270 nan 0.000 0.430 349 M N -0.642 118.945 119.600 -0.023 0.000 2.108 349 M HA -0.027 4.454 4.480 0.002 0.000 0.261 349 M C 1.810 178.127 176.300 0.028 0.000 1.066 349 M CA 2.297 57.620 55.300 0.038 0.000 1.107 349 M CB -0.862 31.817 32.600 0.131 0.000 1.356 349 M HN 0.261 nan 8.290 nan 0.000 0.406 350 G N -0.909 107.914 108.800 0.037 0.000 2.422 350 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 350 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 350 G C 1.389 176.287 174.900 -0.003 0.000 1.140 350 G CA 0.910 46.025 45.100 0.026 0.000 0.775 350 G HN 0.665 nan 8.290 nan 0.000 0.545 351 E N 0.627 120.824 120.200 -0.004 0.000 2.077 351 E HA -0.060 4.292 4.350 0.002 0.000 0.193 351 E C 2.672 179.257 176.600 -0.025 0.000 0.989 351 E CA 1.148 57.540 56.400 -0.013 0.000 0.800 351 E CB -0.286 29.406 29.700 -0.013 0.000 0.746 351 E HN 0.313 nan 8.360 nan 0.000 0.452 352 A N 1.313 124.117 122.820 -0.027 0.000 1.858 352 A HA -0.147 4.174 4.320 0.002 0.000 0.216 352 A C 2.274 179.821 177.584 -0.062 0.000 1.190 352 A CA 1.352 53.367 52.037 -0.038 0.000 0.617 352 A CB -0.817 18.166 19.000 -0.027 0.000 0.827 352 A HN 0.343 nan 8.150 nan 0.000 0.443 353 L N -0.601 120.573 121.223 -0.081 0.000 2.043 353 L HA -0.206 4.135 4.340 0.002 0.000 0.212 353 L C 2.816 179.624 176.870 -0.103 0.000 1.075 353 L CA 1.310 56.066 54.840 -0.141 0.000 0.752 353 L CB -0.869 41.064 42.059 -0.210 0.000 0.891 353 L HN 0.520 nan 8.230 nan 0.000 0.432 354 G N -0.598 108.165 108.800 -0.062 0.000 2.432 354 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 354 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 354 G C 1.368 176.244 174.900 -0.039 0.000 1.135 354 G CA 0.533 45.609 45.100 -0.039 0.000 0.767 354 G HN 0.325 nan 8.290 nan 0.000 0.550 355 N N 0.987 119.662 118.700 -0.042 0.000 2.494 355 N HA 0.125 4.867 4.740 0.002 0.000 0.182 355 N C 1.058 176.540 175.510 -0.046 0.000 1.076 355 N CA 1.061 54.089 53.050 -0.038 0.000 0.908 355 N CB 0.227 38.693 38.487 -0.035 0.000 0.967 355 N HN 0.473 nan 8.380 nan 0.000 0.449 356 G N 0.758 109.520 108.800 -0.062 0.000 3.067 356 G HA2 -0.100 3.861 3.960 0.002 0.000 0.686 356 G HA3 -0.100 3.861 3.960 0.002 0.000 0.686 356 G C -0.982 173.868 174.900 -0.084 0.000 1.119 356 G CA -0.715 44.342 45.100 -0.072 0.000 0.790 356 G HN 0.044 nan 8.290 nan 0.000 0.605 357 M N 1.093 120.626 119.600 -0.112 0.000 2.531 357 M HA 0.570 5.052 4.480 0.002 0.000 0.286 357 M C 0.143 176.353 176.300 -0.150 0.000 1.232 357 M CA -1.090 54.136 55.300 -0.124 0.000 0.877 357 M CB 2.712 35.233 32.600 -0.131 0.000 1.726 357 M HN 0.424 nan 8.290 nan 0.000 0.463 358 V N 2.415 122.226 119.914 -0.170 0.000 2.509 358 V HA 0.303 4.425 4.120 0.002 0.000 0.284 358 V C -0.523 175.429 176.094 -0.237 0.000 1.047 358 V CA -0.732 61.439 62.300 -0.214 0.000 0.952 358 V CB 1.431 33.036 31.823 -0.364 0.000 0.988 358 V HN 0.631 nan 8.190 nan 0.000 0.469 359 L N 5.476 126.572 121.223 -0.213 0.000 2.313 359 L HA 0.689 5.031 4.340 0.002 0.000 0.282 359 L C 0.307 177.040 176.870 -0.228 0.000 1.092 359 L CA 0.440 55.127 54.840 -0.255 0.000 0.831 359 L CB 0.535 42.475 42.059 -0.198 0.000 1.159 359 L HN 0.772 nan 8.230 nan 0.000 0.442 360 A N 5.868 128.434 122.820 -0.422 0.000 2.337 360 A HA 0.848 5.170 4.320 0.002 0.000 0.329 360 A C -1.392 175.873 177.584 -0.533 0.000 1.146 360 A CA -0.574 51.176 52.037 -0.478 0.000 0.800 360 A CB 1.014 19.553 19.000 -0.769 0.000 1.220 360 A HN 0.628 nan 8.150 nan 0.000 0.472 361 L N 1.264 122.267 121.223 -0.366 0.000 2.409 361 L HA 0.766 5.107 4.340 0.002 0.000 0.272 361 L C 0.105 176.947 176.870 -0.047 0.000 0.980 361 L CA -0.053 54.644 54.840 -0.239 0.000 0.826 361 L CB 2.054 43.962 42.059 -0.252 0.000 1.268 361 L HN 0.690 nan 8.230 nan 0.000 0.407 362 S N 3.104 118.926 115.700 0.202 0.000 2.570 362 S HA 0.782 5.253 4.470 0.002 0.000 0.270 362 S C -1.701 173.149 174.600 0.416 0.000 1.149 362 S CA -0.556 57.788 58.200 0.239 0.000 0.837 362 S CB 1.469 64.822 63.200 0.255 0.000 1.124 362 S HN 0.602 nan 8.310 nan 0.000 0.465 363 I N 4.638 125.422 120.570 0.357 0.000 2.466 363 I HA 0.745 4.916 4.170 0.002 0.000 0.289 363 I C -1.620 174.789 176.117 0.487 0.000 1.026 363 I CA -0.569 60.938 61.300 0.344 0.000 1.078 363 I CB 1.052 39.180 38.000 0.212 0.000 1.249 363 I HN 0.841 nan 8.210 nan 0.000 0.429 364 W N 6.224 127.627 121.300 0.171 0.000 3.118 364 W HA 0.513 5.174 4.660 0.001 0.000 0.328 364 W C -1.942 174.659 176.519 0.137 0.000 1.239 364 W CA -0.991 56.500 57.345 0.243 0.000 1.176 364 W CB 0.400 30.025 29.460 0.275 0.000 1.433 364 W HN 0.500 nan 8.180 nan 0.000 0.562 365 D N -0.066 120.561 120.400 0.377 0.000 2.449 365 D HA 0.401 5.042 4.640 0.002 0.000 0.250 365 D C -1.265 175.223 176.300 0.313 0.000 1.050 365 D CA -0.459 53.606 54.000 0.109 0.000 1.024 365 D CB 1.664 42.548 40.800 0.140 0.000 1.218 365 D HN 0.164 nan 8.370 nan 0.000 0.566 366 D N -1.632 118.826 120.400 0.096 0.000 2.454 366 D HA 0.206 4.848 4.640 0.002 0.000 0.247 366 D C -0.312 176.073 176.300 0.141 0.000 1.129 366 D CA -0.466 53.713 54.000 0.299 0.000 0.877 366 D CB 0.377 41.309 40.800 0.220 0.000 1.082 366 D HN 0.388 nan 8.370 nan 0.000 0.537 367 H N 1.707 120.927 119.070 0.250 0.000 2.547 367 H HA 0.192 4.750 4.556 0.002 0.000 0.272 367 H C 1.635 177.049 175.328 0.143 0.000 0.989 367 H CA 1.172 57.318 56.048 0.163 0.000 1.214 367 H CB 0.660 30.500 29.762 0.130 0.000 1.389 367 H HN 0.451 nan 8.280 nan 0.000 0.577 368 A N 0.060 123.040 122.820 0.267 0.000 1.887 368 A HA 0.432 4.753 4.320 0.002 0.000 0.212 368 A C 1.859 179.566 177.584 0.205 0.000 1.198 368 A CA 0.981 53.141 52.037 0.205 0.000 0.628 368 A CB -0.049 19.058 19.000 0.179 0.000 0.847 368 A HN 0.356 nan 8.150 nan 0.000 0.449 369 A N -1.575 121.383 122.820 0.229 0.000 2.630 369 A HA 0.430 4.751 4.320 0.002 0.000 0.287 369 A C 0.347 178.020 177.584 0.148 0.000 1.040 369 A CA 0.409 52.587 52.037 0.236 0.000 0.971 369 A CB -0.653 18.486 19.000 0.232 0.000 1.241 369 A HN 0.533 nan 8.150 nan 0.000 0.558 370 N N -1.471 117.284 118.700 0.092 0.000 2.708 370 N HA -0.290 4.452 4.740 0.002 0.000 0.251 370 N C 0.484 175.905 175.510 -0.148 0.000 1.123 370 N CA 0.600 53.638 53.050 -0.020 0.000 0.739 370 N CB -0.952 37.530 38.487 -0.008 0.000 1.113 370 N HN 0.593 nan 8.380 nan 0.000 0.561 371 M N -1.630 117.853 119.600 -0.195 0.000 2.856 371 M HA -0.228 4.253 4.480 0.002 0.000 0.189 371 M C 0.611 176.444 176.300 -0.778 0.000 0.612 371 M CA 0.766 55.680 55.300 -0.643 0.000 0.673 371 M CB -1.179 31.041 32.600 -0.634 0.000 2.440 371 M HN 0.410 nan 8.290 nan 0.000 0.437 372 L N -0.736 120.240 121.223 -0.412 0.000 2.201 372 L HA -0.144 4.198 4.340 0.002 0.000 0.212 372 L C 2.223 178.901 176.870 -0.320 0.000 1.105 372 L CA 1.730 56.413 54.840 -0.262 0.000 0.775 372 L CB -0.751 41.334 42.059 0.044 0.000 0.913 372 L HN 0.808 nan 8.230 nan 0.000 0.440 373 W N -0.382 120.644 121.300 -0.457 0.000 2.465 373 W HA -0.150 4.510 4.660 -0.001 0.000 0.268 373 W C 1.791 178.188 176.519 -0.203 0.000 1.242 373 W CA 0.281 57.365 57.345 -0.435 0.000 1.248 373 W CB -0.553 28.543 29.460 -0.605 0.000 1.118 373 W HN 0.183 nan 8.180 nan 0.000 0.587 374 L N 2.495 123.052 121.223 -1.110 0.000 2.200 374 L HA 0.044 4.385 4.340 0.002 0.000 0.200 374 L C 1.158 177.708 176.870 -0.534 0.000 1.072 374 L CA 2.473 56.736 54.840 -0.962 0.000 0.787 374 L CB -0.624 40.511 42.059 -1.539 0.000 0.957 374 L HN -0.052 nan 8.230 nan 0.000 0.459 375 D N -2.376 117.708 120.400 -0.526 0.000 2.563 375 D HA 0.269 4.910 4.640 0.002 0.000 0.237 375 D C 0.462 176.546 176.300 -0.360 0.000 1.282 375 D CA 0.091 53.837 54.000 -0.423 0.000 0.816 375 D CB 0.294 40.855 40.800 -0.398 0.000 1.066 375 D HN 0.148 nan 8.370 nan 0.000 0.501 376 S N -1.021 114.512 115.700 -0.279 0.000 3.121 376 S HA 0.373 4.844 4.470 0.002 0.000 0.324 376 S C -1.637 172.921 174.600 -0.070 0.000 1.192 376 S CA -0.758 57.338 58.200 -0.174 0.000 0.937 376 S CB 0.702 63.828 63.200 -0.122 0.000 1.336 376 S HN -0.006 nan 8.310 nan 0.000 0.664 377 D N 1.025 121.424 120.400 -0.001 0.000 2.210 377 D HA 0.503 5.144 4.640 0.002 0.000 0.249 377 D C -1.370 175.025 176.300 0.157 0.000 1.078 377 D CA 0.465 54.495 54.000 0.051 0.000 0.875 377 D CB 1.090 41.905 40.800 0.025 0.000 1.175 377 D HN 0.423 nan 8.370 nan 0.000 0.440 378 Y N 1.064 121.358 120.300 -0.010 0.000 2.480 378 Y HA 0.242 4.793 4.550 0.002 0.000 0.329 378 Y C -2.623 173.287 175.900 0.016 0.000 1.127 378 Y CA -1.809 56.307 58.100 0.027 0.000 1.037 378 Y CB 2.100 40.611 38.460 0.085 0.000 1.320 378 Y HN 0.191 nan 8.280 nan 0.000 0.446 379 P HA 0.115 nan 4.420 nan 0.000 0.272 379 P C 0.491 177.563 177.300 -0.380 0.000 1.240 379 P CA 0.150 62.745 63.100 -0.841 0.000 0.791 379 P CB 0.632 32.012 31.700 -0.534 0.000 0.978 380 T N -3.547 110.810 114.554 -0.329 0.000 3.160 380 T HA -0.072 4.279 4.350 0.002 0.000 0.257 380 T C 0.609 175.257 174.700 -0.087 0.000 1.147 380 T CA 0.808 62.839 62.100 -0.116 0.000 1.064 380 T CB -0.788 68.052 68.868 -0.046 0.000 0.949 380 T HN 0.448 nan 8.240 nan 0.000 0.526 381 D N -0.673 119.659 120.400 -0.112 0.000 2.440 381 D HA 0.215 4.856 4.640 0.002 0.000 0.216 381 D C 0.305 176.568 176.300 -0.061 0.000 1.150 381 D CA -0.371 53.587 54.000 -0.070 0.000 0.832 381 D CB 0.126 40.888 40.800 -0.063 0.000 0.992 381 D HN 0.258 nan 8.370 nan 0.000 0.502 382 K N 0.472 120.830 120.400 -0.071 0.000 2.156 382 K HA 0.192 4.514 4.320 0.002 0.000 0.250 382 K C -0.628 175.951 176.600 -0.034 0.000 0.955 382 K CA -0.839 55.418 56.287 -0.050 0.000 0.855 382 K CB 1.544 34.009 32.500 -0.058 0.000 1.101 382 K HN -0.117 nan 8.250 nan 0.000 0.434 383 D N 2.831 123.217 120.400 -0.023 0.000 2.382 383 D HA 0.035 4.677 4.640 0.002 0.000 0.259 383 D C -1.792 174.499 176.300 -0.014 0.000 1.224 383 D CA -1.837 52.155 54.000 -0.015 0.000 0.894 383 D CB 1.207 42.001 40.800 -0.009 0.000 1.127 383 D HN 0.129 nan 8.370 nan 0.000 0.487 384 P HA -0.150 nan 4.420 nan 0.000 0.218 384 P C 1.100 178.401 177.300 0.002 0.000 1.146 384 P CA 1.122 64.222 63.100 -0.000 0.000 0.813 384 P CB 0.130 31.835 31.700 0.008 0.000 0.778 385 S N -1.812 113.887 115.700 -0.000 0.000 2.527 385 S HA 0.212 4.683 4.470 0.002 0.000 0.222 385 S C 1.128 175.727 174.600 -0.001 0.000 0.985 385 S CA -0.012 58.188 58.200 0.001 0.000 0.921 385 S CB -0.780 62.421 63.200 0.001 0.000 0.772 385 S HN 0.112 nan 8.310 nan 0.000 0.529 386 A N 3.151 125.968 122.820 -0.005 0.000 2.477 386 A HA 0.509 4.830 4.320 0.002 0.000 0.246 386 A C -2.427 175.154 177.584 -0.005 0.000 1.078 386 A CA -1.494 50.544 52.037 0.002 0.000 0.770 386 A CB -0.536 18.464 19.000 0.001 0.000 1.011 386 A HN 0.222 nan 8.150 nan 0.000 0.494 387 P HA 0.126 nan 4.420 nan 0.000 0.257 387 P C 1.087 178.318 177.300 -0.115 0.000 1.162 387 P CA 2.160 65.331 63.100 0.118 0.000 0.762 387 P CB 0.280 32.147 31.700 0.279 0.000 0.753 388 G N 1.677 110.104 108.800 -0.622 0.000 2.217 388 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 388 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 388 G C 0.954 175.491 174.900 -0.605 0.000 0.990 388 G CA 0.153 44.321 45.100 -1.553 0.000 0.627 388 G HN 0.395 nan 8.290 nan 0.000 0.522 389 V N 1.110 120.859 119.914 -0.275 0.000 2.379 389 V HA 0.342 4.463 4.120 0.002 0.000 0.245 389 V C 2.102 178.171 176.094 -0.043 0.000 1.044 389 V CA 2.081 64.314 62.300 -0.112 0.000 1.036 389 V CB -0.494 31.295 31.823 -0.057 0.000 0.664 389 V HN 1.262 nan 8.190 nan 0.000 0.453 390 A N 0.078 122.891 122.820 -0.013 0.000 2.354 390 A HA 0.492 4.814 4.320 0.002 0.000 0.281 390 A C 0.902 178.587 177.584 0.169 0.000 1.174 390 A CA -0.226 51.872 52.037 0.102 0.000 0.828 390 A CB 0.209 19.335 19.000 0.209 0.000 1.099 390 A HN 0.449 nan 8.150 nan 0.000 0.516 391 R N 1.747 122.263 120.500 0.027 0.000 2.394 391 R HA 0.366 4.707 4.340 0.002 0.000 0.220 391 R C 0.900 176.921 176.300 -0.466 0.000 0.887 391 R CA 0.758 56.838 56.100 -0.032 0.000 1.034 391 R CB 1.026 31.290 30.300 -0.059 0.000 1.179 391 R HN 0.825 nan 8.270 nan 0.000 0.561 392 G N -1.220 107.080 108.800 -0.833 0.000 2.619 392 G HA2 0.238 4.200 3.960 0.002 0.000 0.305 392 G HA3 0.238 4.200 3.960 0.002 0.000 0.305 392 G C -0.163 174.193 174.900 -0.907 0.000 1.330 392 G CA -0.007 44.360 45.100 -1.222 0.000 0.789 392 G HN -0.031 nan 8.290 nan 0.000 0.487 393 T N -2.739 111.463 114.554 -0.588 0.000 3.054 393 T HA 0.214 4.565 4.350 0.002 0.000 0.255 393 T C 0.761 175.358 174.700 -0.173 0.000 1.035 393 T CA -0.029 61.921 62.100 -0.250 0.000 0.941 393 T CB -0.693 68.110 68.868 -0.109 0.000 1.026 393 T HN 0.511 nan 8.240 nan 0.000 0.533 394 c N 3.089 121.560 118.600 -0.214 0.000 2.662 394 c HA 0.698 5.269 4.570 0.002 0.000 0.420 394 c C 1.512 175.531 174.090 -0.120 0.000 1.314 394 c CA -0.972 55.260 56.329 -0.162 0.000 1.963 394 c CB -0.790 41.602 42.510 -0.197 0.000 2.686 394 c HN 0.778 nan 8.230 nan 0.000 0.609 395 A N 2.718 125.486 122.820 -0.086 0.000 2.483 395 A HA 0.342 4.663 4.320 0.002 0.000 0.238 395 A C 1.444 178.995 177.584 -0.055 0.000 1.070 395 A CA 0.488 52.490 52.037 -0.058 0.000 0.770 395 A CB 0.146 19.120 19.000 -0.043 0.000 1.008 395 A HN 1.084 nan 8.150 nan 0.000 0.497 396 T N -1.493 113.041 114.554 -0.033 0.000 3.098 396 T HA -0.096 4.255 4.350 0.002 0.000 0.266 396 T C 1.189 175.882 174.700 -0.011 0.000 1.145 396 T CA 1.538 63.628 62.100 -0.016 0.000 1.092 396 T CB -0.760 68.108 68.868 0.001 0.000 0.908 396 T HN 0.970 nan 8.240 nan 0.000 0.526 397 T N -0.262 114.280 114.554 -0.019 0.000 3.107 397 T HA 0.225 4.576 4.350 0.002 0.000 0.249 397 T C 1.019 175.703 174.700 -0.026 0.000 1.096 397 T CA -0.015 62.076 62.100 -0.014 0.000 1.012 397 T CB -0.339 68.522 68.868 -0.012 0.000 0.977 397 T HN 0.556 nan 8.240 nan 0.000 0.527 398 S N 0.184 115.857 115.700 -0.046 0.000 2.645 398 S HA 0.549 5.021 4.470 0.002 0.000 0.266 398 S C 1.481 176.036 174.600 -0.075 0.000 1.258 398 S CA 0.046 58.206 58.200 -0.066 0.000 0.990 398 S CB 0.519 63.662 63.200 -0.096 0.000 0.967 398 S HN 1.260 nan 8.310 nan 0.000 0.556 399 G N -0.724 108.023 108.800 -0.088 0.000 2.159 399 G HA2 -0.228 3.733 3.960 0.002 0.000 0.256 399 G HA3 -0.228 3.733 3.960 0.002 0.000 0.256 399 G C 0.016 174.873 174.900 -0.072 0.000 0.977 399 G CA -0.051 44.983 45.100 -0.110 0.000 0.652 399 G HN 1.262 nan 8.290 nan 0.000 0.531 400 V N 1.295 121.186 119.914 -0.039 0.000 2.450 400 V HA 0.124 4.246 4.120 0.002 0.000 0.281 400 V C 0.058 176.138 176.094 -0.024 0.000 1.019 400 V CA -0.169 62.117 62.300 -0.024 0.000 1.062 400 V CB 0.952 32.775 31.823 -0.000 0.000 0.979 400 V HN 0.106 nan 8.190 nan 0.000 0.477 401 P HA -0.233 nan 4.420 nan 0.000 0.215 401 P C 1.996 179.314 177.300 0.031 0.000 1.163 401 P CA 2.109 65.166 63.100 -0.072 0.000 0.894 401 P CB 0.021 31.486 31.700 -0.392 0.000 0.791 402 S N -1.383 114.340 115.700 0.038 0.000 2.400 402 S HA -0.218 4.254 4.470 0.002 0.000 0.232 402 S C 1.674 176.297 174.600 0.039 0.000 1.025 402 S CA 1.732 59.961 58.200 0.049 0.000 0.993 402 S CB -1.352 61.878 63.200 0.051 0.000 0.808 402 S HN 0.071 nan 8.310 nan 0.000 0.478 403 D N 1.887 122.307 120.400 0.034 0.000 2.075 403 D HA -0.067 4.574 4.640 0.002 0.000 0.196 403 D C 2.434 178.768 176.300 0.057 0.000 0.985 403 D CA 1.862 55.881 54.000 0.032 0.000 0.834 403 D CB -0.871 39.939 40.800 0.017 0.000 0.987 403 D HN 0.505 nan 8.370 nan 0.000 0.452 404 V N -0.247 119.718 119.914 0.086 0.000 2.407 404 V HA -0.193 3.929 4.120 0.002 0.000 0.248 404 V C 1.902 178.157 176.094 0.269 0.000 1.055 404 V CA 1.620 64.021 62.300 0.167 0.000 1.049 404 V CB -0.963 30.960 31.823 0.167 0.000 0.662 404 V HN 0.075 nan 8.190 nan 0.000 0.455 405 E N 0.936 121.241 120.200 0.175 0.000 2.153 405 E HA -0.131 4.220 4.350 0.002 0.000 0.194 405 E C 2.412 178.996 176.600 -0.026 0.000 0.988 405 E CA 1.564 57.936 56.400 -0.047 0.000 0.811 405 E CB -0.208 29.425 29.700 -0.112 0.000 0.746 405 E HN 0.659 nan 8.360 nan 0.000 0.466 406 S N 0.494 116.205 115.700 0.019 0.000 2.377 406 S HA -0.099 4.372 4.470 0.002 0.000 0.223 406 S C 1.899 176.516 174.600 0.029 0.000 1.030 406 S CA 0.828 59.036 58.200 0.014 0.000 0.970 406 S CB 0.037 63.246 63.200 0.015 0.000 0.830 406 S HN 0.247 nan 8.310 nan 0.000 0.473 407 Q N 0.389 120.219 119.800 0.051 0.000 2.123 407 Q HA 0.068 4.409 4.340 0.002 0.000 0.196 407 Q C 0.835 176.873 176.000 0.064 0.000 0.958 407 Q CA 0.985 56.817 55.803 0.047 0.000 0.841 407 Q CB 0.146 28.907 28.738 0.039 0.000 0.915 407 Q HN 0.516 nan 8.270 nan 0.000 0.455 408 V N -2.502 117.482 119.914 0.116 0.000 2.647 408 V HA 0.264 4.385 4.120 0.002 0.000 0.305 408 V C -2.264 173.988 176.094 0.263 0.000 1.162 408 V CA -1.298 61.087 62.300 0.141 0.000 1.248 408 V CB 0.581 32.463 31.823 0.099 0.000 1.508 408 V HN -0.013 nan 8.190 nan 0.000 0.647 409 P HA -0.068 nan 4.420 nan 0.000 0.220 409 P C 0.719 178.120 177.300 0.169 0.000 1.148 409 P CA 1.158 64.317 63.100 0.099 0.000 0.803 409 P CB 0.212 31.904 31.700 -0.015 0.000 0.782 410 N N -0.443 118.341 118.700 0.140 0.000 2.314 410 N HA 0.053 4.794 4.740 0.002 0.000 0.200 410 N C 0.233 175.819 175.510 0.126 0.000 1.135 410 N CA 0.184 53.303 53.050 0.116 0.000 0.835 410 N CB -0.231 38.296 38.487 0.066 0.000 0.989 410 N HN 0.067 nan 8.380 nan 0.000 0.478 411 S N 1.336 117.141 115.700 0.175 0.000 2.566 411 S HA 0.069 4.540 4.470 0.002 0.000 0.280 411 S C 0.594 175.252 174.600 0.095 0.000 1.343 411 S CA 0.038 58.293 58.200 0.091 0.000 1.036 411 S CB 0.559 63.762 63.200 0.005 0.000 0.866 411 S HN 0.433 nan 8.310 nan 0.000 0.526 412 Q N -0.716 119.097 119.800 0.022 0.000 2.522 412 Q HA 0.760 5.102 4.340 0.002 0.000 0.285 412 Q C -1.817 174.154 176.000 -0.048 0.000 0.982 412 Q CA -0.975 54.839 55.803 0.018 0.000 0.805 412 Q CB 1.633 30.390 28.738 0.032 0.000 1.457 412 Q HN 0.442 nan 8.270 nan 0.000 0.394 413 V N 1.103 120.968 119.914 -0.083 0.000 2.769 413 V HA 0.768 4.889 4.120 0.002 0.000 0.312 413 V C -1.422 174.510 176.094 -0.270 0.000 1.061 413 V CA -0.602 61.565 62.300 -0.221 0.000 0.931 413 V CB 2.154 33.778 31.823 -0.332 0.000 1.010 413 V HN 0.707 nan 8.190 nan 0.000 0.433 414 V N 6.494 126.207 119.914 -0.334 0.000 2.444 414 V HA 0.557 4.679 4.120 0.002 0.000 0.294 414 V C -0.979 174.941 176.094 -0.290 0.000 1.022 414 V CA -0.452 61.717 62.300 -0.220 0.000 0.850 414 V CB 1.413 33.177 31.823 -0.098 0.000 0.992 414 V HN 0.709 nan 8.190 nan 0.000 0.426 415 F N 3.242 123.222 119.950 0.050 0.000 2.444 415 F HA 0.774 5.300 4.527 -0.000 0.000 0.342 415 F C 0.606 176.441 175.800 0.059 0.000 1.121 415 F CA -0.253 57.789 58.000 0.069 0.000 0.997 415 F CB 2.161 41.185 39.000 0.040 0.000 1.130 415 F HN 0.609 nan 8.300 nan 0.000 0.454 416 S N 1.285 117.140 115.700 0.259 0.000 2.776 416 S HA 0.476 4.947 4.470 0.002 0.000 0.292 416 S C -0.369 174.299 174.600 0.113 0.000 1.187 416 S CA -1.043 57.240 58.200 0.139 0.000 0.834 416 S CB 1.354 64.593 63.200 0.065 0.000 1.199 416 S HN 0.578 nan 8.310 nan 0.000 0.514 417 N N 0.108 118.837 118.700 0.048 0.000 2.699 417 N HA -0.148 4.594 4.740 0.002 0.000 0.256 417 N C -0.809 174.696 175.510 -0.009 0.000 0.993 417 N CA 0.534 53.586 53.050 0.003 0.000 0.759 417 N CB -1.619 36.857 38.487 -0.019 0.000 0.906 417 N HN 0.673 nan 8.380 nan 0.000 0.541 418 I N 0.591 121.163 120.570 0.004 0.000 2.533 418 I HA 0.019 4.191 4.170 0.002 0.000 0.284 418 I C 0.650 176.641 176.117 -0.210 0.000 1.109 418 I CA 0.446 61.712 61.300 -0.056 0.000 1.412 418 I CB 0.416 38.455 38.000 0.065 0.000 1.396 418 I HN 0.126 nan 8.210 nan 0.000 0.543 419 K N 7.075 127.252 120.400 -0.371 0.000 2.502 419 K HA 0.720 5.042 4.320 0.002 0.000 0.257 419 K C -1.315 175.028 176.600 -0.429 0.000 0.938 419 K CA -0.665 55.345 56.287 -0.462 0.000 0.819 419 K CB 2.580 34.916 32.500 -0.274 0.000 1.333 419 K HN 0.415 nan 8.250 nan 0.000 0.434 420 F N -1.601 118.248 119.950 -0.168 0.000 2.668 420 F HA 0.845 5.371 4.527 -0.001 0.000 0.309 420 F C 0.070 175.881 175.800 0.019 0.000 1.117 420 F CA -0.696 57.270 58.000 -0.056 0.000 0.951 420 F CB 1.643 40.674 39.000 0.051 0.000 1.323 420 F HN 0.741 nan 8.300 nan 0.000 0.451 421 G N 0.118 109.089 108.800 0.285 0.000 2.347 421 G HA2 0.172 4.133 3.960 0.002 0.000 0.224 421 G HA3 0.172 4.133 3.960 0.002 0.000 0.224 421 G C -1.990 172.999 174.900 0.148 0.000 1.318 421 G CA -0.817 44.396 45.100 0.188 0.000 1.016 421 G HN 0.730 nan 8.290 nan 0.000 0.469 422 D N 0.635 121.090 120.400 0.091 0.000 2.472 422 D HA 0.257 4.898 4.640 0.002 0.000 0.237 422 D C 0.987 177.334 176.300 0.079 0.000 1.141 422 D CA 0.317 54.363 54.000 0.076 0.000 0.875 422 D CB 0.741 41.564 40.800 0.038 0.000 1.192 422 D HN 0.445 nan 8.370 nan 0.000 0.450 423 I N 1.229 121.851 120.570 0.085 0.000 2.741 423 I HA -0.019 4.153 4.170 0.002 0.000 0.288 423 I C 1.703 177.840 176.117 0.033 0.000 1.192 423 I CA 0.882 62.233 61.300 0.085 0.000 1.426 423 I CB 0.096 38.145 38.000 0.081 0.000 1.367 423 I HN 0.705 nan 8.210 nan 0.000 0.563 424 G N 4.014 112.836 108.800 0.037 0.000 2.179 424 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 424 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 424 G C 0.884 175.634 174.900 -0.250 0.000 0.977 424 G CA 0.640 45.641 45.100 -0.165 0.000 0.641 424 G HN 0.760 nan 8.290 nan 0.000 0.533 425 S N -0.793 114.854 115.700 -0.088 0.000 2.511 425 S HA 0.153 4.625 4.470 0.002 0.000 0.214 425 S C 2.042 176.614 174.600 -0.047 0.000 0.997 425 S CA 1.448 59.597 58.200 -0.085 0.000 0.908 425 S CB -0.021 63.155 63.200 -0.040 0.000 0.803 425 S HN 1.201 nan 8.310 nan 0.000 0.504 426 T N -0.359 114.223 114.554 0.047 0.000 3.100 426 T HA 0.352 4.704 4.350 0.002 0.000 0.253 426 T C 0.202 175.007 174.700 0.175 0.000 1.118 426 T CA -0.305 61.839 62.100 0.074 0.000 1.058 426 T CB -0.702 68.212 68.868 0.075 0.000 0.953 426 T HN 0.570 nan 8.240 nan 0.000 0.515 427 F N 0.607 120.521 119.950 -0.059 0.000 2.664 427 F HA 0.853 5.367 4.527 -0.023 0.000 0.317 427 F C -0.819 174.957 175.800 -0.041 0.000 1.108 427 F CA -1.675 56.293 58.000 -0.054 0.000 0.957 427 F CB 1.339 40.304 39.000 -0.058 0.000 1.365 427 F HN 0.073 nan 8.300 nan 0.000 0.475 428 S N -0.122 115.514 115.700 -0.107 0.000 2.661 428 S HA 0.992 5.463 4.470 0.002 0.000 0.285 428 S C -0.824 173.744 174.600 -0.053 0.000 1.138 428 S CA -0.341 57.737 58.200 -0.203 0.000 0.855 428 S CB 1.479 64.612 63.200 -0.113 0.000 1.136 428 S HN 1.646 nan 8.310 nan 0.000 0.484 429 G N -0.767 107.989 108.800 -0.073 0.000 2.672 429 G HA2 0.742 4.703 3.960 0.002 0.000 0.292 429 G HA3 0.742 4.703 3.960 0.002 0.000 0.292 429 G C -1.192 173.698 174.900 -0.017 0.000 1.375 429 G CA -0.571 44.528 45.100 -0.003 0.000 0.890 429 G HN 1.001 nan 8.290 nan 0.000 0.476 430 T N -1.424 113.131 114.554 0.001 0.000 2.786 430 T HA 0.644 4.996 4.350 0.002 0.000 0.316 430 T C -0.132 174.570 174.700 0.003 0.000 1.503 430 T CA 0.223 62.320 62.100 -0.005 0.000 1.019 430 T CB 1.244 70.106 68.868 -0.009 0.000 1.415 430 T HN 1.397 nan 8.240 nan 0.000 0.496 431 S N 0.000 115.700 115.700 0.001 0.000 2.498 431 S HA 0.000 4.471 4.470 0.002 0.000 0.327 431 S CA 0.000 58.202 58.200 0.003 0.000 1.107 431 S CB 0.000 63.202 63.200 0.003 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517