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 3q12_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMLIIETLP LLRQQIRRWR QEGKRIALVP TMGNLHEGHM TLVDEAKTRA DATA SEQUENCE DVVVVTIFVN PLQFERPDDL AHYPRTLQED CEKLTRHGAD LVFAPAAADI DATA SEQUENCE YPAGLEKQTY VDVPALSTIL EGASRPGHFR GVSTIVSKLF NLIQPDVACF DATA SEQUENCE GEKDYQQLAL IRKMVADMGY DINIVGVPTV RAKDGLALSS RNGYLTEEER DATA SEQUENCE QIAPQLSKIM WALAEKMALG ERQIDALLEE AAAQLLRVGF TPDELFIRDA DATA SEQUENCE ETLQPLTVDS QQAVILMAAW LGKARLIDNQ LVDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.540 175.510 0.050 0.000 1.280 -1 N CA 0.000 53.079 53.050 0.049 0.000 0.885 -1 N CB 0.000 38.531 38.487 0.073 0.000 1.341 0 A N 1.076 123.924 122.820 0.047 0.000 2.498 0 A HA 0.228 4.614 4.320 0.110 0.000 0.239 0 A C 0.398 178.019 177.584 0.062 0.000 1.068 0 A CA 0.149 52.214 52.037 0.046 0.000 0.766 0 A CB -0.005 19.017 19.000 0.038 0.000 1.003 0 A HN 0.728 nan 8.150 nan 0.000 0.497 1 M N 2.743 122.379 119.600 0.062 0.000 2.252 1 M HA 0.223 4.769 4.480 0.110 0.000 0.348 1 M C -0.857 175.489 176.300 0.076 0.000 1.334 1 M CA 0.321 55.668 55.300 0.078 0.000 1.071 1 M CB -0.164 32.478 32.600 0.069 0.000 1.763 1 M HN 0.583 nan 8.290 nan 0.000 0.452 2 L N 6.547 127.828 121.223 0.097 0.000 2.350 2 L HA 0.437 4.843 4.340 0.110 0.000 0.275 2 L C -0.581 176.337 176.870 0.079 0.000 1.099 2 L CA -0.385 54.500 54.840 0.075 0.000 0.808 2 L CB 1.004 43.103 42.059 0.068 0.000 1.149 2 L HN 0.680 nan 8.230 nan 0.000 0.442 3 I N 4.313 124.920 120.570 0.061 0.000 2.410 3 I HA 0.435 4.671 4.170 0.110 0.000 0.286 3 I C -0.575 175.582 176.117 0.067 0.000 1.009 3 I CA -0.201 61.139 61.300 0.067 0.000 1.111 3 I CB 1.821 39.849 38.000 0.047 0.000 1.262 3 I HN 0.424 nan 8.210 nan 0.000 0.443 4 I N 5.710 126.347 120.570 0.113 0.000 2.498 4 I HA 0.298 4.534 4.170 0.110 0.000 0.290 4 I C 0.512 176.738 176.117 0.182 0.000 1.032 4 I CA -0.233 61.151 61.300 0.140 0.000 1.073 4 I CB 2.359 40.449 38.000 0.150 0.000 1.251 4 I HN 0.657 nan 8.210 nan 0.000 0.426 5 E N 2.068 122.329 120.200 0.102 0.000 2.413 5 E HA 0.037 4.453 4.350 0.110 0.000 0.203 5 E C 0.430 177.083 176.600 0.089 0.000 0.957 5 E CA 0.226 56.640 56.400 0.024 0.000 0.950 5 E CB 0.756 30.446 29.700 -0.017 0.000 0.957 5 E HN 0.728 nan 8.360 nan 0.000 0.497 6 T N -1.502 113.133 114.554 0.135 0.000 2.929 6 T HA 0.233 4.649 4.350 0.110 0.000 0.284 6 T C 1.105 175.898 174.700 0.155 0.000 1.014 6 T CA -0.834 61.335 62.100 0.114 0.000 1.051 6 T CB 1.377 70.272 68.868 0.044 0.000 1.028 6 T HN -0.183 nan 8.240 nan 0.000 0.485 7 L N 1.594 122.876 121.223 0.099 0.000 2.056 7 L HA 0.106 4.513 4.340 0.110 0.000 0.207 7 L C -0.505 176.338 176.870 -0.046 0.000 1.078 7 L CA 1.534 56.387 54.840 0.022 0.000 0.749 7 L CB -2.502 39.563 42.059 0.010 0.000 0.901 7 L HN 0.574 nan 8.230 nan 0.000 0.433 8 P HA -0.145 nan 4.420 nan 0.000 0.215 8 P C 2.211 179.473 177.300 -0.063 0.000 1.153 8 P CA 1.201 64.274 63.100 -0.045 0.000 0.853 8 P CB 0.081 31.764 31.700 -0.029 0.000 0.788 9 L N -1.696 119.497 121.223 -0.050 0.000 2.141 9 L HA -0.139 4.268 4.340 0.110 0.000 0.209 9 L C 2.367 179.164 176.870 -0.121 0.000 1.094 9 L CA 0.748 55.546 54.840 -0.070 0.000 0.763 9 L CB -0.881 41.157 42.059 -0.035 0.000 0.908 9 L HN -0.006 nan 8.230 nan 0.000 0.437 10 L N 0.186 121.322 121.223 -0.145 0.000 2.017 10 L HA -0.227 4.180 4.340 0.110 0.000 0.208 10 L C 2.742 179.464 176.870 -0.245 0.000 1.073 10 L CA 1.734 56.412 54.840 -0.269 0.000 0.745 10 L CB -0.554 41.182 42.059 -0.539 0.000 0.894 10 L HN 0.115 nan 8.230 nan 0.000 0.432 11 R N -0.853 119.533 120.500 -0.189 0.000 2.083 11 R HA -0.259 4.147 4.340 0.110 0.000 0.237 11 R C 2.452 178.667 176.300 -0.143 0.000 1.137 11 R CA 2.100 58.112 56.100 -0.147 0.000 0.951 11 R CB -0.414 29.824 30.300 -0.104 0.000 0.851 11 R HN 0.620 nan 8.270 nan 0.000 0.434 12 Q N -0.114 119.601 119.800 -0.142 0.000 2.077 12 Q HA -0.296 4.110 4.340 0.110 0.000 0.206 12 Q C 2.081 177.950 176.000 -0.217 0.000 0.989 12 Q CA 2.224 57.939 55.803 -0.147 0.000 0.853 12 Q CB -0.018 28.641 28.738 -0.131 0.000 0.907 12 Q HN 0.272 nan 8.270 nan 0.000 0.418 13 Q N -0.017 119.601 119.800 -0.302 0.000 2.083 13 Q HA -0.093 4.313 4.340 0.110 0.000 0.198 13 Q C 1.879 177.552 176.000 -0.545 0.000 0.969 13 Q CA 1.349 56.839 55.803 -0.523 0.000 0.838 13 Q CB -0.146 28.205 28.738 -0.644 0.000 0.900 13 Q HN 0.433 nan 8.270 nan 0.000 0.436 14 I N 0.462 120.849 120.570 -0.306 0.000 2.226 14 I HA -0.257 3.979 4.170 0.110 0.000 0.245 14 I C 2.208 178.310 176.117 -0.025 0.000 1.100 14 I CA 1.461 62.712 61.300 -0.081 0.000 1.374 14 I CB -0.928 37.045 38.000 -0.045 0.000 1.057 14 I HN 0.306 nan 8.210 nan 0.000 0.413 15 R N 0.300 120.753 120.500 -0.078 0.000 2.091 15 R HA -0.149 4.257 4.340 0.110 0.000 0.238 15 R C 2.449 178.731 176.300 -0.029 0.000 1.136 15 R CA 1.248 57.323 56.100 -0.041 0.000 0.959 15 R CB -0.254 30.012 30.300 -0.056 0.000 0.856 15 R HN 0.376 nan 8.270 nan 0.000 0.437 16 R N -0.449 119.991 120.500 -0.100 0.000 2.073 16 R HA -0.156 4.250 4.340 0.110 0.000 0.234 16 R C 2.089 178.425 176.300 0.060 0.000 1.134 16 R CA 1.463 57.515 56.100 -0.080 0.000 0.952 16 R CB -0.214 29.964 30.300 -0.203 0.000 0.850 16 R HN 0.309 nan 8.270 nan 0.000 0.433 17 W N 1.205 122.493 121.300 -0.021 0.000 2.363 17 W HA -0.058 4.666 4.660 0.106 0.000 0.296 17 W C 2.141 178.649 176.519 -0.018 0.000 1.212 17 W CA 0.598 57.932 57.345 -0.019 0.000 1.260 17 W CB -0.518 28.930 29.460 -0.021 0.000 1.131 17 W HN 0.076 nan 8.180 nan 0.000 0.530 18 R N 0.306 120.935 120.500 0.216 0.000 2.075 18 R HA -0.134 4.273 4.340 0.110 0.000 0.232 18 R C 1.949 178.295 176.300 0.078 0.000 1.126 18 R CA 1.234 57.403 56.100 0.114 0.000 0.963 18 R CB -0.851 29.495 30.300 0.077 0.000 0.858 18 R HN 0.377 nan 8.270 nan 0.000 0.435 19 Q N 0.391 120.233 119.800 0.069 0.000 2.167 19 Q HA -0.117 4.289 4.340 0.110 0.000 0.202 19 Q C 1.578 177.610 176.000 0.052 0.000 0.970 19 Q CA 1.196 57.027 55.803 0.045 0.000 0.855 19 Q CB 0.074 28.828 28.738 0.027 0.000 0.911 19 Q HN 0.446 nan 8.270 nan 0.000 0.438 20 E N -0.720 119.530 120.200 0.083 0.000 2.427 20 E HA -0.008 4.408 4.350 0.110 0.000 0.196 20 E C 0.763 177.398 176.600 0.059 0.000 1.028 20 E CA 0.377 56.826 56.400 0.081 0.000 0.864 20 E CB 0.211 29.991 29.700 0.134 0.000 0.813 20 E HN 0.489 nan 8.360 nan 0.000 0.514 21 G N 1.794 110.627 108.800 0.054 0.000 2.136 21 G HA2 -0.245 3.781 3.960 0.110 0.000 0.242 21 G HA3 -0.245 3.781 3.960 0.110 0.000 0.242 21 G C 0.020 174.923 174.900 0.005 0.000 0.989 21 G CA -0.174 44.941 45.100 0.026 0.000 0.682 21 G HN -0.009 nan 8.290 nan 0.000 0.522 22 K N 0.276 120.680 120.400 0.006 0.000 2.350 22 K HA 0.243 4.629 4.320 0.110 0.000 0.279 22 K C 0.806 177.353 176.600 -0.088 0.000 1.027 22 K CA -0.530 55.711 56.287 -0.077 0.000 0.969 22 K CB 1.046 33.436 32.500 -0.183 0.000 0.954 22 K HN 0.468 nan 8.250 nan 0.000 0.474 23 R N 3.272 123.706 120.500 -0.110 0.000 2.340 23 R HA 0.241 4.648 4.340 0.110 0.000 0.300 23 R C -0.364 175.845 176.300 -0.152 0.000 1.069 23 R CA -0.196 55.845 56.100 -0.099 0.000 0.984 23 R CB 0.317 30.568 30.300 -0.081 0.000 1.003 23 R HN 0.507 nan 8.270 nan 0.000 0.459 24 I N 3.663 124.161 120.570 -0.119 0.000 2.404 24 I HA 0.403 4.639 4.170 0.110 0.000 0.293 24 I C -0.149 175.910 176.117 -0.097 0.000 0.992 24 I CA -0.730 60.487 61.300 -0.138 0.000 1.149 24 I CB 2.012 39.977 38.000 -0.058 0.000 1.315 24 I HN 0.689 nan 8.210 nan 0.000 0.446 25 A N 6.443 129.202 122.820 -0.102 0.000 2.340 25 A HA 0.852 5.239 4.320 0.110 0.000 0.331 25 A C -1.235 176.325 177.584 -0.041 0.000 1.140 25 A CA -0.497 51.499 52.037 -0.068 0.000 0.801 25 A CB 1.526 20.485 19.000 -0.068 0.000 1.234 25 A HN 0.594 nan 8.150 nan 0.000 0.469 26 L N 2.258 123.466 121.223 -0.026 0.000 2.385 26 L HA 0.698 5.105 4.340 0.110 0.000 0.273 26 L C -1.276 175.549 176.870 -0.074 0.000 0.990 26 L CA -0.290 54.550 54.840 -0.001 0.000 0.821 26 L CB 2.117 44.225 42.059 0.081 0.000 1.279 26 L HN 0.365 nan 8.230 nan 0.000 0.412 27 V N 6.600 126.468 119.914 -0.077 0.000 2.304 27 V HA 0.469 4.655 4.120 0.110 0.000 0.278 27 V C -2.277 173.747 176.094 -0.116 0.000 1.018 27 V CA -1.341 60.868 62.300 -0.152 0.000 0.814 27 V CB 1.204 32.974 31.823 -0.089 0.000 1.021 27 V HN 0.697 nan 8.190 nan 0.000 0.440 28 P HA 0.440 nan 4.420 nan 0.000 0.280 28 P C -0.179 177.108 177.300 -0.021 0.000 1.244 28 P CA 0.115 63.180 63.100 -0.059 0.000 0.784 28 P CB 1.132 32.821 31.700 -0.020 0.000 0.913 29 T N -0.630 113.934 114.554 0.015 0.000 2.841 29 T HA 0.527 4.944 4.350 0.110 0.000 0.296 29 T C 0.213 174.915 174.700 0.004 0.000 1.166 29 T CA -0.817 61.284 62.100 0.001 0.000 1.007 29 T CB 1.031 69.840 68.868 -0.099 0.000 1.253 29 T HN 0.147 nan 8.240 nan 0.000 0.511 30 M N 1.491 121.082 119.600 -0.014 0.000 2.576 30 M HA 0.378 4.924 4.480 0.110 0.000 0.322 30 M C 1.172 177.493 176.300 0.036 0.000 1.184 30 M CA 0.028 55.301 55.300 -0.044 0.000 0.967 30 M CB -0.183 32.312 32.600 -0.176 0.000 1.372 30 M HN 1.242 nan 8.290 nan 0.000 0.509 31 G N 2.012 110.788 108.800 -0.040 0.000 2.698 31 G HA2 -0.315 3.711 3.960 0.110 0.000 0.233 31 G HA3 -0.315 3.711 3.960 0.110 0.000 0.233 31 G C 0.107 174.974 174.900 -0.055 0.000 1.352 31 G CA -0.029 45.041 45.100 -0.049 0.000 0.879 31 G HN 0.713 nan 8.290 nan 0.000 0.567 32 N N -1.580 117.101 118.700 -0.030 0.000 2.696 32 N HA -0.145 4.662 4.740 0.110 0.000 0.256 32 N C 0.151 175.593 175.510 -0.113 0.000 1.031 32 N CA 1.310 54.339 53.050 -0.036 0.000 0.730 32 N CB -1.275 37.203 38.487 -0.017 0.000 0.894 32 N HN 0.919 nan 8.380 nan 0.000 0.544 33 L N 1.138 122.256 121.223 -0.174 0.000 2.395 33 L HA 0.415 4.821 4.340 0.110 0.000 0.269 33 L C 1.171 178.065 176.870 0.039 0.000 1.133 33 L CA -0.657 54.009 54.840 -0.289 0.000 0.812 33 L CB 0.881 42.781 42.059 -0.265 0.000 1.125 33 L HN 0.533 nan 8.230 nan 0.000 0.452 34 H N -1.041 118.252 119.070 0.371 0.000 3.024 34 H HA 0.369 4.992 4.556 0.111 0.000 0.305 34 H C 0.097 175.489 175.328 0.107 0.000 1.506 34 H CA -0.900 55.255 56.048 0.177 0.000 1.324 34 H CB 0.465 30.294 29.762 0.112 0.000 1.925 34 H HN 0.322 nan 8.280 nan 0.000 0.661 35 E N 0.065 120.461 120.200 0.326 0.000 2.268 35 E HA -0.057 4.359 4.350 0.110 0.000 0.195 35 E C 2.060 178.741 176.600 0.135 0.000 0.995 35 E CA 1.032 57.521 56.400 0.147 0.000 0.836 35 E CB -0.570 29.183 29.700 0.088 0.000 0.763 35 E HN 0.851 nan 8.360 nan 0.000 0.491 36 G N 0.661 109.646 108.800 0.310 0.000 2.421 36 G HA2 -0.274 3.752 3.960 0.110 0.000 0.216 36 G HA3 -0.274 3.752 3.960 0.110 0.000 0.216 36 G C 1.211 176.061 174.900 -0.083 0.000 1.171 36 G CA 1.037 46.197 45.100 0.101 0.000 0.775 36 G HN 0.365 nan 8.290 nan 0.000 0.543 37 H N -0.449 118.585 119.070 -0.061 0.000 2.387 37 H HA 0.045 4.667 4.556 0.109 0.000 0.299 37 H C 2.643 177.890 175.328 -0.135 0.000 1.090 37 H CA 1.372 57.337 56.048 -0.138 0.000 1.332 37 H CB -0.001 29.628 29.762 -0.222 0.000 1.386 37 H HN 0.167 nan 8.280 nan 0.000 0.516 38 M N 0.378 119.933 119.600 -0.076 0.000 2.229 38 M HA -0.100 4.447 4.480 0.110 0.000 0.264 38 M C 2.280 178.463 176.300 -0.194 0.000 1.063 38 M CA 1.535 56.642 55.300 -0.322 0.000 1.114 38 M CB -1.095 31.067 32.600 -0.730 0.000 1.387 38 M HN 0.471 nan 8.290 nan 0.000 0.420 39 T N -1.627 112.881 114.554 -0.077 0.000 2.915 39 T HA -0.036 4.381 4.350 0.110 0.000 0.269 39 T C 1.939 176.635 174.700 -0.006 0.000 1.071 39 T CA 0.755 62.846 62.100 -0.014 0.000 1.132 39 T CB -0.597 68.278 68.868 0.011 0.000 0.878 39 T HN 0.352 nan 8.240 nan 0.000 0.479 40 L N 0.670 121.882 121.223 -0.018 0.000 2.017 40 L HA -0.034 4.372 4.340 0.110 0.000 0.208 40 L C 2.944 179.802 176.870 -0.019 0.000 1.073 40 L CA 0.916 55.745 54.840 -0.018 0.000 0.745 40 L CB -0.798 41.245 42.059 -0.027 0.000 0.894 40 L HN 0.167 nan 8.230 nan 0.000 0.432 41 V N -0.155 119.747 119.914 -0.020 0.000 2.358 41 V HA -0.261 3.925 4.120 0.110 0.000 0.246 41 V C 2.160 178.270 176.094 0.027 0.000 1.047 41 V CA 1.819 64.119 62.300 -0.001 0.000 1.035 41 V CB -0.574 31.253 31.823 0.007 0.000 0.658 41 V HN 0.417 nan 8.190 nan 0.000 0.452 42 D N -0.144 120.284 120.400 0.047 0.000 2.104 42 D HA -0.159 4.547 4.640 0.110 0.000 0.194 42 D C 2.260 178.580 176.300 0.034 0.000 0.994 42 D CA 1.164 55.206 54.000 0.071 0.000 0.830 42 D CB -0.211 40.647 40.800 0.097 0.000 0.959 42 D HN 0.383 nan 8.370 nan 0.000 0.452 43 E N 0.639 120.851 120.200 0.021 0.000 2.106 43 E HA -0.063 4.353 4.350 0.110 0.000 0.192 43 E C 2.125 178.725 176.600 -0.000 0.000 0.984 43 E CA 0.778 57.185 56.400 0.012 0.000 0.806 43 E CB -0.367 29.341 29.700 0.014 0.000 0.750 43 E HN 0.225 nan 8.360 nan 0.000 0.458 44 A N 1.849 124.664 122.820 -0.009 0.000 1.940 44 A HA -0.194 4.192 4.320 0.110 0.000 0.219 44 A C 2.034 179.601 177.584 -0.028 0.000 1.176 44 A CA 1.395 53.417 52.037 -0.024 0.000 0.631 44 A CB -0.287 18.692 19.000 -0.035 0.000 0.814 44 A HN 0.025 nan 8.150 nan 0.000 0.446 45 K N -0.248 120.142 120.400 -0.015 0.000 2.152 45 K HA -0.124 4.263 4.320 0.110 0.000 0.206 45 K C 2.043 178.629 176.600 -0.023 0.000 1.048 45 K CA 1.800 58.075 56.287 -0.020 0.000 0.933 45 K CB -0.787 31.714 32.500 0.001 0.000 0.721 45 K HN 0.759 nan 8.250 nan 0.000 0.447 46 T N -2.068 112.478 114.554 -0.013 0.000 3.113 46 T HA 0.065 4.481 4.350 0.110 0.000 0.256 46 T C 1.564 176.251 174.700 -0.021 0.000 1.131 46 T CA 0.329 62.421 62.100 -0.013 0.000 1.074 46 T CB 0.095 68.961 68.868 -0.003 0.000 0.944 46 T HN 0.139 nan 8.240 nan 0.000 0.516 47 R N 0.250 120.734 120.500 -0.028 0.000 2.476 47 R HA 0.679 5.086 4.340 0.110 0.000 0.276 47 R C 0.220 176.492 176.300 -0.047 0.000 0.941 47 R CA 0.161 56.242 56.100 -0.031 0.000 1.088 47 R CB 1.055 31.341 30.300 -0.024 0.000 1.216 47 R HN 0.440 nan 8.270 nan 0.000 0.533 48 A N -0.280 122.503 122.820 -0.062 0.000 2.599 48 A HA 0.295 4.681 4.320 0.110 0.000 0.290 48 A C -0.756 176.761 177.584 -0.112 0.000 1.101 48 A CA -0.768 51.215 52.037 -0.090 0.000 0.674 48 A CB 1.176 20.113 19.000 -0.106 0.000 1.277 48 A HN -0.052 nan 8.150 nan 0.000 0.419 49 D N -0.590 119.720 120.400 -0.149 0.000 2.162 49 D HA 0.089 4.795 4.640 0.110 0.000 0.203 49 D C 0.885 177.030 176.300 -0.258 0.000 0.967 49 D CA 2.426 56.318 54.000 -0.179 0.000 0.840 49 D CB 0.140 40.826 40.800 -0.190 0.000 0.972 49 D HN 0.728 nan 8.370 nan 0.000 0.482 50 V N -1.627 118.067 119.914 -0.365 0.000 2.876 50 V HA 0.644 4.830 4.120 0.110 0.000 0.312 50 V C -0.504 175.386 176.094 -0.340 0.000 1.085 50 V CA -0.969 61.032 62.300 -0.498 0.000 0.945 50 V CB 2.606 33.754 31.823 -1.126 0.000 1.017 50 V HN -0.247 nan 8.190 nan 0.000 0.428 51 V N 3.887 123.667 119.914 -0.222 0.000 2.444 51 V HA 0.556 4.743 4.120 0.110 0.000 0.294 51 V C -0.197 175.881 176.094 -0.028 0.000 1.022 51 V CA -0.491 61.747 62.300 -0.103 0.000 0.850 51 V CB 1.727 33.519 31.823 -0.052 0.000 0.992 51 V HN 0.814 nan 8.190 nan 0.000 0.426 52 V N 5.749 125.670 119.914 0.013 0.000 2.435 52 V HA 0.533 4.720 4.120 0.110 0.000 0.290 52 V C -0.197 175.941 176.094 0.074 0.000 1.030 52 V CA -0.511 61.847 62.300 0.097 0.000 0.881 52 V CB 1.913 33.822 31.823 0.143 0.000 0.983 52 V HN 0.611 nan 8.190 nan 0.000 0.445 53 V N 3.962 123.932 119.914 0.092 0.000 2.448 53 V HA 0.533 4.719 4.120 0.110 0.000 0.295 53 V C 0.278 176.436 176.094 0.106 0.000 1.025 53 V CA -0.535 61.804 62.300 0.065 0.000 0.859 53 V CB 2.181 34.028 31.823 0.039 0.000 0.988 53 V HN 1.002 nan 8.190 nan 0.000 0.431 54 T N 2.846 117.460 114.554 0.100 0.000 2.875 54 T HA 0.794 5.211 4.350 0.110 0.000 0.284 54 T C -0.568 174.165 174.700 0.055 0.000 0.995 54 T CA -0.504 61.672 62.100 0.127 0.000 1.060 54 T CB 1.311 70.289 68.868 0.184 0.000 0.967 54 T HN 0.395 nan 8.240 nan 0.000 0.476 55 I N 3.331 123.916 120.570 0.024 0.000 2.448 55 I HA 0.525 4.761 4.170 0.110 0.000 0.281 55 I C -1.325 174.834 176.117 0.071 0.000 1.027 55 I CA -0.737 60.572 61.300 0.015 0.000 1.111 55 I CB 1.229 39.222 38.000 -0.012 0.000 1.236 55 I HN 0.673 nan 8.210 nan 0.000 0.452 56 F N 7.045 126.929 119.950 -0.109 0.000 2.839 56 F HA 0.391 4.982 4.527 0.107 0.000 0.344 56 F C -1.126 174.619 175.800 -0.092 0.000 1.242 56 F CA -0.688 57.238 58.000 -0.123 0.000 1.091 56 F CB 1.206 40.118 39.000 -0.146 0.000 1.374 56 F HN -0.010 nan 8.300 nan 0.000 0.553 57 V N 5.326 124.887 119.914 -0.589 0.000 2.415 57 V HA 0.113 4.300 4.120 0.110 0.000 0.267 57 V C 0.081 175.633 176.094 -0.903 0.000 1.042 57 V CA -0.285 61.644 62.300 -0.619 0.000 1.000 57 V CB 0.443 31.971 31.823 -0.491 0.000 1.015 57 V HN 0.655 nan 8.190 nan 0.000 0.478 58 N N 8.709 127.090 118.700 -0.532 0.000 2.437 58 N HA 0.277 5.084 4.740 0.110 0.000 0.243 58 N C -1.165 174.374 175.510 0.048 0.000 1.041 58 N CA -2.165 50.664 53.050 -0.369 0.000 0.940 58 N CB 1.526 40.005 38.487 -0.014 0.000 1.133 58 N HN 0.247 nan 8.380 nan 0.000 0.506 59 P HA -0.136 nan 4.420 nan 0.000 0.222 59 P C 1.286 178.652 177.300 0.110 0.000 1.147 59 P CA 0.405 63.542 63.100 0.061 0.000 0.790 59 P CB 0.407 32.102 31.700 -0.007 0.000 0.780 60 L N 0.571 121.820 121.223 0.044 0.000 2.376 60 L HA -0.081 4.325 4.340 0.110 0.000 0.219 60 L C 2.161 179.017 176.870 -0.024 0.000 1.133 60 L CA 1.614 56.407 54.840 -0.078 0.000 0.816 60 L CB -1.103 40.841 42.059 -0.191 0.000 0.933 60 L HN 0.043 nan 8.230 nan 0.000 0.449 61 Q N -2.392 117.421 119.800 0.020 0.000 2.282 61 Q HA 0.057 4.463 4.340 0.110 0.000 0.206 61 Q C -0.425 175.526 176.000 -0.081 0.000 0.878 61 Q CA -0.098 55.646 55.803 -0.098 0.000 0.944 61 Q CB -0.063 28.513 28.738 -0.270 0.000 1.100 61 Q HN 0.336 nan 8.270 nan 0.000 0.509 62 F N 3.444 123.384 119.950 -0.017 0.000 2.313 62 F HA 0.178 4.770 4.527 0.109 0.000 0.369 62 F C 1.260 177.048 175.800 -0.019 0.000 1.109 62 F CA -0.837 57.159 58.000 -0.007 0.000 1.132 62 F CB 1.238 40.220 39.000 -0.031 0.000 1.291 62 F HN 0.143 nan 8.300 nan 0.000 0.496 63 E N 2.633 122.889 120.200 0.094 0.000 2.268 63 E HA -0.125 4.291 4.350 0.110 0.000 0.195 63 E C 0.214 176.855 176.600 0.068 0.000 0.995 63 E CA 0.745 57.176 56.400 0.053 0.000 0.836 63 E CB 0.072 29.776 29.700 0.007 0.000 0.763 63 E HN 0.491 nan 8.360 nan 0.000 0.491 64 R N 2.048 122.615 120.500 0.111 0.000 2.215 64 R HA 0.194 4.601 4.340 0.110 0.000 0.337 64 R C -1.701 174.664 176.300 0.109 0.000 1.010 64 R CA -1.791 54.369 56.100 0.099 0.000 0.871 64 R CB 1.195 31.555 30.300 0.101 0.000 1.134 64 R HN 0.010 nan 8.270 nan 0.000 0.477 65 P HA -0.173 nan 4.420 nan 0.000 0.220 65 P C 0.299 177.575 177.300 -0.040 0.000 1.148 65 P CA 1.041 64.144 63.100 0.005 0.000 0.803 65 P CB 0.405 32.099 31.700 -0.010 0.000 0.782 66 D N -0.096 120.305 120.400 0.002 0.000 2.219 66 D HA -0.123 4.583 4.640 0.110 0.000 0.205 66 D C 1.315 177.623 176.300 0.014 0.000 0.970 66 D CA 0.827 54.821 54.000 -0.009 0.000 0.851 66 D CB -0.458 40.389 40.800 0.080 0.000 0.943 66 D HN 0.073 nan 8.370 nan 0.000 0.488 67 D N 0.043 120.501 120.400 0.097 0.000 2.263 67 D HA -0.131 4.575 4.640 0.110 0.000 0.208 67 D C 2.087 178.337 176.300 -0.084 0.000 0.971 67 D CA 0.146 54.258 54.000 0.186 0.000 0.867 67 D CB -0.131 40.908 40.800 0.398 0.000 0.929 67 D HN 0.229 nan 8.370 nan 0.000 0.492 68 L N 0.658 121.621 121.223 -0.433 0.000 2.046 68 L HA -0.122 4.285 4.340 0.110 0.000 0.208 68 L C 2.162 178.830 176.870 -0.336 0.000 1.077 68 L CA 1.579 56.020 54.840 -0.665 0.000 0.747 68 L CB -0.383 41.320 42.059 -0.594 0.000 0.896 68 L HN -0.018 nan 8.230 nan 0.000 0.432 69 A N -1.582 121.042 122.820 -0.327 0.000 1.972 69 A HA -0.220 4.166 4.320 0.110 0.000 0.219 69 A C 1.869 179.219 177.584 -0.389 0.000 1.169 69 A CA 1.703 53.501 52.037 -0.398 0.000 0.635 69 A CB -0.788 17.884 19.000 -0.545 0.000 0.810 69 A HN 0.667 nan 8.150 nan 0.000 0.446 70 H N -3.402 115.662 119.070 -0.010 0.000 2.551 70 H HA 0.133 4.755 4.556 0.110 0.000 0.271 70 H C -0.484 174.876 175.328 0.053 0.000 0.984 70 H CA -0.375 55.685 56.048 0.021 0.000 1.164 70 H CB -0.288 29.489 29.762 0.025 0.000 1.437 70 H HN 0.576 nan 8.280 nan 0.000 0.550 71 Y N 3.374 123.690 120.300 0.027 0.000 2.442 71 Y HA 0.158 4.777 4.550 0.114 0.000 0.330 71 Y C -2.095 173.824 175.900 0.032 0.000 1.129 71 Y CA -2.191 55.940 58.100 0.053 0.000 1.365 71 Y CB 0.734 39.201 38.460 0.012 0.000 1.233 71 Y HN -0.023 nan 8.280 nan 0.000 0.529 72 P HA 0.177 nan 4.420 nan 0.000 0.271 72 P C -1.250 176.092 177.300 0.069 0.000 1.216 72 P CA 0.122 63.202 63.100 -0.032 0.000 0.771 72 P CB 0.550 32.191 31.700 -0.098 0.000 0.864 73 R N 1.676 122.210 120.500 0.056 0.000 2.310 73 R HA 0.515 4.921 4.340 0.110 0.000 0.324 73 R C -0.249 176.069 176.300 0.029 0.000 0.955 73 R CA -0.364 55.767 56.100 0.053 0.000 0.830 73 R CB 0.986 31.307 30.300 0.035 0.000 1.154 73 R HN 0.445 nan 8.270 nan 0.000 0.458 74 T N 0.381 114.951 114.554 0.026 0.000 3.839 74 T HA 0.074 4.490 4.350 0.110 0.000 0.230 74 T C 0.558 175.265 174.700 0.012 0.000 1.095 74 T CA -0.514 61.596 62.100 0.017 0.000 1.470 74 T CB 0.263 69.141 68.868 0.015 0.000 0.881 74 T HN 0.307 nan 8.240 nan 0.000 0.637 75 L N 1.334 122.563 121.223 0.011 0.000 2.017 75 L HA 0.067 4.473 4.340 0.110 0.000 0.208 75 L C 2.603 179.479 176.870 0.010 0.000 1.073 75 L CA 2.057 56.901 54.840 0.007 0.000 0.745 75 L CB -0.510 41.552 42.059 0.004 0.000 0.894 75 L HN 0.537 nan 8.230 nan 0.000 0.432 76 Q N -0.430 119.378 119.800 0.013 0.000 2.050 76 Q HA -0.200 4.206 4.340 0.110 0.000 0.202 76 Q C 2.080 178.092 176.000 0.020 0.000 0.980 76 Q CA 1.856 57.669 55.803 0.017 0.000 0.840 76 Q CB -0.177 28.570 28.738 0.016 0.000 0.898 76 Q HN 0.480 nan 8.270 nan 0.000 0.424 77 E N 0.327 120.539 120.200 0.020 0.000 2.152 77 E HA -0.124 4.292 4.350 0.110 0.000 0.192 77 E C 1.555 178.169 176.600 0.024 0.000 0.983 77 E CA 0.976 57.392 56.400 0.025 0.000 0.818 77 E CB -0.157 29.559 29.700 0.027 0.000 0.758 77 E HN 0.471 nan 8.360 nan 0.000 0.467 78 D N 0.166 120.573 120.400 0.012 0.000 2.117 78 D HA -0.121 4.585 4.640 0.110 0.000 0.197 78 D C 2.006 178.315 176.300 0.017 0.000 0.987 78 D CA 0.825 54.825 54.000 -0.001 0.000 0.829 78 D CB -0.453 40.334 40.800 -0.020 0.000 0.961 78 D HN 0.172 nan 8.370 nan 0.000 0.460 79 C N 1.251 120.564 119.300 0.022 0.000 2.440 79 C HA -0.042 4.484 4.460 0.110 0.000 0.278 79 C C 2.473 177.490 174.990 0.044 0.000 1.295 79 C CA 0.202 59.240 59.018 0.033 0.000 1.738 79 C CB -0.551 27.207 27.740 0.030 0.000 1.987 79 C HN 0.357 nan 8.230 nan 0.000 0.492 80 E N 1.308 121.534 120.200 0.042 0.000 2.085 80 E HA -0.198 4.218 4.350 0.110 0.000 0.194 80 E C 2.077 178.721 176.600 0.072 0.000 0.994 80 E CA 1.212 57.641 56.400 0.049 0.000 0.801 80 E CB -0.306 29.419 29.700 0.042 0.000 0.743 80 E HN 0.681 nan 8.360 nan 0.000 0.453 81 K N 0.482 120.933 120.400 0.085 0.000 2.025 81 K HA -0.039 4.347 4.320 0.110 0.000 0.207 81 K C 2.429 179.139 176.600 0.183 0.000 1.049 81 K CA 0.749 57.119 56.287 0.140 0.000 0.933 81 K CB -0.174 32.386 32.500 0.100 0.000 0.714 81 K HN 0.059 nan 8.250 nan 0.000 0.438 82 L N 0.580 121.867 121.223 0.108 0.000 2.083 82 L HA -0.184 4.222 4.340 0.110 0.000 0.209 82 L C 2.722 179.659 176.870 0.112 0.000 1.083 82 L CA 1.228 56.131 54.840 0.106 0.000 0.752 82 L CB -0.615 41.481 42.059 0.062 0.000 0.899 82 L HN 0.291 nan 8.230 nan 0.000 0.433 83 T N -0.437 114.167 114.554 0.085 0.000 2.788 83 T HA -0.176 4.241 4.350 0.110 0.000 0.268 83 T C 2.021 176.752 174.700 0.051 0.000 1.044 83 T CA 1.339 63.477 62.100 0.063 0.000 1.139 83 T CB -0.016 68.880 68.868 0.048 0.000 0.867 83 T HN 0.261 nan 8.240 nan 0.000 0.454 84 R N -0.426 120.106 120.500 0.053 0.000 2.148 84 R HA 0.003 4.409 4.340 0.110 0.000 0.227 84 R C 1.886 178.095 176.300 -0.151 0.000 1.103 84 R CA 1.121 57.203 56.100 -0.031 0.000 0.983 84 R CB -0.162 30.122 30.300 -0.026 0.000 0.874 84 R HN 0.556 nan 8.270 nan 0.000 0.451 85 H N -1.159 117.925 119.070 0.022 0.000 2.529 85 H HA 0.162 4.785 4.556 0.111 0.000 0.277 85 H C 0.878 176.214 175.328 0.013 0.000 1.004 85 H CA 0.678 56.738 56.048 0.020 0.000 1.167 85 H CB 1.096 30.873 29.762 0.025 0.000 1.445 85 H HN 0.448 nan 8.280 nan 0.000 0.554 86 G N 1.180 110.026 108.800 0.077 0.000 2.137 86 G HA2 -0.259 3.767 3.960 0.110 0.000 0.237 86 G HA3 -0.259 3.767 3.960 0.110 0.000 0.237 86 G C 0.502 175.431 174.900 0.047 0.000 1.002 86 G CA 0.146 45.273 45.100 0.045 0.000 0.702 86 G HN 0.622 nan 8.290 nan 0.000 0.515 87 A N -0.140 122.720 122.820 0.068 0.000 2.511 87 A HA 0.505 4.891 4.320 0.110 0.000 0.242 87 A C 1.216 178.838 177.584 0.064 0.000 1.069 87 A CA 0.894 52.966 52.037 0.058 0.000 0.763 87 A CB 0.313 19.354 19.000 0.068 0.000 1.001 87 A HN 0.290 nan 8.150 nan 0.000 0.498 88 D N 0.071 120.508 120.400 0.062 0.000 2.240 88 D HA 0.109 4.815 4.640 0.110 0.000 0.206 88 D C -0.147 176.281 176.300 0.215 0.000 0.963 88 D CA 0.968 55.037 54.000 0.114 0.000 0.863 88 D CB 0.286 41.107 40.800 0.034 0.000 0.973 88 D HN 0.356 nan 8.370 nan 0.000 0.501 89 L N 0.810 122.162 121.223 0.214 0.000 2.505 89 L HA 0.316 4.722 4.340 0.110 0.000 0.266 89 L C -1.557 175.417 176.870 0.173 0.000 0.954 89 L CA -0.712 54.265 54.840 0.229 0.000 0.852 89 L CB 2.352 44.618 42.059 0.345 0.000 1.282 89 L HN -0.362 nan 8.230 nan 0.000 0.403 90 V N 5.212 125.215 119.914 0.148 0.000 2.370 90 V HA 0.440 4.626 4.120 0.110 0.000 0.283 90 V C -0.777 175.435 176.094 0.196 0.000 1.023 90 V CA -0.376 62.007 62.300 0.137 0.000 0.857 90 V CB 1.311 33.185 31.823 0.085 0.000 0.985 90 V HN 0.626 nan 8.190 nan 0.000 0.443 91 F N 5.139 125.104 119.950 0.025 0.000 2.388 91 F HA 0.756 5.347 4.527 0.106 0.000 0.358 91 F C 0.243 176.044 175.800 0.002 0.000 1.122 91 F CA -1.355 56.645 58.000 0.002 0.000 1.056 91 F CB 1.230 40.225 39.000 -0.008 0.000 1.155 91 F HN 0.490 nan 8.300 nan 0.000 0.461 92 A N 8.687 131.250 122.820 -0.427 0.000 3.159 92 A HA 0.504 4.890 4.320 0.110 0.000 0.330 92 A C -2.891 174.436 177.584 -0.428 0.000 1.032 92 A CA -1.217 50.612 52.037 -0.346 0.000 0.841 92 A CB -0.357 18.576 19.000 -0.111 0.000 1.093 92 A HN 0.476 nan 8.150 nan 0.000 0.478 93 P HA 0.477 nan 4.420 nan 0.000 0.278 93 P C 0.007 177.191 177.300 -0.194 0.000 1.258 93 P CA -0.131 62.643 63.100 -0.543 0.000 0.811 93 P CB 1.376 32.558 31.700 -0.864 0.000 1.063 94 A N 1.350 124.104 122.820 -0.110 0.000 2.363 94 A HA 0.457 4.843 4.320 0.110 0.000 0.270 94 A C 1.659 179.285 177.584 0.071 0.000 1.121 94 A CA 0.120 52.165 52.037 0.013 0.000 0.800 94 A CB -0.173 18.827 19.000 -0.001 0.000 1.052 94 A HN 0.580 nan 8.150 nan 0.000 0.493 95 A N 2.438 125.411 122.820 0.254 0.000 1.948 95 A HA 0.022 4.408 4.320 0.110 0.000 0.220 95 A C 2.313 179.999 177.584 0.170 0.000 1.177 95 A CA 2.510 54.752 52.037 0.340 0.000 0.636 95 A CB -0.938 18.232 19.000 0.284 0.000 0.815 95 A HN 1.751 nan 8.150 nan 0.000 0.449 96 A N -0.351 122.527 122.820 0.097 0.000 1.972 96 A HA -0.167 4.219 4.320 0.110 0.000 0.219 96 A C 1.663 179.266 177.584 0.032 0.000 1.169 96 A CA 1.862 53.940 52.037 0.069 0.000 0.635 96 A CB -0.423 18.603 19.000 0.044 0.000 0.810 96 A HN 0.487 nan 8.150 nan 0.000 0.446 97 D N -0.469 119.921 120.400 -0.016 0.000 2.249 97 D HA -0.003 4.703 4.640 0.110 0.000 0.205 97 D C 1.729 177.963 176.300 -0.110 0.000 0.962 97 D CA 0.514 54.485 54.000 -0.048 0.000 0.860 97 D CB -0.050 40.720 40.800 -0.050 0.000 0.955 97 D HN 0.356 nan 8.370 nan 0.000 0.505 98 I N -0.364 120.071 120.570 -0.225 0.000 2.480 98 I HA -0.135 4.102 4.170 0.110 0.000 0.251 98 I C 0.286 176.154 176.117 -0.416 0.000 1.124 98 I CA 0.891 61.913 61.300 -0.462 0.000 1.444 98 I CB -0.357 37.083 38.000 -0.934 0.000 1.098 98 I HN -0.047 nan 8.210 nan 0.000 0.428 99 Y N 1.840 122.169 120.300 0.049 0.000 2.553 99 Y HA 0.328 4.936 4.550 0.098 0.000 0.369 99 Y C -1.425 174.503 175.900 0.046 0.000 0.964 99 Y CA -2.786 55.352 58.100 0.062 0.000 1.156 99 Y CB -0.375 38.142 38.460 0.095 0.000 1.218 99 Y HN 0.066 nan 8.280 nan 0.000 0.630 100 P HA -0.108 nan 4.420 nan 0.000 0.222 100 P C 1.067 178.420 177.300 0.088 0.000 1.147 100 P CA 1.223 64.378 63.100 0.092 0.000 0.790 100 P CB 0.455 32.187 31.700 0.054 0.000 0.780 101 A N -0.598 122.286 122.820 0.105 0.000 2.337 101 A HA 0.531 4.918 4.320 0.110 0.000 0.227 101 A C 1.078 178.706 177.584 0.074 0.000 1.259 101 A CA 0.429 52.514 52.037 0.079 0.000 0.870 101 A CB -0.915 18.130 19.000 0.075 0.000 0.927 101 A HN 0.376 nan 8.150 nan 0.000 0.497 102 G N -1.363 107.491 108.800 0.091 0.000 2.760 102 G HA2 -0.174 3.852 3.960 0.110 0.000 0.246 102 G HA3 -0.174 3.852 3.960 0.110 0.000 0.246 102 G C 0.390 175.289 174.900 -0.001 0.000 1.359 102 G CA -0.206 44.925 45.100 0.051 0.000 0.861 102 G HN 0.484 nan 8.290 nan 0.000 0.541 103 L N -0.410 120.778 121.223 -0.060 0.000 2.357 103 L HA 0.182 4.588 4.340 0.110 0.000 0.211 103 L C 2.630 179.450 176.870 -0.083 0.000 1.075 103 L CA 0.828 55.577 54.840 -0.153 0.000 0.830 103 L CB -0.395 41.560 42.059 -0.174 0.000 0.996 103 L HN 0.538 nan 8.230 nan 0.000 0.467 104 E N 0.848 121.027 120.200 -0.036 0.000 2.107 104 E HA -0.093 4.323 4.350 0.110 0.000 0.191 104 E C 1.423 178.039 176.600 0.026 0.000 0.982 104 E CA 1.004 57.396 56.400 -0.014 0.000 0.809 104 E CB 0.101 29.798 29.700 -0.005 0.000 0.756 104 E HN 0.269 nan 8.360 nan 0.000 0.459 105 K N 1.024 121.447 120.400 0.037 0.000 2.399 105 K HA 0.078 4.464 4.320 0.110 0.000 0.204 105 K C 0.424 177.072 176.600 0.081 0.000 1.023 105 K CA -0.204 56.121 56.287 0.064 0.000 1.127 105 K CB 0.541 33.070 32.500 0.048 0.000 0.856 105 K HN 0.012 nan 8.250 nan 0.000 0.514 106 Q N 1.663 121.511 119.800 0.080 0.000 2.311 106 Q HA 0.023 4.429 4.340 0.110 0.000 0.272 106 Q C -0.651 175.444 176.000 0.158 0.000 1.012 106 Q CA 0.558 56.427 55.803 0.110 0.000 0.891 106 Q CB 0.577 29.351 28.738 0.060 0.000 1.201 106 Q HN -0.026 nan 8.270 nan 0.000 0.391 107 T N 5.456 120.076 114.554 0.109 0.000 2.933 107 T HA 0.195 4.611 4.350 0.110 0.000 0.306 107 T C -0.612 174.151 174.700 0.104 0.000 1.045 107 T CA 0.662 62.782 62.100 0.033 0.000 1.143 107 T CB -0.299 68.574 68.868 0.008 0.000 1.003 107 T HN 0.530 nan 8.240 nan 0.000 0.540 108 Y N -0.172 120.154 120.300 0.043 0.000 2.605 108 Y HA 0.777 5.400 4.550 0.120 0.000 0.343 108 Y C -1.176 174.749 175.900 0.043 0.000 1.036 108 Y CA -1.721 56.404 58.100 0.042 0.000 1.065 108 Y CB 0.903 39.376 38.460 0.020 0.000 1.288 108 Y HN 0.280 nan 8.280 nan 0.000 0.481 109 V N 2.100 122.169 119.914 0.258 0.000 2.448 109 V HA 0.413 4.599 4.120 0.110 0.000 0.295 109 V C -1.256 174.971 176.094 0.222 0.000 1.025 109 V CA -0.515 61.890 62.300 0.175 0.000 0.859 109 V CB 1.384 33.283 31.823 0.127 0.000 0.988 109 V HN 0.768 nan 8.190 nan 0.000 0.431 110 D N 2.529 123.049 120.400 0.201 0.000 2.505 110 D HA 0.549 5.255 4.640 0.110 0.000 0.249 110 D C -0.758 175.593 176.300 0.086 0.000 1.082 110 D CA -0.131 53.963 54.000 0.156 0.000 0.839 110 D CB 2.386 43.304 40.800 0.197 0.000 1.317 110 D HN 0.280 nan 8.370 nan 0.000 0.497 111 V N 4.808 124.751 119.914 0.049 0.000 2.294 111 V HA 0.327 4.513 4.120 0.110 0.000 0.272 111 V C -2.099 173.997 176.094 0.003 0.000 1.027 111 V CA -1.718 60.589 62.300 0.013 0.000 0.823 111 V CB 1.074 32.880 31.823 -0.028 0.000 1.030 111 V HN 0.408 nan 8.190 nan 0.000 0.457 112 P HA 0.186 nan 4.420 nan 0.000 0.265 112 P C 0.809 178.100 177.300 -0.015 0.000 1.187 112 P CA 1.357 64.461 63.100 0.006 0.000 0.766 112 P CB 0.902 32.608 31.700 0.010 0.000 0.820 113 A N 2.413 125.226 122.820 -0.013 0.000 1.475 113 A HA -0.292 4.094 4.320 0.110 0.000 0.222 113 A C 1.624 179.177 177.584 -0.052 0.000 0.487 113 A CA 1.610 53.632 52.037 -0.024 0.000 1.107 113 A CB -2.608 16.378 19.000 -0.025 0.000 1.460 113 A HN 0.489 nan 8.150 nan 0.000 0.719 114 L N 1.237 122.408 121.223 -0.086 0.000 2.191 114 L HA -0.162 4.245 4.340 0.110 0.000 0.212 114 L C 2.758 179.499 176.870 -0.216 0.000 1.103 114 L CA 2.094 56.835 54.840 -0.164 0.000 0.769 114 L CB -0.329 41.611 42.059 -0.198 0.000 0.908 114 L HN 0.930 nan 8.230 nan 0.000 0.438 115 S N -2.413 113.229 115.700 -0.097 0.000 2.489 115 S HA -0.080 4.456 4.470 0.110 0.000 0.228 115 S C 1.605 176.308 174.600 0.171 0.000 0.995 115 S CA 0.920 59.148 58.200 0.046 0.000 0.934 115 S CB -0.278 62.979 63.200 0.094 0.000 0.771 115 S HN 0.554 nan 8.310 nan 0.000 0.522 116 T N -0.325 114.272 114.554 0.071 0.000 2.975 116 T HA 0.426 4.843 4.350 0.110 0.000 0.261 116 T C 0.618 175.344 174.700 0.043 0.000 0.984 116 T CA -0.391 61.753 62.100 0.072 0.000 0.911 116 T CB -0.598 68.294 68.868 0.040 0.000 1.127 116 T HN 0.603 nan 8.240 nan 0.000 0.514 117 I N 0.145 120.718 120.570 0.006 0.000 2.797 117 I HA 0.557 4.794 4.170 0.110 0.000 0.310 117 I C 0.929 177.016 176.117 -0.050 0.000 0.990 117 I CA -1.301 59.978 61.300 -0.034 0.000 1.228 117 I CB 0.655 38.612 38.000 -0.071 0.000 1.406 117 I HN 0.102 nan 8.210 nan 0.000 0.534 118 L N -0.305 120.837 121.223 -0.135 0.000 5.352 118 L HA -0.373 4.033 4.340 0.110 0.000 0.053 118 L C 2.035 178.883 176.870 -0.035 0.000 2.872 118 L CA 1.707 56.410 54.840 -0.228 0.000 1.575 118 L CB -1.384 40.457 42.059 -0.364 0.000 2.871 118 L HN 0.925 nan 8.230 nan 0.000 0.934 119 E N 0.400 120.632 120.200 0.053 0.000 2.209 119 E HA -0.156 4.260 4.350 0.110 0.000 0.196 119 E C 1.781 178.490 176.600 0.181 0.000 0.993 119 E CA 1.341 57.827 56.400 0.143 0.000 0.819 119 E CB -0.222 29.627 29.700 0.249 0.000 0.745 119 E HN 0.658 nan 8.360 nan 0.000 0.477 120 G N 0.146 109.148 108.800 0.336 0.000 2.534 120 G HA2 -0.126 3.900 3.960 0.110 0.000 0.217 120 G HA3 -0.126 3.900 3.960 0.110 0.000 0.217 120 G C 1.529 176.501 174.900 0.120 0.000 1.128 120 G CA 0.560 45.840 45.100 0.300 0.000 0.784 120 G HN 0.372 nan 8.290 nan 0.000 0.542 121 A N 1.292 124.159 122.820 0.078 0.000 1.898 121 A HA 0.020 4.406 4.320 0.110 0.000 0.216 121 A C 2.541 180.147 177.584 0.037 0.000 1.181 121 A CA 2.201 54.267 52.037 0.048 0.000 0.620 121 A CB -0.469 18.553 19.000 0.038 0.000 0.819 121 A HN 0.709 nan 8.150 nan 0.000 0.442 122 S N -1.384 114.335 115.700 0.031 0.000 2.605 122 S HA 0.243 4.779 4.470 0.110 0.000 0.217 122 S C 0.620 175.214 174.600 -0.009 0.000 0.958 122 S CA -0.426 57.785 58.200 0.017 0.000 0.919 122 S CB -0.009 63.207 63.200 0.028 0.000 0.780 122 S HN 0.476 nan 8.310 nan 0.000 0.507 123 R N 2.212 122.699 120.500 -0.020 0.000 2.681 123 R HA 0.313 4.719 4.340 0.110 0.000 0.277 123 R C -3.079 173.209 176.300 -0.020 0.000 1.563 123 R CA -1.575 54.490 56.100 -0.059 0.000 1.673 123 R CB 0.838 31.033 30.300 -0.174 0.000 1.258 123 R HN 0.312 nan 8.270 nan 0.000 0.650 124 P HA -0.035 nan 4.420 nan 0.000 0.264 124 P C 0.857 178.144 177.300 -0.022 0.000 1.193 124 P CA 1.133 64.230 63.100 -0.005 0.000 0.763 124 P CB 1.094 32.789 31.700 -0.009 0.000 0.810 125 G N 2.518 111.300 108.800 -0.030 0.000 2.225 125 G HA2 -0.354 3.672 3.960 0.110 0.000 0.254 125 G HA3 -0.354 3.672 3.960 0.110 0.000 0.254 125 G C 1.030 175.888 174.900 -0.070 0.000 0.988 125 G CA 0.766 45.827 45.100 -0.065 0.000 0.625 125 G HN 0.674 nan 8.290 nan 0.000 0.527 126 H N 0.008 118.968 119.070 -0.182 0.000 2.270 126 H HA 0.102 4.728 4.556 0.118 0.000 0.299 126 H C 2.298 177.451 175.328 -0.292 0.000 1.077 126 H CA 2.437 58.293 56.048 -0.319 0.000 1.294 126 H CB -0.411 29.037 29.762 -0.523 0.000 1.371 126 H HN 0.401 nan 8.280 nan 0.000 0.491 127 F N 0.635 120.455 119.950 -0.216 0.000 2.293 127 F HA 0.014 4.603 4.527 0.104 0.000 0.300 127 F C 2.844 178.536 175.800 -0.179 0.000 1.086 127 F CA 1.227 59.075 58.000 -0.253 0.000 1.375 127 F CB -0.554 38.384 39.000 -0.103 0.000 1.045 127 F HN 0.178 nan 8.300 nan 0.000 0.516 128 R N 0.586 121.101 120.500 0.025 0.000 2.103 128 R HA -0.154 4.252 4.340 0.110 0.000 0.242 128 R C 2.449 178.734 176.300 -0.026 0.000 1.142 128 R CA 1.730 57.826 56.100 -0.007 0.000 0.960 128 R CB -0.969 29.275 30.300 -0.092 0.000 0.858 128 R HN 0.354 nan 8.270 nan 0.000 0.439 129 G N -0.071 108.670 108.800 -0.099 0.000 2.408 129 G HA2 -0.172 3.854 3.960 0.110 0.000 0.217 129 G HA3 -0.172 3.854 3.960 0.110 0.000 0.217 129 G C 1.397 176.266 174.900 -0.052 0.000 1.150 129 G CA 0.782 45.838 45.100 -0.074 0.000 0.776 129 G HN 0.230 nan 8.290 nan 0.000 0.542 130 V N 1.986 121.820 119.914 -0.134 0.000 2.270 130 V HA -0.203 3.983 4.120 0.110 0.000 0.245 130 V C 3.262 179.335 176.094 -0.034 0.000 1.043 130 V CA 2.395 64.645 62.300 -0.082 0.000 1.014 130 V CB -0.727 31.049 31.823 -0.079 0.000 0.645 130 V HN 0.582 nan 8.190 nan 0.000 0.447 131 S N -0.447 115.244 115.700 -0.015 0.000 2.399 131 S HA -0.215 4.321 4.470 0.110 0.000 0.231 131 S C 1.893 176.499 174.600 0.009 0.000 1.022 131 S CA 1.870 60.059 58.200 -0.019 0.000 0.983 131 S CB -0.821 62.387 63.200 0.014 0.000 0.803 131 S HN 0.599 nan 8.310 nan 0.000 0.480 132 T N 2.457 117.047 114.554 0.060 0.000 2.701 132 T HA 0.075 4.491 4.350 0.110 0.000 0.263 132 T C 1.703 176.465 174.700 0.102 0.000 1.040 132 T CA 1.233 63.401 62.100 0.114 0.000 1.147 132 T CB -0.486 68.486 68.868 0.173 0.000 0.865 132 T HN 0.317 nan 8.240 nan 0.000 0.426 133 I N 1.284 121.926 120.570 0.120 0.000 2.226 133 I HA -0.090 4.146 4.170 0.110 0.000 0.245 133 I C 2.274 178.373 176.117 -0.029 0.000 1.100 133 I CA 0.905 62.278 61.300 0.121 0.000 1.374 133 I CB -0.471 37.663 38.000 0.224 0.000 1.057 133 I HN 0.027 nan 8.210 nan 0.000 0.413 134 V N -0.189 119.647 119.914 -0.129 0.000 2.295 134 V HA -0.263 3.923 4.120 0.110 0.000 0.246 134 V C 2.584 178.263 176.094 -0.692 0.000 1.049 134 V CA 1.996 64.044 62.300 -0.419 0.000 1.024 134 V CB -0.965 30.598 31.823 -0.433 0.000 0.648 134 V HN 0.414 nan 8.190 nan 0.000 0.447 135 S N -0.431 115.050 115.700 -0.365 0.000 2.365 135 S HA -0.324 4.212 4.470 0.110 0.000 0.225 135 S C 2.032 176.625 174.600 -0.012 0.000 1.039 135 S CA 2.255 60.377 58.200 -0.131 0.000 1.033 135 S CB -0.366 62.901 63.200 0.111 0.000 0.887 135 S HN 0.613 nan 8.310 nan 0.000 0.447 136 K N 0.936 121.336 120.400 -0.001 0.000 2.026 136 K HA -0.047 4.339 4.320 0.110 0.000 0.208 136 K C 2.024 178.634 176.600 0.017 0.000 1.048 136 K CA 1.138 57.444 56.287 0.032 0.000 0.929 136 K CB -0.278 32.235 32.500 0.023 0.000 0.713 136 K HN 0.280 nan 8.250 nan 0.000 0.439 137 L N 0.144 121.349 121.223 -0.031 0.000 2.046 137 L HA -0.180 4.226 4.340 0.110 0.000 0.208 137 L C 2.362 179.310 176.870 0.131 0.000 1.077 137 L CA 0.928 55.779 54.840 0.019 0.000 0.747 137 L CB -0.538 41.527 42.059 0.010 0.000 0.896 137 L HN 0.155 nan 8.230 nan 0.000 0.432 138 F N 0.789 120.712 119.950 -0.044 0.000 2.126 138 F HA -0.207 4.368 4.527 0.079 0.000 0.299 138 F C 2.481 178.291 175.800 0.017 0.000 1.096 138 F CA 0.981 58.924 58.000 -0.095 0.000 1.255 138 F CB -1.174 37.581 39.000 -0.408 0.000 0.997 138 F HN 0.216 nan 8.300 nan 0.000 0.479 139 N N 0.311 119.166 118.700 0.260 0.000 2.216 139 N HA -0.097 4.709 4.740 0.110 0.000 0.183 139 N C 2.117 177.684 175.510 0.096 0.000 1.017 139 N CA 0.823 53.992 53.050 0.198 0.000 0.861 139 N CB -0.653 37.940 38.487 0.177 0.000 0.986 139 N HN 0.279 nan 8.380 nan 0.000 0.428 140 L N 0.141 121.393 121.223 0.047 0.000 2.109 140 L HA 0.036 4.442 4.340 0.110 0.000 0.207 140 L C 1.758 178.596 176.870 -0.053 0.000 1.086 140 L CA 0.928 55.743 54.840 -0.041 0.000 0.760 140 L CB -0.078 41.913 42.059 -0.114 0.000 0.910 140 L HN 0.072 nan 8.230 nan 0.000 0.437 141 I N -1.790 118.785 120.570 0.007 0.000 3.939 141 I HA -0.020 4.216 4.170 0.110 0.000 0.313 141 I C 0.348 176.503 176.117 0.064 0.000 1.274 141 I CA 0.056 61.369 61.300 0.023 0.000 1.301 141 I CB 0.363 38.388 38.000 0.041 0.000 1.105 141 I HN 0.165 nan 8.210 nan 0.000 0.427 142 Q N 1.400 121.245 119.800 0.075 0.000 2.443 142 Q HA -0.161 4.246 4.340 0.110 0.000 0.337 142 Q C -2.202 173.811 176.000 0.021 0.000 1.401 142 Q CA -0.249 55.590 55.803 0.059 0.000 0.943 142 Q CB -1.434 27.339 28.738 0.059 0.000 1.177 142 Q HN 0.336 nan 8.270 nan 0.000 0.394 143 P HA 0.007 nan 4.420 nan 0.000 0.274 143 P C -0.122 177.117 177.300 -0.101 0.000 1.231 143 P CA -0.089 62.978 63.100 -0.054 0.000 0.790 143 P CB 0.773 32.438 31.700 -0.059 0.000 0.951 144 D N -0.077 120.275 120.400 -0.079 0.000 2.305 144 D HA 0.076 4.783 4.640 0.110 0.000 0.206 144 D C 0.302 176.547 176.300 -0.091 0.000 0.974 144 D CA 0.950 54.903 54.000 -0.079 0.000 0.871 144 D CB 0.567 41.334 40.800 -0.056 0.000 0.947 144 D HN 0.126 nan 8.370 nan 0.000 0.516 145 V N 0.330 120.190 119.914 -0.090 0.000 2.888 145 V HA 0.667 4.853 4.120 0.110 0.000 0.309 145 V C -0.902 175.159 176.094 -0.056 0.000 1.114 145 V CA -1.054 61.207 62.300 -0.065 0.000 0.940 145 V CB 2.207 34.003 31.823 -0.044 0.000 1.021 145 V HN 0.069 nan 8.190 nan 0.000 0.426 146 A N 2.317 125.133 122.820 -0.007 0.000 2.422 146 A HA 0.773 5.159 4.320 0.110 0.000 0.302 146 A C -0.952 176.646 177.584 0.024 0.000 1.041 146 A CA -0.376 51.676 52.037 0.025 0.000 0.708 146 A CB 1.563 20.698 19.000 0.227 0.000 1.257 146 A HN 0.842 nan 8.150 nan 0.000 0.414 147 C N 1.731 120.918 119.300 -0.189 0.000 2.303 147 C HA 0.804 5.330 4.460 0.110 0.000 0.326 147 C C -0.588 174.146 174.990 -0.426 0.000 1.285 147 C CA -0.365 58.567 59.018 -0.143 0.000 1.675 147 C CB -0.927 26.758 27.740 -0.093 0.000 2.289 147 C HN 0.646 nan 8.230 nan 0.000 0.512 148 F N 0.935 120.910 119.950 0.041 0.000 2.563 148 F HA 0.597 5.189 4.527 0.108 0.000 0.316 148 F C 0.872 176.686 175.800 0.024 0.000 1.076 148 F CA -0.376 57.645 58.000 0.034 0.000 0.921 148 F CB 1.214 40.225 39.000 0.020 0.000 1.209 148 F HN 0.714 nan 8.300 nan 0.000 0.462 149 G N 0.980 109.894 108.800 0.190 0.000 2.406 149 G HA2 0.172 4.199 3.960 0.110 0.000 0.251 149 G HA3 0.172 4.199 3.960 0.110 0.000 0.251 149 G C 0.423 175.401 174.900 0.129 0.000 1.271 149 G CA -0.300 44.873 45.100 0.122 0.000 0.859 149 G HN 0.882 nan 8.290 nan 0.000 0.540 150 E N 1.064 121.339 120.200 0.125 0.000 2.265 150 E HA -0.151 4.265 4.350 0.110 0.000 0.196 150 E C 2.145 178.857 176.600 0.186 0.000 0.996 150 E CA 0.830 57.335 56.400 0.174 0.000 0.832 150 E CB 0.154 29.972 29.700 0.197 0.000 0.756 150 E HN 0.598 nan 8.360 nan 0.000 0.491 151 K N 1.351 121.824 120.400 0.122 0.000 2.089 151 K HA -0.147 4.239 4.320 0.110 0.000 0.210 151 K C 0.109 176.777 176.600 0.115 0.000 1.048 151 K CA 1.288 57.632 56.287 0.095 0.000 0.926 151 K CB 0.191 32.728 32.500 0.061 0.000 0.714 151 K HN -0.057 nan 8.250 nan 0.000 0.448 152 D N 0.147 120.622 120.400 0.125 0.000 2.505 152 D HA 0.009 4.715 4.640 0.110 0.000 0.242 152 D C -0.162 176.201 176.300 0.105 0.000 1.136 152 D CA -0.202 53.877 54.000 0.132 0.000 0.954 152 D CB 0.496 41.382 40.800 0.143 0.000 1.002 152 D HN 0.199 nan 8.370 nan 0.000 0.512 153 Y N 1.869 122.193 120.300 0.039 0.000 2.220 153 Y HA -0.174 4.446 4.550 0.115 0.000 0.291 153 Y C 2.451 178.329 175.900 -0.036 0.000 1.129 153 Y CA 1.624 59.728 58.100 0.007 0.000 1.161 153 Y CB 0.379 38.838 38.460 -0.002 0.000 0.997 153 Y HN 0.220 nan 8.280 nan 0.000 0.522 154 Q N 0.099 119.917 119.800 0.028 0.000 2.124 154 Q HA -0.296 4.111 4.340 0.110 0.000 0.202 154 Q C 2.373 178.173 176.000 -0.333 0.000 0.977 154 Q CA 1.918 57.628 55.803 -0.154 0.000 0.850 154 Q CB -0.204 28.465 28.738 -0.116 0.000 0.901 154 Q HN 0.678 nan 8.270 nan 0.000 0.429 155 Q N -0.056 119.669 119.800 -0.125 0.000 2.061 155 Q HA -0.233 4.173 4.340 0.110 0.000 0.204 155 Q C 2.094 177.919 176.000 -0.291 0.000 0.984 155 Q CA 1.694 57.433 55.803 -0.108 0.000 0.846 155 Q CB -0.251 28.545 28.738 0.096 0.000 0.902 155 Q HN 0.466 nan 8.270 nan 0.000 0.421 156 L N 0.686 121.715 121.223 -0.323 0.000 2.012 156 L HA -0.114 4.293 4.340 0.110 0.000 0.210 156 L C 2.269 178.877 176.870 -0.437 0.000 1.073 156 L CA 2.395 56.989 54.840 -0.412 0.000 0.748 156 L CB -1.018 40.802 42.059 -0.398 0.000 0.891 156 L HN 0.301 nan 8.230 nan 0.000 0.431 157 A N -0.708 121.811 122.820 -0.500 0.000 1.902 157 A HA -0.198 4.188 4.320 0.110 0.000 0.217 157 A C 2.295 179.714 177.584 -0.274 0.000 1.181 157 A CA 1.873 53.694 52.037 -0.360 0.000 0.623 157 A CB -1.022 17.803 19.000 -0.291 0.000 0.818 157 A HN 0.530 nan 8.150 nan 0.000 0.443 158 L N -0.222 120.805 121.223 -0.325 0.000 2.017 158 L HA -0.128 4.278 4.340 0.110 0.000 0.208 158 L C 2.253 178.990 176.870 -0.222 0.000 1.073 158 L CA 1.874 56.540 54.840 -0.290 0.000 0.745 158 L CB -0.270 41.555 42.059 -0.389 0.000 0.894 158 L HN 0.429 nan 8.230 nan 0.000 0.432 159 I N -0.983 119.415 120.570 -0.286 0.000 2.252 159 I HA -0.236 4.000 4.170 0.110 0.000 0.245 159 I C 2.632 178.659 176.117 -0.151 0.000 1.102 159 I CA 0.931 62.067 61.300 -0.273 0.000 1.385 159 I CB -0.363 37.291 38.000 -0.576 0.000 1.064 159 I HN 0.207 nan 8.210 nan 0.000 0.414 160 R N 0.865 121.262 120.500 -0.172 0.000 2.096 160 R HA -0.248 4.158 4.340 0.110 0.000 0.240 160 R C 2.337 178.612 176.300 -0.042 0.000 1.139 160 R CA 1.746 57.794 56.100 -0.088 0.000 0.952 160 R CB -0.414 29.825 30.300 -0.102 0.000 0.854 160 R HN 0.322 nan 8.270 nan 0.000 0.436 161 K N 0.811 121.173 120.400 -0.063 0.000 2.057 161 K HA -0.133 4.253 4.320 0.110 0.000 0.206 161 K C 2.201 178.805 176.600 0.007 0.000 1.050 161 K CA 1.312 57.580 56.287 -0.033 0.000 0.935 161 K CB -0.079 32.388 32.500 -0.054 0.000 0.715 161 K HN 0.071 nan 8.250 nan 0.000 0.439 162 M N 0.571 120.178 119.600 0.012 0.000 2.080 162 M HA -0.191 4.355 4.480 0.110 0.000 0.260 162 M C 1.801 178.206 176.300 0.175 0.000 1.068 162 M CA 1.682 57.031 55.300 0.083 0.000 1.109 162 M CB -0.012 32.631 32.600 0.072 0.000 1.342 162 M HN 0.070 nan 8.290 nan 0.000 0.405 163 V N 0.702 120.724 119.914 0.180 0.000 2.343 163 V HA -0.245 3.942 4.120 0.110 0.000 0.247 163 V C 2.655 178.844 176.094 0.159 0.000 1.051 163 V CA 1.896 64.347 62.300 0.251 0.000 1.036 163 V CB -1.312 30.606 31.823 0.157 0.000 0.654 163 V HN 0.665 nan 8.190 nan 0.000 0.451 164 A N -0.227 122.642 122.820 0.082 0.000 1.898 164 A HA -0.221 4.165 4.320 0.110 0.000 0.216 164 A C 1.986 179.593 177.584 0.039 0.000 1.181 164 A CA 1.961 54.026 52.037 0.047 0.000 0.620 164 A CB -0.565 18.449 19.000 0.023 0.000 0.819 164 A HN 0.524 nan 8.150 nan 0.000 0.442 165 D N -0.772 119.654 120.400 0.043 0.000 2.149 165 D HA -0.052 4.654 4.640 0.110 0.000 0.201 165 D C 1.510 177.819 176.300 0.014 0.000 0.972 165 D CA 0.967 54.982 54.000 0.026 0.000 0.835 165 D CB -0.131 40.685 40.800 0.027 0.000 0.966 165 D HN 0.259 nan 8.370 nan 0.000 0.476 166 M N -0.866 118.754 119.600 0.033 0.000 2.431 166 M HA 0.263 4.809 4.480 0.110 0.000 0.237 166 M C 1.026 177.213 176.300 -0.188 0.000 1.130 166 M CA 0.108 55.376 55.300 -0.054 0.000 1.002 166 M CB 0.166 32.765 32.600 -0.002 0.000 1.524 166 M HN 0.088 nan 8.290 nan 0.000 0.482 167 G N 0.578 109.325 108.800 -0.089 0.000 2.143 167 G HA2 -0.286 3.741 3.960 0.110 0.000 0.248 167 G HA3 -0.286 3.741 3.960 0.110 0.000 0.248 167 G C -0.374 174.450 174.900 -0.128 0.000 0.991 167 G CA -0.215 44.818 45.100 -0.112 0.000 0.689 167 G HN 0.444 nan 8.290 nan 0.000 0.522 168 Y N 0.724 121.026 120.300 0.002 0.000 2.402 168 Y HA 0.400 4.971 4.550 0.036 0.000 0.333 168 Y C 0.840 176.701 175.900 -0.066 0.000 1.076 168 Y CA -0.489 57.592 58.100 -0.033 0.000 1.299 168 Y CB 1.055 39.490 38.460 -0.040 0.000 1.197 168 Y HN 0.100 nan 8.280 nan 0.000 0.517 169 D N 4.992 125.448 120.400 0.093 0.000 2.631 169 D HA 0.268 4.975 4.640 0.110 0.000 0.227 169 D C -0.958 175.326 176.300 -0.026 0.000 1.146 169 D CA 0.201 54.214 54.000 0.021 0.000 1.009 169 D CB -0.729 40.075 40.800 0.007 0.000 1.057 169 D HN 0.405 nan 8.370 nan 0.000 0.509 170 I N 1.475 122.012 120.570 -0.055 0.000 2.534 170 I HA 0.204 4.440 4.170 0.110 0.000 0.288 170 I C -0.091 175.973 176.117 -0.088 0.000 1.077 170 I CA -1.183 60.029 61.300 -0.146 0.000 1.051 170 I CB 1.852 39.601 38.000 -0.418 0.000 1.234 170 I HN -0.077 nan 8.210 nan 0.000 0.425 171 N N 7.034 125.697 118.700 -0.061 0.000 2.411 171 N HA 0.249 5.055 4.740 0.110 0.000 0.259 171 N C -0.911 174.604 175.510 0.009 0.000 1.103 171 N CA -0.153 52.886 53.050 -0.019 0.000 0.954 171 N CB 0.695 39.174 38.487 -0.014 0.000 1.085 171 N HN 0.355 nan 8.380 nan 0.000 0.485 172 I N 4.567 125.163 120.570 0.044 0.000 2.304 172 I HA 0.199 4.435 4.170 0.110 0.000 0.291 172 I C -0.247 175.936 176.117 0.110 0.000 1.018 172 I CA -0.745 60.628 61.300 0.122 0.000 1.260 172 I CB 0.764 38.821 38.000 0.095 0.000 1.390 172 I HN 0.190 nan 8.210 nan 0.000 0.475 173 V N 6.050 126.048 119.914 0.140 0.000 2.350 173 V HA 0.524 4.711 4.120 0.110 0.000 0.276 173 V C 0.806 176.982 176.094 0.137 0.000 1.028 173 V CA -0.683 61.679 62.300 0.102 0.000 0.860 173 V CB 1.418 33.278 31.823 0.063 0.000 0.990 173 V HN 0.887 nan 8.190 nan 0.000 0.453 174 G N 3.993 112.857 108.800 0.107 0.000 2.339 174 G HA2 0.516 4.542 3.960 0.110 0.000 0.287 174 G HA3 0.516 4.542 3.960 0.110 0.000 0.287 174 G C -0.655 174.302 174.900 0.096 0.000 1.163 174 G CA -0.241 44.925 45.100 0.110 0.000 0.872 174 G HN 0.543 nan 8.290 nan 0.000 0.464 175 V N 5.254 125.225 119.914 0.095 0.000 2.398 175 V HA 0.307 4.493 4.120 0.110 0.000 0.286 175 V C -1.912 174.229 176.094 0.078 0.000 1.026 175 V CA -1.690 60.653 62.300 0.072 0.000 0.868 175 V CB 1.966 33.820 31.823 0.051 0.000 0.982 175 V HN 0.583 nan 8.190 nan 0.000 0.443 176 P HA 0.118 nan 4.420 nan 0.000 0.268 176 P C 0.044 177.385 177.300 0.069 0.000 1.208 176 P CA 0.021 63.170 63.100 0.082 0.000 0.777 176 P CB 0.164 31.911 31.700 0.078 0.000 0.875 177 T N 1.220 115.817 114.554 0.073 0.000 2.930 177 T HA 0.121 4.537 4.350 0.110 0.000 0.306 177 T C 0.482 175.211 174.700 0.048 0.000 1.045 177 T CA -0.387 61.744 62.100 0.052 0.000 1.134 177 T CB 0.097 68.992 68.868 0.044 0.000 0.961 177 T HN 0.063 nan 8.240 nan 0.000 0.545 178 V N 4.398 124.327 119.914 0.026 0.000 2.715 178 V HA 0.232 4.418 4.120 0.110 0.000 0.299 178 V C 0.743 176.846 176.094 0.015 0.000 1.054 178 V CA 0.097 62.409 62.300 0.021 0.000 1.077 178 V CB 0.424 32.249 31.823 0.005 0.000 0.972 178 V HN 0.714 nan 8.190 nan 0.000 0.484 179 R N 2.411 122.934 120.500 0.038 0.000 2.750 179 R HA 0.721 5.127 4.340 0.110 0.000 0.281 179 R C -0.216 176.106 176.300 0.038 0.000 0.972 179 R CA -0.635 55.494 56.100 0.048 0.000 0.912 179 R CB 1.971 32.343 30.300 0.120 0.000 1.187 179 R HN 0.826 nan 8.270 nan 0.000 0.464 180 A N 1.522 124.358 122.820 0.027 0.000 2.429 180 A HA 0.004 4.390 4.320 0.110 0.000 0.242 180 A C 1.157 178.770 177.584 0.049 0.000 1.088 180 A CA 0.126 52.180 52.037 0.027 0.000 0.784 180 A CB 0.273 19.283 19.000 0.016 0.000 1.038 180 A HN 0.921 nan 8.150 nan 0.000 0.501 181 K N -0.235 120.188 120.400 0.039 0.000 2.152 181 K HA -0.207 4.179 4.320 0.110 0.000 0.206 181 K C 0.958 177.594 176.600 0.060 0.000 1.048 181 K CA 2.080 58.392 56.287 0.042 0.000 0.933 181 K CB -0.131 32.387 32.500 0.029 0.000 0.721 181 K HN 0.872 nan 8.250 nan 0.000 0.447 182 D N -1.928 118.509 120.400 0.062 0.000 2.349 182 D HA 0.020 4.726 4.640 0.110 0.000 0.224 182 D C 1.093 177.471 176.300 0.130 0.000 1.029 182 D CA 0.891 54.940 54.000 0.081 0.000 0.879 182 D CB 0.351 41.187 40.800 0.059 0.000 0.906 182 D HN 0.376 nan 8.370 nan 0.000 0.528 183 G N -0.273 108.616 108.800 0.148 0.000 2.218 183 G HA2 -0.238 3.788 3.960 0.110 0.000 0.216 183 G HA3 -0.238 3.788 3.960 0.110 0.000 0.216 183 G C -0.021 174.939 174.900 0.101 0.000 0.994 183 G CA -0.089 45.158 45.100 0.245 0.000 0.637 183 G HN 0.453 nan 8.290 nan 0.000 0.505 184 L N 2.472 123.721 121.223 0.043 0.000 2.513 184 L HA 0.658 5.064 4.340 0.110 0.000 0.272 184 L C 1.006 177.863 176.870 -0.022 0.000 1.187 184 L CA 0.274 55.109 54.840 -0.008 0.000 0.895 184 L CB 0.263 42.322 42.059 -0.000 0.000 1.147 184 L HN 1.001 nan 8.230 nan 0.000 0.483 185 A N 5.453 128.239 122.820 -0.056 0.000 2.488 185 A HA 0.288 4.675 4.320 0.110 0.000 0.249 185 A C -0.224 177.310 177.584 -0.083 0.000 1.083 185 A CA -0.480 51.524 52.037 -0.055 0.000 0.768 185 A CB -0.091 18.868 19.000 -0.069 0.000 1.017 185 A HN 0.783 nan 8.150 nan 0.000 0.496 186 L N 2.889 124.047 121.223 -0.108 0.000 2.455 186 L HA 0.468 4.874 4.340 0.110 0.000 0.272 186 L C 0.425 177.128 176.870 -0.279 0.000 1.174 186 L CA 1.232 55.941 54.840 -0.217 0.000 0.869 186 L CB 0.672 42.565 42.059 -0.277 0.000 1.130 186 L HN 0.752 nan 8.230 nan 0.000 0.474 187 S N 2.002 117.520 115.700 -0.303 0.000 2.537 187 S HA 0.373 4.909 4.470 0.110 0.000 0.271 187 S C 0.794 175.271 174.600 -0.205 0.000 1.148 187 S CA -0.055 58.018 58.200 -0.211 0.000 0.868 187 S CB 1.455 64.581 63.200 -0.123 0.000 1.115 187 S HN 0.707 nan 8.310 nan 0.000 0.461 188 S N 2.964 118.628 115.700 -0.060 0.000 2.402 188 S HA -0.150 4.386 4.470 0.110 0.000 0.233 188 S C 1.792 176.162 174.600 -0.384 0.000 1.030 188 S CA 1.387 59.522 58.200 -0.107 0.000 1.003 188 S CB -0.332 62.861 63.200 -0.012 0.000 0.813 188 S HN 0.729 nan 8.310 nan 0.000 0.477 189 R N 1.642 121.891 120.500 -0.419 0.000 2.117 189 R HA -0.066 4.340 4.340 0.110 0.000 0.243 189 R C 1.868 177.867 176.300 -0.502 0.000 1.143 189 R CA 1.434 57.140 56.100 -0.657 0.000 0.968 189 R CB -0.414 29.716 30.300 -0.284 0.000 0.863 189 R HN 0.349 nan 8.270 nan 0.000 0.444 190 N N -0.058 118.478 118.700 -0.274 0.000 2.258 190 N HA -0.134 4.672 4.740 0.110 0.000 0.187 190 N C 1.692 177.132 175.510 -0.117 0.000 1.012 190 N CA 1.502 54.461 53.050 -0.150 0.000 0.870 190 N CB -0.619 37.796 38.487 -0.121 0.000 0.977 190 N HN 0.384 nan 8.380 nan 0.000 0.434 191 G N -0.454 108.240 108.800 -0.178 0.000 2.448 191 G HA2 -0.223 3.803 3.960 0.110 0.000 0.219 191 G HA3 -0.223 3.803 3.960 0.110 0.000 0.219 191 G C 0.735 175.692 174.900 0.094 0.000 1.127 191 G CA 0.358 45.423 45.100 -0.059 0.000 0.766 191 G HN 0.314 nan 8.290 nan 0.000 0.552 192 Y N 0.350 120.653 120.300 0.005 0.000 2.578 192 Y HA 0.310 4.925 4.550 0.110 0.000 0.297 192 Y C 1.372 177.280 175.900 0.013 0.000 1.176 192 Y CA -1.011 57.097 58.100 0.013 0.000 1.315 192 Y CB -0.700 37.776 38.460 0.027 0.000 1.031 192 Y HN 0.029 nan 8.280 nan 0.000 0.524 193 L N 0.674 121.975 121.223 0.131 0.000 2.350 193 L HA 0.243 4.649 4.340 0.110 0.000 0.275 193 L C 1.042 177.941 176.870 0.047 0.000 1.099 193 L CA -0.654 54.229 54.840 0.071 0.000 0.808 193 L CB 0.869 42.945 42.059 0.028 0.000 1.149 193 L HN 0.063 nan 8.230 nan 0.000 0.442 194 T N -2.336 112.235 114.554 0.028 0.000 2.726 194 T HA 0.024 4.440 4.350 0.110 0.000 0.294 194 T C 0.953 175.654 174.700 0.002 0.000 1.013 194 T CA -0.426 61.682 62.100 0.013 0.000 0.996 194 T CB 1.104 69.973 68.868 0.002 0.000 1.016 194 T HN 0.764 nan 8.240 nan 0.000 0.529 195 E N 0.581 120.781 120.200 -0.000 0.000 2.058 195 E HA -0.251 4.165 4.350 0.110 0.000 0.194 195 E C 2.024 178.616 176.600 -0.012 0.000 0.997 195 E CA 1.811 58.209 56.400 -0.004 0.000 0.801 195 E CB -0.130 29.569 29.700 -0.002 0.000 0.746 195 E HN 0.922 nan 8.360 nan 0.000 0.450 196 E N 0.144 120.333 120.200 -0.017 0.000 2.150 196 E HA -0.186 4.230 4.350 0.110 0.000 0.193 196 E C 1.868 178.441 176.600 -0.045 0.000 0.985 196 E CA 1.153 57.537 56.400 -0.027 0.000 0.814 196 E CB -0.154 29.530 29.700 -0.027 0.000 0.752 196 E HN 0.320 nan 8.360 nan 0.000 0.466 197 E N 0.527 120.698 120.200 -0.048 0.000 2.107 197 E HA -0.141 4.275 4.350 0.110 0.000 0.191 197 E C 2.112 178.669 176.600 -0.071 0.000 0.982 197 E CA 0.780 57.132 56.400 -0.080 0.000 0.809 197 E CB -0.003 29.662 29.700 -0.058 0.000 0.756 197 E HN 0.045 nan 8.360 nan 0.000 0.459 198 R N 1.017 121.496 120.500 -0.034 0.000 2.159 198 R HA -0.144 4.262 4.340 0.110 0.000 0.237 198 R C 1.842 178.131 176.300 -0.018 0.000 1.131 198 R CA 1.382 57.470 56.100 -0.020 0.000 0.982 198 R CB -0.020 30.274 30.300 -0.009 0.000 0.868 198 R HN 0.081 nan 8.270 nan 0.000 0.453 199 Q N -0.441 119.345 119.800 -0.024 0.000 2.398 199 Q HA 0.098 4.504 4.340 0.110 0.000 0.204 199 Q C 1.991 177.979 176.000 -0.019 0.000 0.932 199 Q CA 0.850 56.645 55.803 -0.014 0.000 0.916 199 Q CB 0.236 28.967 28.738 -0.012 0.000 1.024 199 Q HN 0.449 nan 8.270 nan 0.000 0.504 200 I N 0.280 120.813 120.570 -0.061 0.000 2.480 200 I HA -0.117 4.119 4.170 0.110 0.000 0.251 200 I C 2.263 178.359 176.117 -0.035 0.000 1.124 200 I CA 0.690 61.934 61.300 -0.094 0.000 1.444 200 I CB -0.418 37.435 38.000 -0.244 0.000 1.098 200 I HN -0.015 nan 8.210 nan 0.000 0.428 201 A N 1.834 124.636 122.820 -0.029 0.000 1.958 201 A HA -0.177 4.209 4.320 0.110 0.000 0.221 201 A C -0.114 177.587 177.584 0.195 0.000 1.178 201 A CA 1.993 54.105 52.037 0.125 0.000 0.642 201 A CB -1.990 17.050 19.000 0.067 0.000 0.816 201 A HN 0.289 nan 8.150 nan 0.000 0.453 202 P HA -0.117 nan 4.420 nan 0.000 0.228 202 P C 1.292 178.638 177.300 0.077 0.000 1.151 202 P CA 0.789 63.933 63.100 0.073 0.000 0.770 202 P CB -0.014 31.727 31.700 0.067 0.000 0.786 203 Q N -0.885 119.010 119.800 0.159 0.000 2.170 203 Q HA -0.133 4.273 4.340 0.110 0.000 0.203 203 Q C 2.014 178.028 176.000 0.024 0.000 0.976 203 Q CA 0.951 56.843 55.803 0.149 0.000 0.858 203 Q CB -1.017 27.880 28.738 0.265 0.000 0.907 203 Q HN 0.285 nan 8.270 nan 0.000 0.433 204 L N 1.251 122.447 121.223 -0.045 0.000 2.012 204 L HA -0.219 4.187 4.340 0.110 0.000 0.210 204 L C 2.407 179.072 176.870 -0.341 0.000 1.073 204 L CA 2.394 57.023 54.840 -0.353 0.000 0.748 204 L CB -0.833 40.949 42.059 -0.462 0.000 0.891 204 L HN 0.255 nan 8.230 nan 0.000 0.431 205 S N -1.568 113.904 115.700 -0.379 0.000 2.383 205 S HA -0.216 4.320 4.470 0.110 0.000 0.227 205 S C 2.093 176.332 174.600 -0.603 0.000 1.026 205 S CA 1.103 58.852 58.200 -0.751 0.000 0.981 205 S CB -0.585 62.001 63.200 -1.024 0.000 0.818 205 S HN 0.469 nan 8.310 nan 0.000 0.472 206 K N 0.855 121.151 120.400 -0.172 0.000 2.057 206 K HA 0.063 4.449 4.320 0.110 0.000 0.207 206 K C 2.081 178.694 176.600 0.021 0.000 1.049 206 K CA 1.610 57.942 56.287 0.075 0.000 0.931 206 K CB -0.401 32.164 32.500 0.108 0.000 0.714 206 K HN 0.426 nan 8.250 nan 0.000 0.440 207 I N 0.836 121.366 120.570 -0.066 0.000 2.226 207 I HA -0.307 3.929 4.170 0.110 0.000 0.245 207 I C 2.608 178.672 176.117 -0.088 0.000 1.100 207 I CA 1.052 62.313 61.300 -0.065 0.000 1.374 207 I CB -0.124 37.819 38.000 -0.095 0.000 1.057 207 I HN 0.255 nan 8.210 nan 0.000 0.413 208 M N -0.071 119.415 119.600 -0.191 0.000 2.080 208 M HA -0.264 4.282 4.480 0.110 0.000 0.260 208 M C 2.128 178.387 176.300 -0.067 0.000 1.068 208 M CA 2.096 57.271 55.300 -0.209 0.000 1.109 208 M CB -0.182 32.172 32.600 -0.409 0.000 1.342 208 M HN 0.284 nan 8.290 nan 0.000 0.405 209 W N -0.008 121.272 121.300 -0.034 0.000 2.467 209 W HA 0.045 4.771 4.660 0.110 0.000 0.275 209 W C 2.584 179.090 176.519 -0.022 0.000 1.239 209 W CA 1.074 58.403 57.345 -0.026 0.000 1.266 209 W CB -1.185 28.263 29.460 -0.019 0.000 1.112 209 W HN 0.398 nan 8.180 nan 0.000 0.576 210 A N 0.405 123.333 122.820 0.180 0.000 1.873 210 A HA -0.166 4.220 4.320 0.110 0.000 0.215 210 A C 2.094 179.716 177.584 0.064 0.000 1.186 210 A CA 1.479 53.575 52.037 0.098 0.000 0.616 210 A CB -1.059 17.979 19.000 0.065 0.000 0.823 210 A HN 0.227 nan 8.150 nan 0.000 0.442 211 L N -0.519 120.728 121.223 0.040 0.000 1.989 211 L HA -0.194 4.212 4.340 0.110 0.000 0.211 211 L C 2.848 179.739 176.870 0.035 0.000 1.071 211 L CA 1.682 56.533 54.840 0.017 0.000 0.749 211 L CB -0.425 41.624 42.059 -0.016 0.000 0.890 211 L HN 0.399 nan 8.230 nan 0.000 0.431 212 A N -0.817 122.043 122.820 0.067 0.000 1.986 212 A HA -0.266 4.120 4.320 0.110 0.000 0.220 212 A C 2.226 179.847 177.584 0.062 0.000 1.171 212 A CA 1.901 53.985 52.037 0.077 0.000 0.640 212 A CB -0.635 18.454 19.000 0.148 0.000 0.811 212 A HN 0.568 nan 8.150 nan 0.000 0.451 213 E N 0.284 120.524 120.200 0.067 0.000 2.072 213 E HA -0.161 4.255 4.350 0.110 0.000 0.191 213 E C 1.936 178.551 176.600 0.025 0.000 0.985 213 E CA 1.212 57.635 56.400 0.038 0.000 0.801 213 E CB -0.195 29.526 29.700 0.036 0.000 0.750 213 E HN 0.670 nan 8.360 nan 0.000 0.452 214 K N -0.099 120.316 120.400 0.025 0.000 2.063 214 K HA -0.109 4.277 4.320 0.110 0.000 0.208 214 K C 2.314 178.921 176.600 0.012 0.000 1.048 214 K CA 1.556 57.852 56.287 0.015 0.000 0.928 214 K CB -0.174 32.333 32.500 0.012 0.000 0.713 214 K HN 0.192 nan 8.250 nan 0.000 0.442 215 M N 0.128 119.737 119.600 0.015 0.000 2.229 215 M HA -0.100 4.447 4.480 0.110 0.000 0.264 215 M C 2.366 178.672 176.300 0.010 0.000 1.063 215 M CA 1.254 56.561 55.300 0.011 0.000 1.114 215 M CB -0.311 32.295 32.600 0.012 0.000 1.387 215 M HN 0.170 nan 8.290 nan 0.000 0.420 216 A N 0.449 123.276 122.820 0.012 0.000 2.015 216 A HA -0.061 4.325 4.320 0.110 0.000 0.219 216 A C 2.050 179.637 177.584 0.005 0.000 1.163 216 A CA 1.167 53.209 52.037 0.008 0.000 0.646 216 A CB -0.687 18.317 19.000 0.007 0.000 0.806 216 A HN 0.472 nan 8.150 nan 0.000 0.448 217 L N -2.357 118.869 121.223 0.005 0.000 2.270 217 L HA 0.193 4.599 4.340 0.110 0.000 0.210 217 L C 1.885 178.757 176.870 0.003 0.000 1.104 217 L CA 0.923 55.765 54.840 0.003 0.000 0.804 217 L CB -0.037 42.025 42.059 0.004 0.000 0.937 217 L HN 0.553 nan 8.230 nan 0.000 0.450 218 G N -1.072 107.730 108.800 0.004 0.000 2.902 218 G HA2 -0.156 3.870 3.960 0.110 0.000 0.215 218 G HA3 -0.156 3.870 3.960 0.110 0.000 0.215 218 G C -0.015 174.887 174.900 0.004 0.000 0.976 218 G CA -0.542 44.560 45.100 0.004 0.000 0.794 218 G HN 0.132 nan 8.290 nan 0.000 0.557 219 E N 1.023 121.226 120.200 0.004 0.000 2.452 219 E HA 0.482 4.898 4.350 0.110 0.000 0.261 219 E C 1.253 177.855 176.600 0.003 0.000 0.987 219 E CA 0.250 56.652 56.400 0.004 0.000 0.926 219 E CB 0.389 30.091 29.700 0.004 0.000 0.934 219 E HN 0.239 nan 8.360 nan 0.000 0.452 220 R N 2.742 123.243 120.500 0.003 0.000 2.539 220 R HA 0.008 4.414 4.340 0.110 0.000 0.342 220 R C -0.320 175.982 176.300 0.002 0.000 0.941 220 R CA 0.015 56.117 56.100 0.003 0.000 1.146 220 R CB 0.051 30.353 30.300 0.004 0.000 1.541 220 R HN 0.683 nan 8.270 nan 0.000 0.525 221 Q N 2.041 121.841 119.800 0.000 0.000 2.513 221 Q HA 0.154 4.560 4.340 0.110 0.000 0.227 221 Q C 0.627 176.624 176.000 -0.004 0.000 1.257 221 Q CA -0.093 55.709 55.803 -0.001 0.000 0.915 221 Q CB 0.349 29.085 28.738 -0.002 0.000 1.507 221 Q HN -0.074 nan 8.270 nan 0.000 0.543 222 I N 1.966 122.535 120.570 -0.002 0.000 2.163 222 I HA -0.273 3.963 4.170 0.110 0.000 0.243 222 I C 1.223 177.330 176.117 -0.016 0.000 1.085 222 I CA 1.264 62.561 61.300 -0.005 0.000 1.347 222 I CB -0.775 37.228 38.000 0.007 0.000 1.044 222 I HN 0.600 nan 8.210 nan 0.000 0.408 223 D N 0.811 121.203 120.400 -0.014 0.000 2.144 223 D HA -0.084 4.623 4.640 0.110 0.000 0.199 223 D C 2.248 178.531 176.300 -0.029 0.000 0.984 223 D CA 1.452 55.438 54.000 -0.024 0.000 0.834 223 D CB 0.028 40.819 40.800 -0.016 0.000 0.955 223 D HN 0.327 nan 8.370 nan 0.000 0.465 224 A N 0.208 123.016 122.820 -0.020 0.000 1.897 224 A HA -0.046 4.340 4.320 0.110 0.000 0.215 224 A C 2.317 179.886 177.584 -0.024 0.000 1.181 224 A CA 0.598 52.623 52.037 -0.019 0.000 0.620 224 A CB -0.711 18.282 19.000 -0.012 0.000 0.821 224 A HN 0.180 nan 8.150 nan 0.000 0.443 225 L N -0.465 120.744 121.223 -0.023 0.000 1.990 225 L HA -0.255 4.151 4.340 0.110 0.000 0.213 225 L C 2.604 179.449 176.870 -0.042 0.000 1.072 225 L CA 1.568 56.392 54.840 -0.026 0.000 0.755 225 L CB -0.627 41.419 42.059 -0.022 0.000 0.889 225 L HN 0.383 nan 8.230 nan 0.000 0.432 226 L N -0.863 120.326 121.223 -0.055 0.000 2.093 226 L HA -0.199 4.207 4.340 0.110 0.000 0.208 226 L C 2.526 179.348 176.870 -0.080 0.000 1.085 226 L CA 1.175 55.964 54.840 -0.084 0.000 0.755 226 L CB -0.501 41.487 42.059 -0.118 0.000 0.904 226 L HN 0.290 nan 8.230 nan 0.000 0.435 227 E N 0.068 120.231 120.200 -0.061 0.000 2.031 227 E HA -0.288 4.128 4.350 0.110 0.000 0.193 227 E C 2.026 178.603 176.600 -0.038 0.000 0.994 227 E CA 1.359 57.730 56.400 -0.049 0.000 0.800 227 E CB -0.071 29.608 29.700 -0.036 0.000 0.752 227 E HN 0.409 nan 8.360 nan 0.000 0.447 228 E N 0.462 120.643 120.200 -0.031 0.000 2.086 228 E HA -0.312 4.104 4.350 0.110 0.000 0.205 228 E C 1.953 178.535 176.600 -0.030 0.000 1.027 228 E CA 1.674 58.060 56.400 -0.024 0.000 0.830 228 E CB -0.133 29.555 29.700 -0.019 0.000 0.751 228 E HN 0.271 nan 8.360 nan 0.000 0.456 229 A N 0.465 123.257 122.820 -0.046 0.000 1.929 229 A HA 0.011 4.397 4.320 0.110 0.000 0.216 229 A C 2.330 179.875 177.584 -0.064 0.000 1.176 229 A CA 1.577 53.578 52.037 -0.059 0.000 0.628 229 A CB -0.631 18.320 19.000 -0.082 0.000 0.816 229 A HN 0.418 nan 8.150 nan 0.000 0.444 230 A N -0.139 122.642 122.820 -0.064 0.000 1.972 230 A HA 0.195 4.581 4.320 0.110 0.000 0.219 230 A C 2.410 179.983 177.584 -0.019 0.000 1.169 230 A CA 1.864 53.871 52.037 -0.051 0.000 0.635 230 A CB -0.769 18.198 19.000 -0.056 0.000 0.810 230 A HN 0.932 nan 8.150 nan 0.000 0.446 231 A N -0.835 121.975 122.820 -0.016 0.000 1.872 231 A HA -0.126 4.261 4.320 0.110 0.000 0.214 231 A C 2.158 179.750 177.584 0.013 0.000 1.187 231 A CA 1.936 53.973 52.037 -0.000 0.000 0.614 231 A CB -0.474 18.524 19.000 -0.004 0.000 0.826 231 A HN 0.529 nan 8.150 nan 0.000 0.442 232 Q N -0.022 119.782 119.800 0.007 0.000 2.079 232 Q HA -0.033 4.373 4.340 0.110 0.000 0.200 232 Q C 1.851 177.880 176.000 0.048 0.000 0.974 232 Q CA 1.531 57.347 55.803 0.021 0.000 0.840 232 Q CB -0.540 28.203 28.738 0.009 0.000 0.898 232 Q HN 0.619 nan 8.270 nan 0.000 0.430 233 L N -0.175 121.065 121.223 0.027 0.000 2.021 233 L HA -0.269 4.137 4.340 0.110 0.000 0.215 233 L C 2.397 179.373 176.870 0.177 0.000 1.074 233 L CA 1.392 56.285 54.840 0.089 0.000 0.760 233 L CB -0.604 41.433 42.059 -0.037 0.000 0.889 233 L HN 0.312 nan 8.230 nan 0.000 0.433 234 L N -0.329 120.957 121.223 0.104 0.000 2.046 234 L HA -0.223 4.183 4.340 0.110 0.000 0.208 234 L C 2.918 179.833 176.870 0.074 0.000 1.077 234 L CA 1.563 56.457 54.840 0.090 0.000 0.747 234 L CB -0.555 41.535 42.059 0.053 0.000 0.896 234 L HN 0.392 nan 8.230 nan 0.000 0.432 235 R N -0.279 120.257 120.500 0.061 0.000 2.148 235 R HA -0.071 4.336 4.340 0.110 0.000 0.227 235 R C 1.424 177.753 176.300 0.049 0.000 1.103 235 R CA 1.347 57.474 56.100 0.045 0.000 0.983 235 R CB -0.389 29.930 30.300 0.033 0.000 0.874 235 R HN 0.248 nan 8.270 nan 0.000 0.451 236 V N 0.112 120.074 119.914 0.079 0.000 3.621 236 V HA 0.317 4.504 4.120 0.110 0.000 0.285 236 V C 1.206 177.318 176.094 0.030 0.000 1.346 236 V CA 0.554 62.895 62.300 0.068 0.000 1.104 236 V CB 0.600 32.482 31.823 0.098 0.000 0.913 236 V HN 0.705 nan 8.190 nan 0.000 0.432 237 G N -0.383 108.442 108.800 0.042 0.000 2.205 237 G HA2 -0.183 3.843 3.960 0.110 0.000 0.180 237 G HA3 -0.183 3.843 3.960 0.110 0.000 0.180 237 G C -0.153 174.702 174.900 -0.074 0.000 1.004 237 G CA -0.625 44.453 45.100 -0.036 0.000 0.670 237 G HN 0.295 nan 8.290 nan 0.000 0.496 238 F N 1.536 121.503 119.950 0.029 0.000 2.370 238 F HA 0.598 5.192 4.527 0.111 0.000 0.324 238 F C 1.048 176.885 175.800 0.062 0.000 1.116 238 F CA 0.211 58.241 58.000 0.050 0.000 1.123 238 F CB 1.548 40.566 39.000 0.030 0.000 1.238 238 F HN -0.104 nan 8.300 nan 0.000 0.536 239 T N 4.844 119.604 114.554 0.344 0.000 2.853 239 T HA 0.252 4.668 4.350 0.110 0.000 0.317 239 T C -2.549 172.314 174.700 0.272 0.000 1.059 239 T CA -1.481 60.769 62.100 0.249 0.000 0.954 239 T CB 0.487 69.473 68.868 0.197 0.000 0.994 239 T HN 0.178 nan 8.240 nan 0.000 0.479 240 P HA 0.121 nan 4.420 nan 0.000 0.267 240 P C -0.107 177.262 177.300 0.114 0.000 1.200 240 P CA -0.145 63.001 63.100 0.076 0.000 0.772 240 P CB 0.894 32.595 31.700 0.001 0.000 0.855 241 D N 0.765 121.214 120.400 0.082 0.000 2.506 241 D HA 0.143 4.850 4.640 0.110 0.000 0.272 241 D C -0.044 176.248 176.300 -0.014 0.000 1.214 241 D CA -0.722 53.333 54.000 0.092 0.000 1.067 241 D CB 0.670 41.529 40.800 0.097 0.000 1.117 241 D HN 0.289 nan 8.370 nan 0.000 0.578 242 E N -0.067 120.120 120.200 -0.020 0.000 2.413 242 E HA 0.151 4.567 4.350 0.110 0.000 0.263 242 E C -0.510 175.848 176.600 -0.403 0.000 1.015 242 E CA 0.146 56.417 56.400 -0.215 0.000 0.916 242 E CB 0.593 30.206 29.700 -0.145 0.000 0.947 242 E HN 0.243 nan 8.360 nan 0.000 0.440 243 L N 3.790 124.620 121.223 -0.656 0.000 2.330 243 L HA 0.571 4.977 4.340 0.110 0.000 0.271 243 L C -0.668 175.617 176.870 -0.975 0.000 1.013 243 L CA -0.795 53.687 54.840 -0.596 0.000 0.816 243 L CB 0.841 42.719 42.059 -0.301 0.000 1.287 243 L HN 0.452 nan 8.230 nan 0.000 0.435 244 F N 1.503 121.427 119.950 -0.043 0.000 2.613 244 F HA 0.621 5.216 4.527 0.114 0.000 0.310 244 F C -0.401 175.370 175.800 -0.050 0.000 1.085 244 F CA -0.609 57.370 58.000 -0.036 0.000 0.945 244 F CB 1.954 40.939 39.000 -0.026 0.000 1.298 244 F HN 0.120 nan 8.300 nan 0.000 0.455 245 I N 3.376 124.035 120.570 0.148 0.000 2.468 245 I HA 0.541 4.777 4.170 0.110 0.000 0.285 245 I C -0.689 175.467 176.117 0.065 0.000 1.039 245 I CA -0.607 60.732 61.300 0.064 0.000 1.074 245 I CB 1.421 39.434 38.000 0.021 0.000 1.228 245 I HN 0.472 nan 8.210 nan 0.000 0.436 246 R N 3.142 123.661 120.500 0.031 0.000 2.855 246 R HA 0.344 4.750 4.340 0.110 0.000 0.266 246 R C -0.984 175.317 176.300 0.002 0.000 1.034 246 R CA -1.001 55.112 56.100 0.021 0.000 0.944 246 R CB 1.336 31.642 30.300 0.011 0.000 1.219 246 R HN 0.581 nan 8.270 nan 0.000 0.474 247 D N 0.791 121.197 120.400 0.010 0.000 2.493 247 D HA 0.013 4.719 4.640 0.110 0.000 0.240 247 D C 0.663 176.983 176.300 0.033 0.000 1.142 247 D CA 0.312 54.322 54.000 0.015 0.000 0.872 247 D CB 1.183 41.992 40.800 0.016 0.000 1.173 247 D HN 0.529 nan 8.370 nan 0.000 0.467 248 A N 3.960 126.805 122.820 0.043 0.000 2.067 248 A HA -0.157 4.229 4.320 0.110 0.000 0.219 248 A C 1.884 179.576 177.584 0.180 0.000 1.158 248 A CA 1.315 53.419 52.037 0.111 0.000 0.661 248 A CB -0.151 18.906 19.000 0.095 0.000 0.801 248 A HN 0.811 nan 8.150 nan 0.000 0.452 249 E N -0.654 119.597 120.200 0.086 0.000 2.127 249 E HA -0.093 4.323 4.350 0.110 0.000 0.191 249 E C 1.885 178.493 176.600 0.015 0.000 0.964 249 E CA 1.317 57.744 56.400 0.046 0.000 0.832 249 E CB 0.101 29.816 29.700 0.025 0.000 0.790 249 E HN 0.612 nan 8.360 nan 0.000 0.465 250 T N -1.882 112.679 114.554 0.012 0.000 3.014 250 T HA 0.185 4.601 4.350 0.110 0.000 0.250 250 T C 1.308 175.996 174.700 -0.020 0.000 1.060 250 T CA 0.258 62.351 62.100 -0.012 0.000 1.040 250 T CB 0.062 68.924 68.868 -0.010 0.000 0.971 250 T HN 0.295 nan 8.240 nan 0.000 0.497 251 L N -0.525 120.700 121.223 0.004 0.000 4.696 251 L HA -0.189 4.217 4.340 0.110 0.000 0.425 251 L C -0.003 176.846 176.870 -0.034 0.000 1.115 251 L CA 0.355 55.187 54.840 -0.014 0.000 0.996 251 L CB -1.834 40.199 42.059 -0.043 0.000 2.077 251 L HN 0.426 nan 8.230 nan 0.000 0.792 252 Q N 0.046 119.836 119.800 -0.017 0.000 2.249 252 Q HA 0.422 4.829 4.340 0.110 0.000 0.226 252 Q C -1.978 174.026 176.000 0.006 0.000 0.983 252 Q CA -1.788 54.008 55.803 -0.011 0.000 0.930 252 Q CB 0.170 28.904 28.738 -0.007 0.000 1.193 252 Q HN -0.060 nan 8.270 nan 0.000 0.508 253 P HA -0.029 nan 4.420 nan 0.000 0.265 253 P C -0.256 177.055 177.300 0.019 0.000 1.187 253 P CA 0.263 63.379 63.100 0.027 0.000 0.766 253 P CB 0.322 32.040 31.700 0.030 0.000 0.820 254 L N 2.180 123.414 121.223 0.020 0.000 2.543 254 L HA 0.093 4.499 4.340 0.110 0.000 0.285 254 L C 1.271 178.149 176.870 0.013 0.000 1.236 254 L CA 0.827 55.675 54.840 0.015 0.000 0.871 254 L CB -0.250 41.817 42.059 0.014 0.000 1.121 254 L HN 0.516 nan 8.230 nan 0.000 0.501 255 T N -1.548 113.012 114.554 0.010 0.000 2.858 255 T HA 0.367 4.783 4.350 0.110 0.000 0.285 255 T C 0.799 175.503 174.700 0.008 0.000 1.052 255 T CA -0.909 61.196 62.100 0.009 0.000 1.009 255 T CB 1.483 70.356 68.868 0.008 0.000 1.241 255 T HN 0.144 nan 8.240 nan 0.000 0.542 256 V N 1.271 121.190 119.914 0.007 0.000 3.141 256 V HA -0.027 4.159 4.120 0.110 0.000 0.265 256 V C 2.128 178.226 176.094 0.006 0.000 1.126 256 V CA 1.876 64.180 62.300 0.006 0.000 1.141 256 V CB -1.243 30.584 31.823 0.006 0.000 0.743 256 V HN 1.023 nan 8.190 nan 0.000 0.492 257 D N -0.775 119.629 120.400 0.007 0.000 2.348 257 D HA -0.034 4.672 4.640 0.110 0.000 0.211 257 D C 0.970 177.275 176.300 0.008 0.000 0.998 257 D CA 0.227 54.231 54.000 0.007 0.000 0.873 257 D CB -0.237 40.566 40.800 0.006 0.000 0.925 257 D HN 0.341 nan 8.370 nan 0.000 0.524 258 S N 0.593 116.299 115.700 0.009 0.000 2.525 258 S HA 0.031 4.567 4.470 0.110 0.000 0.285 258 S C 0.850 175.456 174.600 0.011 0.000 1.283 258 S CA -0.204 58.002 58.200 0.010 0.000 1.072 258 S CB 1.231 64.437 63.200 0.010 0.000 0.867 258 S HN 0.270 nan 8.310 nan 0.000 0.492 259 Q N 1.329 121.137 119.800 0.013 0.000 2.339 259 Q HA 0.151 4.557 4.340 0.110 0.000 0.205 259 Q C 0.557 176.565 176.000 0.014 0.000 0.925 259 Q CA 0.574 56.385 55.803 0.013 0.000 0.898 259 Q CB 0.397 29.143 28.738 0.015 0.000 1.013 259 Q HN 0.648 nan 8.270 nan 0.000 0.504 260 Q N -0.553 119.257 119.800 0.017 0.000 2.309 260 Q HA 0.627 5.033 4.340 0.110 0.000 0.273 260 Q C -1.940 174.064 176.000 0.008 0.000 1.040 260 Q CA -0.529 55.284 55.803 0.016 0.000 0.834 260 Q CB 2.073 30.828 28.738 0.028 0.000 1.345 260 Q HN 0.173 nan 8.270 nan 0.000 0.414 261 A N 2.075 124.891 122.820 -0.006 0.000 2.311 261 A HA 0.816 5.202 4.320 0.110 0.000 0.334 261 A C -1.348 176.194 177.584 -0.070 0.000 1.139 261 A CA -0.572 51.451 52.037 -0.024 0.000 0.830 261 A CB 1.901 20.892 19.000 -0.015 0.000 1.234 261 A HN 0.473 nan 8.150 nan 0.000 0.483 262 V N 2.408 122.252 119.914 -0.117 0.000 2.531 262 V HA 0.513 4.699 4.120 0.110 0.000 0.301 262 V C -0.843 175.161 176.094 -0.150 0.000 1.034 262 V CA -0.630 61.528 62.300 -0.237 0.000 0.865 262 V CB 1.284 32.763 31.823 -0.574 0.000 0.995 262 V HN 0.693 nan 8.190 nan 0.000 0.424 263 I N 7.459 127.952 120.570 -0.128 0.000 2.371 263 I HA 0.359 4.595 4.170 0.110 0.000 0.290 263 I C -0.556 175.506 176.117 -0.091 0.000 1.028 263 I CA -0.190 61.063 61.300 -0.078 0.000 1.345 263 I CB 1.054 39.014 38.000 -0.067 0.000 1.407 263 I HN 0.376 nan 8.210 nan 0.000 0.501 264 L N 7.371 128.583 121.223 -0.018 0.000 2.318 264 L HA 0.473 4.879 4.340 0.110 0.000 0.277 264 L C -0.380 176.504 176.870 0.023 0.000 1.008 264 L CA -0.368 54.486 54.840 0.023 0.000 0.846 264 L CB 0.935 43.066 42.059 0.121 0.000 1.220 264 L HN 0.486 nan 8.230 nan 0.000 0.423 265 M N 2.993 122.557 119.600 -0.060 0.000 2.363 265 M HA 0.774 5.320 4.480 0.110 0.000 0.343 265 M C -0.204 176.025 176.300 -0.118 0.000 1.165 265 M CA -0.425 54.802 55.300 -0.121 0.000 1.046 265 M CB 1.754 34.233 32.600 -0.202 0.000 1.648 265 M HN 0.602 nan 8.290 nan 0.000 0.452 266 A N 2.090 124.827 122.820 -0.138 0.000 2.517 266 A HA 0.956 5.342 4.320 0.110 0.000 0.297 266 A C -1.448 176.028 177.584 -0.180 0.000 1.050 266 A CA -0.448 51.498 52.037 -0.153 0.000 0.694 266 A CB 1.634 20.585 19.000 -0.082 0.000 1.277 266 A HN 1.076 nan 8.150 nan 0.000 0.400 267 A N 0.706 123.395 122.820 -0.219 0.000 2.594 267 A HA 0.654 5.040 4.320 0.110 0.000 0.296 267 A C -1.821 175.792 177.584 0.048 0.000 1.061 267 A CA -0.500 51.485 52.037 -0.088 0.000 0.689 267 A CB 0.504 19.345 19.000 -0.264 0.000 1.280 267 A HN 1.049 nan 8.150 nan 0.000 0.406 268 W N 0.634 122.056 121.300 0.203 0.000 2.316 268 W HA 0.625 5.351 4.660 0.111 0.000 0.321 268 W C -0.254 176.402 176.519 0.229 0.000 1.203 268 W CA -0.064 57.393 57.345 0.186 0.000 1.214 268 W CB 1.600 31.121 29.460 0.101 0.000 1.169 268 W HN 0.494 nan 8.180 nan 0.000 0.561 269 L N 4.117 125.560 121.223 0.367 0.000 2.471 269 L HA 0.561 4.967 4.340 0.110 0.000 0.263 269 L C 0.654 177.612 176.870 0.146 0.000 0.985 269 L CA 0.432 55.334 54.840 0.103 0.000 0.868 269 L CB 0.673 42.671 42.059 -0.101 0.000 1.203 269 L HN 0.755 nan 8.230 nan 0.000 0.429 270 G N 3.725 112.594 108.800 0.115 0.000 2.685 270 G HA2 -0.484 3.542 3.960 0.110 0.000 0.329 270 G HA3 -0.484 3.542 3.960 0.110 0.000 0.329 270 G C 0.990 176.013 174.900 0.205 0.000 1.271 270 G CA 0.825 45.990 45.100 0.107 0.000 1.003 270 G HN 0.769 nan 8.290 nan 0.000 0.549 271 K N 1.410 121.917 120.400 0.179 0.000 2.439 271 K HA 0.438 4.824 4.320 0.110 0.000 0.197 271 K C 1.065 177.890 176.600 0.376 0.000 1.041 271 K CA 1.244 57.653 56.287 0.203 0.000 0.970 271 K CB -0.287 32.259 32.500 0.077 0.000 0.773 271 K HN 0.926 nan 8.250 nan 0.000 0.479 272 A N 1.091 124.139 122.820 0.381 0.000 2.331 272 A HA 0.404 4.790 4.320 0.110 0.000 0.320 272 A C -1.055 176.551 177.584 0.038 0.000 1.138 272 A CA -0.797 51.404 52.037 0.273 0.000 0.790 272 A CB 0.949 20.069 19.000 0.199 0.000 1.206 272 A HN 0.309 nan 8.150 nan 0.000 0.470 273 R N 3.478 123.693 120.500 -0.475 0.000 2.205 273 R HA 0.512 4.918 4.340 0.110 0.000 0.342 273 R C -1.192 174.861 176.300 -0.411 0.000 1.058 273 R CA -0.252 55.268 56.100 -0.967 0.000 0.904 273 R CB 0.081 29.382 30.300 -1.664 0.000 1.089 273 R HN 0.737 nan 8.270 nan 0.000 0.471 274 L N 6.702 127.783 121.223 -0.237 0.000 2.343 274 L HA 0.553 4.959 4.340 0.110 0.000 0.275 274 L C 0.279 177.044 176.870 -0.174 0.000 1.056 274 L CA -0.930 53.832 54.840 -0.130 0.000 0.804 274 L CB 1.398 43.463 42.059 0.009 0.000 1.203 274 L HN 0.631 nan 8.230 nan 0.000 0.440 275 I N -1.816 118.669 120.570 -0.142 0.000 3.074 275 I HA 0.766 5.002 4.170 0.110 0.000 0.310 275 I C -1.495 174.548 176.117 -0.124 0.000 1.153 275 I CA -0.614 60.606 61.300 -0.132 0.000 0.993 275 I CB 2.596 40.542 38.000 -0.089 0.000 1.237 275 I HN 0.419 nan 8.210 nan 0.000 0.443 276 D N 1.436 121.759 120.400 -0.130 0.000 2.671 276 D HA 0.497 5.203 4.640 0.110 0.000 0.273 276 D C -1.989 174.238 176.300 -0.122 0.000 1.264 276 D CA -0.277 53.639 54.000 -0.140 0.000 0.788 276 D CB 2.574 43.234 40.800 -0.233 0.000 1.324 276 D HN 0.966 nan 8.370 nan 0.000 0.424 277 N N -0.047 118.584 118.700 -0.114 0.000 2.823 277 N HA 0.580 5.386 4.740 0.110 0.000 0.251 277 N C -1.845 173.607 175.510 -0.096 0.000 1.392 277 N CA -0.733 52.247 53.050 -0.116 0.000 0.864 277 N CB 1.849 40.268 38.487 -0.113 0.000 1.481 277 N HN 0.196 nan 8.380 nan 0.000 0.508 278 Q N 0.514 120.255 119.800 -0.100 0.000 2.295 278 Q HA 0.502 4.908 4.340 0.110 0.000 0.268 278 Q C -2.041 173.926 176.000 -0.054 0.000 1.010 278 Q CA -0.390 55.404 55.803 -0.014 0.000 0.856 278 Q CB 1.541 30.313 28.738 0.057 0.000 1.349 278 Q HN 0.745 nan 8.270 nan 0.000 0.412 279 L N 2.998 124.207 121.223 -0.023 0.000 2.397 279 L HA 0.605 5.011 4.340 0.110 0.000 0.271 279 L C -0.555 176.319 176.870 0.007 0.000 1.148 279 L CA -0.696 54.127 54.840 -0.030 0.000 0.825 279 L CB 1.117 43.182 42.059 0.011 0.000 1.117 279 L HN 0.443 nan 8.230 nan 0.000 0.456 280 V N 1.822 121.734 119.914 -0.004 0.000 2.443 280 V HA 0.166 4.352 4.120 0.110 0.000 0.293 280 V C -0.505 175.594 176.094 0.008 0.000 1.021 280 V CA -0.756 61.550 62.300 0.009 0.000 0.848 280 V CB 1.795 33.621 31.823 0.005 0.000 0.998 280 V HN 0.639 nan 8.190 nan 0.000 0.424 281 D N 4.163 124.570 120.400 0.012 0.000 2.383 281 D HA 0.404 5.110 4.640 0.110 0.000 0.252 281 D C -0.128 176.177 176.300 0.009 0.000 1.166 281 D CA 0.321 54.327 54.000 0.011 0.000 0.879 281 D CB 0.753 41.560 40.800 0.011 0.000 1.164 281 D HN 0.390 nan 8.370 nan 0.000 0.462 282 L N 0.000 121.228 121.223 0.009 0.000 2.949 282 L HA 0.000 4.406 4.340 0.110 0.000 0.249 282 L CA 0.000 54.844 54.840 0.007 0.000 0.813 282 L CB 0.000 42.063 42.059 0.007 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502