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 3ngb_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGQ MKKPGESMRI ScRASGYEFI DcTLNWIRLA PGKRPEWMGW DATA SEQUENCE LPRGGAVNYA RPLQGRVTMT RDVYSDTAFL ELTVDDTAVY FcTRGKNcDF DATA SEQUENCE EHWGRGTPVI VSSPSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.028 0.000 1.003 1 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 2 V N 1.991 121.886 119.914 -0.032 0.000 2.599 2 V HA 0.119 4.240 4.120 0.001 0.000 0.300 2 V C 0.070 176.115 176.094 -0.082 0.000 1.034 2 V CA 0.834 63.041 62.300 -0.153 0.000 1.115 2 V CB 1.260 32.620 31.823 -0.773 0.000 0.934 2 V HN 0.484 nan 8.190 nan 0.000 0.485 3 Q N 3.898 123.704 119.800 0.011 0.000 2.281 3 Q HA 0.520 4.861 4.340 0.001 0.000 0.263 3 Q C -2.178 173.864 176.000 0.069 0.000 0.989 3 Q CA -0.820 55.014 55.803 0.052 0.000 0.852 3 Q CB 1.901 30.668 28.738 0.049 0.000 1.337 3 Q HN 0.581 nan 8.270 nan 0.000 0.418 4 L N 3.609 124.880 121.223 0.081 0.000 2.305 4 L HA 0.543 4.884 4.340 0.001 0.000 0.284 4 L C -0.864 176.041 176.870 0.057 0.000 1.013 4 L CA -0.541 54.338 54.840 0.065 0.000 0.819 4 L CB 1.909 43.999 42.059 0.052 0.000 1.227 4 L HN 0.432 nan 8.230 nan 0.000 0.417 5 V N 3.905 123.836 119.914 0.028 0.000 2.384 5 V HA 0.511 4.632 4.120 0.001 0.000 0.287 5 V C 0.055 176.159 176.094 0.017 0.000 1.020 5 V CA -0.736 61.580 62.300 0.026 0.000 0.850 5 V CB 1.421 33.250 31.823 0.009 0.000 0.987 5 V HN 0.748 nan 8.190 nan 0.000 0.436 6 Q N 1.823 121.645 119.800 0.038 0.000 2.286 6 Q HA 0.630 4.971 4.340 0.001 0.000 0.250 6 Q C 0.086 176.110 176.000 0.039 0.000 1.021 6 Q CA -0.678 55.154 55.803 0.049 0.000 0.930 6 Q CB 1.907 30.691 28.738 0.076 0.000 1.266 6 Q HN 0.844 nan 8.270 nan 0.000 0.491 7 S N -0.937 114.792 115.700 0.048 0.000 2.693 7 S HA 0.615 5.086 4.470 0.001 0.000 0.276 7 S C 0.380 174.995 174.600 0.025 0.000 1.192 7 S CA -0.514 57.706 58.200 0.033 0.000 0.994 7 S CB 0.976 64.198 63.200 0.037 0.000 1.012 7 S HN 0.706 nan 8.310 nan 0.000 0.550 8 G N -0.291 108.520 108.800 0.017 0.000 2.664 8 G HA2 0.459 4.420 3.960 0.001 0.000 0.242 8 G HA3 0.459 4.420 3.960 0.001 0.000 0.242 8 G C 0.506 175.408 174.900 0.002 0.000 1.225 8 G CA -0.354 44.752 45.100 0.011 0.000 0.849 8 G HN 1.022 nan 8.290 nan 0.000 0.581 9 G N -1.059 107.741 108.800 0.001 0.000 2.636 9 G HA2 0.487 4.448 3.960 0.001 0.000 0.246 9 G HA3 0.487 4.448 3.960 0.001 0.000 0.246 9 G C -0.312 174.582 174.900 -0.009 0.000 1.216 9 G CA -0.286 44.812 45.100 -0.003 0.000 0.854 9 G HN 0.656 nan 8.290 nan 0.000 0.572 10 Q N -0.412 119.378 119.800 -0.016 0.000 2.345 10 Q HA 0.412 4.752 4.340 0.001 0.000 0.275 10 Q C -0.768 175.223 176.000 -0.014 0.000 1.063 10 Q CA -0.557 55.233 55.803 -0.022 0.000 0.819 10 Q CB 2.855 31.565 28.738 -0.046 0.000 1.356 10 Q HN 0.467 nan 8.270 nan 0.000 0.418 11 M N 2.104 121.698 119.600 -0.009 0.000 2.101 11 M HA 0.482 4.962 4.480 0.001 0.000 0.340 11 M C -0.729 175.567 176.300 -0.007 0.000 1.057 11 M CA -0.675 54.624 55.300 -0.001 0.000 0.984 11 M CB 1.061 33.663 32.600 0.003 0.000 1.560 11 M HN 0.295 nan 8.290 nan 0.000 0.435 12 K N 2.255 122.653 120.400 -0.004 0.000 2.313 12 K HA 0.674 4.995 4.320 0.001 0.000 0.235 12 K C -0.935 175.669 176.600 0.006 0.000 1.035 12 K CA -0.585 55.697 56.287 -0.009 0.000 0.868 12 K CB 1.857 34.342 32.500 -0.025 0.000 1.232 12 K HN 0.397 nan 8.250 nan 0.000 0.459 13 K N 1.093 121.494 120.400 0.003 0.000 2.318 13 K HA 0.471 4.791 4.320 0.001 0.000 0.249 13 K C -2.568 174.039 176.600 0.011 0.000 0.942 13 K CA -2.185 54.111 56.287 0.014 0.000 0.808 13 K CB 1.538 34.044 32.500 0.010 0.000 1.189 13 K HN 0.291 nan 8.250 nan 0.000 0.428 14 P HA -0.086 nan 4.420 nan 0.000 0.262 14 P C 0.598 177.898 177.300 0.001 0.000 1.182 14 P CA 1.132 64.242 63.100 0.016 0.000 0.761 14 P CB 0.463 32.179 31.700 0.026 0.000 0.795 15 G N 2.026 110.821 108.800 -0.009 0.000 2.308 15 G HA2 -0.204 3.756 3.960 0.001 0.000 0.221 15 G HA3 -0.204 3.756 3.960 0.001 0.000 0.221 15 G C 0.241 175.126 174.900 -0.025 0.000 1.032 15 G CA -0.263 44.827 45.100 -0.017 0.000 0.623 15 G HN 0.539 nan 8.290 nan 0.000 0.506 16 E N 0.816 121.001 120.200 -0.025 0.000 2.421 16 E HA 0.544 4.895 4.350 0.001 0.000 0.253 16 E C 0.692 177.262 176.600 -0.050 0.000 1.277 16 E CA 0.317 56.696 56.400 -0.035 0.000 0.968 16 E CB 0.762 30.444 29.700 -0.031 0.000 1.040 16 E HN 0.636 nan 8.360 nan 0.000 0.512 17 S N -0.384 115.278 115.700 -0.062 0.000 2.709 17 S HA 0.708 5.179 4.470 0.001 0.000 0.302 17 S C -0.534 174.005 174.600 -0.101 0.000 1.127 17 S CA -1.023 57.125 58.200 -0.086 0.000 0.905 17 S CB 1.259 64.405 63.200 -0.090 0.000 1.151 17 S HN 0.563 nan 8.310 nan 0.000 0.510 18 M N 0.187 119.703 119.600 -0.140 0.000 2.619 18 M HA 0.725 5.205 4.480 0.001 0.000 0.297 18 M C -1.322 174.873 176.300 -0.174 0.000 1.229 18 M CA -0.725 54.478 55.300 -0.162 0.000 0.860 18 M CB 2.181 34.644 32.600 -0.228 0.000 1.741 18 M HN 0.666 nan 8.290 nan 0.000 0.462 19 R N 2.868 123.284 120.500 -0.140 0.000 2.538 19 R HA 0.755 5.096 4.340 0.001 0.000 0.292 19 R C -1.338 174.916 176.300 -0.076 0.000 1.008 19 R CA -0.651 55.386 56.100 -0.106 0.000 0.896 19 R CB 2.550 32.828 30.300 -0.038 0.000 1.187 19 R HN 0.944 nan 8.270 nan 0.000 0.440 20 I N -0.947 119.561 120.570 -0.104 0.000 2.730 20 I HA 0.620 4.791 4.170 0.001 0.000 0.298 20 I C -0.180 175.977 176.117 0.067 0.000 1.089 20 I CA -0.773 60.507 61.300 -0.033 0.000 1.041 20 I CB 2.396 40.349 38.000 -0.078 0.000 1.235 20 I HN 0.563 nan 8.210 nan 0.000 0.423 21 S N 3.849 119.603 115.700 0.089 0.000 2.681 21 S HA 0.685 5.155 4.470 0.001 0.000 0.299 21 S C -0.544 174.110 174.600 0.090 0.000 1.113 21 S CA -0.637 57.525 58.200 -0.063 0.000 1.013 21 S CB 1.767 64.835 63.200 -0.219 0.000 1.076 21 S HN 0.965 nan 8.310 nan 0.000 0.534 22 c N 2.385 120.962 118.600 -0.038 0.000 3.384 22 c HA 0.499 5.070 4.570 0.001 0.000 0.294 22 c C -0.161 173.885 174.090 -0.072 0.000 1.062 22 c CA -0.460 55.850 56.329 -0.033 0.000 1.325 22 c CB -0.894 41.529 42.510 -0.145 0.000 1.793 22 c HN 1.051 nan 8.230 nan 0.000 0.563 23 R N 3.178 123.622 120.500 -0.092 0.000 2.347 23 R HA 0.593 4.934 4.340 0.001 0.000 0.304 23 R C 0.229 176.501 176.300 -0.047 0.000 1.072 23 R CA 0.366 56.398 56.100 -0.112 0.000 0.980 23 R CB 0.810 31.039 30.300 -0.119 0.000 0.986 23 R HN 0.824 nan 8.270 nan 0.000 0.448 24 A N 2.991 125.793 122.820 -0.030 0.000 2.306 24 A HA 0.569 4.890 4.320 0.001 0.000 0.330 24 A C -0.865 176.651 177.584 -0.114 0.000 1.146 24 A CA -0.476 51.577 52.037 0.027 0.000 0.827 24 A CB 1.283 20.402 19.000 0.198 0.000 1.178 24 A HN 0.829 nan 8.150 nan 0.000 0.490 25 S N -0.274 115.383 115.700 -0.072 0.000 2.543 25 S HA 0.675 5.145 4.470 0.001 0.000 0.271 25 S C 0.086 174.678 174.600 -0.013 0.000 1.148 25 S CA 0.126 58.264 58.200 -0.104 0.000 0.914 25 S CB 1.109 64.270 63.200 -0.066 0.000 1.096 25 S HN 2.624 nan 8.310 nan 0.000 0.471 26 G N 0.689 109.469 108.800 -0.033 0.000 2.175 26 G HA2 0.049 4.010 3.960 0.001 0.000 0.182 26 G HA3 0.049 4.010 3.960 0.001 0.000 0.182 26 G C -0.418 174.585 174.900 0.171 0.000 1.003 26 G CA 0.463 45.602 45.100 0.066 0.000 0.666 26 G HN 2.168 nan 8.290 nan 0.000 0.506 27 Y N -2.179 118.111 120.300 -0.018 0.000 2.741 27 Y HA 0.722 5.273 4.550 0.001 0.000 0.339 27 Y C -0.761 175.155 175.900 0.028 0.000 1.226 27 Y CA -1.739 56.356 58.100 -0.008 0.000 1.072 27 Y CB 0.345 38.785 38.460 -0.033 0.000 1.331 27 Y HN -0.066 nan 8.280 nan 0.000 0.453 28 E N 1.996 122.277 120.200 0.135 0.000 2.159 28 E HA 0.049 4.400 4.350 0.001 0.000 0.272 28 E C 0.214 176.862 176.600 0.081 0.000 1.138 28 E CA 0.031 56.471 56.400 0.065 0.000 0.915 28 E CB 0.290 30.049 29.700 0.097 0.000 1.028 28 E HN 0.778 nan 8.360 nan 0.000 0.423 29 F N 4.065 123.877 119.950 -0.230 0.000 2.120 29 F HA -0.244 4.283 4.527 0.001 0.000 0.300 29 F C 1.922 177.743 175.800 0.035 0.000 1.095 29 F CA 1.696 59.588 58.000 -0.180 0.000 1.249 29 F CB -0.032 38.859 39.000 -0.181 0.000 0.995 29 F HN 0.551 nan 8.300 nan 0.000 0.480 30 I N -2.985 117.636 120.570 0.085 0.000 3.291 30 I HA -0.059 4.112 4.170 0.001 0.000 0.279 30 I C 1.133 177.245 176.117 -0.008 0.000 1.294 30 I CA 1.019 62.331 61.300 0.020 0.000 1.428 30 I CB -0.590 37.464 38.000 0.090 0.000 1.070 30 I HN -0.055 nan 8.210 nan 0.000 0.478 31 D N 0.896 121.314 120.400 0.030 0.000 2.240 31 D HA 0.117 4.758 4.640 0.001 0.000 0.206 31 D C 0.469 176.758 176.300 -0.018 0.000 0.963 31 D CA 0.552 54.566 54.000 0.024 0.000 0.863 31 D CB 0.185 41.023 40.800 0.063 0.000 0.973 31 D HN 0.373 nan 8.370 nan 0.000 0.501 32 c N 0.868 119.463 118.600 -0.008 0.000 2.411 32 c HA 0.497 5.068 4.570 0.001 0.000 0.330 32 c C 0.446 174.458 174.090 -0.129 0.000 1.224 32 c CA -0.736 55.544 56.329 -0.080 0.000 1.770 32 c CB 1.561 43.986 42.510 -0.142 0.000 2.297 32 c HN 0.110 nan 8.230 nan 0.000 0.507 33 T N 3.329 117.798 114.554 -0.142 0.000 2.913 33 T HA 0.419 4.770 4.350 0.001 0.000 0.297 33 T C -0.315 174.343 174.700 -0.069 0.000 1.029 33 T CA -0.161 61.862 62.100 -0.128 0.000 1.104 33 T CB 0.509 69.244 68.868 -0.222 0.000 0.964 33 T HN 0.320 nan 8.240 nan 0.000 0.532 34 L N 3.368 124.583 121.223 -0.012 0.000 2.330 34 L HA 0.540 4.881 4.340 0.001 0.000 0.271 34 L C 0.049 176.938 176.870 0.032 0.000 1.013 34 L CA -0.417 54.391 54.840 -0.055 0.000 0.816 34 L CB 1.633 43.630 42.059 -0.104 0.000 1.287 34 L HN 0.579 nan 8.230 nan 0.000 0.435 35 N N 1.564 120.160 118.700 -0.175 0.000 2.312 35 N HA 0.427 5.168 4.740 0.001 0.000 0.296 35 N C -1.842 173.401 175.510 -0.445 0.000 1.193 35 N CA -0.350 52.636 53.050 -0.106 0.000 0.773 35 N CB 1.932 40.397 38.487 -0.038 0.000 1.435 35 N HN 0.430 nan 8.380 nan 0.000 0.484 36 W N 1.437 122.657 121.300 -0.132 0.000 2.554 36 W HA 0.524 5.185 4.660 0.001 0.000 0.324 36 W C -0.591 175.859 176.519 -0.116 0.000 1.018 36 W CA -0.522 56.764 57.345 -0.099 0.000 1.243 36 W CB 1.039 30.469 29.460 -0.050 0.000 1.345 36 W HN 0.135 nan 8.180 nan 0.000 0.441 37 I N 4.246 124.915 120.570 0.165 0.000 2.406 37 I HA 0.451 4.622 4.170 0.001 0.000 0.290 37 I C 0.111 176.375 176.117 0.246 0.000 0.999 37 I CA -1.467 59.943 61.300 0.183 0.000 1.124 37 I CB 1.447 39.532 38.000 0.142 0.000 1.289 37 I HN 0.506 nan 8.210 nan 0.000 0.441 38 R N 5.983 126.524 120.500 0.069 0.000 2.474 38 R HA 0.822 5.163 4.340 0.001 0.000 0.295 38 R C -1.446 174.869 176.300 0.024 0.000 0.980 38 R CA -0.699 55.292 56.100 -0.183 0.000 0.934 38 R CB 1.658 31.598 30.300 -0.600 0.000 1.101 38 R HN 0.586 nan 8.270 nan 0.000 0.469 39 L N 2.685 123.947 121.223 0.065 0.000 2.442 39 L HA 0.531 4.872 4.340 0.001 0.000 0.261 39 L C -0.785 176.135 176.870 0.084 0.000 1.000 39 L CA -0.683 54.242 54.840 0.141 0.000 0.882 39 L CB 1.781 44.011 42.059 0.284 0.000 1.207 39 L HN 0.975 nan 8.230 nan 0.000 0.443 40 A N 4.781 127.631 122.820 0.051 0.000 2.305 40 A HA 0.828 5.149 4.320 0.001 0.000 0.322 40 A C -2.502 175.123 177.584 0.068 0.000 1.187 40 A CA -1.491 50.579 52.037 0.056 0.000 0.825 40 A CB 0.470 19.498 19.000 0.047 0.000 1.164 40 A HN 0.368 nan 8.150 nan 0.000 0.498 41 P HA 0.309 nan 4.420 nan 0.000 0.267 41 P C 0.855 178.198 177.300 0.071 0.000 1.205 41 P CA 1.695 64.835 63.100 0.068 0.000 0.765 41 P CB 0.667 32.407 31.700 0.066 0.000 0.828 42 G N 1.401 110.239 108.800 0.063 0.000 2.160 42 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 42 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 42 G C -0.112 174.824 174.900 0.059 0.000 1.022 42 G CA -0.063 45.075 45.100 0.064 0.000 0.741 42 G HN 0.577 nan 8.290 nan 0.000 0.508 43 K N -1.036 119.398 120.400 0.057 0.000 2.533 43 K HA 0.504 4.824 4.320 0.001 0.000 0.272 43 K C 0.195 176.830 176.600 0.059 0.000 0.985 43 K CA -1.197 55.124 56.287 0.056 0.000 0.876 43 K CB 1.724 34.257 32.500 0.056 0.000 1.452 43 K HN 0.169 nan 8.250 nan 0.000 0.439 44 R N 1.373 121.911 120.500 0.063 0.000 2.590 44 R HA 0.143 4.484 4.340 0.001 0.000 0.274 44 R C -2.275 174.082 176.300 0.094 0.000 1.061 44 R CA -1.548 54.597 56.100 0.075 0.000 1.081 44 R CB -0.312 30.035 30.300 0.078 0.000 0.984 44 R HN 0.251 nan 8.270 nan 0.000 0.448 45 P HA -0.080 nan 4.420 nan 0.000 0.263 45 P C -0.897 176.512 177.300 0.182 0.000 1.195 45 P CA 0.396 63.590 63.100 0.156 0.000 0.762 45 P CB 0.462 32.279 31.700 0.195 0.000 0.799 46 E N 2.929 123.231 120.200 0.169 0.000 2.133 46 E HA 0.190 4.540 4.350 0.001 0.000 0.274 46 E C -1.156 175.594 176.600 0.250 0.000 0.930 46 E CA -0.928 55.585 56.400 0.188 0.000 0.770 46 E CB 0.602 30.369 29.700 0.112 0.000 1.104 46 E HN 0.368 nan 8.360 nan 0.000 0.403 47 W N 6.759 128.140 121.300 0.135 0.000 2.356 47 W HA 0.147 4.807 4.660 0.001 0.000 0.311 47 W C 0.134 176.740 176.519 0.144 0.000 1.328 47 W CA -0.108 57.330 57.345 0.154 0.000 1.251 47 W CB 0.628 30.201 29.460 0.189 0.000 1.280 47 W HN 0.703 nan 8.180 nan 0.000 0.524 48 M N 5.111 124.443 119.600 -0.447 0.000 2.486 48 M HA 0.313 4.793 4.480 0.001 0.000 0.264 48 M C 0.920 176.713 176.300 -0.844 0.000 1.125 48 M CA 0.969 56.015 55.300 -0.424 0.000 1.144 48 M CB 0.055 32.576 32.600 -0.133 0.000 1.353 48 M HN 0.583 nan 8.290 nan 0.000 0.466 49 G N 0.160 107.981 108.800 -1.633 0.000 2.337 49 G HA2 0.103 4.064 3.960 0.001 0.000 0.310 49 G HA3 0.103 4.064 3.960 0.001 0.000 0.310 49 G C -2.006 172.649 174.900 -0.408 0.000 1.534 49 G CA -1.045 43.197 45.100 -1.431 0.000 0.982 49 G HN 0.393 nan 8.290 nan 0.000 0.672 50 W N 0.801 122.197 121.300 0.161 0.000 2.578 50 W HA 0.890 5.550 4.660 0.001 0.000 0.364 50 W C -0.828 175.797 176.519 0.177 0.000 1.144 50 W CA -1.089 56.422 57.345 0.277 0.000 1.242 50 W CB 1.444 31.155 29.460 0.417 0.000 1.382 50 W HN 0.855 nan 8.180 nan 0.000 0.625 51 L N 0.448 122.105 121.223 0.724 0.000 2.363 51 L HA 0.551 4.892 4.340 0.001 0.000 0.239 51 L C -2.392 174.702 176.870 0.374 0.000 1.172 51 L CA -1.405 53.762 54.840 0.545 0.000 1.126 51 L CB 2.077 44.353 42.059 0.362 0.000 1.616 51 L HN 0.110 nan 8.230 nan 0.000 0.457 52 P HA 0.208 nan 4.420 nan 0.000 0.330 52 P C -1.015 176.343 177.300 0.097 0.000 1.107 52 P CA -0.163 62.961 63.100 0.039 0.000 1.224 52 P CB 0.630 32.212 31.700 -0.197 0.000 1.303 53 R N 1.160 121.692 120.500 0.053 0.000 2.413 53 R HA 0.375 4.715 4.340 0.001 0.000 0.333 53 R C 1.156 177.503 176.300 0.080 0.000 1.074 53 R CA 1.283 57.421 56.100 0.063 0.000 0.982 53 R CB -1.599 28.721 30.300 0.033 0.000 0.981 53 R HN 0.286 nan 8.270 nan 0.000 0.452 54 G N 2.311 111.166 108.800 0.091 0.000 2.267 54 G HA2 -0.314 3.646 3.960 0.001 0.000 0.257 54 G HA3 -0.314 3.646 3.960 0.001 0.000 0.257 54 G C 0.832 175.794 174.900 0.103 0.000 0.998 54 G CA 0.155 45.308 45.100 0.087 0.000 0.620 54 G HN 1.577 nan 8.290 nan 0.000 0.529 55 G N -0.498 108.378 108.800 0.126 0.000 2.136 55 G HA2 0.227 4.188 3.960 0.001 0.000 0.242 55 G HA3 0.227 4.188 3.960 0.001 0.000 0.242 55 G C 0.801 175.785 174.900 0.140 0.000 0.989 55 G CA 1.040 46.228 45.100 0.146 0.000 0.682 55 G HN 2.359 nan 8.290 nan 0.000 0.522 56 A N -0.930 121.984 122.820 0.157 0.000 2.540 56 A HA 0.626 4.947 4.320 0.001 0.000 0.239 56 A C 0.571 178.289 177.584 0.223 0.000 1.061 56 A CA 0.935 53.078 52.037 0.176 0.000 0.758 56 A CB 1.154 20.294 19.000 0.233 0.000 0.991 56 A HN 1.684 nan 8.150 nan 0.000 0.502 57 V N 2.541 122.426 119.914 -0.049 0.000 3.078 57 V HA 0.675 4.796 4.120 0.001 0.000 0.311 57 V C -1.241 174.324 176.094 -0.881 0.000 1.138 57 V CA -0.843 61.220 62.300 -0.396 0.000 1.007 57 V CB 2.439 34.005 31.823 -0.427 0.000 1.045 57 V HN 1.020 nan 8.190 nan 0.000 0.432 58 N N 3.466 121.399 118.700 -1.279 0.000 2.609 58 N HA 0.357 5.097 4.740 0.001 0.000 0.268 58 N C -1.755 173.359 175.510 -0.661 0.000 1.106 58 N CA -0.319 52.096 53.050 -1.060 0.000 0.823 58 N CB 0.723 38.380 38.487 -1.384 0.000 1.263 58 N HN 0.493 nan 8.380 nan 0.000 0.533 59 Y N 1.049 121.166 120.300 -0.305 0.000 2.309 59 Y HA 0.503 5.054 4.550 0.001 0.000 0.327 59 Y C 1.176 176.987 175.900 -0.149 0.000 1.172 59 Y CA -1.147 56.793 58.100 -0.267 0.000 1.280 59 Y CB 0.501 38.855 38.460 -0.177 0.000 1.234 59 Y HN 0.442 nan 8.280 nan 0.000 0.512 60 A N 3.980 126.790 122.820 -0.015 0.000 2.462 60 A HA 0.171 4.492 4.320 0.001 0.000 0.243 60 A C 1.506 179.155 177.584 0.108 0.000 1.076 60 A CA -0.406 51.714 52.037 0.137 0.000 0.773 60 A CB 0.226 19.304 19.000 0.129 0.000 1.010 60 A HN 0.998 nan 8.150 nan 0.000 0.493 61 R N 1.398 121.973 120.500 0.125 0.000 2.094 61 R HA -0.154 4.186 4.340 0.001 0.000 0.239 61 R C -0.800 175.533 176.300 0.054 0.000 1.137 61 R CA 2.251 58.400 56.100 0.083 0.000 0.943 61 R CB -1.387 28.960 30.300 0.079 0.000 0.850 61 R HN 0.610 nan 8.270 nan 0.000 0.433 62 P HA -0.120 nan 4.420 nan 0.000 0.223 62 P C 0.787 178.091 177.300 0.007 0.000 1.144 62 P CA 1.277 64.398 63.100 0.034 0.000 0.783 62 P CB 0.106 31.834 31.700 0.047 0.000 0.771 63 L N -2.309 118.909 121.223 -0.008 0.000 2.701 63 L HA 0.143 4.483 4.340 0.001 0.000 0.238 63 L C 0.802 177.610 176.870 -0.104 0.000 1.106 63 L CA -0.090 54.713 54.840 -0.062 0.000 0.898 63 L CB -0.126 41.879 42.059 -0.091 0.000 1.188 63 L HN -0.127 nan 8.230 nan 0.000 0.508 64 Q N 0.476 120.250 119.800 -0.044 0.000 2.263 64 Q HA 0.178 4.518 4.340 0.001 0.000 0.289 64 Q C 1.111 177.072 176.000 -0.065 0.000 1.061 64 Q CA 1.073 56.856 55.803 -0.033 0.000 0.927 64 Q CB 0.475 29.247 28.738 0.056 0.000 1.154 64 Q HN 0.409 nan 8.270 nan 0.000 0.378 65 G N 2.811 111.544 108.800 -0.112 0.000 2.313 65 G HA2 -0.277 3.684 3.960 0.001 0.000 0.215 65 G HA3 -0.277 3.684 3.960 0.001 0.000 0.215 65 G C 0.932 175.752 174.900 -0.132 0.000 1.023 65 G CA 0.124 45.170 45.100 -0.091 0.000 0.626 65 G HN 0.592 nan 8.290 nan 0.000 0.503 66 R N -0.411 119.990 120.500 -0.165 0.000 2.225 66 R HA 0.502 4.842 4.340 0.001 0.000 0.194 66 R C 0.975 177.129 176.300 -0.244 0.000 0.957 66 R CA 0.681 56.682 56.100 -0.164 0.000 1.042 66 R CB 0.842 31.072 30.300 -0.117 0.000 1.004 66 R HN 0.346 nan 8.270 nan 0.000 0.509 67 V N 1.053 120.746 119.914 -0.369 0.000 2.644 67 V HA 0.370 4.491 4.120 0.001 0.000 0.295 67 V C -0.772 174.878 176.094 -0.739 0.000 1.053 67 V CA 0.298 62.296 62.300 -0.504 0.000 0.987 67 V CB 1.842 33.351 31.823 -0.523 0.000 1.006 67 V HN 0.111 nan 8.190 nan 0.000 0.472 68 T N 7.657 121.899 114.554 -0.520 0.000 3.172 68 T HA 0.482 4.833 4.350 0.001 0.000 0.320 68 T C -0.828 173.810 174.700 -0.104 0.000 1.085 68 T CA -0.364 61.548 62.100 -0.313 0.000 1.052 68 T CB 1.123 69.885 68.868 -0.175 0.000 1.107 68 T HN 0.644 nan 8.240 nan 0.000 0.458 69 M N 3.079 122.771 119.600 0.153 0.000 2.321 69 M HA 0.620 5.101 4.480 0.001 0.000 0.315 69 M C 0.149 176.584 176.300 0.224 0.000 1.052 69 M CA -0.682 54.727 55.300 0.182 0.000 0.936 69 M CB 2.313 35.084 32.600 0.285 0.000 1.639 69 M HN 0.790 nan 8.290 nan 0.000 0.433 70 T N -0.653 114.055 114.554 0.257 0.000 2.669 70 T HA 0.965 5.316 4.350 0.001 0.000 0.283 70 T C -0.978 173.970 174.700 0.413 0.000 1.019 70 T CA -0.960 61.301 62.100 0.269 0.000 1.039 70 T CB 2.363 71.332 68.868 0.168 0.000 1.374 70 T HN 0.814 nan 8.240 nan 0.000 0.523 71 R N 0.227 120.968 120.500 0.403 0.000 2.728 71 R HA 0.463 4.804 4.340 0.001 0.000 0.274 71 R C -2.630 173.896 176.300 0.377 0.000 1.032 71 R CA -0.499 55.899 56.100 0.496 0.000 0.866 71 R CB 0.613 31.227 30.300 0.523 0.000 1.263 71 R HN 0.780 nan 8.270 nan 0.000 0.475 72 D N 1.983 122.583 120.400 0.332 0.000 2.454 72 D HA 0.259 4.900 4.640 0.001 0.000 0.247 72 D C 0.885 177.215 176.300 0.050 0.000 1.129 72 D CA -0.447 53.670 54.000 0.196 0.000 0.877 72 D CB 1.880 42.808 40.800 0.214 0.000 1.082 72 D HN 0.265 nan 8.370 nan 0.000 0.537 73 V N 4.155 124.149 119.914 0.134 0.000 2.287 73 V HA -0.279 3.842 4.120 0.001 0.000 0.248 73 V C 2.048 178.137 176.094 -0.008 0.000 1.053 73 V CA 1.574 63.947 62.300 0.122 0.000 1.027 73 V CB -0.836 31.122 31.823 0.226 0.000 0.646 73 V HN 0.646 nan 8.190 nan 0.000 0.447 74 Y N 0.389 120.660 120.300 -0.048 0.000 2.293 74 Y HA -0.192 4.358 4.550 0.001 0.000 0.291 74 Y C 2.758 178.589 175.900 -0.116 0.000 1.137 74 Y CA 1.740 59.803 58.100 -0.062 0.000 1.202 74 Y CB -0.022 38.423 38.460 -0.025 0.000 0.990 74 Y HN 0.242 nan 8.280 nan 0.000 0.537 75 S N -0.644 115.005 115.700 -0.085 0.000 2.527 75 S HA -0.045 4.426 4.470 0.001 0.000 0.222 75 S C 0.288 174.675 174.600 -0.356 0.000 0.985 75 S CA 0.954 59.054 58.200 -0.167 0.000 0.921 75 S CB -0.412 62.786 63.200 -0.003 0.000 0.772 75 S HN 0.656 nan 8.310 nan 0.000 0.529 76 D N 0.836 120.874 120.400 -0.604 0.000 2.945 76 D HA -0.102 4.539 4.640 0.001 0.000 0.225 76 D C -0.472 175.201 176.300 -1.046 0.000 1.158 76 D CA 1.236 54.564 54.000 -1.120 0.000 0.805 76 D CB -1.791 38.624 40.800 -0.641 0.000 1.098 76 D HN 0.375 nan 8.370 nan 0.000 0.426 77 T N -0.199 113.948 114.554 -0.680 0.000 2.855 77 T HA 0.761 5.112 4.350 0.001 0.000 0.281 77 T C 0.069 174.678 174.700 -0.152 0.000 1.007 77 T CA -0.135 61.736 62.100 -0.381 0.000 1.009 77 T CB 2.136 70.796 68.868 -0.346 0.000 0.983 77 T HN 0.228 nan 8.240 nan 0.000 0.455 78 A N 2.506 125.278 122.820 -0.081 0.000 2.350 78 A HA 0.880 5.201 4.320 0.001 0.000 0.324 78 A C -1.268 176.316 177.584 0.001 0.000 1.118 78 A CA -0.651 51.506 52.037 0.199 0.000 0.783 78 A CB 0.619 19.859 19.000 0.400 0.000 1.236 78 A HN 0.691 nan 8.150 nan 0.000 0.457 79 F N 0.651 120.805 119.950 0.340 0.000 2.561 79 F HA 0.722 5.250 4.527 0.001 0.000 0.321 79 F C -0.259 175.506 175.800 -0.058 0.000 1.065 79 F CA -0.865 57.232 58.000 0.163 0.000 0.934 79 F CB 2.169 41.206 39.000 0.062 0.000 1.215 79 F HN 0.473 nan 8.300 nan 0.000 0.471 80 L N 1.823 122.905 121.223 -0.234 0.000 2.408 80 L HA 0.613 4.953 4.340 0.001 0.000 0.268 80 L C -1.095 175.546 176.870 -0.382 0.000 0.986 80 L CA -0.261 54.197 54.840 -0.636 0.000 0.820 80 L CB 1.982 43.077 42.059 -1.606 0.000 1.303 80 L HN 0.753 nan 8.230 nan 0.000 0.411 81 E N 4.312 124.318 120.200 -0.323 0.000 2.367 81 E HA 0.795 5.145 4.350 0.001 0.000 0.273 81 E C -2.009 174.433 176.600 -0.263 0.000 0.903 81 E CA -0.657 55.594 56.400 -0.248 0.000 0.764 81 E CB 1.877 31.477 29.700 -0.167 0.000 1.252 81 E HN 0.716 nan 8.360 nan 0.000 0.446 82 L N 1.645 122.848 121.223 -0.034 0.000 2.612 82 L HA 0.385 4.725 4.340 0.001 0.000 0.256 82 L C -0.774 176.096 176.870 0.001 0.000 0.949 82 L CA -0.648 54.181 54.840 -0.018 0.000 0.867 82 L CB 2.438 44.484 42.059 -0.022 0.000 1.417 82 L HN 0.621 nan 8.230 nan 0.000 0.414 83 T N -0.427 114.137 114.554 0.017 0.000 2.916 83 T HA 0.289 4.640 4.350 0.001 0.000 0.292 83 T C 0.482 175.218 174.700 0.060 0.000 1.064 83 T CA -0.234 61.883 62.100 0.028 0.000 1.011 83 T CB 2.131 71.007 68.868 0.014 0.000 1.152 83 T HN 0.371 nan 8.240 nan 0.000 0.510 84 V N 1.972 121.936 119.914 0.083 0.000 2.867 84 V HA -0.034 4.087 4.120 0.001 0.000 0.260 84 V C 1.346 177.517 176.094 0.129 0.000 1.099 84 V CA 2.184 64.566 62.300 0.136 0.000 1.122 84 V CB -0.539 31.428 31.823 0.241 0.000 0.708 84 V HN 0.817 nan 8.190 nan 0.000 0.490 85 D N -0.218 120.237 120.400 0.091 0.000 2.347 85 D HA -0.043 4.598 4.640 0.001 0.000 0.213 85 D C 1.318 177.671 176.300 0.088 0.000 0.985 85 D CA 0.652 54.700 54.000 0.081 0.000 0.879 85 D CB -0.120 40.707 40.800 0.046 0.000 0.919 85 D HN 0.500 nan 8.370 nan 0.000 0.526 86 D N 0.302 120.763 120.400 0.102 0.000 2.336 86 D HA -0.014 4.626 4.640 0.001 0.000 0.229 86 D C 0.062 176.487 176.300 0.208 0.000 1.061 86 D CA 0.332 54.423 54.000 0.151 0.000 0.875 86 D CB 0.003 40.881 40.800 0.130 0.000 0.904 86 D HN -0.020 nan 8.370 nan 0.000 0.525 87 T N 1.444 116.090 114.554 0.153 0.000 2.751 87 T HA 0.486 4.836 4.350 0.001 0.000 0.290 87 T C 0.226 175.008 174.700 0.137 0.000 0.919 87 T CA -0.062 62.131 62.100 0.155 0.000 1.136 87 T CB 0.768 69.710 68.868 0.123 0.000 0.875 87 T HN 0.130 nan 8.240 nan 0.000 0.532 88 A N 3.224 126.151 122.820 0.178 0.000 2.511 88 A HA 0.662 4.983 4.320 0.001 0.000 0.293 88 A C -1.352 176.298 177.584 0.109 0.000 1.098 88 A CA -0.756 51.318 52.037 0.061 0.000 0.643 88 A CB 0.889 19.807 19.000 -0.136 0.000 1.302 88 A HN 0.500 nan 8.150 nan 0.000 0.446 89 V N 1.378 121.308 119.914 0.028 0.000 2.333 89 V HA 0.399 4.520 4.120 0.001 0.000 0.274 89 V C -1.297 174.726 176.094 -0.119 0.000 1.028 89 V CA -0.175 62.119 62.300 -0.009 0.000 0.851 89 V CB 0.233 32.035 31.823 -0.037 0.000 1.000 89 V HN 0.605 nan 8.190 nan 0.000 0.456 90 Y N 5.106 125.319 120.300 -0.144 0.000 2.350 90 Y HA 0.572 5.123 4.550 0.001 0.000 0.340 90 Y C -0.024 175.820 175.900 -0.094 0.000 1.006 90 Y CA -0.558 57.552 58.100 0.018 0.000 1.166 90 Y CB 0.633 39.150 38.460 0.095 0.000 1.168 90 Y HN 0.486 nan 8.280 nan 0.000 0.502 91 F N 1.982 122.136 119.950 0.340 0.000 2.523 91 F HA 0.611 5.139 4.527 0.001 0.000 0.329 91 F C -0.033 175.751 175.800 -0.026 0.000 1.061 91 F CA -1.165 56.970 58.000 0.225 0.000 0.967 91 F CB 1.234 40.450 39.000 0.359 0.000 1.218 91 F HN 0.480 nan 8.300 nan 0.000 0.480 92 c N 0.312 118.850 118.600 -0.104 0.000 2.382 92 c HA 0.942 5.513 4.570 0.001 0.000 0.327 92 c C -0.203 173.591 174.090 -0.493 0.000 1.250 92 c CA -0.571 55.379 56.329 -0.632 0.000 1.707 92 c CB 0.271 42.205 42.510 -0.959 0.000 2.272 92 c HN 0.949 nan 8.230 nan 0.000 0.506 93 T N 0.681 114.823 114.554 -0.686 0.000 2.906 93 T HA 0.763 5.114 4.350 0.001 0.000 0.295 93 T C -0.960 173.467 174.700 -0.456 0.000 1.075 93 T CA -0.611 61.012 62.100 -0.796 0.000 1.005 93 T CB 1.825 69.689 68.868 -1.673 0.000 1.136 93 T HN 1.099 nan 8.240 nan 0.000 0.498 94 R N 0.251 120.619 120.500 -0.220 0.000 2.604 94 R HA 0.585 4.926 4.340 0.001 0.000 0.281 94 R C 0.298 176.661 176.300 0.105 0.000 1.020 94 R CA -0.609 55.469 56.100 -0.038 0.000 0.899 94 R CB 1.857 32.094 30.300 -0.105 0.000 1.205 94 R HN 1.080 nan 8.270 nan 0.000 0.450 95 G N 1.802 110.657 108.800 0.093 0.000 2.614 95 G HA2 -0.067 3.894 3.960 0.001 0.000 0.239 95 G HA3 -0.067 3.894 3.960 0.001 0.000 0.239 95 G C 0.633 175.539 174.900 0.010 0.000 1.240 95 G CA -0.219 44.900 45.100 0.030 0.000 0.842 95 G HN 0.791 nan 8.290 nan 0.000 0.584 96 K N 0.310 120.685 120.400 -0.043 0.000 2.113 96 K HA -0.161 4.160 4.320 0.001 0.000 0.208 96 K C 0.754 177.346 176.600 -0.013 0.000 1.047 96 K CA 1.690 57.947 56.287 -0.050 0.000 0.928 96 K CB -0.081 32.374 32.500 -0.075 0.000 0.716 96 K HN 0.716 nan 8.250 nan 0.000 0.446 97 N N -1.947 116.725 118.700 -0.047 0.000 2.455 97 N HA 0.063 4.804 4.740 0.001 0.000 0.278 97 N C 0.043 175.504 175.510 -0.083 0.000 1.291 97 N CA -0.738 52.277 53.050 -0.058 0.000 0.780 97 N CB 0.998 39.455 38.487 -0.050 0.000 1.520 97 N HN -0.058 nan 8.380 nan 0.000 0.486 98 c N -0.532 118.015 118.600 -0.088 0.000 2.472 98 c HA 0.046 4.617 4.570 0.001 0.000 0.278 98 c C 1.212 175.245 174.090 -0.096 0.000 1.447 98 c CA 0.357 56.627 56.329 -0.098 0.000 1.773 98 c CB -1.188 41.274 42.510 -0.080 0.000 1.793 98 c HN 0.676 nan 8.230 nan 0.000 0.544 99 D N 0.298 120.648 120.400 -0.084 0.000 2.277 99 D HA 0.020 4.660 4.640 0.001 0.000 0.208 99 D C 0.061 176.300 176.300 -0.102 0.000 0.962 99 D CA 0.860 54.809 54.000 -0.084 0.000 0.865 99 D CB -0.093 40.667 40.800 -0.067 0.000 0.939 99 D HN 0.371 nan 8.370 nan 0.000 0.510 100 F N 0.683 120.608 119.950 -0.042 0.000 2.307 100 F HA 0.294 4.821 4.527 0.001 0.000 0.369 100 F C 1.451 177.273 175.800 0.037 0.000 1.076 100 F CA -1.317 56.613 58.000 -0.117 0.000 1.149 100 F CB 0.808 39.605 39.000 -0.338 0.000 1.410 100 F HN -0.194 nan 8.300 nan 0.000 0.481 101 E N 1.385 121.615 120.200 0.051 0.000 2.250 101 E HA -0.016 4.335 4.350 0.001 0.000 0.192 101 E C -0.337 176.172 176.600 -0.150 0.000 0.986 101 E CA 0.438 56.774 56.400 -0.107 0.000 0.849 101 E CB 0.250 29.727 29.700 -0.372 0.000 0.797 101 E HN 0.637 nan 8.360 nan 0.000 0.482 102 H N -1.036 118.114 119.070 0.133 0.000 2.511 102 H HA 0.295 4.851 4.556 0.001 0.000 0.328 102 H C -1.488 173.858 175.328 0.030 0.000 1.044 102 H CA -0.764 55.352 56.048 0.114 0.000 1.212 102 H CB 0.606 30.374 29.762 0.011 0.000 1.428 102 H HN 0.044 nan 8.280 nan 0.000 0.483 103 W N 1.424 122.783 121.300 0.099 0.000 2.761 103 W HA 0.542 5.202 4.660 0.001 0.000 0.340 103 W C 0.559 177.152 176.519 0.123 0.000 1.072 103 W CA -0.987 56.394 57.345 0.059 0.000 1.215 103 W CB 1.416 30.858 29.460 -0.030 0.000 1.420 103 W HN 0.722 nan 8.180 nan 0.000 0.519 104 G N 1.025 110.052 108.800 0.377 0.000 2.572 104 G HA2 0.202 4.163 3.960 0.001 0.000 0.261 104 G HA3 0.202 4.163 3.960 0.001 0.000 0.261 104 G C 0.578 175.735 174.900 0.428 0.000 1.197 104 G CA -0.629 44.651 45.100 0.300 0.000 0.870 104 G HN 0.631 nan 8.290 nan 0.000 0.548 105 R N 0.076 120.735 120.500 0.265 0.000 2.241 105 R HA 0.154 4.495 4.340 0.001 0.000 0.224 105 R C 1.284 177.727 176.300 0.239 0.000 1.101 105 R CA 0.883 57.133 56.100 0.251 0.000 0.995 105 R CB -0.255 30.128 30.300 0.140 0.000 0.870 105 R HN 0.982 nan 8.270 nan 0.000 0.463 106 G N -0.240 108.591 108.800 0.052 0.000 2.784 106 G HA2 -0.163 3.798 3.960 0.001 0.000 0.686 106 G HA3 -0.163 3.798 3.960 0.001 0.000 0.686 106 G C -0.658 174.091 174.900 -0.252 0.000 1.156 106 G CA -0.915 43.861 45.100 -0.539 0.000 0.757 106 G HN 0.032 nan 8.290 nan 0.000 0.642 107 T N 4.476 118.888 114.554 -0.237 0.000 3.060 107 T HA 0.575 4.925 4.350 0.001 0.000 0.367 107 T C -2.424 172.273 174.700 -0.005 0.000 1.229 107 T CA -0.834 61.234 62.100 -0.053 0.000 1.104 107 T CB 1.790 70.676 68.868 0.030 0.000 1.083 107 T HN 0.450 nan 8.240 nan 0.000 0.524 108 P HA 0.270 nan 4.420 nan 0.000 0.268 108 P C -0.846 176.491 177.300 0.062 0.000 1.204 108 P CA -0.283 62.841 63.100 0.041 0.000 0.768 108 P CB 0.663 32.377 31.700 0.023 0.000 0.842 109 V N 5.425 125.410 119.914 0.120 0.000 2.577 109 V HA 0.400 4.520 4.120 0.001 0.000 0.303 109 V C -0.021 176.129 176.094 0.093 0.000 1.042 109 V CA -0.396 61.949 62.300 0.075 0.000 0.872 109 V CB 1.817 33.654 31.823 0.024 0.000 0.998 109 V HN 0.373 nan 8.190 nan 0.000 0.423 110 I N 4.977 125.579 120.570 0.053 0.000 2.382 110 I HA 0.381 4.552 4.170 0.001 0.000 0.285 110 I C -0.446 175.699 176.117 0.047 0.000 1.007 110 I CA -0.781 60.553 61.300 0.056 0.000 1.142 110 I CB 1.943 39.967 38.000 0.040 0.000 1.289 110 I HN 0.268 nan 8.210 nan 0.000 0.453 111 V N 5.592 125.545 119.914 0.065 0.000 2.322 111 V HA 0.129 4.250 4.120 0.001 0.000 0.258 111 V C 0.581 176.720 176.094 0.075 0.000 1.074 111 V CA -0.374 61.962 62.300 0.060 0.000 0.909 111 V CB 0.596 32.460 31.823 0.068 0.000 1.090 111 V HN 0.842 nan 8.190 nan 0.000 0.486 112 S N 3.226 118.960 115.700 0.057 0.000 2.489 112 S HA 0.524 4.995 4.470 0.001 0.000 0.277 112 S C -0.011 174.636 174.600 0.080 0.000 1.230 112 S CA -0.475 57.762 58.200 0.062 0.000 1.053 112 S CB 1.532 64.752 63.200 0.033 0.000 0.955 112 S HN 0.588 nan 8.310 nan 0.000 0.488 113 S N 2.731 118.508 115.700 0.128 0.000 2.489 113 S HA 0.552 5.023 4.470 0.001 0.000 0.291 113 S C -1.716 172.967 174.600 0.139 0.000 1.151 113 S CA -1.622 56.667 58.200 0.149 0.000 1.082 113 S CB 0.656 63.995 63.200 0.231 0.000 1.019 113 S HN 0.630 nan 8.310 nan 0.000 0.492 114 P HA 0.066 nan 4.420 nan 0.000 0.222 114 P C 0.243 177.604 177.300 0.103 0.000 1.153 114 P CA 0.268 63.413 63.100 0.076 0.000 0.798 114 P CB 0.018 31.747 31.700 0.048 0.000 0.796 115 S N 0.177 115.953 115.700 0.127 0.000 2.549 115 S HA 0.292 4.763 4.470 0.001 0.000 0.286 115 S C 0.291 175.037 174.600 0.242 0.000 1.314 115 S CA 0.176 58.456 58.200 0.134 0.000 1.062 115 S CB -0.422 62.826 63.200 0.080 0.000 0.865 115 S HN 0.301 nan 8.310 nan 0.000 0.498 116 T N 1.734 116.411 114.554 0.205 0.000 2.841 116 T HA 0.667 5.018 4.350 0.001 0.000 0.296 116 T C -1.216 173.630 174.700 0.244 0.000 1.166 116 T CA -1.027 61.245 62.100 0.286 0.000 1.007 116 T CB 1.685 70.655 68.868 0.170 0.000 1.253 116 T HN 0.661 nan 8.240 nan 0.000 0.511 117 K N 0.063 120.659 120.400 0.325 0.000 2.550 117 K HA 0.566 4.886 4.320 0.001 0.000 0.252 117 K C -0.009 176.779 176.600 0.314 0.000 0.943 117 K CA -0.668 55.772 56.287 0.255 0.000 0.806 117 K CB 1.752 34.373 32.500 0.202 0.000 1.289 117 K HN 1.070 nan 8.250 nan 0.000 0.435 118 G N 3.564 112.497 108.800 0.222 0.000 2.483 118 G HA2 0.347 4.308 3.960 0.001 0.000 0.248 118 G HA3 0.347 4.308 3.960 0.001 0.000 0.248 118 G C -2.550 172.424 174.900 0.122 0.000 1.248 118 G CA -0.948 44.272 45.100 0.200 0.000 0.838 118 G HN 0.346 nan 8.290 nan 0.000 0.566 119 P HA 0.292 nan 4.420 nan 0.000 0.282 119 P C -0.480 176.770 177.300 -0.084 0.000 1.249 119 P CA -0.439 62.657 63.100 -0.005 0.000 0.806 119 P CB 1.450 33.029 31.700 -0.201 0.000 0.984 120 S N 1.182 116.811 115.700 -0.118 0.000 2.423 120 S HA 0.271 4.742 4.470 0.001 0.000 0.317 120 S C -0.022 174.187 174.600 -0.652 0.000 1.065 120 S CA -0.577 57.388 58.200 -0.391 0.000 1.111 120 S CB 0.046 63.036 63.200 -0.349 0.000 0.968 120 S HN 0.136 nan 8.310 nan 0.000 0.474 121 V N 5.580 125.153 119.914 -0.568 0.000 2.389 121 V HA 0.357 4.477 4.120 0.001 0.000 0.264 121 V C -0.632 175.161 176.094 -0.501 0.000 1.049 121 V CA -0.196 61.854 62.300 -0.417 0.000 0.932 121 V CB -0.489 31.189 31.823 -0.242 0.000 1.011 121 V HN 0.646 nan 8.190 nan 0.000 0.475 122 F N 6.299 126.262 119.950 0.022 0.000 2.480 122 F HA 0.599 5.126 4.527 0.001 0.000 0.329 122 F C -2.163 173.663 175.800 0.044 0.000 1.091 122 F CA -3.123 54.895 58.000 0.031 0.000 0.972 122 F CB 1.335 40.355 39.000 0.034 0.000 1.150 122 F HN 0.295 nan 8.300 nan 0.000 0.467 123 P HA 0.213 nan 4.420 nan 0.000 0.280 123 P C -0.641 176.757 177.300 0.163 0.000 1.244 123 P CA -0.261 62.943 63.100 0.173 0.000 0.784 123 P CB 0.766 32.553 31.700 0.145 0.000 0.913 124 L N 2.459 123.778 121.223 0.160 0.000 2.701 124 L HA 0.370 4.711 4.340 0.001 0.000 0.237 124 L C 0.715 177.648 176.870 0.104 0.000 1.204 124 L CA -0.484 54.430 54.840 0.125 0.000 1.109 124 L CB -0.876 41.261 42.059 0.130 0.000 1.409 124 L HN 0.358 nan 8.230 nan 0.000 0.428 125 A N 2.000 124.876 122.820 0.094 0.000 2.561 125 A HA 0.339 4.659 4.320 0.001 0.000 0.234 125 A C -1.961 175.655 177.584 0.054 0.000 1.055 125 A CA -0.552 51.533 52.037 0.080 0.000 0.756 125 A CB -0.517 18.526 19.000 0.073 0.000 0.986 125 A HN 0.374 nan 8.150 nan 0.000 0.505 126 P HA 0.140 nan 4.420 nan 0.000 0.267 126 P C 0.129 177.443 177.300 0.025 0.000 1.328 126 P CA 0.139 63.252 63.100 0.022 0.000 0.990 126 P CB 0.331 32.038 31.700 0.012 0.000 1.168 127 S N 1.584 117.296 115.700 0.021 0.000 2.607 127 S HA 0.183 4.654 4.470 0.001 0.000 0.272 127 S C 1.630 176.237 174.600 0.013 0.000 1.166 127 S CA 0.262 58.473 58.200 0.018 0.000 1.021 127 S CB 0.090 63.300 63.200 0.016 0.000 1.113 127 S HN 0.321 nan 8.310 nan 0.000 0.531 128 S N 0.006 115.713 115.700 0.011 0.000 2.436 128 S HA 0.065 4.535 4.470 0.001 0.000 0.228 128 S C 0.925 175.528 174.600 0.006 0.000 1.014 128 S CA 0.305 58.510 58.200 0.008 0.000 0.950 128 S CB -0.626 62.579 63.200 0.008 0.000 0.784 128 S HN 0.699 nan 8.310 nan 0.000 0.504 129 K N 2.132 122.535 120.400 0.005 0.000 2.827 129 K HA 0.250 4.570 4.320 0.001 0.000 0.222 129 K C 0.091 176.692 176.600 0.002 0.000 1.114 129 K CA 0.242 56.531 56.287 0.003 0.000 1.206 129 K CB 0.266 32.767 32.500 0.002 0.000 1.035 129 K HN 0.521 nan 8.250 nan 0.000 0.464 130 S N -1.050 114.651 115.700 0.002 0.000 3.022 130 S HA 0.016 4.486 4.470 0.001 0.000 0.247 130 S C -0.140 174.458 174.600 -0.004 0.000 0.845 130 S CA -0.749 57.452 58.200 0.001 0.000 1.104 130 S CB 0.152 63.355 63.200 0.004 0.000 1.228 130 S HN 0.123 nan 8.310 nan 0.000 0.532 131 T N -1.056 113.496 114.554 -0.003 0.000 2.930 131 T HA 0.577 4.928 4.350 0.001 0.000 0.313 131 T C -0.627 174.070 174.700 -0.005 0.000 1.019 131 T CA -0.377 61.719 62.100 -0.006 0.000 1.004 131 T CB 1.396 70.262 68.868 -0.003 0.000 0.987 131 T HN 0.085 nan 8.240 nan 0.000 0.456 132 S N 3.520 119.216 115.700 -0.007 0.000 2.642 132 S HA 0.589 5.059 4.470 0.001 0.000 0.309 132 S C 1.378 175.976 174.600 -0.004 0.000 1.125 132 S CA 0.763 58.961 58.200 -0.005 0.000 1.055 132 S CB -1.129 62.068 63.200 -0.004 0.000 1.157 132 S HN 1.731 nan 8.310 nan 0.000 0.513 133 G N 4.410 113.208 108.800 -0.002 0.000 2.543 133 G HA2 -0.265 3.696 3.960 0.001 0.000 0.286 133 G HA3 -0.265 3.696 3.960 0.001 0.000 0.286 133 G C 0.759 175.658 174.900 -0.002 0.000 1.153 133 G CA -0.002 45.097 45.100 -0.002 0.000 0.968 133 G HN 1.360 nan 8.290 nan 0.000 0.544 134 G N 0.232 109.031 108.800 -0.002 0.000 3.262 134 G HA2 0.468 4.429 3.960 0.001 0.000 0.228 134 G HA3 0.468 4.429 3.960 0.001 0.000 0.228 134 G C 0.348 175.244 174.900 -0.006 0.000 1.197 134 G CA 1.473 46.572 45.100 -0.001 0.000 0.819 134 G HN 0.962 nan 8.290 nan 0.000 0.531 135 T N 0.514 115.062 114.554 -0.011 0.000 2.824 135 T HA 0.651 5.002 4.350 0.001 0.000 0.282 135 T C -0.460 174.223 174.700 -0.028 0.000 0.993 135 T CA -0.237 61.850 62.100 -0.022 0.000 0.967 135 T CB 1.975 70.830 68.868 -0.022 0.000 0.960 135 T HN 0.247 nan 8.240 nan 0.000 0.441 136 A N 2.216 125.009 122.820 -0.046 0.000 2.330 136 A HA 0.865 5.185 4.320 0.001 0.000 0.313 136 A C -0.107 177.423 177.584 -0.091 0.000 1.124 136 A CA -0.827 51.178 52.037 -0.052 0.000 0.774 136 A CB 0.845 19.820 19.000 -0.041 0.000 1.198 136 A HN 1.031 nan 8.150 nan 0.000 0.465 137 A N 2.089 124.868 122.820 -0.067 0.000 2.306 137 A HA 0.817 5.138 4.320 0.001 0.000 0.314 137 A C -0.239 177.300 177.584 -0.075 0.000 1.164 137 A CA -0.266 51.723 52.037 -0.079 0.000 0.822 137 A CB 0.220 19.203 19.000 -0.027 0.000 1.130 137 A HN 1.957 nan 8.150 nan 0.000 0.496 138 L N -0.403 120.750 121.223 -0.116 0.000 2.485 138 L HA 1.091 5.432 4.340 0.001 0.000 0.245 138 L C 0.144 177.011 176.870 -0.004 0.000 1.137 138 L CA -0.039 54.766 54.840 -0.058 0.000 0.954 138 L CB 0.967 42.969 42.059 -0.095 0.000 1.560 138 L HN 1.666 nan 8.230 nan 0.000 0.403 139 G N -1.757 107.148 108.800 0.176 0.000 2.345 139 G HA2 0.437 4.398 3.960 0.001 0.000 0.285 139 G HA3 0.437 4.398 3.960 0.001 0.000 0.285 139 G C -1.652 173.508 174.900 0.435 0.000 1.297 139 G CA -0.071 45.300 45.100 0.452 0.000 0.875 139 G HN 0.923 nan 8.290 nan 0.000 0.506 140 c N -1.128 117.696 118.600 0.373 0.000 2.668 140 c HA 0.875 5.446 4.570 0.001 0.000 0.355 140 c C -0.448 173.744 174.090 0.170 0.000 1.277 140 c CA -0.494 55.945 56.329 0.185 0.000 1.787 140 c CB 1.335 43.855 42.510 0.016 0.000 2.233 140 c HN 0.940 nan 8.230 nan 0.000 0.495 141 L N 1.739 123.047 121.223 0.142 0.000 2.481 141 L HA 0.472 4.813 4.340 0.001 0.000 0.255 141 L C -0.637 176.309 176.870 0.127 0.000 1.192 141 L CA 0.085 55.024 54.840 0.165 0.000 0.924 141 L CB 0.520 42.713 42.059 0.223 0.000 1.179 141 L HN 0.522 nan 8.230 nan 0.000 0.491 142 V N 3.666 123.623 119.914 0.071 0.000 2.409 142 V HA 0.162 4.283 4.120 0.001 0.000 0.270 142 V C 0.555 176.755 176.094 0.177 0.000 1.019 142 V CA 0.117 62.429 62.300 0.019 0.000 1.066 142 V CB -0.077 31.688 31.823 -0.097 0.000 1.021 142 V HN 0.701 nan 8.190 nan 0.000 0.476 143 K N 3.528 124.033 120.400 0.176 0.000 2.318 143 K HA 0.389 4.710 4.320 0.001 0.000 0.249 143 K C -0.706 176.041 176.600 0.246 0.000 0.942 143 K CA -0.713 55.723 56.287 0.249 0.000 0.808 143 K CB 1.297 33.974 32.500 0.294 0.000 1.189 143 K HN 0.609 nan 8.250 nan 0.000 0.428 144 D N 2.234 122.747 120.400 0.187 0.000 3.082 144 D HA -0.224 4.417 4.640 0.001 0.000 0.234 144 D C -1.276 175.136 176.300 0.185 0.000 1.159 144 D CA 1.383 55.456 54.000 0.121 0.000 0.875 144 D CB -1.211 39.660 40.800 0.117 0.000 0.946 144 D HN 0.510 nan 8.370 nan 0.000 0.411 145 Y N -1.222 119.130 120.300 0.085 0.000 2.634 145 Y HA 0.826 5.377 4.550 0.001 0.000 0.340 145 Y C -1.170 174.898 175.900 0.281 0.000 1.058 145 Y CA -1.830 56.310 58.100 0.067 0.000 1.081 145 Y CB 1.610 39.937 38.460 -0.221 0.000 1.295 145 Y HN -0.000 nan 8.280 nan 0.000 0.487 146 F N 1.943 122.064 119.950 0.285 0.000 2.669 146 F HA 0.633 5.161 4.527 0.001 0.000 0.315 146 F C -3.061 172.989 175.800 0.417 0.000 1.109 146 F CA -1.835 56.342 58.000 0.295 0.000 1.028 146 F CB 2.027 41.118 39.000 0.152 0.000 1.287 146 F HN 0.398 nan 8.300 nan 0.000 0.452 147 P HA 0.356 nan 4.420 nan 0.000 0.346 147 P C -1.067 176.220 177.300 -0.022 0.000 1.325 147 P CA -0.154 62.532 63.100 -0.690 0.000 0.803 147 P CB 0.748 31.943 31.700 -0.842 0.000 1.856 148 E N -0.549 119.524 120.200 -0.211 0.000 2.250 148 E HA 0.450 4.800 4.350 0.001 0.000 0.265 148 E C -2.035 174.554 176.600 -0.019 0.000 1.033 148 E CA -1.465 54.878 56.400 -0.095 0.000 0.888 148 E CB -0.175 29.302 29.700 -0.372 0.000 1.151 148 E HN 0.359 nan 8.360 nan 0.000 0.412 149 P HA 0.316 nan 4.420 nan 0.000 0.307 149 P C -1.378 175.962 177.300 0.067 0.000 1.307 149 P CA -0.752 62.370 63.100 0.038 0.000 0.814 149 P CB 0.832 32.525 31.700 -0.012 0.000 1.311 150 V N -3.127 116.752 119.914 -0.059 0.000 2.531 150 V HA 0.715 4.836 4.120 0.001 0.000 0.301 150 V C -0.201 175.821 176.094 -0.120 0.000 1.034 150 V CA -0.666 61.524 62.300 -0.183 0.000 0.865 150 V CB 0.745 32.206 31.823 -0.604 0.000 0.995 150 V HN 0.711 nan 8.190 nan 0.000 0.424 151 T N 1.611 116.112 114.554 -0.089 0.000 2.845 151 T HA 0.756 5.107 4.350 0.001 0.000 0.288 151 T C -0.355 174.285 174.700 -0.101 0.000 0.980 151 T CA -0.586 61.471 62.100 -0.070 0.000 1.071 151 T CB 1.435 70.273 68.868 -0.050 0.000 0.941 151 T HN 0.896 nan 8.240 nan 0.000 0.487 152 V N 3.594 123.457 119.914 -0.084 0.000 2.483 152 V HA 0.670 4.791 4.120 0.001 0.000 0.297 152 V C 0.190 176.217 176.094 -0.112 0.000 1.027 152 V CA -0.725 61.494 62.300 -0.135 0.000 0.855 152 V CB 1.492 33.246 31.823 -0.115 0.000 0.995 152 V HN 1.282 nan 8.190 nan 0.000 0.424 153 S N 3.013 118.597 115.700 -0.193 0.000 2.751 153 S HA 0.846 5.317 4.470 0.001 0.000 0.310 153 S C -1.668 172.768 174.600 -0.274 0.000 1.128 153 S CA -0.795 57.349 58.200 -0.094 0.000 0.931 153 S CB 2.016 65.197 63.200 -0.031 0.000 1.177 153 S HN 0.505 nan 8.310 nan 0.000 0.530 154 W N 0.679 121.986 121.300 0.012 0.000 2.781 154 W HA 0.524 5.185 4.660 0.001 0.000 0.333 154 W C -0.352 176.193 176.519 0.043 0.000 1.047 154 W CA -0.346 57.022 57.345 0.038 0.000 1.236 154 W CB 0.971 30.461 29.460 0.050 0.000 1.394 154 W HN 0.821 nan 8.180 nan 0.000 0.466 155 N N 1.857 120.701 118.700 0.240 0.000 2.727 155 N HA -0.235 4.506 4.740 0.001 0.000 0.249 155 N C -0.032 175.529 175.510 0.085 0.000 1.048 155 N CA 1.728 54.867 53.050 0.148 0.000 0.714 155 N CB -1.742 36.847 38.487 0.170 0.000 0.959 155 N HN 0.520 nan 8.380 nan 0.000 0.544 156 S N -2.334 113.395 115.700 0.050 0.000 3.711 156 S HA -0.079 4.392 4.470 0.001 0.000 0.374 156 S C 1.288 175.912 174.600 0.039 0.000 0.969 156 S CA 1.664 59.879 58.200 0.024 0.000 1.198 156 S CB -1.632 61.575 63.200 0.013 0.000 0.903 156 S HN 1.628 nan 8.310 nan 0.000 0.493 157 G N -0.231 108.607 108.800 0.063 0.000 2.168 157 G HA2 -0.191 3.770 3.960 0.001 0.000 0.263 157 G HA3 -0.191 3.770 3.960 0.001 0.000 0.263 157 G C 0.740 175.680 174.900 0.066 0.000 0.977 157 G CA 0.810 45.948 45.100 0.063 0.000 0.659 157 G HN 1.865 nan 8.290 nan 0.000 0.533 158 A N -0.854 122.013 122.820 0.078 0.000 2.251 158 A HA 0.658 4.979 4.320 0.001 0.000 0.209 158 A C 0.929 178.562 177.584 0.082 0.000 1.187 158 A CA 1.027 53.103 52.037 0.066 0.000 0.823 158 A CB 0.236 19.269 19.000 0.055 0.000 0.846 158 A HN 1.087 nan 8.150 nan 0.000 0.486 159 L N 0.389 121.684 121.223 0.120 0.000 2.406 159 L HA 0.396 4.737 4.340 0.001 0.000 0.270 159 L C 0.750 177.666 176.870 0.076 0.000 0.982 159 L CA 0.181 55.086 54.840 0.108 0.000 0.843 159 L CB 1.947 44.111 42.059 0.176 0.000 1.225 159 L HN 0.335 nan 8.230 nan 0.000 0.412 160 T N -2.522 112.040 114.554 0.013 0.000 3.010 160 T HA 0.135 4.485 4.350 0.001 0.000 0.253 160 T C 0.650 175.305 174.700 -0.075 0.000 0.939 160 T CA -0.098 61.993 62.100 -0.016 0.000 0.910 160 T CB 0.213 69.078 68.868 -0.004 0.000 1.226 160 T HN 0.370 nan 8.240 nan 0.000 0.508 161 S N 1.945 117.602 115.700 -0.071 0.000 2.457 161 S HA 0.488 4.958 4.470 0.001 0.000 0.294 161 S C 1.334 175.849 174.600 -0.143 0.000 1.201 161 S CA 0.337 58.483 58.200 -0.091 0.000 1.112 161 S CB -0.188 62.978 63.200 -0.058 0.000 1.018 161 S HN 1.164 nan 8.310 nan 0.000 0.511 162 G N 2.235 110.920 108.800 -0.192 0.000 2.142 162 G HA2 -0.205 3.756 3.960 0.001 0.000 0.225 162 G HA3 -0.205 3.756 3.960 0.001 0.000 0.225 162 G C -0.100 174.584 174.900 -0.360 0.000 1.015 162 G CA -0.348 44.604 45.100 -0.246 0.000 0.716 162 G HN 0.661 nan 8.290 nan 0.000 0.508 163 V N 2.025 121.703 119.914 -0.394 0.000 2.439 163 V HA 0.546 4.667 4.120 0.001 0.000 0.282 163 V C 0.099 175.907 176.094 -0.477 0.000 1.039 163 V CA -0.712 61.380 62.300 -0.345 0.000 0.913 163 V CB 1.480 33.205 31.823 -0.163 0.000 0.983 163 V HN 0.369 nan 8.190 nan 0.000 0.460 164 H N 2.405 121.403 119.070 -0.120 0.000 2.860 164 H HA 0.335 4.892 4.556 0.001 0.000 0.312 164 H C -0.453 174.743 175.328 -0.221 0.000 0.995 164 H CA -0.403 55.492 56.048 -0.255 0.000 1.311 164 H CB 1.752 31.261 29.762 -0.423 0.000 1.478 164 H HN 0.531 nan 8.280 nan 0.000 0.508 165 T N 5.334 119.854 114.554 -0.056 0.000 2.811 165 T HA 0.220 4.571 4.350 0.001 0.000 0.309 165 T C 0.498 175.187 174.700 -0.018 0.000 1.005 165 T CA -0.466 61.658 62.100 0.041 0.000 0.955 165 T CB -0.349 68.563 68.868 0.075 0.000 0.970 165 T HN 0.180 nan 8.240 nan 0.000 0.496 166 F N 3.923 123.944 119.950 0.119 0.000 2.459 166 F HA 0.302 4.830 4.527 0.001 0.000 0.346 166 F C -1.549 174.303 175.800 0.086 0.000 1.128 166 F CA -2.178 55.877 58.000 0.093 0.000 1.268 166 F CB -0.131 38.918 39.000 0.082 0.000 1.161 166 F HN 0.332 nan 8.300 nan 0.000 0.583 167 P HA 0.112 nan 4.420 nan 0.000 0.267 167 P C -0.871 176.538 177.300 0.182 0.000 1.200 167 P CA -0.248 62.952 63.100 0.167 0.000 0.772 167 P CB 0.432 32.214 31.700 0.137 0.000 0.855 168 A N 2.696 125.608 122.820 0.153 0.000 2.445 168 A HA 0.377 4.698 4.320 0.001 0.000 0.242 168 A C -0.256 177.446 177.584 0.196 0.000 1.075 168 A CA 0.038 52.187 52.037 0.186 0.000 0.777 168 A CB 0.021 19.108 19.000 0.145 0.000 1.013 168 A HN 0.381 nan 8.150 nan 0.000 0.493 169 V N 3.114 123.160 119.914 0.220 0.000 2.531 169 V HA 0.264 4.384 4.120 0.001 0.000 0.301 169 V C -0.421 175.770 176.094 0.162 0.000 1.034 169 V CA -0.613 61.795 62.300 0.181 0.000 0.865 169 V CB 1.503 33.389 31.823 0.105 0.000 0.995 169 V HN 0.836 nan 8.190 nan 0.000 0.424 170 L N 5.574 126.864 121.223 0.112 0.000 2.433 170 L HA 0.294 4.635 4.340 0.001 0.000 0.275 170 L C 0.490 177.286 176.870 -0.122 0.000 1.128 170 L CA 0.848 55.584 54.840 -0.173 0.000 0.875 170 L CB 0.370 42.313 42.059 -0.193 0.000 1.171 170 L HN 0.712 nan 8.230 nan 0.000 0.463 171 Q N 2.463 122.170 119.800 -0.155 0.000 2.316 171 Q HA 0.199 4.540 4.340 0.001 0.000 0.215 171 Q C 1.186 177.127 176.000 -0.098 0.000 1.020 171 Q CA -0.114 55.635 55.803 -0.091 0.000 0.970 171 Q CB 0.828 29.524 28.738 -0.070 0.000 1.187 171 Q HN 0.751 nan 8.270 nan 0.000 0.546 172 S N 0.250 115.911 115.700 -0.064 0.000 2.423 172 S HA -0.127 4.343 4.470 0.001 0.000 0.231 172 S C 1.708 176.266 174.600 -0.070 0.000 1.014 172 S CA 1.250 59.416 58.200 -0.057 0.000 0.965 172 S CB -0.129 63.049 63.200 -0.037 0.000 0.785 172 S HN 0.715 nan 8.310 nan 0.000 0.495 173 S N 0.621 116.275 115.700 -0.077 0.000 2.607 173 S HA 0.319 4.790 4.470 0.001 0.000 0.224 173 S C 1.510 176.036 174.600 -0.125 0.000 0.969 173 S CA 0.552 58.703 58.200 -0.083 0.000 0.927 173 S CB -0.321 62.842 63.200 -0.063 0.000 0.772 173 S HN 0.738 nan 8.310 nan 0.000 0.533 174 G N 0.431 109.138 108.800 -0.155 0.000 2.159 174 G HA2 -0.220 3.741 3.960 0.001 0.000 0.256 174 G HA3 -0.220 3.741 3.960 0.001 0.000 0.256 174 G C -0.143 174.595 174.900 -0.270 0.000 0.977 174 G CA 0.341 45.315 45.100 -0.211 0.000 0.652 174 G HN 0.546 nan 8.290 nan 0.000 0.531 175 L N -0.380 120.703 121.223 -0.235 0.000 2.331 175 L HA 0.703 5.044 4.340 0.001 0.000 0.275 175 L C 0.497 177.168 176.870 -0.331 0.000 1.022 175 L CA -1.568 53.153 54.840 -0.199 0.000 0.812 175 L CB 1.065 43.071 42.059 -0.088 0.000 1.257 175 L HN 0.066 nan 8.230 nan 0.000 0.435 176 Y N 0.466 120.585 120.300 -0.301 0.000 2.326 176 Y HA 0.507 5.057 4.550 0.001 0.000 0.324 176 Y C 0.559 176.139 175.900 -0.533 0.000 1.291 176 Y CA -0.090 57.718 58.100 -0.487 0.000 1.348 176 Y CB 1.694 39.721 38.460 -0.720 0.000 1.294 176 Y HN 0.486 nan 8.280 nan 0.000 0.525 177 S N 1.890 117.602 115.700 0.019 0.000 2.570 177 S HA 0.663 5.134 4.470 0.001 0.000 0.286 177 S C -1.909 172.849 174.600 0.263 0.000 1.143 177 S CA -0.750 57.584 58.200 0.223 0.000 0.921 177 S CB 0.139 63.419 63.200 0.134 0.000 1.108 177 S HN 0.634 nan 8.310 nan 0.000 0.456 178 L N 1.431 122.839 121.223 0.308 0.000 2.301 178 L HA 1.021 5.362 4.340 0.001 0.000 0.249 178 L C -0.541 176.450 176.870 0.202 0.000 1.069 178 L CA -0.664 54.317 54.840 0.236 0.000 0.865 178 L CB 1.202 43.410 42.059 0.248 0.000 1.467 178 L HN 0.454 nan 8.230 nan 0.000 0.419 179 S N -0.508 115.333 115.700 0.234 0.000 2.536 179 S HA 0.743 5.214 4.470 0.001 0.000 0.287 179 S C -1.054 173.780 174.600 0.390 0.000 1.101 179 S CA -0.582 57.770 58.200 0.252 0.000 0.950 179 S CB 1.626 64.920 63.200 0.156 0.000 1.056 179 S HN 0.818 nan 8.310 nan 0.000 0.481 180 S N 2.350 118.259 115.700 0.349 0.000 2.733 180 S HA 0.639 5.109 4.470 0.001 0.000 0.307 180 S C -0.334 174.555 174.600 0.482 0.000 1.127 180 S CA -0.612 57.833 58.200 0.408 0.000 1.097 180 S CB -0.186 63.227 63.200 0.354 0.000 1.003 180 S HN 0.674 nan 8.310 nan 0.000 0.477 181 V N 2.766 122.914 119.914 0.389 0.000 3.193 181 V HA 1.012 5.132 4.120 0.001 0.000 0.320 181 V C -0.184 175.904 176.094 -0.011 0.000 1.112 181 V CA -0.702 61.734 62.300 0.227 0.000 1.026 181 V CB 1.524 33.512 31.823 0.275 0.000 1.128 181 V HN 0.784 nan 8.190 nan 0.000 0.452 182 V N 1.143 120.937 119.914 -0.201 0.000 2.903 182 V HA 0.599 4.720 4.120 0.001 0.000 0.289 182 V C -0.351 175.556 176.094 -0.313 0.000 1.355 182 V CA 0.457 62.537 62.300 -0.367 0.000 0.953 182 V CB 2.309 33.646 31.823 -0.809 0.000 1.102 182 V HN 1.524 nan 8.190 nan 0.000 0.435 183 T N 4.030 118.457 114.554 -0.211 0.000 2.771 183 T HA 0.783 5.134 4.350 0.001 0.000 0.291 183 T C -0.269 174.307 174.700 -0.207 0.000 0.954 183 T CA -0.080 61.919 62.100 -0.169 0.000 1.045 183 T CB 1.181 70.004 68.868 -0.074 0.000 0.917 183 T HN 1.739 nan 8.240 nan 0.000 0.484 184 V N -0.330 119.452 119.914 -0.220 0.000 3.040 184 V HA 0.760 4.881 4.120 0.001 0.000 0.312 184 V C -3.160 172.882 176.094 -0.087 0.000 1.115 184 V CA -3.460 58.732 62.300 -0.179 0.000 0.998 184 V CB 1.581 33.206 31.823 -0.330 0.000 1.042 184 V HN 0.579 nan 8.190 nan 0.000 0.433 185 P HA 0.117 nan 4.420 nan 0.000 0.260 185 P C 1.060 178.369 177.300 0.015 0.000 1.185 185 P CA 0.680 63.780 63.100 0.001 0.000 0.763 185 P CB 0.778 32.491 31.700 0.022 0.000 0.776 186 S N 1.565 117.267 115.700 0.003 0.000 2.500 186 S HA -0.147 4.324 4.470 0.001 0.000 0.239 186 S C 1.464 176.083 174.600 0.031 0.000 0.989 186 S CA 1.213 59.421 58.200 0.013 0.000 0.951 186 S CB -0.963 62.239 63.200 0.004 0.000 0.759 186 S HN 0.466 nan 8.310 nan 0.000 0.523 187 S N 1.148 116.867 115.700 0.031 0.000 2.603 187 S HA 0.146 4.617 4.470 0.001 0.000 0.220 187 S C 1.280 175.906 174.600 0.045 0.000 0.967 187 S CA 0.199 58.418 58.200 0.032 0.000 0.920 187 S CB -0.350 62.863 63.200 0.022 0.000 0.773 187 S HN 0.705 nan 8.310 nan 0.000 0.529 188 S N 0.174 115.917 115.700 0.073 0.000 2.650 188 S HA 0.381 4.851 4.470 0.001 0.000 0.240 188 S C 1.119 175.807 174.600 0.146 0.000 1.007 188 S CA -0.509 57.747 58.200 0.093 0.000 0.984 188 S CB -0.573 62.697 63.200 0.117 0.000 0.910 188 S HN 0.415 nan 8.310 nan 0.000 0.509 189 L N 0.963 122.271 121.223 0.142 0.000 2.275 189 L HA 0.123 4.464 4.340 0.001 0.000 0.215 189 L C 2.504 179.438 176.870 0.106 0.000 1.119 189 L CA 1.391 56.334 54.840 0.171 0.000 0.790 189 L CB -0.524 41.602 42.059 0.111 0.000 0.919 189 L HN 0.594 nan 8.230 nan 0.000 0.443 190 G N -0.937 107.900 108.800 0.061 0.000 2.576 190 G HA2 -0.123 3.838 3.960 0.001 0.000 0.210 190 G HA3 -0.123 3.838 3.960 0.001 0.000 0.210 190 G C 1.684 176.589 174.900 0.008 0.000 1.143 190 G CA 0.835 45.955 45.100 0.033 0.000 0.819 190 G HN 0.374 nan 8.290 nan 0.000 0.534 191 T N -1.674 112.880 114.554 0.001 0.000 2.781 191 T HA 0.107 4.458 4.350 0.001 0.000 0.252 191 T C 1.229 175.885 174.700 -0.073 0.000 1.039 191 T CA 0.445 62.531 62.100 -0.024 0.000 1.147 191 T CB -0.126 68.734 68.868 -0.013 0.000 0.865 191 T HN 0.043 nan 8.240 nan 0.000 0.423 192 Q N 1.931 121.661 119.800 -0.118 0.000 2.288 192 Q HA 0.340 4.680 4.340 0.001 0.000 0.254 192 Q C -0.427 175.287 176.000 -0.476 0.000 0.932 192 Q CA 0.200 55.821 55.803 -0.305 0.000 0.902 192 Q CB 1.436 29.944 28.738 -0.383 0.000 1.203 192 Q HN 0.471 nan 8.270 nan 0.000 0.415 193 T N 2.628 116.912 114.554 -0.450 0.000 2.829 193 T HA 0.522 4.873 4.350 0.001 0.000 0.282 193 T C -1.314 173.121 174.700 -0.441 0.000 0.990 193 T CA -0.290 61.615 62.100 -0.325 0.000 1.028 193 T CB 0.195 68.990 68.868 -0.123 0.000 0.951 193 T HN 0.299 nan 8.240 nan 0.000 0.460 194 Y N 4.329 124.697 120.300 0.114 0.000 2.331 194 Y HA 0.625 5.175 4.550 0.001 0.000 0.334 194 Y C 0.103 176.155 175.900 0.254 0.000 0.960 194 Y CA -1.087 57.136 58.100 0.206 0.000 1.130 194 Y CB 1.280 39.856 38.460 0.193 0.000 1.164 194 Y HN 0.485 nan 8.280 nan 0.000 0.458 195 I N 3.704 124.507 120.570 0.389 0.000 2.533 195 I HA 0.374 4.545 4.170 0.001 0.000 0.290 195 I C -0.604 175.487 176.117 -0.043 0.000 1.056 195 I CA -0.996 60.402 61.300 0.164 0.000 1.057 195 I CB 1.559 39.596 38.000 0.061 0.000 1.240 195 I HN 0.679 nan 8.210 nan 0.000 0.423 196 c N 3.624 121.969 118.600 -0.425 0.000 2.369 196 c HA 0.537 5.107 4.570 0.001 0.000 0.358 196 c C -0.163 173.617 174.090 -0.517 0.000 1.274 196 c CA -0.706 55.022 56.329 -1.002 0.000 1.935 196 c CB -0.039 41.680 42.510 -1.319 0.000 2.431 196 c HN 0.661 nan 8.230 nan 0.000 0.545 197 N N 3.104 121.524 118.700 -0.467 0.000 2.485 197 N HA 0.438 5.179 4.740 0.001 0.000 0.243 197 N C -0.783 174.575 175.510 -0.252 0.000 0.987 197 N CA -0.231 52.658 53.050 -0.267 0.000 0.940 197 N CB 1.667 40.050 38.487 -0.172 0.000 1.122 197 N HN 0.685 nan 8.380 nan 0.000 0.509 198 V N 2.602 122.387 119.914 -0.215 0.000 2.347 198 V HA 0.315 4.436 4.120 0.001 0.000 0.280 198 V C 0.043 176.054 176.094 -0.138 0.000 1.021 198 V CA -0.838 61.346 62.300 -0.194 0.000 0.847 198 V CB 1.019 32.713 31.823 -0.214 0.000 0.990 198 V HN 0.514 nan 8.190 nan 0.000 0.444 199 N N 2.733 121.365 118.700 -0.113 0.000 2.372 199 N HA 0.297 5.037 4.740 0.001 0.000 0.285 199 N C -0.863 174.639 175.510 -0.013 0.000 1.008 199 N CA -0.430 52.583 53.050 -0.061 0.000 0.880 199 N CB 1.116 39.569 38.487 -0.055 0.000 1.239 199 N HN 0.799 nan 8.380 nan 0.000 0.484 200 H N 4.225 123.224 119.070 -0.119 0.000 2.725 200 H HA 0.203 4.759 4.556 0.001 0.000 0.283 200 H C 0.419 175.711 175.328 -0.061 0.000 1.110 200 H CA -0.655 55.327 56.048 -0.110 0.000 1.289 200 H CB 0.802 30.497 29.762 -0.112 0.000 1.400 200 H HN 0.446 nan 8.280 nan 0.000 0.493 201 K N 3.181 123.510 120.400 -0.117 0.000 2.020 201 K HA -0.084 4.237 4.320 0.001 0.000 0.212 201 K C -1.186 175.263 176.600 -0.250 0.000 1.050 201 K CA 0.933 57.130 56.287 -0.150 0.000 0.929 201 K CB -1.260 31.184 32.500 -0.093 0.000 0.714 201 K HN 0.564 nan 8.250 nan 0.000 0.443 202 P HA 0.027 nan 4.420 nan 0.000 0.279 202 P C -0.175 176.923 177.300 -0.337 0.000 1.451 202 P CA 0.644 63.537 63.100 -0.345 0.000 0.783 202 P CB -0.242 31.260 31.700 -0.331 0.000 1.490 203 S N -3.816 111.708 115.700 -0.295 0.000 2.599 203 S HA 0.021 4.492 4.470 0.001 0.000 0.217 203 S C 0.288 174.847 174.600 -0.069 0.000 0.852 203 S CA -0.488 57.635 58.200 -0.128 0.000 1.521 203 S CB -1.242 61.928 63.200 -0.049 0.000 1.269 203 S HN -0.058 nan 8.310 nan 0.000 0.607 204 N N 1.579 120.227 118.700 -0.087 0.000 2.708 204 N HA -0.121 4.620 4.740 0.001 0.000 0.251 204 N C -0.908 174.588 175.510 -0.022 0.000 1.017 204 N CA 1.630 54.651 53.050 -0.048 0.000 0.742 204 N CB -1.729 36.736 38.487 -0.036 0.000 0.943 204 N HN 0.681 nan 8.380 nan 0.000 0.539 205 T N 0.765 115.318 114.554 -0.003 0.000 2.832 205 T HA 0.303 4.654 4.350 0.001 0.000 0.313 205 T C 0.467 175.166 174.700 -0.002 0.000 1.035 205 T CA -0.565 61.546 62.100 0.017 0.000 0.950 205 T CB 0.806 69.715 68.868 0.069 0.000 0.984 205 T HN -0.031 nan 8.240 nan 0.000 0.486 206 K N 2.442 122.827 120.400 -0.024 0.000 2.211 206 K HA 0.620 4.941 4.320 0.001 0.000 0.275 206 K C -0.696 175.869 176.600 -0.057 0.000 1.024 206 K CA -0.482 55.778 56.287 -0.044 0.000 0.887 206 K CB 1.413 33.888 32.500 -0.042 0.000 1.084 206 K HN 0.283 nan 8.250 nan 0.000 0.463 207 V N 2.975 122.839 119.914 -0.083 0.000 2.588 207 V HA 0.343 4.463 4.120 0.001 0.000 0.304 207 V C -1.064 174.962 176.094 -0.114 0.000 1.042 207 V CA -0.924 61.317 62.300 -0.097 0.000 0.877 207 V CB 1.955 33.705 31.823 -0.122 0.000 0.996 207 V HN 0.664 nan 8.190 nan 0.000 0.425 208 D N 3.609 123.953 120.400 -0.094 0.000 2.438 208 D HA 0.341 4.982 4.640 0.001 0.000 0.257 208 D C -0.345 175.909 176.300 -0.076 0.000 1.148 208 D CA -0.531 53.412 54.000 -0.094 0.000 0.902 208 D CB 1.927 42.687 40.800 -0.066 0.000 1.062 208 D HN 0.374 nan 8.370 nan 0.000 0.518 209 K N 1.327 121.669 120.400 -0.096 0.000 2.156 209 K HA 0.274 4.595 4.320 0.001 0.000 0.271 209 K C -0.432 176.164 176.600 -0.008 0.000 0.995 209 K CA -0.667 55.590 56.287 -0.050 0.000 0.890 209 K CB 1.188 33.653 32.500 -0.058 0.000 1.073 209 K HN 0.008 nan 8.250 nan 0.000 0.454 210 K N 3.176 123.599 120.400 0.039 0.000 2.292 210 K HA 0.445 4.766 4.320 0.001 0.000 0.270 210 K C -1.078 175.599 176.600 0.127 0.000 1.062 210 K CA -0.568 55.774 56.287 0.091 0.000 0.916 210 K CB 0.852 33.395 32.500 0.071 0.000 1.166 210 K HN 0.718 nan 8.250 nan 0.000 0.458 211 A N 5.138 128.076 122.820 0.198 0.000 2.410 211 A HA 0.145 4.466 4.320 0.001 0.000 0.292 211 A C -0.569 177.123 177.584 0.179 0.000 1.232 211 A CA -0.162 51.994 52.037 0.199 0.000 0.893 211 A CB 0.031 19.189 19.000 0.264 0.000 1.131 211 A HN 0.822 nan 8.150 nan 0.000 0.530 212 E N 3.212 123.490 120.200 0.130 0.000 2.204 212 E HA 0.379 4.729 4.350 0.001 0.000 0.276 212 E C -2.498 174.157 176.600 0.092 0.000 0.974 212 E CA -1.975 54.491 56.400 0.110 0.000 0.815 212 E CB 1.026 30.776 29.700 0.083 0.000 1.119 212 E HN 0.432 nan 8.360 nan 0.000 0.393 213 P HA -0.033 nan 4.420 nan 0.000 0.267 213 P C -0.673 176.658 177.300 0.052 0.000 1.200 213 P CA -0.123 63.016 63.100 0.065 0.000 0.772 213 P CB 0.430 32.166 31.700 0.061 0.000 0.855 214 K N 2.013 122.439 120.400 0.043 0.000 2.095 214 K HA 0.150 4.470 4.320 0.001 0.000 0.258 214 K C -0.368 176.250 176.600 0.030 0.000 1.120 214 K CA 0.379 56.687 56.287 0.036 0.000 1.026 214 K CB -1.103 31.415 32.500 0.030 0.000 1.256 214 K HN 0.275 nan 8.250 nan 0.000 0.360 215 S N 2.742 118.460 115.700 0.030 0.000 2.466 215 S HA 0.181 4.652 4.470 0.001 0.000 0.286 215 S C -0.063 174.550 174.600 0.021 0.000 1.221 215 S CA -0.471 57.745 58.200 0.026 0.000 1.091 215 S CB -0.731 62.485 63.200 0.026 0.000 0.956 215 S HN 0.762 nan 8.310 nan 0.000 0.501 216 C N 0.000 119.311 119.300 0.018 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.027 59.018 0.015 0.000 1.963 216 C CB 0.000 27.748 27.740 0.014 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568