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 3iwg_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIKTIESLSD LTQLKKAYFD SSIVPLDGXW HFGFAPXAKH FGFYVNKNLV DATA SEQUENCE GFCCVNDDGY LLQYYLQPEF QLCSQELFTL ISQQNSSVIG EVKGAFVSTA DATA SEQUENCE ELNYQALCLD NSATFKVNSL XYQHNTKLAX XNLEXIDXQI AGTEQLTAFV DATA SEQUENCE TFAAANIGAP EQWLTQYYGN LIERKELFGY WHKGKLLAAG ECRLFDQYQT DATA SEQUENCE EYADLGXIVA QSNRGQGIAK KVLTFLTKHA ATQGLTSICS TESNNVAAQK DATA SEQUENCE AIAHAGFTSA HRIVQFEFK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.738 176.600 0.229 0.000 0.988 3 K CA 0.000 56.349 56.287 0.104 0.000 0.838 3 K CB 0.000 32.531 32.500 0.052 0.000 1.064 4 I N 2.279 122.968 120.570 0.198 0.000 2.389 4 I HA 0.393 4.563 4.170 -0.001 0.000 0.288 4 I C -0.719 175.523 176.117 0.208 0.000 0.999 4 I CA -0.872 60.600 61.300 0.287 0.000 1.129 4 I CB 1.810 39.956 38.000 0.243 0.000 1.288 4 I HN 0.497 nan 8.210 nan 0.000 0.444 5 K N 3.755 124.315 120.400 0.267 0.000 2.375 5 K HA 0.518 4.838 4.320 -0.001 0.000 0.249 5 K C -0.601 176.170 176.600 0.285 0.000 0.942 5 K CA -0.911 55.486 56.287 0.183 0.000 0.806 5 K CB 2.086 34.567 32.500 -0.032 0.000 1.227 5 K HN 0.384 nan 8.250 nan 0.000 0.430 6 T N 2.316 116.998 114.554 0.212 0.000 2.934 6 T HA 0.045 4.395 4.350 -0.001 0.000 0.306 6 T C 0.486 175.183 174.700 -0.005 0.000 1.042 6 T CA 0.018 62.120 62.100 0.004 0.000 1.145 6 T CB 0.081 68.927 68.868 -0.036 0.000 0.982 6 T HN 0.264 nan 8.240 nan 0.000 0.544 7 I N 4.335 124.858 120.570 -0.079 0.000 2.322 7 I HA 0.112 4.281 4.170 -0.001 0.000 0.292 7 I C 1.589 177.671 176.117 -0.059 0.000 1.060 7 I CA -0.071 61.214 61.300 -0.025 0.000 1.309 7 I CB 0.869 38.846 38.000 -0.038 0.000 1.415 7 I HN 0.790 nan 8.210 nan 0.000 0.492 8 E N 3.395 123.579 120.200 -0.027 0.000 2.001 8 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 8 E C 0.520 177.089 176.600 -0.051 0.000 1.002 8 E CA 1.192 57.572 56.400 -0.034 0.000 0.819 8 E CB 0.271 29.962 29.700 -0.014 0.000 0.769 8 E HN 0.481 nan 8.360 nan 0.000 0.454 9 S N -0.122 115.549 115.700 -0.047 0.000 2.456 9 S HA 0.199 4.668 4.470 -0.001 0.000 0.316 9 S C 0.666 175.208 174.600 -0.097 0.000 1.089 9 S CA -0.570 57.594 58.200 -0.061 0.000 1.101 9 S CB 0.838 64.017 63.200 -0.035 0.000 0.995 9 S HN 0.035 nan 8.310 nan 0.000 0.468 10 L N 4.561 125.700 121.223 -0.140 0.000 2.261 10 L HA -0.020 4.320 4.340 -0.001 0.000 0.216 10 L C 2.426 179.216 176.870 -0.132 0.000 1.114 10 L CA 1.453 56.171 54.840 -0.204 0.000 0.777 10 L CB -0.834 41.076 42.059 -0.249 0.000 0.910 10 L HN 0.653 nan 8.230 nan 0.000 0.440 11 S N -0.518 115.137 115.700 -0.076 0.000 2.465 11 S HA -0.178 4.292 4.470 -0.001 0.000 0.241 11 S C 1.401 175.976 174.600 -0.041 0.000 1.000 11 S CA 1.112 59.286 58.200 -0.043 0.000 0.964 11 S CB -0.349 62.837 63.200 -0.024 0.000 0.763 11 S HN 0.507 nan 8.310 nan 0.000 0.512 12 D N 1.357 121.724 120.400 -0.056 0.000 2.269 12 D HA 0.038 4.678 4.640 -0.001 0.000 0.208 12 D C 1.373 177.625 176.300 -0.080 0.000 0.963 12 D CA 0.643 54.616 54.000 -0.045 0.000 0.864 12 D CB -0.126 40.660 40.800 -0.024 0.000 0.936 12 D HN 0.377 nan 8.370 nan 0.000 0.505 13 L N 0.316 121.454 121.223 -0.142 0.000 2.592 13 L HA 0.045 4.384 4.340 -0.001 0.000 0.227 13 L C 2.034 178.822 176.870 -0.137 0.000 1.127 13 L CA 0.116 54.818 54.840 -0.230 0.000 0.884 13 L CB -0.195 41.574 42.059 -0.483 0.000 1.065 13 L HN -0.092 nan 8.230 nan 0.000 0.457 14 T N -0.034 114.494 114.554 -0.043 0.000 2.592 14 T HA -0.372 3.977 4.350 -0.001 0.000 0.267 14 T C 1.796 176.543 174.700 0.078 0.000 1.060 14 T CA 2.221 64.349 62.100 0.046 0.000 1.167 14 T CB -0.161 68.737 68.868 0.050 0.000 0.863 14 T HN 0.429 nan 8.240 nan 0.000 0.431 15 Q N -0.030 119.803 119.800 0.054 0.000 2.084 15 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 15 Q C 2.204 178.236 176.000 0.054 0.000 0.978 15 Q CA 1.286 57.131 55.803 0.070 0.000 0.844 15 Q CB -0.202 28.574 28.738 0.064 0.000 0.898 15 Q HN 0.343 nan 8.270 nan 0.000 0.426 16 L N 1.016 122.261 121.223 0.036 0.000 2.141 16 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 16 L C 2.312 179.158 176.870 -0.040 0.000 1.094 16 L CA 1.520 56.388 54.840 0.046 0.000 0.763 16 L CB -0.457 41.731 42.059 0.215 0.000 0.908 16 L HN 0.102 nan 8.230 nan 0.000 0.437 17 K N -0.124 120.237 120.400 -0.065 0.000 2.025 17 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 17 K C 2.140 178.685 176.600 -0.091 0.000 1.049 17 K CA 1.188 57.425 56.287 -0.083 0.000 0.933 17 K CB -0.119 32.397 32.500 0.026 0.000 0.714 17 K HN 0.212 nan 8.250 nan 0.000 0.438 18 K N 1.129 121.568 120.400 0.065 0.000 2.063 18 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 18 K C 2.035 178.648 176.600 0.022 0.000 1.048 18 K CA 1.467 57.844 56.287 0.151 0.000 0.928 18 K CB -0.173 32.506 32.500 0.297 0.000 0.713 18 K HN 0.088 nan 8.250 nan 0.000 0.442 19 A N 0.090 122.870 122.820 -0.066 0.000 1.902 19 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 19 A C 2.126 179.502 177.584 -0.347 0.000 1.181 19 A CA 1.533 53.475 52.037 -0.158 0.000 0.623 19 A CB -1.062 17.844 19.000 -0.157 0.000 0.818 19 A HN 0.588 nan 8.150 nan 0.000 0.443 20 Y N -0.268 119.587 120.300 -0.741 0.000 2.081 20 Y HA -0.280 4.270 4.550 -0.001 0.000 0.280 20 Y C 1.955 177.562 175.900 -0.488 0.000 1.163 20 Y CA 2.170 59.844 58.100 -0.710 0.000 1.135 20 Y CB -0.591 37.460 38.460 -0.681 0.000 0.970 20 Y HN 0.285 nan 8.280 nan 0.000 0.498 21 F N 0.551 120.350 119.950 -0.252 0.000 2.146 21 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 21 F C 2.258 177.931 175.800 -0.211 0.000 1.096 21 F CA 1.644 59.457 58.000 -0.312 0.000 1.275 21 F CB -0.942 37.852 39.000 -0.343 0.000 1.008 21 F HN 0.046 nan 8.300 nan 0.000 0.480 22 D N -0.130 120.282 120.400 0.019 0.000 2.158 22 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 22 D C 2.321 178.610 176.300 -0.018 0.000 0.995 22 D CA 1.854 55.871 54.000 0.028 0.000 0.846 22 D CB -0.649 40.175 40.800 0.040 0.000 0.941 22 D HN 0.322 nan 8.370 nan 0.000 0.456 23 S N -0.150 115.504 115.700 -0.077 0.000 2.561 23 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 23 S C 0.944 175.483 174.600 -0.102 0.000 0.977 23 S CA -0.004 58.162 58.200 -0.056 0.000 0.926 23 S CB -0.365 62.825 63.200 -0.017 0.000 0.769 23 S HN 0.186 nan 8.310 nan 0.000 0.533 24 S N 1.364 116.967 115.700 -0.161 0.000 2.564 24 S HA 0.308 4.778 4.470 -0.001 0.000 0.278 24 S C 1.190 175.726 174.600 -0.108 0.000 1.333 24 S CA -0.860 57.234 58.200 -0.176 0.000 1.048 24 S CB 0.189 63.259 63.200 -0.217 0.000 0.900 24 S HN 0.154 nan 8.310 nan 0.000 0.505 25 I N 2.255 122.760 120.570 -0.107 0.000 2.315 25 I HA -0.008 4.162 4.170 -0.001 0.000 0.248 25 I C 1.183 177.247 176.117 -0.089 0.000 1.117 25 I CA 1.033 62.298 61.300 -0.058 0.000 1.404 25 I CB -1.678 36.327 38.000 0.010 0.000 1.071 25 I HN 0.757 nan 8.210 nan 0.000 0.419 26 V N -2.311 117.474 119.914 -0.215 0.000 3.126 26 V HA 0.594 4.714 4.120 -0.001 0.000 0.314 26 V C -2.698 173.234 176.094 -0.271 0.000 1.138 26 V CA -2.255 59.903 62.300 -0.238 0.000 1.034 26 V CB 1.254 32.903 31.823 -0.289 0.000 1.075 26 V HN -0.104 nan 8.190 nan 0.000 0.442 27 P HA 0.208 nan 4.420 nan 0.000 0.265 27 P C -0.540 176.624 177.300 -0.226 0.000 1.193 27 P CA 0.180 63.050 63.100 -0.382 0.000 0.765 27 P CB 0.527 31.782 31.700 -0.742 0.000 0.823 28 L N 1.931 123.067 121.223 -0.144 0.000 2.421 28 L HA 0.262 4.602 4.340 -0.001 0.000 0.263 28 L C 1.005 177.984 176.870 0.182 0.000 1.122 28 L CA -0.649 54.165 54.840 -0.042 0.000 0.804 28 L CB 0.209 42.131 42.059 -0.228 0.000 1.150 28 L HN 0.331 nan 8.230 nan 0.000 0.457 29 D N 0.968 121.562 120.400 0.325 0.000 2.412 29 D HA 0.193 4.832 4.640 -0.001 0.000 0.257 29 D C 0.604 177.247 176.300 0.571 0.000 1.217 29 D CA 0.179 54.449 54.000 0.450 0.000 0.897 29 D CB 0.911 41.992 40.800 0.468 0.000 1.132 29 D HN 0.568 nan 8.370 nan 0.000 0.493 33 H N -0.983 118.207 119.070 0.200 0.000 2.595 33 H HA 0.231 4.787 4.556 -0.001 0.000 0.265 33 H C 0.922 176.020 175.328 -0.385 0.000 0.953 33 H CA 1.052 57.085 56.048 -0.025 0.000 1.197 33 H CB 0.378 30.097 29.762 -0.072 0.000 1.438 33 H HN 0.079 nan 8.280 nan 0.000 0.531 34 F N -0.686 119.465 119.950 0.335 0.000 2.706 34 F HA 0.282 4.809 4.527 -0.000 0.000 0.308 34 F C 2.078 177.958 175.800 0.133 0.000 1.095 34 F CA 0.178 58.323 58.000 0.242 0.000 1.244 34 F CB 0.488 39.633 39.000 0.241 0.000 1.063 34 F HN 0.043 nan 8.300 nan 0.000 0.582 35 G N -0.274 108.593 108.800 0.111 0.000 2.760 35 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.214 35 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.214 35 G C 1.263 176.199 174.900 0.059 0.000 1.212 35 G CA 0.252 45.348 45.100 -0.006 0.000 0.858 35 G HN 0.042 nan 8.290 nan 0.000 0.611 36 F N 2.117 122.060 119.950 -0.012 0.000 2.128 36 F HA 0.199 4.725 4.527 -0.000 0.000 0.295 36 F C 3.061 178.895 175.800 0.057 0.000 1.100 36 F CA 0.443 58.414 58.000 -0.047 0.000 1.260 36 F CB -1.043 37.829 39.000 -0.213 0.000 1.009 36 F HN 0.242 nan 8.300 nan 0.000 0.476 37 A N 0.064 123.047 122.820 0.272 0.000 1.877 37 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 37 A C -1.057 176.735 177.584 0.347 0.000 1.186 37 A CA 0.699 52.898 52.037 0.271 0.000 0.620 37 A CB -2.090 17.055 19.000 0.242 0.000 0.822 37 A HN 0.182 nan 8.150 nan 0.000 0.443 41 K N 1.493 121.951 120.400 0.097 0.000 2.412 41 K HA 0.304 4.624 4.320 -0.001 0.000 0.281 41 K C -0.487 176.021 176.600 -0.153 0.000 1.027 41 K CA 0.134 56.408 56.287 -0.022 0.000 0.989 41 K CB 0.112 32.566 32.500 -0.077 0.000 0.935 41 K HN 0.765 nan 8.250 nan 0.000 0.475 42 H N 3.202 122.056 119.070 -0.361 0.000 2.502 42 H HA 0.347 4.903 4.556 -0.001 0.000 0.338 42 H C -0.853 174.066 175.328 -0.682 0.000 1.155 42 H CA -0.581 55.281 56.048 -0.311 0.000 1.237 42 H CB 1.052 30.720 29.762 -0.157 0.000 1.534 42 H HN 0.392 nan 8.280 nan 0.000 0.523 43 F N -0.502 119.469 119.950 0.034 0.000 2.569 43 F HA 0.374 4.901 4.527 -0.000 0.000 0.312 43 F C 0.555 176.225 175.800 -0.216 0.000 1.109 43 F CA -0.829 57.136 58.000 -0.058 0.000 0.919 43 F CB 2.003 40.942 39.000 -0.101 0.000 1.211 43 F HN 0.540 nan 8.300 nan 0.000 0.446 44 G N 1.466 110.315 108.800 0.082 0.000 2.371 44 G HA2 0.588 4.547 3.960 -0.001 0.000 0.326 44 G HA3 0.588 4.547 3.960 -0.001 0.000 0.326 44 G C -1.636 173.222 174.900 -0.069 0.000 1.127 44 G CA -0.372 44.665 45.100 -0.105 0.000 0.885 44 G HN 0.309 nan 8.290 nan 0.000 0.477 45 F N 1.364 121.304 119.950 -0.016 0.000 2.385 45 F HA 0.415 4.941 4.527 -0.001 0.000 0.360 45 F C -0.553 175.181 175.800 -0.111 0.000 1.122 45 F CA -1.243 56.754 58.000 -0.006 0.000 1.090 45 F CB 1.073 40.004 39.000 -0.115 0.000 1.150 45 F HN 0.262 nan 8.300 nan 0.000 0.472 46 Y N 1.904 122.283 120.300 0.133 0.000 2.328 46 Y HA 0.537 5.087 4.550 -0.001 0.000 0.337 46 Y C -0.219 175.677 175.900 -0.006 0.000 0.966 46 Y CA -1.249 56.884 58.100 0.055 0.000 1.136 46 Y CB 1.661 40.152 38.460 0.052 0.000 1.170 46 Y HN 0.209 nan 8.280 nan 0.000 0.470 47 V N 4.234 124.194 119.914 0.077 0.000 2.288 47 V HA 0.176 4.296 4.120 -0.001 0.000 0.266 47 V C 0.104 176.245 176.094 0.078 0.000 1.048 47 V CA -0.677 61.623 62.300 0.000 0.000 0.842 47 V CB 0.138 31.876 31.823 -0.141 0.000 1.064 47 V HN 0.992 nan 8.190 nan 0.000 0.472 48 N N 4.298 123.047 118.700 0.080 0.000 2.780 48 N HA -0.197 4.543 4.740 -0.001 0.000 0.248 48 N C 0.722 176.289 175.510 0.095 0.000 1.102 48 N CA 0.997 54.093 53.050 0.076 0.000 0.697 48 N CB -0.559 37.970 38.487 0.071 0.000 1.028 48 N HN 0.851 nan 8.380 nan 0.000 0.554 49 K N -3.787 116.693 120.400 0.134 0.000 3.573 49 K HA -0.179 4.141 4.320 -0.001 0.000 0.280 49 K C -1.019 175.712 176.600 0.219 0.000 1.257 49 K CA 1.168 57.550 56.287 0.158 0.000 0.990 49 K CB -1.268 31.286 32.500 0.089 0.000 1.297 49 K HN 0.541 nan 8.250 nan 0.000 0.488 50 N N 1.755 120.566 118.700 0.184 0.000 2.421 50 N HA 0.222 4.961 4.740 -0.001 0.000 0.285 50 N C -0.528 175.030 175.510 0.080 0.000 1.027 50 N CA -0.606 52.527 53.050 0.139 0.000 0.918 50 N CB 1.674 40.226 38.487 0.109 0.000 1.152 50 N HN -0.005 nan 8.380 nan 0.000 0.485 51 L N 3.255 124.446 121.223 -0.054 0.000 2.342 51 L HA 0.098 4.437 4.340 -0.001 0.000 0.285 51 L C 0.709 177.504 176.870 -0.124 0.000 1.095 51 L CA -0.007 54.612 54.840 -0.367 0.000 0.843 51 L CB 0.463 42.219 42.059 -0.505 0.000 1.201 51 L HN 0.506 nan 8.230 nan 0.000 0.445 52 V N 2.524 122.396 119.914 -0.070 0.000 3.427 52 V HA 0.819 4.938 4.120 -0.001 0.000 0.305 52 V C 0.556 176.713 176.094 0.105 0.000 1.412 52 V CA 0.544 62.886 62.300 0.069 0.000 1.086 52 V CB -0.376 31.515 31.823 0.114 0.000 0.964 52 V HN 0.868 nan 8.190 nan 0.000 0.439 53 G N 0.419 109.278 108.800 0.098 0.000 2.495 53 G HA2 0.638 4.597 3.960 -0.001 0.000 0.294 53 G HA3 0.638 4.597 3.960 -0.001 0.000 0.294 53 G C -1.535 173.400 174.900 0.059 0.000 1.397 53 G CA -0.134 45.081 45.100 0.191 0.000 0.790 53 G HN 1.030 nan 8.290 nan 0.000 0.486 54 F N -1.744 118.035 119.950 -0.285 0.000 2.773 54 F HA 0.799 5.326 4.527 -0.001 0.000 0.314 54 F C -0.288 175.183 175.800 -0.547 0.000 1.160 54 F CA -1.060 56.553 58.000 -0.646 0.000 0.920 54 F CB 0.820 39.647 39.000 -0.289 0.000 1.323 54 F HN 1.266 nan 8.300 nan 0.000 0.457 55 C N 0.109 119.192 119.300 -0.363 0.000 3.340 55 C HA 0.954 5.414 4.460 -0.001 0.000 0.333 55 C C -0.614 174.401 174.990 0.041 0.000 1.464 55 C CA -0.854 58.047 59.018 -0.195 0.000 1.337 55 C CB 1.181 28.954 27.740 0.056 0.000 1.740 55 C HN 1.742 nan 8.230 nan 0.000 0.450 56 C N 0.361 119.638 119.300 -0.038 0.000 2.783 56 C HA 0.889 5.349 4.460 -0.001 0.000 0.312 56 C C -0.974 174.067 174.990 0.085 0.000 1.182 56 C CA -0.424 58.514 59.018 -0.133 0.000 1.432 56 C CB 0.462 27.753 27.740 -0.748 0.000 1.933 56 C HN 1.043 nan 8.230 nan 0.000 0.473 57 V N 4.321 124.344 119.914 0.181 0.000 2.540 57 V HA 0.499 4.618 4.120 -0.001 0.000 0.302 57 V C 0.074 176.295 176.094 0.210 0.000 1.035 57 V CA -0.149 62.294 62.300 0.238 0.000 0.873 57 V CB 1.698 33.688 31.823 0.279 0.000 0.992 57 V HN 1.102 nan 8.190 nan 0.000 0.428 58 N N 2.658 121.501 118.700 0.239 0.000 2.327 58 N HA 0.110 4.850 4.740 -0.001 0.000 0.257 58 N C 0.553 176.160 175.510 0.163 0.000 1.281 58 N CA -0.313 52.851 53.050 0.189 0.000 0.942 58 N CB 0.410 39.008 38.487 0.187 0.000 1.199 58 N HN 0.489 nan 8.380 nan 0.000 0.532 59 D N -0.948 119.518 120.400 0.110 0.000 2.219 59 D HA -0.097 4.542 4.640 -0.001 0.000 0.205 59 D C 0.359 176.724 176.300 0.109 0.000 0.970 59 D CA 1.019 55.072 54.000 0.089 0.000 0.851 59 D CB -0.158 40.668 40.800 0.044 0.000 0.943 59 D HN 0.541 nan 8.370 nan 0.000 0.488 60 D N -0.447 120.051 120.400 0.163 0.000 2.363 60 D HA 0.043 4.683 4.640 -0.001 0.000 0.220 60 D C 1.415 177.842 176.300 0.212 0.000 0.994 60 D CA 0.831 54.968 54.000 0.228 0.000 0.890 60 D CB 0.423 41.423 40.800 0.334 0.000 0.906 60 D HN 0.285 nan 8.370 nan 0.000 0.530 61 G N 0.414 109.312 108.800 0.163 0.000 2.130 61 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.216 61 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.216 61 G C -0.368 174.460 174.900 -0.121 0.000 0.999 61 G CA -0.438 44.670 45.100 0.013 0.000 0.686 61 G HN 0.267 nan 8.290 nan 0.000 0.515 62 Y N -0.603 119.794 120.300 0.163 0.000 2.331 62 Y HA 0.655 5.205 4.550 -0.000 0.000 0.338 62 Y C 0.784 176.858 175.900 0.290 0.000 0.992 62 Y CA -1.258 56.958 58.100 0.194 0.000 1.121 62 Y CB 1.281 39.922 38.460 0.302 0.000 1.184 62 Y HN 0.100 nan 8.280 nan 0.000 0.469 63 L N 3.729 125.189 121.223 0.395 0.000 2.483 63 L HA 0.020 4.360 4.340 -0.001 0.000 0.276 63 L C 0.669 177.875 176.870 0.560 0.000 1.213 63 L CA 0.897 55.987 54.840 0.418 0.000 0.843 63 L CB 0.284 42.623 42.059 0.467 0.000 1.107 63 L HN 0.779 nan 8.230 nan 0.000 0.487 64 L N 0.980 122.458 121.223 0.426 0.000 2.766 64 L HA 0.279 4.619 4.340 -0.001 0.000 0.241 64 L C 0.090 177.180 176.870 0.366 0.000 1.080 64 L CA 0.020 55.142 54.840 0.470 0.000 0.909 64 L CB 0.313 42.586 42.059 0.357 0.000 1.277 64 L HN 0.612 nan 8.230 nan 0.000 0.510 65 Q N -0.780 119.034 119.800 0.023 0.000 2.418 65 Q HA 0.501 4.841 4.340 -0.001 0.000 0.282 65 Q C -1.901 173.717 176.000 -0.635 0.000 1.044 65 Q CA -0.632 54.951 55.803 -0.366 0.000 0.813 65 Q CB 3.260 31.802 28.738 -0.327 0.000 1.428 65 Q HN -0.009 nan 8.270 nan 0.000 0.402 66 Y N 1.102 120.786 120.300 -1.028 0.000 2.436 66 Y HA 0.557 5.106 4.550 -0.001 0.000 0.327 66 Y C -2.388 173.267 175.900 -0.409 0.000 1.138 66 Y CA -0.696 57.018 58.100 -0.642 0.000 1.042 66 Y CB 1.602 39.873 38.460 -0.314 0.000 1.302 66 Y HN 0.737 nan 8.280 nan 0.000 0.439 67 Y N 7.113 126.782 120.300 -1.052 0.000 2.333 67 Y HA 0.592 5.142 4.550 -0.000 0.000 0.319 67 Y C -2.451 173.158 175.900 -0.485 0.000 1.200 67 Y CA -0.954 56.800 58.100 -0.575 0.000 1.084 67 Y CB 1.128 39.309 38.460 -0.466 0.000 1.268 67 Y HN 0.838 nan 8.280 nan 0.000 0.422 68 L N 6.142 126.820 121.223 -0.908 0.000 2.362 68 L HA 0.492 4.832 4.340 -0.001 0.000 0.271 68 L C -0.406 176.011 176.870 -0.755 0.000 1.002 68 L CA -0.997 53.498 54.840 -0.575 0.000 0.818 68 L CB 2.145 44.033 42.059 -0.284 0.000 1.298 68 L HN 0.761 nan 8.230 nan 0.000 0.420 69 Q N 4.770 124.413 119.800 -0.262 0.000 2.283 69 Q HA -0.033 4.307 4.340 -0.001 0.000 0.301 69 Q C -1.383 174.587 176.000 -0.050 0.000 1.063 69 Q CA -0.954 54.819 55.803 -0.050 0.000 0.952 69 Q CB 0.757 29.613 28.738 0.197 0.000 1.166 69 Q HN 0.376 nan 8.270 nan 0.000 0.381 70 P HA -0.213 nan 4.420 nan 0.000 0.217 70 P C 0.134 177.374 177.300 -0.100 0.000 1.148 70 P CA 1.368 64.430 63.100 -0.063 0.000 0.828 70 P CB 0.070 31.768 31.700 -0.004 0.000 0.783 71 E N 0.669 120.751 120.200 -0.197 0.000 1.852 71 E HA 0.052 4.402 4.350 -0.001 0.000 0.276 71 E C -0.976 175.207 176.600 -0.694 0.000 1.163 71 E CA -0.466 55.712 56.400 -0.370 0.000 1.117 71 E CB -1.236 28.216 29.700 -0.414 0.000 1.124 71 E HN 0.283 nan 8.360 nan 0.000 0.458 72 F N 1.155 121.070 119.950 -0.059 0.000 2.584 72 F HA 0.028 4.555 4.527 -0.001 0.000 0.349 72 F C 1.443 177.211 175.800 -0.054 0.000 1.308 72 F CA -0.596 57.371 58.000 -0.055 0.000 1.020 72 F CB 0.422 39.381 39.000 -0.068 0.000 1.368 72 F HN 0.197 nan 8.300 nan 0.000 0.502 73 Q N 1.342 121.177 119.800 0.058 0.000 1.992 73 Q HA -0.266 4.073 4.340 -0.001 0.000 0.216 73 Q C 1.898 177.915 176.000 0.028 0.000 1.047 73 Q CA 2.689 58.506 55.803 0.024 0.000 0.899 73 Q CB -0.534 28.197 28.738 -0.011 0.000 1.021 73 Q HN 0.647 nan 8.270 nan 0.000 0.421 74 L N -0.927 120.313 121.223 0.028 0.000 2.109 74 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 74 L C 2.473 179.354 176.870 0.018 0.000 1.086 74 L CA 1.113 55.960 54.840 0.012 0.000 0.760 74 L CB -0.217 41.847 42.059 0.008 0.000 0.910 74 L HN 0.526 nan 8.230 nan 0.000 0.437 75 C N -1.543 117.790 119.300 0.055 0.000 2.446 75 C HA -0.157 4.303 4.460 -0.001 0.000 0.277 75 C C 3.211 178.194 174.990 -0.012 0.000 1.275 75 C CA 1.187 60.219 59.018 0.024 0.000 1.727 75 C CB -0.498 27.274 27.740 0.054 0.000 2.010 75 C HN 0.563 nan 8.230 nan 0.000 0.486 76 S N -0.091 115.629 115.700 0.035 0.000 2.359 76 S HA -0.278 4.191 4.470 -0.001 0.000 0.223 76 S C 1.917 176.533 174.600 0.028 0.000 1.039 76 S CA 1.865 60.095 58.200 0.050 0.000 1.042 76 S CB -0.350 62.910 63.200 0.100 0.000 0.915 76 S HN 0.701 nan 8.310 nan 0.000 0.439 77 Q N 0.228 120.023 119.800 -0.009 0.000 2.112 77 Q HA -0.178 4.162 4.340 -0.001 0.000 0.206 77 Q C 2.305 178.286 176.000 -0.032 0.000 0.987 77 Q CA 1.975 57.753 55.803 -0.041 0.000 0.858 77 Q CB -0.166 28.540 28.738 -0.053 0.000 0.905 77 Q HN 0.640 nan 8.270 nan 0.000 0.420 78 E N -0.187 119.990 120.200 -0.039 0.000 2.046 78 E HA -0.193 4.157 4.350 -0.001 0.000 0.190 78 E C 1.962 178.516 176.600 -0.078 0.000 0.982 78 E CA 0.696 57.063 56.400 -0.055 0.000 0.800 78 E CB -0.030 29.639 29.700 -0.051 0.000 0.756 78 E HN 0.197 nan 8.360 nan 0.000 0.449 79 L N 0.709 121.875 121.223 -0.096 0.000 1.978 79 L HA -0.221 4.119 4.340 -0.001 0.000 0.218 79 L C 2.138 178.915 176.870 -0.156 0.000 1.075 79 L CA 1.896 56.642 54.840 -0.157 0.000 0.767 79 L CB -1.040 40.871 42.059 -0.248 0.000 0.890 79 L HN 0.209 nan 8.230 nan 0.000 0.434 80 F N -0.137 119.667 119.950 -0.243 0.000 2.126 80 F HA -0.274 4.253 4.527 -0.001 0.000 0.299 80 F C 2.358 177.954 175.800 -0.341 0.000 1.096 80 F CA 2.274 60.066 58.000 -0.347 0.000 1.255 80 F CB -0.473 38.231 39.000 -0.493 0.000 0.997 80 F HN 0.124 nan 8.300 nan 0.000 0.479 81 T N 1.071 115.595 114.554 -0.051 0.000 2.746 81 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 81 T C 1.874 176.451 174.700 -0.206 0.000 1.039 81 T CA 1.475 63.501 62.100 -0.123 0.000 1.142 81 T CB -0.598 68.223 68.868 -0.079 0.000 0.866 81 T HN 0.261 nan 8.240 nan 0.000 0.444 82 L N 0.837 121.952 121.223 -0.180 0.000 1.971 82 L HA -0.110 4.230 4.340 -0.001 0.000 0.215 82 L C 2.231 178.961 176.870 -0.234 0.000 1.072 82 L CA 1.794 56.528 54.840 -0.176 0.000 0.758 82 L CB -0.490 41.480 42.059 -0.147 0.000 0.889 82 L HN 0.266 nan 8.230 nan 0.000 0.433 83 I N -0.726 119.656 120.570 -0.314 0.000 2.179 83 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 83 I C 2.555 178.404 176.117 -0.446 0.000 1.088 83 I CA 1.545 62.630 61.300 -0.358 0.000 1.357 83 I CB -0.413 37.333 38.000 -0.424 0.000 1.051 83 I HN 0.507 nan 8.210 nan 0.000 0.409 84 S N -0.230 115.047 115.700 -0.705 0.000 2.423 84 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 84 S C 1.661 175.962 174.600 -0.499 0.000 1.014 84 S CA 0.669 58.248 58.200 -1.034 0.000 0.965 84 S CB -0.220 62.085 63.200 -1.492 0.000 0.785 84 S HN 0.412 nan 8.310 nan 0.000 0.495 85 Q N 0.716 120.326 119.800 -0.317 0.000 2.228 85 Q HA 0.211 4.551 4.340 -0.001 0.000 0.211 85 Q C -0.028 175.902 176.000 -0.117 0.000 0.890 85 Q CA 0.052 55.757 55.803 -0.164 0.000 0.953 85 Q CB -0.146 28.513 28.738 -0.132 0.000 1.053 85 Q HN 0.658 nan 8.270 nan 0.000 0.471 86 Q N -1.697 118.028 119.800 -0.125 0.000 2.424 86 Q HA -0.217 4.122 4.340 -0.001 0.000 0.234 86 Q C 0.129 176.078 176.000 -0.085 0.000 0.748 86 Q CA 0.920 56.671 55.803 -0.086 0.000 1.286 86 Q CB -1.779 26.928 28.738 -0.052 0.000 1.494 86 Q HN 0.347 nan 8.270 nan 0.000 0.683 87 N N 0.239 118.876 118.700 -0.104 0.000 2.398 87 N HA 0.032 4.771 4.740 -0.001 0.000 0.188 87 N C -0.049 175.411 175.510 -0.083 0.000 1.122 87 N CA 0.473 53.471 53.050 -0.086 0.000 0.866 87 N CB 0.546 38.980 38.487 -0.090 0.000 0.970 87 N HN 0.139 nan 8.380 nan 0.000 0.462 88 S N -0.056 115.583 115.700 -0.101 0.000 2.399 88 S HA 0.146 4.615 4.470 -0.001 0.000 0.301 88 S C 1.199 175.754 174.600 -0.074 0.000 1.093 88 S CA -0.597 57.547 58.200 -0.094 0.000 1.077 88 S CB 0.202 63.321 63.200 -0.134 0.000 0.980 88 S HN 0.356 nan 8.310 nan 0.000 0.494 89 S N 4.126 119.798 115.700 -0.047 0.000 2.402 89 S HA -0.151 4.318 4.470 -0.001 0.000 0.233 89 S C 1.826 176.414 174.600 -0.020 0.000 1.030 89 S CA 1.513 59.697 58.200 -0.027 0.000 1.003 89 S CB -0.676 62.515 63.200 -0.015 0.000 0.813 89 S HN 0.884 nan 8.310 nan 0.000 0.477 90 V N 0.222 120.119 119.914 -0.029 0.000 2.825 90 V HA 0.274 4.393 4.120 -0.001 0.000 0.246 90 V C 1.741 177.803 176.094 -0.053 0.000 1.068 90 V CA 0.659 62.962 62.300 0.006 0.000 1.088 90 V CB -0.402 31.452 31.823 0.051 0.000 0.733 90 V HN 0.532 nan 8.190 nan 0.000 0.468 91 I N 0.897 121.315 120.570 -0.254 0.000 2.703 91 I HA 0.434 4.603 4.170 -0.001 0.000 0.259 91 I C 1.652 177.674 176.117 -0.159 0.000 1.151 91 I CA 0.967 61.990 61.300 -0.462 0.000 1.470 91 I CB -0.367 37.209 38.000 -0.706 0.000 1.112 91 I HN 0.593 nan 8.210 nan 0.000 0.437 92 G N 1.263 109.998 108.800 -0.108 0.000 2.542 92 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 92 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 92 G C -0.225 174.640 174.900 -0.057 0.000 1.286 92 G CA -0.507 44.562 45.100 -0.053 0.000 0.904 92 G HN 0.324 nan 8.290 nan 0.000 0.577 93 E N -0.147 120.035 120.200 -0.030 0.000 2.220 93 E HA 0.414 4.763 4.350 -0.001 0.000 0.272 93 E C -0.010 176.571 176.600 -0.031 0.000 1.099 93 E CA -0.029 56.354 56.400 -0.028 0.000 0.907 93 E CB 0.894 30.582 29.700 -0.020 0.000 1.022 93 E HN 0.516 nan 8.360 nan 0.000 0.428 94 V N 5.038 124.940 119.914 -0.021 0.000 2.384 94 V HA 0.117 4.237 4.120 -0.001 0.000 0.287 94 V C 0.765 176.861 176.094 0.002 0.000 1.020 94 V CA -0.561 61.739 62.300 0.001 0.000 0.850 94 V CB 1.561 33.431 31.823 0.079 0.000 0.987 94 V HN 0.676 nan 8.190 nan 0.000 0.436 95 K N 2.812 123.047 120.400 -0.274 0.000 2.186 95 K HA 0.363 4.683 4.320 -0.001 0.000 0.202 95 K C 0.936 177.154 176.600 -0.637 0.000 1.052 95 K CA 1.017 57.051 56.287 -0.421 0.000 0.965 95 K CB 0.279 32.364 32.500 -0.691 0.000 0.746 95 K HN 0.906 nan 8.250 nan 0.000 0.457 96 G N -0.947 107.274 108.800 -0.966 0.000 2.494 96 G HA2 0.624 4.584 3.960 -0.001 0.000 0.308 96 G HA3 0.624 4.584 3.960 -0.001 0.000 0.308 96 G C -1.908 172.626 174.900 -0.611 0.000 1.263 96 G CA -0.286 44.130 45.100 -1.140 0.000 0.840 96 G HN 0.137 nan 8.290 nan 0.000 0.479 97 A N -1.141 121.548 122.820 -0.218 0.000 2.594 97 A HA 0.805 5.124 4.320 -0.001 0.000 0.295 97 A C -1.971 175.617 177.584 0.007 0.000 1.071 97 A CA -0.600 51.528 52.037 0.153 0.000 0.685 97 A CB 1.203 20.431 19.000 0.379 0.000 1.285 97 A HN 0.878 nan 8.150 nan 0.000 0.405 98 F N 0.818 120.936 119.950 0.280 0.000 2.444 98 F HA 0.678 5.204 4.527 -0.000 0.000 0.342 98 F C 0.214 176.062 175.800 0.079 0.000 1.121 98 F CA -0.480 57.562 58.000 0.070 0.000 0.997 98 F CB 2.214 41.162 39.000 -0.087 0.000 1.130 98 F HN 0.478 nan 8.300 nan 0.000 0.454 99 V N 2.740 122.713 119.914 0.098 0.000 3.012 99 V HA 0.663 4.783 4.120 -0.001 0.000 0.307 99 V C -0.850 175.250 176.094 0.009 0.000 1.166 99 V CA -0.540 61.733 62.300 -0.044 0.000 0.974 99 V CB 2.433 33.902 31.823 -0.589 0.000 1.040 99 V HN 0.824 nan 8.190 nan 0.000 0.428 100 S N 2.359 118.090 115.700 0.052 0.000 2.687 100 S HA 0.337 4.807 4.470 -0.001 0.000 0.283 100 S C 1.183 175.805 174.600 0.038 0.000 1.170 100 S CA 0.278 58.495 58.200 0.028 0.000 1.008 100 S CB 1.420 64.630 63.200 0.016 0.000 1.026 100 S HN 1.490 nan 8.310 nan 0.000 0.541 101 T N -1.873 112.730 114.554 0.081 0.000 3.077 101 T HA 0.039 4.389 4.350 -0.001 0.000 0.269 101 T C 1.401 176.206 174.700 0.175 0.000 1.146 101 T CA 0.738 62.916 62.100 0.130 0.000 1.091 101 T CB -0.619 68.341 68.868 0.152 0.000 0.892 101 T HN 0.894 nan 8.240 nan 0.000 0.533 102 A N 0.779 123.621 122.820 0.036 0.000 2.275 102 A HA 0.299 4.619 4.320 -0.001 0.000 0.212 102 A C 0.834 178.372 177.584 -0.077 0.000 1.201 102 A CA -0.270 51.695 52.037 -0.119 0.000 0.843 102 A CB -0.036 18.705 19.000 -0.432 0.000 0.873 102 A HN 0.604 nan 8.150 nan 0.000 0.492 103 E N 0.220 120.410 120.200 -0.018 0.000 2.400 103 E HA 0.385 4.734 4.350 -0.001 0.000 0.232 103 E C 0.404 177.038 176.600 0.056 0.000 0.988 103 E CA -0.253 56.156 56.400 0.015 0.000 0.823 103 E CB 0.740 30.529 29.700 0.147 0.000 1.246 103 E HN 0.414 nan 8.360 nan 0.000 0.441 104 L N 1.210 122.450 121.223 0.028 0.000 1.994 104 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 104 L C 1.723 178.601 176.870 0.013 0.000 1.071 104 L CA 1.527 56.376 54.840 0.014 0.000 0.745 104 L CB -0.330 41.735 42.059 0.009 0.000 0.892 104 L HN 0.438 nan 8.230 nan 0.000 0.431 105 N N -1.238 117.498 118.700 0.060 0.000 2.084 105 N HA -0.261 4.479 4.740 -0.001 0.000 0.190 105 N C 1.843 177.389 175.510 0.060 0.000 1.030 105 N CA 1.253 54.337 53.050 0.056 0.000 0.849 105 N CB -0.259 38.290 38.487 0.104 0.000 1.012 105 N HN 0.229 nan 8.380 nan 0.000 0.423 106 Y N 1.996 122.321 120.300 0.041 0.000 2.128 106 Y HA -0.218 4.331 4.550 -0.001 0.000 0.284 106 Y C 2.399 178.204 175.900 -0.159 0.000 1.154 106 Y CA 1.593 59.706 58.100 0.023 0.000 1.149 106 Y CB -0.834 37.786 38.460 0.268 0.000 0.976 106 Y HN 0.159 nan 8.280 nan 0.000 0.505 107 Q N -0.119 119.589 119.800 -0.152 0.000 2.084 107 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 107 Q C 2.330 178.123 176.000 -0.346 0.000 0.978 107 Q CA 1.711 57.340 55.803 -0.289 0.000 0.844 107 Q CB -0.333 28.327 28.738 -0.130 0.000 0.898 107 Q HN 0.562 nan 8.270 nan 0.000 0.426 108 A N 0.764 123.430 122.820 -0.256 0.000 1.908 108 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 108 A C 2.027 179.373 177.584 -0.397 0.000 1.181 108 A CA 1.376 53.256 52.037 -0.262 0.000 0.627 108 A CB -0.671 18.222 19.000 -0.177 0.000 0.818 108 A HN 0.449 nan 8.150 nan 0.000 0.445 109 L N -1.046 119.835 121.223 -0.570 0.000 2.156 109 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 109 L C 2.681 178.990 176.870 -0.935 0.000 1.095 109 L CA 0.815 55.126 54.840 -0.882 0.000 0.770 109 L CB -0.761 40.426 42.059 -1.453 0.000 0.914 109 L HN 0.466 nan 8.230 nan 0.000 0.439 110 C N 0.188 118.977 119.300 -0.851 0.000 2.413 110 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 110 C C 2.777 177.335 174.990 -0.719 0.000 1.228 110 C CA 0.656 59.294 59.018 -0.633 0.000 1.731 110 C CB -0.863 26.357 27.740 -0.867 0.000 2.042 110 C HN 0.429 nan 8.230 nan 0.000 0.468 111 L N 0.805 121.586 121.223 -0.737 0.000 2.012 111 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 111 L C 2.260 178.964 176.870 -0.277 0.000 1.073 111 L CA 1.680 56.226 54.840 -0.490 0.000 0.748 111 L CB -0.759 41.115 42.059 -0.308 0.000 0.891 111 L HN 0.332 nan 8.230 nan 0.000 0.431 112 D N -0.435 119.805 120.400 -0.266 0.000 2.218 112 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 112 D C 1.490 177.722 176.300 -0.113 0.000 0.976 112 D CA 1.069 54.967 54.000 -0.171 0.000 0.853 112 D CB -0.161 40.526 40.800 -0.187 0.000 0.939 112 D HN 0.383 nan 8.370 nan 0.000 0.481 113 N N -0.413 118.224 118.700 -0.106 0.000 2.171 113 N HA 0.081 4.821 4.740 -0.001 0.000 0.212 113 N C -0.277 175.310 175.510 0.129 0.000 1.184 113 N CA 0.015 53.053 53.050 -0.021 0.000 0.888 113 N CB 1.180 39.639 38.487 -0.048 0.000 1.038 113 N HN -0.098 nan 8.380 nan 0.000 0.517 114 S N -0.303 115.473 115.700 0.127 0.000 2.651 114 S HA 0.594 5.064 4.470 -0.001 0.000 0.291 114 S C 1.003 175.717 174.600 0.192 0.000 1.141 114 S CA -0.561 57.790 58.200 0.252 0.000 1.027 114 S CB 2.254 65.583 63.200 0.215 0.000 1.043 114 S HN 0.266 nan 8.310 nan 0.000 0.530 115 A N 1.167 124.109 122.820 0.204 0.000 1.944 115 A HA 0.385 4.704 4.320 -0.001 0.000 0.207 115 A C 1.026 178.711 177.584 0.169 0.000 1.265 115 A CA 0.903 53.029 52.037 0.149 0.000 0.712 115 A CB -0.345 18.721 19.000 0.109 0.000 0.915 115 A HN 0.807 nan 8.150 nan 0.000 0.470 116 T N -3.214 111.454 114.554 0.191 0.000 2.812 116 T HA 0.684 5.033 4.350 -0.001 0.000 0.294 116 T C -0.729 174.105 174.700 0.222 0.000 1.159 116 T CA -0.271 61.927 62.100 0.162 0.000 1.008 116 T CB 1.529 70.410 68.868 0.022 0.000 1.289 116 T HN 1.176 nan 8.240 nan 0.000 0.514 117 F N -1.184 118.715 119.950 -0.085 0.000 2.713 117 F HA 0.849 5.376 4.527 -0.001 0.000 0.311 117 F C -1.617 174.033 175.800 -0.250 0.000 1.141 117 F CA -1.180 56.641 58.000 -0.298 0.000 0.939 117 F CB 1.521 40.181 39.000 -0.566 0.000 1.325 117 F HN 1.040 nan 8.300 nan 0.000 0.453 118 K N 1.082 121.323 120.400 -0.264 0.000 2.536 118 K HA 0.770 5.090 4.320 -0.001 0.000 0.269 118 K C -2.146 174.431 176.600 -0.037 0.000 0.965 118 K CA -1.097 55.031 56.287 -0.265 0.000 0.860 118 K CB 2.363 34.717 32.500 -0.243 0.000 1.423 118 K HN 0.607 nan 8.250 nan 0.000 0.438 119 V N 2.320 122.237 119.914 0.005 0.000 2.498 119 V HA 0.032 4.152 4.120 -0.001 0.000 0.279 119 V C 0.977 177.079 176.094 0.012 0.000 1.048 119 V CA -0.216 62.097 62.300 0.021 0.000 0.967 119 V CB 0.747 32.595 31.823 0.042 0.000 0.988 119 V HN 1.006 nan 8.190 nan 0.000 0.473 120 N N 2.790 121.505 118.700 0.026 0.000 2.333 120 N HA 0.021 4.760 4.740 -0.001 0.000 0.183 120 N C 0.434 175.997 175.510 0.088 0.000 1.030 120 N CA 0.847 53.947 53.050 0.084 0.000 0.867 120 N CB 0.477 39.042 38.487 0.129 0.000 1.027 120 N HN 0.825 nan 8.380 nan 0.000 0.435 121 S N -1.319 114.414 115.700 0.056 0.000 2.615 121 S HA 0.551 5.021 4.470 -0.001 0.000 0.269 121 S C -1.164 173.459 174.600 0.038 0.000 1.161 121 S CA -0.990 57.259 58.200 0.081 0.000 0.817 121 S CB 1.512 64.805 63.200 0.156 0.000 1.131 121 S HN 0.023 nan 8.310 nan 0.000 0.467 125 Q N 0.561 120.691 119.800 0.550 0.000 2.451 125 Q HA 0.368 4.708 4.340 -0.001 0.000 0.281 125 Q C -1.604 174.610 176.000 0.357 0.000 1.099 125 Q CA -0.993 55.103 55.803 0.488 0.000 0.806 125 Q CB 2.108 31.010 28.738 0.273 0.000 1.419 125 Q HN 0.764 nan 8.270 nan 0.000 0.427 126 H N 2.129 121.199 119.070 0.001 0.000 2.502 126 H HA 0.321 4.877 4.556 -0.001 0.000 0.327 126 H C -1.281 173.930 175.328 -0.195 0.000 1.099 126 H CA -0.190 55.556 56.048 -0.505 0.000 1.323 126 H CB 1.101 30.441 29.762 -0.703 0.000 1.450 126 H HN 0.525 nan 8.280 nan 0.000 0.502 127 N N 2.523 120.725 118.700 -0.830 0.000 2.443 127 N HA 0.104 4.843 4.740 -0.001 0.000 0.269 127 N C 0.575 175.680 175.510 -0.674 0.000 0.985 127 N CA -0.357 52.367 53.050 -0.544 0.000 0.921 127 N CB 1.512 39.843 38.487 -0.261 0.000 1.195 127 N HN 0.517 nan 8.380 nan 0.000 0.492 128 T N 2.162 116.504 114.554 -0.354 0.000 2.759 128 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 128 T C 1.269 175.903 174.700 -0.109 0.000 1.042 128 T CA 1.429 63.448 62.100 -0.135 0.000 1.140 128 T CB 0.016 68.873 68.868 -0.018 0.000 0.864 128 T HN 0.516 nan 8.240 nan 0.000 0.455 129 K N 0.593 120.927 120.400 -0.111 0.000 2.217 129 K HA 0.100 4.420 4.320 -0.001 0.000 0.202 129 K C 1.856 178.416 176.600 -0.068 0.000 1.051 129 K CA 0.533 56.779 56.287 -0.067 0.000 0.952 129 K CB -0.115 32.355 32.500 -0.051 0.000 0.736 129 K HN 0.213 nan 8.250 nan 0.000 0.453 130 L N 1.007 122.163 121.223 -0.111 0.000 2.376 130 L HA 0.053 4.393 4.340 -0.001 0.000 0.219 130 L C 1.307 178.155 176.870 -0.037 0.000 1.133 130 L CA 0.725 55.521 54.840 -0.073 0.000 0.816 130 L CB -1.289 40.717 42.059 -0.087 0.000 0.933 130 L HN 0.057 nan 8.230 nan 0.000 0.449 135 L N 2.251 123.479 121.223 0.008 0.000 2.516 135 L HA 0.143 4.482 4.340 -0.001 0.000 0.288 135 L C 0.638 177.517 176.870 0.014 0.000 1.246 135 L CA 0.681 55.528 54.840 0.010 0.000 0.844 135 L CB 0.464 42.535 42.059 0.019 0.000 1.106 135 L HN 0.105 nan 8.230 nan 0.000 0.509 142 I N 1.932 122.511 120.570 0.016 0.000 2.598 142 I HA 0.405 4.574 4.170 -0.001 0.000 0.284 142 I C -0.167 175.801 176.117 -0.248 0.000 1.140 142 I CA 0.467 61.533 61.300 -0.389 0.000 1.420 142 I CB 0.469 38.285 38.000 -0.307 0.000 1.387 142 I HN 0.694 nan 8.210 nan 0.000 0.553 143 A N 6.359 128.943 122.820 -0.394 0.000 2.524 143 A HA 0.491 4.811 4.320 -0.001 0.000 0.250 143 A C 0.566 178.022 177.584 -0.214 0.000 1.078 143 A CA 0.304 52.165 52.037 -0.293 0.000 0.761 143 A CB -0.631 17.894 19.000 -0.791 0.000 1.012 143 A HN 0.937 nan 8.150 nan 0.000 0.500 144 G N 1.333 110.083 108.800 -0.082 0.000 2.437 144 G HA2 0.427 4.386 3.960 -0.001 0.000 0.319 144 G HA3 0.427 4.386 3.960 -0.001 0.000 0.319 144 G C 0.860 175.728 174.900 -0.054 0.000 1.158 144 G CA 0.319 45.373 45.100 -0.076 0.000 0.899 144 G HN 0.630 nan 8.290 nan 0.000 0.502 145 T N 0.955 115.475 114.554 -0.057 0.000 2.624 145 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 145 T C 2.125 176.826 174.700 0.001 0.000 1.041 145 T CA 2.256 64.334 62.100 -0.036 0.000 1.159 145 T CB -0.211 68.636 68.868 -0.036 0.000 0.863 145 T HN 0.660 nan 8.240 nan 0.000 0.434 146 E N 1.159 121.360 120.200 0.001 0.000 2.331 146 E HA -0.107 4.242 4.350 -0.001 0.000 0.199 146 E C 2.104 178.740 176.600 0.060 0.000 1.008 146 E CA 0.767 57.177 56.400 0.018 0.000 0.843 146 E CB -0.209 29.488 29.700 -0.007 0.000 0.761 146 E HN 0.590 nan 8.360 nan 0.000 0.507 147 Q N -0.168 119.696 119.800 0.106 0.000 2.403 147 Q HA 0.049 4.389 4.340 -0.001 0.000 0.203 147 Q C 1.615 177.814 176.000 0.333 0.000 0.932 147 Q CA -0.140 55.810 55.803 0.245 0.000 0.945 147 Q CB 0.137 29.124 28.738 0.416 0.000 1.045 147 Q HN 0.209 nan 8.270 nan 0.000 0.511 148 L N 0.635 121.975 121.223 0.195 0.000 1.970 148 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 148 L C 2.374 179.394 176.870 0.250 0.000 1.071 148 L CA 2.328 57.283 54.840 0.192 0.000 0.751 148 L CB -1.155 40.964 42.059 0.099 0.000 0.889 148 L HN 0.136 nan 8.230 nan 0.000 0.432 149 T N -1.052 113.611 114.554 0.182 0.000 2.699 149 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 149 T C 1.847 176.656 174.700 0.181 0.000 1.036 149 T CA 1.695 63.895 62.100 0.166 0.000 1.147 149 T CB -0.398 68.537 68.868 0.112 0.000 0.862 149 T HN 0.566 nan 8.240 nan 0.000 0.446 150 A N -0.210 122.716 122.820 0.177 0.000 1.933 150 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 150 A C 2.012 179.621 177.584 0.042 0.000 1.175 150 A CA 1.354 53.457 52.037 0.111 0.000 0.628 150 A CB -0.966 18.116 19.000 0.137 0.000 0.814 150 A HN 0.601 nan 8.150 nan 0.000 0.444 151 F N -0.399 119.604 119.950 0.088 0.000 2.186 151 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 151 F C 2.426 178.439 175.800 0.355 0.000 1.090 151 F CA 1.430 59.468 58.000 0.063 0.000 1.307 151 F CB -0.383 38.465 39.000 -0.253 0.000 1.019 151 F HN 0.025 nan 8.300 nan 0.000 0.489 152 V N -0.616 119.608 119.914 0.518 0.000 2.261 152 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 152 V C 2.286 178.556 176.094 0.293 0.000 1.047 152 V CA 2.440 64.999 62.300 0.432 0.000 1.015 152 V CB -1.068 30.934 31.823 0.300 0.000 0.642 152 V HN 0.349 nan 8.190 nan 0.000 0.446 153 T N -0.048 114.640 114.554 0.224 0.000 2.759 153 T HA -0.237 4.113 4.350 -0.001 0.000 0.269 153 T C 1.633 176.431 174.700 0.165 0.000 1.042 153 T CA 2.147 64.340 62.100 0.156 0.000 1.140 153 T CB -0.415 68.526 68.868 0.122 0.000 0.864 153 T HN 0.505 nan 8.240 nan 0.000 0.455 154 F N 1.752 121.726 119.950 0.040 0.000 2.113 154 F HA 0.039 4.566 4.527 -0.001 0.000 0.297 154 F C 2.417 178.259 175.800 0.071 0.000 1.103 154 F CA 1.137 59.136 58.000 -0.002 0.000 1.248 154 F CB -0.432 38.493 39.000 -0.126 0.000 0.999 154 F HN 0.133 nan 8.300 nan 0.000 0.475 155 A N 0.513 123.500 122.820 0.278 0.000 1.873 155 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 155 A C 2.391 179.988 177.584 0.021 0.000 1.186 155 A CA 1.541 53.684 52.037 0.178 0.000 0.616 155 A CB -1.586 17.664 19.000 0.418 0.000 0.823 155 A HN 0.512 nan 8.150 nan 0.000 0.442 156 A N 0.066 122.926 122.820 0.068 0.000 1.892 156 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 156 A C 2.476 180.037 177.584 -0.039 0.000 1.188 156 A CA 2.474 54.524 52.037 0.021 0.000 0.631 156 A CB -1.074 17.957 19.000 0.052 0.000 0.822 156 A HN 1.163 nan 8.150 nan 0.000 0.447 157 A N -1.071 121.706 122.820 -0.073 0.000 2.066 157 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 157 A C 1.841 179.329 177.584 -0.161 0.000 1.157 157 A CA 1.485 53.460 52.037 -0.104 0.000 0.670 157 A CB -0.317 18.624 19.000 -0.100 0.000 0.804 157 A HN 0.590 nan 8.150 nan 0.000 0.453 158 N N -0.840 117.716 118.700 -0.242 0.000 2.332 158 N HA 0.152 4.891 4.740 -0.001 0.000 0.190 158 N C 1.251 176.666 175.510 -0.158 0.000 1.117 158 N CA 1.146 54.036 53.050 -0.268 0.000 0.883 158 N CB 0.549 38.718 38.487 -0.529 0.000 1.089 158 N HN 0.727 nan 8.380 nan 0.000 0.480 159 I N -4.666 115.837 120.570 -0.112 0.000 4.338 159 I HA 0.440 4.609 4.170 -0.001 0.000 0.329 159 I C 0.946 177.023 176.117 -0.067 0.000 1.378 159 I CA -0.001 61.256 61.300 -0.071 0.000 1.170 159 I CB 0.625 38.599 38.000 -0.044 0.000 1.206 159 I HN -0.087 nan 8.210 nan 0.000 0.432 160 G N 2.242 111.004 108.800 -0.063 0.000 2.155 160 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 160 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 160 G C 0.533 175.398 174.900 -0.059 0.000 0.983 160 G CA 0.242 45.309 45.100 -0.055 0.000 0.676 160 G HN 0.968 nan 8.290 nan 0.000 0.528 161 A N 0.168 122.953 122.820 -0.058 0.000 2.448 161 A HA 0.613 4.933 4.320 -0.001 0.000 0.239 161 A C -1.363 176.213 177.584 -0.013 0.000 1.080 161 A CA -0.258 51.733 52.037 -0.078 0.000 0.779 161 A CB 0.203 19.160 19.000 -0.071 0.000 1.026 161 A HN 0.241 nan 8.150 nan 0.000 0.499 162 P HA 0.235 nan 4.420 nan 0.000 0.279 162 P C 0.301 177.681 177.300 0.133 0.000 1.239 162 P CA -0.331 62.800 63.100 0.052 0.000 0.789 162 P CB 0.790 32.510 31.700 0.034 0.000 0.933 163 E N 1.145 121.407 120.200 0.103 0.000 2.077 163 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 163 E C 1.530 178.203 176.600 0.122 0.000 0.989 163 E CA 1.268 57.736 56.400 0.113 0.000 0.800 163 E CB -0.022 29.730 29.700 0.087 0.000 0.746 163 E HN 0.458 nan 8.360 nan 0.000 0.452 164 Q N 0.127 119.999 119.800 0.120 0.000 2.050 164 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 164 Q C 1.598 177.674 176.000 0.127 0.000 0.980 164 Q CA 1.557 57.423 55.803 0.106 0.000 0.840 164 Q CB -0.483 28.314 28.738 0.098 0.000 0.898 164 Q HN 0.404 nan 8.270 nan 0.000 0.424 165 W N -0.517 120.781 121.300 -0.003 0.000 2.355 165 W HA -0.191 4.469 4.660 -0.001 0.000 0.309 165 W C 1.378 177.892 176.519 -0.010 0.000 1.206 165 W CA 0.935 58.273 57.345 -0.011 0.000 1.284 165 W CB -0.232 29.201 29.460 -0.044 0.000 1.145 165 W HN 0.193 nan 8.180 nan 0.000 0.502 166 L N 0.427 121.748 121.223 0.164 0.000 2.131 166 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 166 L C 2.396 179.212 176.870 -0.090 0.000 1.092 166 L CA 2.241 57.045 54.840 -0.060 0.000 0.759 166 L CB -1.699 40.377 42.059 0.028 0.000 0.903 166 L HN -0.017 nan 8.230 nan 0.000 0.435 167 T N -1.109 113.448 114.554 0.005 0.000 2.746 167 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 167 T C 1.854 176.531 174.700 -0.038 0.000 1.039 167 T CA 1.087 63.210 62.100 0.037 0.000 1.142 167 T CB 0.016 68.913 68.868 0.049 0.000 0.866 167 T HN 0.312 nan 8.240 nan 0.000 0.444 168 Q N -0.276 119.444 119.800 -0.134 0.000 2.083 168 Q HA -0.001 4.339 4.340 -0.001 0.000 0.198 168 Q C 2.043 177.887 176.000 -0.260 0.000 0.969 168 Q CA 1.129 56.821 55.803 -0.184 0.000 0.838 168 Q CB -0.497 28.118 28.738 -0.206 0.000 0.900 168 Q HN 0.669 nan 8.270 nan 0.000 0.436 169 Y N 0.230 120.167 120.300 -0.605 0.000 2.133 169 Y HA -0.265 4.285 4.550 -0.001 0.000 0.287 169 Y C 1.893 177.645 175.900 -0.247 0.000 1.134 169 Y CA 1.498 59.207 58.100 -0.651 0.000 1.133 169 Y CB -0.332 37.374 38.460 -1.256 0.000 0.987 169 Y HN 0.005 nan 8.280 nan 0.000 0.502 170 Y N 0.216 120.383 120.300 -0.221 0.000 2.314 170 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 170 Y C 2.676 178.430 175.900 -0.244 0.000 1.129 170 Y CA 0.607 58.569 58.100 -0.231 0.000 1.201 170 Y CB -1.290 37.143 38.460 -0.046 0.000 0.999 170 Y HN 0.235 nan 8.280 nan 0.000 0.541 171 G N 0.067 108.853 108.800 -0.024 0.000 2.476 171 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.218 171 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.218 171 G C 1.703 176.523 174.900 -0.134 0.000 1.164 171 G CA 1.415 46.470 45.100 -0.075 0.000 0.768 171 G HN 0.415 nan 8.290 nan 0.000 0.560 172 N N -0.333 118.257 118.700 -0.183 0.000 2.188 172 N HA -0.033 4.706 4.740 -0.001 0.000 0.184 172 N C 2.060 177.430 175.510 -0.234 0.000 1.018 172 N CA 0.647 53.576 53.050 -0.202 0.000 0.858 172 N CB -0.240 38.109 38.487 -0.230 0.000 0.989 172 N HN 0.168 nan 8.380 nan 0.000 0.426 173 L N 0.712 121.751 121.223 -0.307 0.000 2.093 173 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 173 L C 1.977 178.690 176.870 -0.260 0.000 1.085 173 L CA 1.087 55.746 54.840 -0.301 0.000 0.755 173 L CB -0.589 41.266 42.059 -0.341 0.000 0.904 173 L HN 0.309 nan 8.230 nan 0.000 0.435 174 I N -0.896 119.519 120.570 -0.258 0.000 2.226 174 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 174 I C 2.254 178.255 176.117 -0.194 0.000 1.100 174 I CA 1.091 62.235 61.300 -0.260 0.000 1.374 174 I CB -0.259 37.602 38.000 -0.231 0.000 1.057 174 I HN 0.341 nan 8.210 nan 0.000 0.413 175 E N 0.634 120.739 120.200 -0.158 0.000 2.153 175 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 175 E C 2.019 178.547 176.600 -0.119 0.000 0.988 175 E CA 0.925 57.251 56.400 -0.123 0.000 0.811 175 E CB -0.065 29.572 29.700 -0.105 0.000 0.746 175 E HN 0.476 nan 8.360 nan 0.000 0.466 176 R N 0.510 120.927 120.500 -0.138 0.000 2.310 176 R HA 0.078 4.417 4.340 -0.001 0.000 0.202 176 R C -0.042 176.196 176.300 -0.102 0.000 0.933 176 R CA 0.057 56.089 56.100 -0.112 0.000 1.054 176 R CB 0.198 30.426 30.300 -0.120 0.000 0.985 176 R HN -0.021 nan 8.270 nan 0.000 0.489 177 K N 0.610 120.917 120.400 -0.154 0.000 3.150 177 K HA -0.232 4.088 4.320 -0.001 0.000 0.267 177 K C -0.426 176.062 176.600 -0.187 0.000 1.028 177 K CA 0.873 57.039 56.287 -0.201 0.000 0.753 177 K CB -1.319 31.117 32.500 -0.106 0.000 1.288 177 K HN 0.466 nan 8.250 nan 0.000 0.473 178 E N -0.017 120.059 120.200 -0.207 0.000 2.562 178 E HA 0.083 4.433 4.350 -0.001 0.000 0.214 178 E C -0.172 176.379 176.600 -0.083 0.000 0.979 178 E CA -0.265 56.108 56.400 -0.046 0.000 1.002 178 E CB 0.439 30.113 29.700 -0.044 0.000 1.048 178 E HN 0.178 nan 8.360 nan 0.000 0.488 179 L N 0.574 121.552 121.223 -0.408 0.000 2.329 179 L HA 0.515 4.855 4.340 -0.001 0.000 0.279 179 L C -1.407 175.068 176.870 -0.657 0.000 1.014 179 L CA -0.515 54.075 54.840 -0.417 0.000 0.814 179 L CB 0.676 42.347 42.059 -0.647 0.000 1.257 179 L HN -0.214 nan 8.230 nan 0.000 0.424 180 F N 2.171 121.986 119.950 -0.224 0.000 2.588 180 F HA 0.798 5.325 4.527 -0.001 0.000 0.314 180 F C 0.609 176.422 175.800 0.022 0.000 1.069 180 F CA -0.543 57.390 58.000 -0.113 0.000 0.931 180 F CB 2.435 41.372 39.000 -0.105 0.000 1.260 180 F HN 0.562 nan 8.300 nan 0.000 0.465 181 G N 0.539 109.530 108.800 0.319 0.000 2.495 181 G HA2 0.464 4.424 3.960 -0.001 0.000 0.318 181 G HA3 0.464 4.424 3.960 -0.001 0.000 0.318 181 G C -2.524 172.377 174.900 0.001 0.000 1.257 181 G CA -0.549 44.626 45.100 0.125 0.000 0.962 181 G HN 0.484 nan 8.290 nan 0.000 0.483 182 Y N 1.687 121.764 120.300 -0.372 0.000 2.369 182 Y HA 0.632 5.182 4.550 -0.001 0.000 0.337 182 Y C -1.364 174.302 175.900 -0.390 0.000 0.961 182 Y CA -2.551 55.394 58.100 -0.258 0.000 1.186 182 Y CB 0.734 39.074 38.460 -0.200 0.000 1.139 182 Y HN 0.481 nan 8.280 nan 0.000 0.494 183 W N 5.842 127.007 121.300 -0.225 0.000 2.573 183 W HA 0.429 5.089 4.660 -0.001 0.000 0.326 183 W C -0.479 175.850 176.519 -0.317 0.000 1.049 183 W CA -0.541 56.633 57.345 -0.285 0.000 1.220 183 W CB 1.013 30.375 29.460 -0.164 0.000 1.373 183 W HN 0.482 nan 8.180 nan 0.000 0.507 184 H N 3.737 122.713 119.070 -0.156 0.000 3.013 184 H HA 0.173 4.728 4.556 -0.001 0.000 0.326 184 H C -0.188 175.122 175.328 -0.029 0.000 0.973 184 H CA -0.676 55.292 56.048 -0.134 0.000 1.369 184 H CB 0.915 30.524 29.762 -0.255 0.000 1.598 184 H HN 0.638 nan 8.280 nan 0.000 0.518 185 K N 3.581 123.822 120.400 -0.264 0.000 3.278 185 K HA -0.238 4.082 4.320 -0.001 0.000 0.270 185 K C 0.834 177.433 176.600 -0.002 0.000 0.955 185 K CA 0.895 57.093 56.287 -0.149 0.000 0.723 185 K CB -1.450 30.955 32.500 -0.158 0.000 1.382 185 K HN 1.112 nan 8.250 nan 0.000 0.461 186 G N 0.122 108.950 108.800 0.046 0.000 2.199 186 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.254 186 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.254 186 G C -0.069 174.985 174.900 0.256 0.000 0.982 186 G CA 0.894 46.049 45.100 0.091 0.000 0.632 186 G HN 0.596 nan 8.290 nan 0.000 0.529 187 K N 0.047 120.586 120.400 0.232 0.000 2.318 187 K HA 0.788 5.108 4.320 -0.001 0.000 0.249 187 K C -0.131 176.364 176.600 -0.175 0.000 0.942 187 K CA -1.279 55.074 56.287 0.110 0.000 0.808 187 K CB 1.759 34.284 32.500 0.041 0.000 1.189 187 K HN 0.090 nan 8.250 nan 0.000 0.428 188 L N 4.327 125.183 121.223 -0.611 0.000 2.410 188 L HA 0.112 4.452 4.340 -0.001 0.000 0.273 188 L C 0.738 177.234 176.870 -0.624 0.000 1.144 188 L CA -0.247 53.925 54.840 -1.113 0.000 0.863 188 L CB 0.514 41.595 42.059 -1.629 0.000 1.140 188 L HN 0.728 nan 8.230 nan 0.000 0.463 189 L N 3.870 124.750 121.223 -0.571 0.000 2.556 189 L HA 0.385 4.725 4.340 -0.001 0.000 0.226 189 L C 0.500 177.332 176.870 -0.064 0.000 1.089 189 L CA 0.068 54.762 54.840 -0.243 0.000 0.864 189 L CB 0.213 42.081 42.059 -0.318 0.000 1.067 189 L HN 0.724 nan 8.230 nan 0.000 0.477 190 A N -0.117 122.526 122.820 -0.295 0.000 2.599 190 A HA 0.765 5.085 4.320 -0.001 0.000 0.294 190 A C -1.597 175.821 177.584 -0.276 0.000 1.055 190 A CA -0.156 51.830 52.037 -0.084 0.000 0.683 190 A CB 1.077 20.159 19.000 0.137 0.000 1.278 190 A HN -0.030 nan 8.150 nan 0.000 0.412 191 A N 0.309 123.127 122.820 -0.004 0.000 2.342 191 A HA 0.897 5.217 4.320 -0.001 0.000 0.323 191 A C 0.142 177.838 177.584 0.185 0.000 1.125 191 A CA -0.019 52.094 52.037 0.127 0.000 0.785 191 A CB 1.376 20.549 19.000 0.287 0.000 1.221 191 A HN 2.248 nan 8.150 nan 0.000 0.463 192 G N 0.784 109.689 108.800 0.176 0.000 2.542 192 G HA2 0.611 4.571 3.960 -0.001 0.000 0.311 192 G HA3 0.611 4.571 3.960 -0.001 0.000 0.311 192 G C -1.099 173.936 174.900 0.225 0.000 1.298 192 G CA -0.499 44.705 45.100 0.173 0.000 0.973 192 G HN 0.683 nan 8.290 nan 0.000 0.487 193 E N 0.312 120.634 120.200 0.204 0.000 2.176 193 E HA 0.350 4.699 4.350 -0.001 0.000 0.267 193 E C -1.202 175.508 176.600 0.183 0.000 0.893 193 E CA -0.600 55.924 56.400 0.207 0.000 0.761 193 E CB 2.388 32.209 29.700 0.203 0.000 1.133 193 E HN 0.369 nan 8.360 nan 0.000 0.409 194 C N 5.141 124.579 119.300 0.230 0.000 2.357 194 C HA 0.354 4.813 4.460 -0.001 0.000 0.300 194 C C -0.193 174.884 174.990 0.144 0.000 1.074 194 C CA -0.535 58.599 59.018 0.194 0.000 1.566 194 C CB -1.081 26.812 27.740 0.256 0.000 1.791 194 C HN 0.675 nan 8.230 nan 0.000 0.415 195 R N 3.937 124.466 120.500 0.049 0.000 2.265 195 R HA 0.570 4.910 4.340 -0.001 0.000 0.319 195 R C -0.780 175.422 176.300 -0.164 0.000 1.006 195 R CA -0.562 55.496 56.100 -0.070 0.000 0.880 195 R CB 1.094 31.319 30.300 -0.126 0.000 1.077 195 R HN 0.501 nan 8.270 nan 0.000 0.454 196 L N 3.324 124.460 121.223 -0.146 0.000 2.379 196 L HA 0.382 4.722 4.340 -0.001 0.000 0.269 196 L C -0.347 176.358 176.870 -0.275 0.000 1.084 196 L CA 0.077 54.846 54.840 -0.118 0.000 0.802 196 L CB 0.446 42.487 42.059 -0.031 0.000 1.175 196 L HN 0.396 nan 8.230 nan 0.000 0.448 197 F N 0.751 120.658 119.950 -0.072 0.000 2.404 197 F HA 0.249 4.776 4.527 -0.001 0.000 0.339 197 F C 1.171 176.834 175.800 -0.227 0.000 1.105 197 F CA -0.246 57.630 58.000 -0.205 0.000 1.087 197 F CB 0.980 39.851 39.000 -0.215 0.000 1.143 197 F HN 0.497 nan 8.300 nan 0.000 0.491 198 D N 0.870 121.187 120.400 -0.139 0.000 2.323 198 D HA -0.005 4.635 4.640 -0.001 0.000 0.209 198 D C 0.239 176.409 176.300 -0.218 0.000 0.973 198 D CA 1.165 55.072 54.000 -0.155 0.000 0.874 198 D CB 0.308 41.013 40.800 -0.157 0.000 0.930 198 D HN 0.552 nan 8.370 nan 0.000 0.521 199 Q N -2.002 117.599 119.800 -0.333 0.000 2.462 199 Q HA 0.263 4.602 4.340 -0.001 0.000 0.285 199 Q C -0.492 175.264 176.000 -0.407 0.000 1.035 199 Q CA -0.759 54.738 55.803 -0.509 0.000 0.799 199 Q CB 2.359 30.562 28.738 -0.891 0.000 1.452 199 Q HN -0.087 nan 8.270 nan 0.000 0.404 200 Y N -1.264 118.986 120.300 -0.084 0.000 3.049 200 Y HA -0.387 4.163 4.550 -0.000 0.000 0.478 200 Y C 0.612 176.464 175.900 -0.080 0.000 1.177 200 Y CA 1.917 59.982 58.100 -0.059 0.000 2.663 200 Y CB -0.920 37.470 38.460 -0.116 0.000 0.854 200 Y HN 0.642 nan 8.280 nan 0.000 0.525 201 Q N 0.035 119.815 119.800 -0.033 0.000 2.158 201 Q HA 0.239 4.579 4.340 -0.001 0.000 0.306 201 Q C 1.094 177.137 176.000 0.072 0.000 0.878 201 Q CA 0.559 56.316 55.803 -0.078 0.000 1.136 201 Q CB 0.555 28.904 28.738 -0.649 0.000 1.253 201 Q HN 0.591 nan 8.270 nan 0.000 0.441 202 T N -2.030 112.560 114.554 0.060 0.000 3.155 202 T HA -0.091 4.259 4.350 -0.001 0.000 0.264 202 T C 1.191 175.903 174.700 0.021 0.000 1.160 202 T CA 0.770 62.908 62.100 0.063 0.000 1.075 202 T CB 0.080 68.947 68.868 -0.001 0.000 0.921 202 T HN 0.317 nan 8.240 nan 0.000 0.533 203 E N -0.308 119.853 120.200 -0.066 0.000 2.498 203 E HA 0.125 4.475 4.350 -0.001 0.000 0.203 203 E C -0.752 175.592 176.600 -0.426 0.000 1.013 203 E CA -0.444 55.795 56.400 -0.269 0.000 0.927 203 E CB -0.153 29.318 29.700 -0.382 0.000 1.012 203 E HN 0.603 nan 8.360 nan 0.000 0.482 204 Y N 0.557 120.939 120.300 0.138 0.000 2.562 204 Y HA 0.656 5.206 4.550 -0.001 0.000 0.343 204 Y C 0.043 176.128 175.900 0.309 0.000 1.025 204 Y CA -1.144 57.082 58.100 0.211 0.000 1.082 204 Y CB 1.946 40.526 38.460 0.200 0.000 1.264 204 Y HN 0.052 nan 8.280 nan 0.000 0.478 205 A N 1.253 124.330 122.820 0.428 0.000 2.355 205 A HA 0.543 4.862 4.320 -0.001 0.000 0.317 205 A C -1.588 176.184 177.584 0.313 0.000 1.094 205 A CA -0.634 51.575 52.037 0.286 0.000 0.764 205 A CB 0.926 20.029 19.000 0.172 0.000 1.230 205 A HN 0.642 nan 8.150 nan 0.000 0.448 206 D N 2.113 122.621 120.400 0.179 0.000 2.280 206 D HA 0.531 5.171 4.640 -0.001 0.000 0.236 206 D C -0.604 175.765 176.300 0.114 0.000 1.082 206 D CA 0.083 54.186 54.000 0.171 0.000 0.834 206 D CB 0.748 41.583 40.800 0.057 0.000 1.100 206 D HN 0.428 nan 8.370 nan 0.000 0.486 207 L N 2.623 123.917 121.223 0.119 0.000 2.322 207 L HA 0.814 5.154 4.340 -0.001 0.000 0.279 207 L C 0.974 177.885 176.870 0.069 0.000 1.036 207 L CA -0.795 54.096 54.840 0.085 0.000 0.807 207 L CB 1.907 43.998 42.059 0.054 0.000 1.226 207 L HN 0.403 nan 8.230 nan 0.000 0.433 211 V N 4.372 124.394 119.914 0.180 0.000 2.481 211 V HA 0.609 4.729 4.120 -0.001 0.000 0.286 211 V C 0.850 177.035 176.094 0.151 0.000 1.042 211 V CA -0.577 61.844 62.300 0.202 0.000 0.928 211 V CB 1.714 33.610 31.823 0.122 0.000 0.986 211 V HN 0.833 nan 8.190 nan 0.000 0.462 212 A N 3.772 126.745 122.820 0.256 0.000 2.566 212 A HA 0.060 4.380 4.320 -0.001 0.000 0.245 212 A C 1.292 178.877 177.584 0.001 0.000 1.056 212 A CA -0.011 52.081 52.037 0.092 0.000 0.757 212 A CB 0.093 19.218 19.000 0.208 0.000 0.979 212 A HN 0.865 nan 8.150 nan 0.000 0.508 213 Q N 1.942 121.700 119.800 -0.071 0.000 2.181 213 Q HA -0.149 4.190 4.340 -0.001 0.000 0.205 213 Q C 2.327 178.314 176.000 -0.022 0.000 0.980 213 Q CA 1.987 57.761 55.803 -0.047 0.000 0.862 213 Q CB -0.502 28.195 28.738 -0.067 0.000 0.905 213 Q HN 1.055 nan 8.270 nan 0.000 0.429 214 S N -0.129 115.561 115.700 -0.016 0.000 2.555 214 S HA 0.004 4.474 4.470 -0.001 0.000 0.230 214 S C 0.889 175.488 174.600 -0.002 0.000 0.978 214 S CA 0.406 58.601 58.200 -0.008 0.000 0.934 214 S CB 0.029 63.225 63.200 -0.006 0.000 0.766 214 S HN 0.289 nan 8.310 nan 0.000 0.533 215 N N 1.155 119.860 118.700 0.009 0.000 2.536 215 N HA 0.200 4.940 4.740 -0.001 0.000 0.286 215 N C -0.913 174.613 175.510 0.026 0.000 1.577 215 N CA -0.368 52.689 53.050 0.013 0.000 0.883 215 N CB 0.748 39.241 38.487 0.011 0.000 1.390 215 N HN 0.179 nan 8.380 nan 0.000 0.491 216 R N -0.047 120.465 120.500 0.020 0.000 2.679 216 R HA 0.245 4.584 4.340 -0.001 0.000 0.269 216 R C 1.406 177.720 176.300 0.023 0.000 1.076 216 R CA 0.341 56.455 56.100 0.023 0.000 1.160 216 R CB -0.122 30.186 30.300 0.013 0.000 1.054 216 R HN 0.373 nan 8.270 nan 0.000 0.507 217 G N 0.815 109.632 108.800 0.028 0.000 2.189 217 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.267 217 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.267 217 G C 0.507 175.428 174.900 0.036 0.000 0.975 217 G CA 0.625 45.744 45.100 0.031 0.000 0.644 217 G HN 0.606 nan 8.290 nan 0.000 0.537 218 Q N -0.318 119.504 119.800 0.038 0.000 2.280 218 Q HA 0.413 4.753 4.340 -0.001 0.000 0.202 218 Q C 1.883 177.913 176.000 0.050 0.000 0.903 218 Q CA 0.433 56.260 55.803 0.040 0.000 0.948 218 Q CB 0.295 29.055 28.738 0.036 0.000 1.058 218 Q HN 1.439 nan 8.270 nan 0.000 0.493 219 G N 1.205 110.038 108.800 0.056 0.000 2.168 219 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.257 219 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.257 219 G C 0.709 175.640 174.900 0.051 0.000 0.997 219 G CA 0.509 45.647 45.100 0.063 0.000 0.708 219 G HN 0.462 nan 8.290 nan 0.000 0.520 220 I N 0.252 120.856 120.570 0.057 0.000 2.226 220 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 220 I C 3.086 179.219 176.117 0.027 0.000 1.100 220 I CA 1.700 63.031 61.300 0.051 0.000 1.374 220 I CB -0.470 37.604 38.000 0.122 0.000 1.057 220 I HN 0.352 nan 8.210 nan 0.000 0.413 221 A N 1.731 124.577 122.820 0.044 0.000 1.969 221 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 221 A C 2.347 179.950 177.584 0.031 0.000 1.169 221 A CA 1.848 53.906 52.037 0.036 0.000 0.635 221 A CB -0.514 18.504 19.000 0.030 0.000 0.810 221 A HN 0.565 nan 8.150 nan 0.000 0.445 222 K N -0.480 119.948 120.400 0.046 0.000 2.228 222 K HA -0.033 4.287 4.320 -0.001 0.000 0.202 222 K C 1.479 178.116 176.600 0.061 0.000 1.051 222 K CA 1.136 57.467 56.287 0.073 0.000 0.960 222 K CB -0.139 32.434 32.500 0.121 0.000 0.743 222 K HN 0.265 nan 8.250 nan 0.000 0.458 223 K N 1.138 121.550 120.400 0.019 0.000 2.155 223 K HA -0.012 4.307 4.320 -0.001 0.000 0.203 223 K C 2.158 178.746 176.600 -0.019 0.000 1.052 223 K CA 0.904 57.181 56.287 -0.016 0.000 0.948 223 K CB -0.115 32.329 32.500 -0.093 0.000 0.728 223 K HN 0.014 nan 8.250 nan 0.000 0.448 224 V N 2.139 122.033 119.914 -0.033 0.000 2.307 224 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 224 V C 2.362 178.493 176.094 0.062 0.000 1.045 224 V CA 1.422 63.713 62.300 -0.015 0.000 1.024 224 V CB -0.414 31.402 31.823 -0.012 0.000 0.651 224 V HN 0.208 nan 8.190 nan 0.000 0.449 225 L N -0.387 120.874 121.223 0.065 0.000 2.093 225 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 225 L C 2.633 179.578 176.870 0.125 0.000 1.085 225 L CA 1.790 56.688 54.840 0.097 0.000 0.755 225 L CB -0.930 41.188 42.059 0.099 0.000 0.904 225 L HN 0.368 nan 8.230 nan 0.000 0.435 226 T N -0.106 114.511 114.554 0.106 0.000 2.684 226 T HA -0.256 4.094 4.350 -0.001 0.000 0.267 226 T C 1.604 176.321 174.700 0.028 0.000 1.036 226 T CA 1.708 63.845 62.100 0.061 0.000 1.148 226 T CB -0.438 68.466 68.868 0.060 0.000 0.863 226 T HN 0.250 nan 8.240 nan 0.000 0.436 227 F N 1.686 121.589 119.950 -0.077 0.000 2.095 227 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 227 F C 1.893 177.609 175.800 -0.140 0.000 1.104 227 F CA 1.185 59.117 58.000 -0.114 0.000 1.232 227 F CB -0.445 38.462 39.000 -0.153 0.000 0.987 227 F HN 0.047 nan 8.300 nan 0.000 0.475 228 L N -0.716 120.559 121.223 0.087 0.000 2.093 228 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 228 L C 2.343 179.175 176.870 -0.063 0.000 1.085 228 L CA 1.526 56.355 54.840 -0.018 0.000 0.755 228 L CB -1.184 40.903 42.059 0.046 0.000 0.904 228 L HN 0.109 nan 8.230 nan 0.000 0.435 229 T N -0.190 114.334 114.554 -0.052 0.000 2.708 229 T HA -0.192 4.158 4.350 -0.001 0.000 0.266 229 T C 1.927 176.517 174.700 -0.183 0.000 1.037 229 T CA 1.371 63.401 62.100 -0.117 0.000 1.146 229 T CB -0.070 68.647 68.868 -0.252 0.000 0.865 229 T HN 0.295 nan 8.240 nan 0.000 0.435 230 K N -0.124 120.139 120.400 -0.228 0.000 2.097 230 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 230 K C 2.252 178.691 176.600 -0.267 0.000 1.050 230 K CA 1.338 57.478 56.287 -0.245 0.000 0.938 230 K CB -0.245 32.089 32.500 -0.277 0.000 0.718 230 K HN 0.437 nan 8.250 nan 0.000 0.442 231 H N 0.820 119.616 119.070 -0.457 0.000 2.387 231 H HA -0.042 4.513 4.556 -0.001 0.000 0.299 231 H C 1.801 177.021 175.328 -0.181 0.000 1.090 231 H CA 1.688 57.506 56.048 -0.384 0.000 1.332 231 H CB -0.018 29.417 29.762 -0.545 0.000 1.386 231 H HN 0.218 nan 8.280 nan 0.000 0.516 232 A N 0.995 123.727 122.820 -0.146 0.000 1.858 232 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 232 A C 2.655 180.159 177.584 -0.134 0.000 1.190 232 A CA 1.819 53.793 52.037 -0.104 0.000 0.617 232 A CB -1.505 17.498 19.000 0.004 0.000 0.827 232 A HN 0.623 nan 8.150 nan 0.000 0.443 233 A N -0.282 122.460 122.820 -0.130 0.000 1.948 233 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 233 A C 2.409 179.915 177.584 -0.130 0.000 1.177 233 A CA 2.736 54.706 52.037 -0.112 0.000 0.636 233 A CB -1.515 17.424 19.000 -0.103 0.000 0.815 233 A HN 0.912 nan 8.150 nan 0.000 0.449 234 T N -2.940 111.506 114.554 -0.180 0.000 3.035 234 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 234 T C 1.509 176.111 174.700 -0.163 0.000 1.109 234 T CA 1.457 63.457 62.100 -0.166 0.000 1.119 234 T CB -0.267 68.490 68.868 -0.185 0.000 0.900 234 T HN 0.604 nan 8.240 nan 0.000 0.503 235 Q N 0.339 120.025 119.800 -0.191 0.000 2.360 235 Q HA 0.357 4.697 4.340 -0.001 0.000 0.202 235 Q C 1.449 177.391 176.000 -0.096 0.000 0.915 235 Q CA 0.181 55.898 55.803 -0.143 0.000 0.943 235 Q CB 0.275 28.919 28.738 -0.156 0.000 1.064 235 Q HN 0.751 nan 8.270 nan 0.000 0.511 236 G N 0.918 109.663 108.800 -0.092 0.000 2.136 236 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.242 236 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.242 236 G C -0.117 174.735 174.900 -0.080 0.000 0.989 236 G CA -0.047 45.008 45.100 -0.076 0.000 0.682 236 G HN 0.240 nan 8.290 nan 0.000 0.522 237 L N 0.734 121.915 121.223 -0.070 0.000 2.331 237 L HA 0.626 4.965 4.340 -0.001 0.000 0.275 237 L C 0.571 177.430 176.870 -0.018 0.000 1.022 237 L CA -0.942 53.866 54.840 -0.055 0.000 0.812 237 L CB 1.798 43.856 42.059 -0.000 0.000 1.257 237 L HN 0.060 nan 8.230 nan 0.000 0.435 238 T N 0.573 115.121 114.554 -0.010 0.000 2.856 238 T HA 0.252 4.601 4.350 -0.001 0.000 0.292 238 T C 0.133 175.005 174.700 0.287 0.000 0.980 238 T CA -0.479 61.692 62.100 0.118 0.000 1.091 238 T CB 1.112 70.060 68.868 0.133 0.000 0.936 238 T HN 0.525 nan 8.240 nan 0.000 0.503 239 S N 3.026 118.885 115.700 0.265 0.000 2.537 239 S HA 0.598 5.068 4.470 -0.001 0.000 0.275 239 S C 0.335 175.249 174.600 0.523 0.000 1.272 239 S CA -0.845 57.570 58.200 0.360 0.000 1.050 239 S CB 0.077 63.460 63.200 0.305 0.000 0.961 239 S HN 0.678 nan 8.310 nan 0.000 0.496 240 I N -0.591 120.266 120.570 0.479 0.000 3.002 240 I HA 0.950 5.120 4.170 -0.001 0.000 0.310 240 I C -0.535 175.746 176.117 0.273 0.000 1.087 240 I CA -1.090 60.472 61.300 0.437 0.000 1.017 240 I CB 1.850 40.024 38.000 0.290 0.000 1.226 240 I HN 0.779 nan 8.210 nan 0.000 0.443 241 C N 1.032 120.435 119.300 0.171 0.000 3.320 241 C HA 0.933 5.393 4.460 -0.001 0.000 0.335 241 C C -0.351 174.755 174.990 0.193 0.000 1.430 241 C CA -0.024 59.036 59.018 0.071 0.000 1.271 241 C CB 1.054 28.672 27.740 -0.203 0.000 1.609 241 C HN 1.257 nan 8.230 nan 0.000 0.457 242 S N 0.077 115.887 115.700 0.183 0.000 2.651 242 S HA 0.915 5.384 4.470 -0.001 0.000 0.279 242 S C -0.898 173.829 174.600 0.212 0.000 1.148 242 S CA 0.036 58.393 58.200 0.262 0.000 0.837 242 S CB 1.841 65.189 63.200 0.247 0.000 1.138 242 S HN 2.129 nan 8.310 nan 0.000 0.478 243 T N 0.231 114.930 114.554 0.242 0.000 2.786 243 T HA 0.479 4.829 4.350 -0.001 0.000 0.316 243 T C -1.852 172.951 174.700 0.171 0.000 1.503 243 T CA -0.534 61.675 62.100 0.180 0.000 1.019 243 T CB 1.420 70.375 68.868 0.146 0.000 1.415 243 T HN 0.775 nan 8.240 nan 0.000 0.496 244 E N 0.859 121.140 120.200 0.134 0.000 2.392 244 E HA 0.292 4.642 4.350 -0.001 0.000 0.259 244 E C 1.339 177.997 176.600 0.096 0.000 1.108 244 E CA 0.261 56.732 56.400 0.117 0.000 0.916 244 E CB 0.612 30.368 29.700 0.093 0.000 0.989 244 E HN 0.607 nan 8.360 nan 0.000 0.432 245 S N 1.560 117.306 115.700 0.077 0.000 2.402 245 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 245 S C 1.302 175.930 174.600 0.046 0.000 1.021 245 S CA 1.040 59.274 58.200 0.057 0.000 0.974 245 S CB -0.330 62.893 63.200 0.038 0.000 0.800 245 S HN 0.649 nan 8.310 nan 0.000 0.484 246 N N 1.509 120.233 118.700 0.039 0.000 2.398 246 N HA 0.005 4.745 4.740 -0.001 0.000 0.188 246 N C -0.093 175.434 175.510 0.029 0.000 1.122 246 N CA 0.062 53.128 53.050 0.026 0.000 0.866 246 N CB -0.785 37.711 38.487 0.015 0.000 0.970 246 N HN 0.253 nan 8.380 nan 0.000 0.462 247 N N 1.338 120.062 118.700 0.041 0.000 2.968 247 N HA 0.097 4.837 4.740 -0.001 0.000 0.271 247 N C 0.827 176.356 175.510 0.032 0.000 1.174 247 N CA -0.204 52.867 53.050 0.035 0.000 1.096 247 N CB 0.299 38.812 38.487 0.044 0.000 1.403 247 N HN -0.116 nan 8.380 nan 0.000 0.522 248 V N 1.857 121.785 119.914 0.022 0.000 2.287 248 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 248 V C 2.342 178.436 176.094 -0.001 0.000 1.053 248 V CA 2.255 64.564 62.300 0.016 0.000 1.027 248 V CB -0.893 30.936 31.823 0.011 0.000 0.646 248 V HN 0.633 nan 8.190 nan 0.000 0.447 249 A N -0.138 122.679 122.820 -0.004 0.000 1.933 249 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 249 A C 2.423 179.989 177.584 -0.029 0.000 1.175 249 A CA 2.094 54.123 52.037 -0.014 0.000 0.628 249 A CB -0.747 18.251 19.000 -0.003 0.000 0.814 249 A HN 0.583 nan 8.150 nan 0.000 0.444 250 A N -0.582 122.227 122.820 -0.019 0.000 1.877 250 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 250 A C 2.107 179.641 177.584 -0.084 0.000 1.186 250 A CA 1.664 53.676 52.037 -0.041 0.000 0.620 250 A CB -0.652 18.340 19.000 -0.013 0.000 0.822 250 A HN 0.639 nan 8.150 nan 0.000 0.443 251 Q N -0.659 119.123 119.800 -0.029 0.000 2.135 251 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 251 Q C 2.192 178.139 176.000 -0.088 0.000 0.981 251 Q CA 1.718 57.520 55.803 -0.002 0.000 0.856 251 Q CB -0.183 28.617 28.738 0.103 0.000 0.902 251 Q HN 0.663 nan 8.270 nan 0.000 0.425 252 K N 0.279 120.607 120.400 -0.120 0.000 2.025 252 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 252 K C 2.066 178.452 176.600 -0.356 0.000 1.049 252 K CA 1.056 57.187 56.287 -0.261 0.000 0.933 252 K CB -0.080 32.297 32.500 -0.206 0.000 0.714 252 K HN 0.161 nan 8.250 nan 0.000 0.438 253 A N 1.386 124.097 122.820 -0.182 0.000 1.873 253 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 253 A C 2.090 179.636 177.584 -0.063 0.000 1.186 253 A CA 1.255 53.239 52.037 -0.087 0.000 0.616 253 A CB -0.530 18.445 19.000 -0.042 0.000 0.823 253 A HN 0.291 nan 8.150 nan 0.000 0.442 254 I N -0.204 120.259 120.570 -0.177 0.000 2.163 254 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 254 I C 2.985 179.084 176.117 -0.031 0.000 1.085 254 I CA 1.173 62.309 61.300 -0.274 0.000 1.347 254 I CB -0.312 37.224 38.000 -0.774 0.000 1.044 254 I HN 0.367 nan 8.210 nan 0.000 0.408 255 A N -0.064 122.723 122.820 -0.054 0.000 1.902 255 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 255 A C 2.006 179.723 177.584 0.222 0.000 1.181 255 A CA 1.635 53.741 52.037 0.114 0.000 0.623 255 A CB -0.825 18.224 19.000 0.082 0.000 0.818 255 A HN 0.441 nan 8.150 nan 0.000 0.443 256 H N -0.609 118.515 119.070 0.090 0.000 2.555 256 H HA 0.302 4.858 4.556 -0.001 0.000 0.269 256 H C 1.778 177.174 175.328 0.114 0.000 0.988 256 H CA 0.332 56.431 56.048 0.084 0.000 1.178 256 H CB -0.301 29.496 29.762 0.058 0.000 1.373 256 H HN 0.492 nan 8.280 nan 0.000 0.588 257 A N -0.196 122.801 122.820 0.295 0.000 2.337 257 A HA 0.423 4.743 4.320 -0.001 0.000 0.227 257 A C 1.754 179.538 177.584 0.334 0.000 1.259 257 A CA 0.538 52.766 52.037 0.318 0.000 0.870 257 A CB -0.345 18.882 19.000 0.379 0.000 0.927 257 A HN 0.406 nan 8.150 nan 0.000 0.497 258 G N -1.579 107.366 108.800 0.240 0.000 2.137 258 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.237 258 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.237 258 G C -0.172 174.676 174.900 -0.087 0.000 1.002 258 G CA 0.073 45.200 45.100 0.045 0.000 0.702 258 G HN 0.308 nan 8.290 nan 0.000 0.515 259 F N 1.468 121.501 119.950 0.137 0.000 2.399 259 F HA 0.676 5.202 4.527 -0.001 0.000 0.334 259 F C 1.097 177.038 175.800 0.235 0.000 1.097 259 F CA 0.260 58.367 58.000 0.179 0.000 1.076 259 F CB 1.882 40.968 39.000 0.144 0.000 1.162 259 F HN 0.205 nan 8.300 nan 0.000 0.495 260 T N -1.504 113.297 114.554 0.412 0.000 2.942 260 T HA 0.645 4.994 4.350 -0.001 0.000 0.289 260 T C -0.715 174.164 174.700 0.298 0.000 1.044 260 T CA -0.977 61.322 62.100 0.331 0.000 1.023 260 T CB 1.733 70.689 68.868 0.147 0.000 1.123 260 T HN 0.478 nan 8.240 nan 0.000 0.512 261 S N -0.353 115.387 115.700 0.068 0.000 2.789 261 S HA 0.601 5.070 4.470 -0.001 0.000 0.286 261 S C 0.287 174.804 174.600 -0.139 0.000 1.153 261 S CA -0.339 57.751 58.200 -0.184 0.000 1.084 261 S CB 0.306 63.088 63.200 -0.697 0.000 1.036 261 S HN 1.080 nan 8.310 nan 0.000 0.484 262 A N 4.163 126.906 122.820 -0.129 0.000 2.430 262 A HA 0.402 4.721 4.320 -0.001 0.000 0.243 262 A C 0.230 177.520 177.584 -0.491 0.000 1.254 262 A CA 0.039 51.918 52.037 -0.264 0.000 0.914 262 A CB 0.112 18.947 19.000 -0.274 0.000 0.998 262 A HN 0.816 nan 8.150 nan 0.000 0.515 263 H N -0.174 118.838 119.070 -0.096 0.000 2.821 263 H HA 0.625 5.181 4.556 -0.001 0.000 0.373 263 H C -0.661 174.605 175.328 -0.102 0.000 1.165 263 H CA -0.572 55.426 56.048 -0.082 0.000 1.154 263 H CB 1.518 31.246 29.762 -0.057 0.000 1.765 263 H HN 0.182 nan 8.280 nan 0.000 0.549 264 R N 1.548 122.087 120.500 0.066 0.000 2.698 264 R HA 0.444 4.784 4.340 -0.001 0.000 0.275 264 R C -0.591 175.702 176.300 -0.012 0.000 1.001 264 R CA -0.780 55.318 56.100 -0.003 0.000 0.896 264 R CB 2.389 32.669 30.300 -0.033 0.000 1.218 264 R HN 0.523 nan 8.270 nan 0.000 0.462 265 I N 2.337 122.879 120.570 -0.047 0.000 2.331 265 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 265 I C -0.031 176.035 176.117 -0.085 0.000 0.998 265 I CA -0.860 60.376 61.300 -0.106 0.000 1.267 265 I CB 1.618 39.458 38.000 -0.268 0.000 1.386 265 I HN 0.070 nan 8.210 nan 0.000 0.476 266 V N 5.964 125.818 119.914 -0.101 0.000 2.715 266 V HA 0.347 4.466 4.120 -0.001 0.000 0.310 266 V C -0.272 175.686 176.094 -0.228 0.000 1.054 266 V CA -0.722 61.456 62.300 -0.204 0.000 0.928 266 V CB 1.926 33.484 31.823 -0.442 0.000 1.007 266 V HN 0.714 nan 8.190 nan 0.000 0.437 267 Q N 2.489 122.097 119.800 -0.319 0.000 2.368 267 Q HA 0.532 4.872 4.340 -0.001 0.000 0.263 267 Q C -1.846 173.902 176.000 -0.419 0.000 1.009 267 Q CA -0.376 55.151 55.803 -0.461 0.000 0.818 267 Q CB 0.994 29.460 28.738 -0.454 0.000 1.239 267 Q HN 0.631 nan 8.270 nan 0.000 0.464 268 F N 1.865 121.677 119.950 -0.230 0.000 2.397 268 F HA 0.393 4.920 4.527 -0.001 0.000 0.331 268 F C 0.430 176.079 175.800 -0.252 0.000 1.090 268 F CA -0.576 57.336 58.000 -0.146 0.000 1.065 268 F CB 1.356 40.286 39.000 -0.116 0.000 1.184 268 F HN 0.381 nan 8.300 nan 0.000 0.499 269 E N 2.047 122.264 120.200 0.028 0.000 2.183 269 E HA 0.319 4.668 4.350 -0.001 0.000 0.271 269 E C -1.075 175.502 176.600 -0.038 0.000 0.919 269 E CA -0.719 55.615 56.400 -0.109 0.000 0.781 269 E CB 1.649 31.346 29.700 -0.005 0.000 1.140 269 E HN 0.193 nan 8.360 nan 0.000 0.402 270 F N 1.481 121.456 119.950 0.042 0.000 2.410 270 F HA 0.190 4.717 4.527 -0.000 0.000 0.334 270 F C 1.621 177.429 175.800 0.013 0.000 1.134 270 F CA -0.564 57.449 58.000 0.022 0.000 1.227 270 F CB 0.350 39.338 39.000 -0.021 0.000 1.194 270 F HN 0.063 nan 8.300 nan 0.000 0.571 271 K N 0.000 120.540 120.400 0.234 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 271 K CA 0.000 56.357 56.287 0.117 0.000 0.838 271 K CB 0.000 32.544 32.500 0.073 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543