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 3cvh_1_R DATA FIRST_RESID 1 DATA SEQUENCE IQVTQSSSSF SVSLGDRVTI TcKASEDIYN RLAWYQQKPG NAPRLLISGA DATA SEQUENCE TSLETGVPDR FSGSGSRKDY TLIITSLQTE DVATYYcQQY WSTPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.138 176.117 0.035 0.000 1.063 1 I CA 0.000 61.329 61.300 0.048 0.000 1.566 1 I CB 0.000 38.042 38.000 0.069 0.000 1.214 2 Q N 5.853 125.675 119.800 0.037 0.000 2.257 2 Q HA 0.630 4.970 4.340 -0.000 0.000 0.255 2 Q C -1.036 174.987 176.000 0.038 0.000 0.920 2 Q CA -0.723 55.103 55.803 0.039 0.000 0.927 2 Q CB 3.075 31.839 28.738 0.043 0.000 1.229 2 Q HN 0.420 nan 8.270 nan 0.000 0.433 3 V N 2.813 122.750 119.914 0.038 0.000 2.417 3 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 3 V C -0.715 175.416 176.094 0.061 0.000 1.024 3 V CA -0.221 62.101 62.300 0.036 0.000 0.861 3 V CB 1.892 33.713 31.823 -0.004 0.000 0.985 3 V HN 0.932 nan 8.190 nan 0.000 0.436 4 T N 5.451 120.045 114.554 0.066 0.000 2.767 4 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 4 T C 0.562 175.323 174.700 0.102 0.000 0.973 4 T CA -0.040 62.109 62.100 0.081 0.000 0.996 4 T CB 1.619 70.530 68.868 0.070 0.000 0.927 4 T HN 0.778 nan 8.240 nan 0.000 0.456 5 Q N 2.017 121.889 119.800 0.120 0.000 2.389 5 Q HA 0.142 4.482 4.340 -0.000 0.000 0.204 5 Q C 0.435 176.533 176.000 0.163 0.000 0.944 5 Q CA 0.385 56.280 55.803 0.154 0.000 0.908 5 Q CB 0.140 28.973 28.738 0.159 0.000 1.002 5 Q HN 0.829 nan 8.270 nan 0.000 0.493 6 S N 0.085 115.863 115.700 0.131 0.000 3.416 6 S HA -0.197 4.273 4.470 -0.000 0.000 0.534 6 S C -0.663 174.031 174.600 0.156 0.000 0.664 6 S CA 0.481 58.757 58.200 0.126 0.000 1.377 6 S CB -1.641 61.635 63.200 0.127 0.000 1.037 6 S HN 0.865 nan 8.310 nan 0.000 0.845 7 S N 2.401 118.166 115.700 0.109 0.000 3.025 7 S HA -0.127 4.342 4.470 -0.000 0.000 0.857 7 S C 0.710 175.384 174.600 0.123 0.000 0.978 7 S CA 1.061 59.313 58.200 0.087 0.000 1.339 7 S CB -1.099 62.143 63.200 0.070 0.000 0.955 7 S HN 2.069 nan 8.310 nan 0.000 0.248 8 S N 2.265 118.005 115.700 0.068 0.000 2.503 8 S HA 0.367 4.837 4.470 -0.000 0.000 0.217 8 S C 0.543 175.197 174.600 0.090 0.000 0.999 8 S CA 0.980 59.224 58.200 0.074 0.000 0.914 8 S CB -0.222 63.000 63.200 0.036 0.000 0.782 8 S HN 1.726 nan 8.310 nan 0.000 0.520 9 S N -0.215 115.523 115.700 0.062 0.000 2.548 9 S HA 0.763 5.233 4.470 -0.000 0.000 0.286 9 S C -1.241 173.386 174.600 0.046 0.000 1.098 9 S CA -0.679 57.563 58.200 0.071 0.000 0.930 9 S CB 1.356 64.553 63.200 -0.005 0.000 1.070 9 S HN 0.156 nan 8.310 nan 0.000 0.480 10 F N 1.882 121.859 119.950 0.044 0.000 2.617 10 F HA 0.481 5.007 4.527 -0.001 0.000 0.325 10 F C 0.093 175.929 175.800 0.061 0.000 1.179 10 F CA -0.273 57.751 58.000 0.039 0.000 0.965 10 F CB 2.358 41.374 39.000 0.026 0.000 1.232 10 F HN 0.819 nan 8.300 nan 0.000 0.461 11 S N 4.032 119.831 115.700 0.166 0.000 2.429 11 S HA 0.892 5.362 4.470 -0.000 0.000 0.302 11 S C -0.866 173.848 174.600 0.190 0.000 1.115 11 S CA -0.518 57.799 58.200 0.194 0.000 1.095 11 S CB 1.089 64.423 63.200 0.223 0.000 0.987 11 S HN 0.563 nan 8.310 nan 0.000 0.474 12 V N 0.220 120.231 119.914 0.161 0.000 3.049 12 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 12 V C 0.214 176.346 176.094 0.063 0.000 1.148 12 V CA -1.026 61.343 62.300 0.115 0.000 0.990 12 V CB 1.089 32.977 31.823 0.108 0.000 1.039 12 V HN 0.802 nan 8.190 nan 0.000 0.430 13 S N 1.740 117.465 115.700 0.041 0.000 2.606 13 S HA 0.590 5.060 4.470 -0.000 0.000 0.257 13 S C -0.000 174.602 174.600 0.003 0.000 1.327 13 S CA -0.375 57.834 58.200 0.015 0.000 0.984 13 S CB 0.344 63.551 63.200 0.011 0.000 0.941 13 S HN 0.598 nan 8.310 nan 0.000 0.576 14 L N 0.822 122.042 121.223 -0.005 0.000 2.399 14 L HA 0.497 4.837 4.340 -0.000 0.000 0.266 14 L C 1.305 178.165 176.870 -0.016 0.000 1.114 14 L CA -0.015 54.819 54.840 -0.009 0.000 0.804 14 L CB 0.208 42.262 42.059 -0.008 0.000 1.146 14 L HN 0.928 nan 8.230 nan 0.000 0.451 15 G N 0.926 109.711 108.800 -0.024 0.000 2.338 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.296 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.296 15 G C -0.397 174.479 174.900 -0.040 0.000 1.040 15 G CA -0.005 45.075 45.100 -0.032 0.000 1.004 15 G HN 0.638 nan 8.290 nan 0.000 0.509 16 D N -1.014 119.355 120.400 -0.052 0.000 2.433 16 D HA 0.438 5.078 4.640 -0.000 0.000 0.236 16 D C 0.348 176.594 176.300 -0.090 0.000 1.026 16 D CA -0.886 53.081 54.000 -0.054 0.000 0.884 16 D CB 1.063 41.843 40.800 -0.033 0.000 1.384 16 D HN 0.161 nan 8.370 nan 0.000 0.477 17 R N 2.242 122.689 120.500 -0.088 0.000 2.325 17 R HA 0.297 4.636 4.340 -0.000 0.000 0.323 17 R C -0.862 175.349 176.300 -0.149 0.000 1.177 17 R CA -0.375 55.651 56.100 -0.124 0.000 1.018 17 R CB -0.052 30.187 30.300 -0.101 0.000 1.070 17 R HN 0.142 nan 8.270 nan 0.000 0.495 18 V N 3.288 123.073 119.914 -0.214 0.000 2.465 18 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 18 V C 0.446 176.319 176.094 -0.367 0.000 1.045 18 V CA -0.351 61.781 62.300 -0.280 0.000 0.938 18 V CB 1.600 33.246 31.823 -0.296 0.000 0.986 18 V HN 0.618 nan 8.190 nan 0.000 0.467 19 T N 6.401 120.700 114.554 -0.424 0.000 2.864 19 T HA 0.652 5.002 4.350 -0.000 0.000 0.299 19 T C -0.788 173.603 174.700 -0.516 0.000 1.011 19 T CA -0.276 61.585 62.100 -0.399 0.000 0.975 19 T CB 0.147 68.869 68.868 -0.243 0.000 0.962 19 T HN 0.431 nan 8.240 nan 0.000 0.448 20 I N 5.248 125.551 120.570 -0.446 0.000 2.362 20 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 20 I C 0.913 176.998 176.117 -0.052 0.000 0.994 20 I CA -0.789 60.327 61.300 -0.307 0.000 1.158 20 I CB 2.027 39.861 38.000 -0.277 0.000 1.315 20 I HN 0.600 nan 8.210 nan 0.000 0.451 21 T N 1.698 116.304 114.554 0.087 0.000 2.934 21 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 21 T C -0.490 174.406 174.700 0.326 0.000 1.005 21 T CA -0.793 61.429 62.100 0.202 0.000 1.041 21 T CB 1.857 70.800 68.868 0.125 0.000 1.042 21 T HN 0.734 nan 8.240 nan 0.000 0.505 22 c N 2.820 121.617 118.600 0.327 0.000 2.727 22 c HA 0.659 5.229 4.570 -0.000 0.000 0.369 22 c C -0.752 173.454 174.090 0.192 0.000 1.067 22 c CA -0.799 55.669 56.329 0.232 0.000 1.273 22 c CB -0.077 42.500 42.510 0.113 0.000 1.778 22 c HN 1.178 nan 8.230 nan 0.000 0.467 23 K N 4.929 125.406 120.400 0.128 0.000 2.265 23 K HA 0.750 5.069 4.320 -0.000 0.000 0.267 23 K C -0.126 176.520 176.600 0.077 0.000 0.994 23 K CA -0.106 56.238 56.287 0.095 0.000 0.860 23 K CB 1.534 34.072 32.500 0.062 0.000 1.099 23 K HN 0.902 nan 8.250 nan 0.000 0.448 24 A N 2.534 125.403 122.820 0.082 0.000 2.310 24 A HA 0.211 4.531 4.320 -0.000 0.000 0.299 24 A C 1.079 178.683 177.584 0.033 0.000 1.147 24 A CA -0.217 51.854 52.037 0.057 0.000 0.818 24 A CB 0.840 19.882 19.000 0.071 0.000 1.096 24 A HN 0.960 nan 8.150 nan 0.000 0.495 25 S N 1.530 117.250 115.700 0.033 0.000 2.419 25 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 25 S C 0.457 175.070 174.600 0.022 0.000 1.016 25 S CA 1.437 59.653 58.200 0.028 0.000 0.974 25 S CB -0.314 62.907 63.200 0.034 0.000 0.786 25 S HN 0.778 nan 8.310 nan 0.000 0.492 26 E N 0.159 120.375 120.200 0.027 0.000 2.410 26 E HA 0.394 4.743 4.350 -0.000 0.000 0.269 26 E C -1.672 174.912 176.600 -0.027 0.000 0.937 26 E CA -1.026 55.387 56.400 0.020 0.000 0.793 26 E CB 0.737 30.482 29.700 0.075 0.000 1.314 26 E HN -0.004 nan 8.360 nan 0.000 0.447 27 D N 1.780 122.118 120.400 -0.102 0.000 2.401 27 D HA 0.070 4.710 4.640 -0.000 0.000 0.254 27 D C 0.324 176.383 176.300 -0.401 0.000 1.192 27 D CA 0.190 54.001 54.000 -0.315 0.000 0.885 27 D CB 0.577 41.089 40.800 -0.480 0.000 1.147 27 D HN 0.502 nan 8.370 nan 0.000 0.478 28 I N 1.073 121.433 120.570 -0.350 0.000 4.025 28 I HA 0.191 4.361 4.170 -0.000 0.000 0.336 28 I C -0.354 175.586 176.117 -0.295 0.000 1.390 28 I CA -0.658 60.482 61.300 -0.266 0.000 1.099 28 I CB -0.269 37.705 38.000 -0.044 0.000 1.049 28 I HN 0.170 nan 8.210 nan 0.000 0.394 29 Y N 2.092 122.132 120.300 -0.434 0.000 3.001 29 Y HA -0.309 4.241 4.550 -0.001 0.000 0.199 29 Y C 0.882 176.672 175.900 -0.184 0.000 1.320 29 Y CA 0.769 58.639 58.100 -0.382 0.000 0.974 29 Y CB -2.698 35.317 38.460 -0.741 0.000 1.291 29 Y HN 0.612 nan 8.280 nan 0.000 0.465 30 N N -1.978 116.758 118.700 0.060 0.000 2.809 30 N HA -0.247 4.493 4.740 -0.000 0.000 0.244 30 N C -0.242 175.148 175.510 -0.199 0.000 1.018 30 N CA 1.544 54.604 53.050 0.016 0.000 0.917 30 N CB -0.374 38.168 38.487 0.092 0.000 1.130 30 N HN 0.423 nan 8.380 nan 0.000 0.591 31 R N 0.838 121.151 120.500 -0.312 0.000 3.701 31 R HA 0.294 4.634 4.340 -0.000 0.000 0.210 31 R C 0.259 175.880 176.300 -1.132 0.000 1.598 31 R CA -0.059 55.587 56.100 -0.757 0.000 1.427 31 R CB -0.904 29.058 30.300 -0.562 0.000 1.339 31 R HN 0.540 nan 8.270 nan 0.000 0.720 32 L N -2.222 118.570 121.223 -0.717 0.000 2.424 32 L HA 0.941 5.280 4.340 -0.000 0.000 0.258 32 L C -1.309 175.511 176.870 -0.083 0.000 0.995 32 L CA -0.953 53.612 54.840 -0.458 0.000 0.821 32 L CB 2.455 44.118 42.059 -0.660 0.000 1.383 32 L HN 0.164 nan 8.230 nan 0.000 0.410 33 A N 1.704 124.522 122.820 -0.005 0.000 2.380 33 A HA 0.823 5.143 4.320 -0.000 0.000 0.315 33 A C -2.052 175.441 177.584 -0.151 0.000 1.101 33 A CA -0.491 51.551 52.037 0.009 0.000 0.771 33 A CB 1.005 20.032 19.000 0.044 0.000 1.287 33 A HN 0.774 nan 8.150 nan 0.000 0.436 34 W N 0.037 121.325 121.300 -0.020 0.000 2.606 34 W HA 0.665 5.325 4.660 -0.001 0.000 0.332 34 W C -1.037 175.449 176.519 -0.056 0.000 1.052 34 W CA 0.139 57.542 57.345 0.097 0.000 1.223 34 W CB 1.368 30.911 29.460 0.139 0.000 1.383 34 W HN 0.600 nan 8.180 nan 0.000 0.524 35 Y N 1.166 121.767 120.300 0.502 0.000 2.499 35 Y HA 0.353 4.902 4.550 -0.000 0.000 0.347 35 Y C -0.030 176.086 175.900 0.359 0.000 0.987 35 Y CA -1.266 57.049 58.100 0.358 0.000 1.044 35 Y CB 2.190 40.837 38.460 0.310 0.000 1.245 35 Y HN 0.280 nan 8.280 nan 0.000 0.461 36 Q N 2.785 122.764 119.800 0.300 0.000 2.312 36 Q HA 0.404 4.744 4.340 -0.000 0.000 0.263 36 Q C -1.582 174.436 176.000 0.030 0.000 0.995 36 Q CA -0.820 54.973 55.803 -0.017 0.000 0.853 36 Q CB 1.938 30.587 28.738 -0.147 0.000 1.300 36 Q HN 0.785 nan 8.270 nan 0.000 0.448 37 Q N 3.107 122.892 119.800 -0.025 0.000 2.304 37 Q HA 0.382 4.722 4.340 -0.000 0.000 0.270 37 Q C -1.567 174.421 176.000 -0.020 0.000 1.035 37 Q CA -0.562 55.266 55.803 0.041 0.000 0.781 37 Q CB 1.752 30.598 28.738 0.180 0.000 1.261 37 Q HN 0.496 nan 8.270 nan 0.000 0.444 38 K N 3.825 124.219 120.400 -0.011 0.000 2.138 38 K HA 0.435 4.755 4.320 -0.000 0.000 0.263 38 K C -2.399 174.207 176.600 0.010 0.000 0.965 38 K CA -1.969 54.313 56.287 -0.007 0.000 0.868 38 K CB 1.187 33.683 32.500 -0.007 0.000 1.083 38 K HN 0.406 nan 8.250 nan 0.000 0.443 39 P HA -0.080 nan 4.420 nan 0.000 0.258 39 P C 0.420 177.727 177.300 0.012 0.000 1.187 39 P CA 0.870 63.983 63.100 0.021 0.000 0.767 39 P CB 0.225 31.939 31.700 0.023 0.000 0.770 40 G N 2.188 110.993 108.800 0.009 0.000 2.159 40 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.227 40 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.227 40 G C 0.018 174.915 174.900 -0.004 0.000 0.986 40 G CA -0.518 44.583 45.100 0.002 0.000 0.651 40 G HN 0.587 nan 8.290 nan 0.000 0.523 41 N N -0.127 118.570 118.700 -0.005 0.000 2.380 41 N HA 0.690 5.430 4.740 -0.000 0.000 0.290 41 N C 0.208 175.707 175.510 -0.018 0.000 1.236 41 N CA 0.093 53.138 53.050 -0.008 0.000 0.780 41 N CB 1.900 40.386 38.487 -0.002 0.000 1.438 41 N HN 0.526 nan 8.380 nan 0.000 0.491 42 A N 1.232 124.040 122.820 -0.020 0.000 2.407 42 A HA 0.423 4.743 4.320 -0.000 0.000 0.248 42 A C -2.215 175.364 177.584 -0.009 0.000 1.082 42 A CA -0.788 51.229 52.037 -0.033 0.000 0.785 42 A CB -0.492 18.492 19.000 -0.026 0.000 1.020 42 A HN 0.360 nan 8.150 nan 0.000 0.489 43 P HA 0.203 nan 4.420 nan 0.000 0.271 43 P C -0.607 176.798 177.300 0.175 0.000 1.220 43 P CA 0.180 63.317 63.100 0.063 0.000 0.768 43 P CB 0.446 32.110 31.700 -0.060 0.000 0.848 44 R N 2.371 122.976 120.500 0.175 0.000 2.346 44 R HA 0.389 4.728 4.340 -0.000 0.000 0.311 44 R C -0.167 176.212 176.300 0.133 0.000 0.983 44 R CA -1.204 54.972 56.100 0.128 0.000 0.880 44 R CB 0.956 31.279 30.300 0.038 0.000 1.100 44 R HN 0.402 nan 8.270 nan 0.000 0.453 45 L N 3.727 124.975 121.223 0.043 0.000 2.416 45 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 45 L C 0.247 177.044 176.870 -0.122 0.000 1.161 45 L CA 0.695 55.436 54.840 -0.166 0.000 0.845 45 L CB 0.493 42.450 42.059 -0.171 0.000 1.119 45 L HN 0.705 nan 8.230 nan 0.000 0.464 46 L N 4.262 125.410 121.223 -0.125 0.000 2.588 46 L HA 0.375 4.715 4.340 -0.000 0.000 0.194 46 L C -0.077 176.783 176.870 -0.017 0.000 1.070 46 L CA -0.084 54.705 54.840 -0.085 0.000 0.852 46 L CB 0.131 42.150 42.059 -0.068 0.000 1.199 46 L HN 0.436 nan 8.230 nan 0.000 0.486 47 I N -0.486 120.115 120.570 0.052 0.000 2.545 47 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 47 I C -0.288 175.881 176.117 0.087 0.000 1.040 47 I CA -0.028 61.345 61.300 0.122 0.000 1.068 47 I CB 2.230 40.399 38.000 0.281 0.000 1.251 47 I HN -0.095 nan 8.210 nan 0.000 0.424 48 S N 4.040 119.792 115.700 0.086 0.000 2.537 48 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 48 S C 0.533 175.223 174.600 0.149 0.000 1.092 48 S CA 0.037 58.297 58.200 0.100 0.000 1.048 48 S CB 1.330 64.560 63.200 0.051 0.000 1.053 48 S HN 1.301 nan 8.310 nan 0.000 0.501 49 G N 2.346 111.282 108.800 0.227 0.000 2.395 49 G HA2 0.081 4.041 3.960 -0.000 0.000 0.292 49 G HA3 0.081 4.041 3.960 -0.000 0.000 0.292 49 G C 1.049 176.012 174.900 0.104 0.000 0.953 49 G CA 0.883 46.084 45.100 0.168 0.000 1.207 49 G HN 2.239 nan 8.290 nan 0.000 0.503 50 A N -1.510 121.359 122.820 0.081 0.000 1.467 50 A HA -0.312 4.008 4.320 -0.000 0.000 0.224 50 A C 2.506 180.202 177.584 0.187 0.000 0.387 50 A CA 3.336 55.453 52.037 0.134 0.000 1.098 50 A CB -1.919 17.175 19.000 0.158 0.000 1.464 50 A HN 2.393 nan 8.150 nan 0.000 0.719 51 T N -2.696 111.940 114.554 0.137 0.000 2.971 51 T HA 0.493 4.843 4.350 -0.000 0.000 0.252 51 T C 0.680 175.433 174.700 0.090 0.000 1.022 51 T CA 1.083 63.248 62.100 0.109 0.000 0.980 51 T CB -0.011 68.909 68.868 0.086 0.000 1.044 51 T HN 0.951 nan 8.240 nan 0.000 0.501 52 S N 3.249 119.004 115.700 0.091 0.000 2.510 52 S HA 0.382 4.851 4.470 -0.000 0.000 0.279 52 S C -0.172 174.467 174.600 0.066 0.000 1.284 52 S CA -0.723 57.519 58.200 0.071 0.000 1.059 52 S CB 0.586 63.826 63.200 0.067 0.000 0.901 52 S HN 0.385 nan 8.310 nan 0.000 0.491 53 L N 4.287 125.540 121.223 0.051 0.000 2.283 53 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 53 L C 0.537 177.420 176.870 0.023 0.000 1.073 53 L CA 0.058 54.923 54.840 0.042 0.000 0.822 53 L CB 0.471 42.555 42.059 0.043 0.000 1.186 53 L HN 0.693 nan 8.230 nan 0.000 0.436 54 E N 3.159 123.364 120.200 0.008 0.000 2.373 54 E HA 0.064 4.414 4.350 -0.000 0.000 0.267 54 E C -0.469 176.124 176.600 -0.012 0.000 1.032 54 E CA -0.204 56.192 56.400 -0.008 0.000 0.889 54 E CB 0.911 30.594 29.700 -0.028 0.000 0.984 54 E HN 0.642 nan 8.360 nan 0.000 0.425 55 T N 2.306 116.855 114.554 -0.008 0.000 2.933 55 T HA 0.226 4.576 4.350 -0.000 0.000 0.306 55 T C 1.104 175.797 174.700 -0.012 0.000 1.045 55 T CA 0.591 62.688 62.100 -0.006 0.000 1.143 55 T CB 0.380 69.246 68.868 -0.003 0.000 1.003 55 T HN 0.726 nan 8.240 nan 0.000 0.540 56 G N 1.399 110.194 108.800 -0.008 0.000 2.195 56 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.246 56 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.246 56 G C 0.111 174.999 174.900 -0.019 0.000 0.984 56 G CA -0.124 44.970 45.100 -0.011 0.000 0.633 56 G HN 0.851 nan 8.290 nan 0.000 0.525 57 V N 3.463 123.360 119.914 -0.027 0.000 2.481 57 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 57 V C -1.069 175.031 176.094 0.009 0.000 1.042 57 V CA -1.358 60.914 62.300 -0.047 0.000 0.928 57 V CB 1.468 33.230 31.823 -0.103 0.000 0.986 57 V HN 0.269 nan 8.190 nan 0.000 0.462 58 P HA 0.127 nan 4.420 nan 0.000 0.272 58 P C 0.083 177.459 177.300 0.126 0.000 1.223 58 P CA -0.248 62.905 63.100 0.087 0.000 0.784 58 P CB 0.646 32.415 31.700 0.114 0.000 0.923 59 D N 1.419 121.870 120.400 0.084 0.000 2.371 59 D HA -0.120 4.520 4.640 -0.000 0.000 0.234 59 D C 1.377 177.714 176.300 0.062 0.000 1.049 59 D CA 0.223 54.264 54.000 0.069 0.000 0.907 59 D CB -0.230 40.591 40.800 0.036 0.000 0.891 59 D HN 0.364 nan 8.370 nan 0.000 0.531 60 R N -0.601 119.954 120.500 0.093 0.000 2.148 60 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 60 R C -0.035 176.202 176.300 -0.106 0.000 1.103 60 R CA 0.421 56.522 56.100 0.001 0.000 0.983 60 R CB 0.016 30.333 30.300 0.029 0.000 0.874 60 R HN 0.055 nan 8.270 nan 0.000 0.451 61 F N 0.509 120.417 119.950 -0.069 0.000 2.405 61 F HA 0.187 4.714 4.527 -0.000 0.000 0.355 61 F C 0.112 175.853 175.800 -0.099 0.000 1.121 61 F CA -0.337 57.600 58.000 -0.106 0.000 1.112 61 F CB 1.683 40.635 39.000 -0.080 0.000 1.126 61 F HN -0.121 nan 8.300 nan 0.000 0.481 62 S N 1.920 117.600 115.700 -0.034 0.000 2.541 62 S HA 0.907 5.377 4.470 -0.000 0.000 0.280 62 S C -0.573 173.974 174.600 -0.089 0.000 1.112 62 S CA -0.860 57.321 58.200 -0.032 0.000 0.925 62 S CB 1.784 64.957 63.200 -0.045 0.000 1.067 62 S HN 0.846 nan 8.310 nan 0.000 0.479 63 G N 0.816 109.603 108.800 -0.022 0.000 2.513 63 G HA2 0.687 4.646 3.960 -0.000 0.000 0.317 63 G HA3 0.687 4.646 3.960 -0.000 0.000 0.317 63 G C -0.685 174.272 174.900 0.095 0.000 1.277 63 G CA -0.661 44.443 45.100 0.007 0.000 0.955 63 G HN 1.439 nan 8.290 nan 0.000 0.484 64 S N 0.122 115.900 115.700 0.129 0.000 2.579 64 S HA 0.974 5.444 4.470 -0.000 0.000 0.272 64 S C -0.065 174.645 174.600 0.184 0.000 1.141 64 S CA -0.046 58.230 58.200 0.127 0.000 0.843 64 S CB 2.061 65.285 63.200 0.039 0.000 1.122 64 S HN 2.399 nan 8.310 nan 0.000 0.468 65 G N 0.358 109.224 108.800 0.110 0.000 2.362 65 G HA2 0.534 4.494 3.960 -0.000 0.000 0.288 65 G HA3 0.534 4.494 3.960 -0.000 0.000 0.288 65 G C -0.759 174.043 174.900 -0.163 0.000 1.305 65 G CA 0.137 45.181 45.100 -0.093 0.000 0.910 65 G HN 2.291 nan 8.290 nan 0.000 0.518 66 S N -1.825 113.558 115.700 -0.528 0.000 2.636 66 S HA 0.790 5.259 4.470 -0.000 0.000 0.266 66 S C 0.761 175.046 174.600 -0.525 0.000 1.147 66 S CA 0.478 58.465 58.200 -0.356 0.000 0.815 66 S CB 1.756 64.853 63.200 -0.173 0.000 1.119 66 S HN 1.938 nan 8.310 nan 0.000 0.470 67 R N 0.904 121.201 120.500 -0.337 0.000 3.692 67 R HA -0.214 4.126 4.340 -0.000 0.000 0.302 67 R C 0.957 177.082 176.300 -0.292 0.000 0.595 67 R CA 2.234 58.122 56.100 -0.354 0.000 1.154 67 R CB -2.053 28.073 30.300 -0.289 0.000 0.832 67 R HN 0.839 nan 8.270 nan 0.000 0.575 68 K N 0.403 120.622 120.400 -0.301 0.000 2.362 68 K HA 0.173 4.493 4.320 -0.000 0.000 0.203 68 K C -0.008 176.474 176.600 -0.197 0.000 1.198 68 K CA 0.293 56.486 56.287 -0.157 0.000 0.908 68 K CB 0.343 32.776 32.500 -0.112 0.000 1.236 68 K HN 0.327 nan 8.250 nan 0.000 0.487 69 D N 1.064 121.249 120.400 -0.358 0.000 2.249 69 D HA 0.289 4.929 4.640 -0.000 0.000 0.246 69 D C -0.479 175.526 176.300 -0.491 0.000 1.114 69 D CA -0.015 53.833 54.000 -0.254 0.000 0.854 69 D CB 0.718 41.427 40.800 -0.153 0.000 1.132 69 D HN -0.067 nan 8.370 nan 0.000 0.461 70 Y N -0.278 120.067 120.300 0.076 0.000 2.576 70 Y HA 0.535 5.085 4.550 -0.000 0.000 0.346 70 Y C 0.488 176.533 175.900 0.242 0.000 1.018 70 Y CA -0.922 57.271 58.100 0.155 0.000 1.050 70 Y CB 2.535 41.108 38.460 0.188 0.000 1.280 70 Y HN 0.168 nan 8.280 nan 0.000 0.474 71 T N 1.980 116.767 114.554 0.387 0.000 3.032 71 T HA 0.494 4.844 4.350 -0.000 0.000 0.312 71 T C -2.176 172.468 174.700 -0.094 0.000 1.078 71 T CA -0.577 61.623 62.100 0.167 0.000 1.028 71 T CB 0.813 69.689 68.868 0.014 0.000 1.091 71 T HN 0.537 nan 8.240 nan 0.000 0.457 72 L N 6.294 127.158 121.223 -0.599 0.000 2.264 72 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 72 L C -0.900 175.612 176.870 -0.596 0.000 1.044 72 L CA -0.325 53.948 54.840 -0.945 0.000 0.807 72 L CB 0.430 41.398 42.059 -1.819 0.000 1.192 72 L HN 0.667 nan 8.230 nan 0.000 0.425 73 I N 6.624 126.927 120.570 -0.443 0.000 2.339 73 I HA 0.335 4.504 4.170 -0.000 0.000 0.290 73 I C -0.446 175.381 176.117 -0.484 0.000 0.994 73 I CA -0.327 60.743 61.300 -0.383 0.000 1.191 73 I CB 1.213 39.065 38.000 -0.246 0.000 1.343 73 I HN 0.490 nan 8.210 nan 0.000 0.458 74 I N 5.987 126.227 120.570 -0.550 0.000 2.307 74 I HA 0.137 4.306 4.170 -0.000 0.000 0.289 74 I C 1.446 177.330 176.117 -0.389 0.000 1.021 74 I CA -0.197 60.717 61.300 -0.643 0.000 1.224 74 I CB 1.579 39.128 38.000 -0.751 0.000 1.376 74 I HN 0.698 nan 8.210 nan 0.000 0.470 75 T N 0.983 115.348 114.554 -0.315 0.000 2.701 75 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 75 T C 0.876 175.484 174.700 -0.154 0.000 1.040 75 T CA 0.624 62.607 62.100 -0.195 0.000 1.147 75 T CB 0.000 68.782 68.868 -0.144 0.000 0.865 75 T HN 0.428 nan 8.240 nan 0.000 0.426 76 S N 0.661 116.274 115.700 -0.146 0.000 2.707 76 S HA 0.514 4.984 4.470 -0.000 0.000 0.303 76 S C -0.713 173.828 174.600 -0.099 0.000 1.132 76 S CA -0.751 57.389 58.200 -0.101 0.000 1.046 76 S CB 1.246 64.407 63.200 -0.065 0.000 1.004 76 S HN 0.463 nan 8.310 nan 0.000 0.483 77 L N 4.380 125.549 121.223 -0.089 0.000 2.615 77 L HA 0.103 4.443 4.340 -0.000 0.000 0.271 77 L C 0.136 176.993 176.870 -0.022 0.000 1.183 77 L CA 0.441 55.241 54.840 -0.066 0.000 0.933 77 L CB 0.264 42.296 42.059 -0.045 0.000 1.199 77 L HN 0.543 nan 8.230 nan 0.000 0.487 78 Q N 2.121 121.923 119.800 0.004 0.000 2.245 78 Q HA 0.077 4.417 4.340 -0.000 0.000 0.256 78 Q C 0.948 176.982 176.000 0.056 0.000 0.942 78 Q CA -0.114 55.709 55.803 0.034 0.000 0.896 78 Q CB 2.071 30.843 28.738 0.056 0.000 1.272 78 Q HN 0.723 nan 8.270 nan 0.000 0.442 79 T N 1.812 116.392 114.554 0.043 0.000 2.685 79 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 79 T C 1.025 175.763 174.700 0.063 0.000 1.034 79 T CA 2.234 64.361 62.100 0.044 0.000 1.149 79 T CB 0.187 69.072 68.868 0.029 0.000 0.860 79 T HN 0.606 nan 8.240 nan 0.000 0.449 80 E N 0.702 120.945 120.200 0.072 0.000 2.267 80 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 80 E C 1.415 178.083 176.600 0.114 0.000 0.998 80 E CA 1.109 57.556 56.400 0.079 0.000 0.830 80 E CB 0.001 29.747 29.700 0.078 0.000 0.751 80 E HN 0.693 nan 8.360 nan 0.000 0.491 81 D N -0.059 120.440 120.400 0.165 0.000 2.006 81 D HA -0.027 4.613 4.640 -0.000 0.000 0.304 81 D C 0.544 176.958 176.300 0.190 0.000 1.101 81 D CA 0.229 54.382 54.000 0.255 0.000 0.903 81 D CB -0.264 40.741 40.800 0.342 0.000 1.058 81 D HN -0.174 nan 8.370 nan 0.000 0.361 82 V N 0.053 120.099 119.914 0.221 0.000 6.029 82 V HA -0.016 4.104 4.120 -0.000 0.000 0.242 82 V C 0.067 176.239 176.094 0.129 0.000 0.637 82 V CA 0.657 63.057 62.300 0.166 0.000 0.603 82 V CB -2.320 29.566 31.823 0.104 0.000 0.423 82 V HN 0.766 nan 8.190 nan 0.000 0.520 83 A N 1.492 124.398 122.820 0.143 0.000 2.566 83 A HA 0.976 5.296 4.320 -0.000 0.000 0.291 83 A C -0.099 177.453 177.584 -0.054 0.000 1.278 83 A CA 0.086 52.102 52.037 -0.035 0.000 0.711 83 A CB 1.765 20.630 19.000 -0.224 0.000 1.332 83 A HN 1.146 nan 8.150 nan 0.000 0.478 84 T N -0.628 113.822 114.554 -0.174 0.000 2.867 84 T HA 0.660 5.009 4.350 -0.000 0.000 0.282 84 T C -1.652 172.820 174.700 -0.379 0.000 1.000 84 T CA -0.062 61.939 62.100 -0.164 0.000 1.042 84 T CB 0.145 68.938 68.868 -0.125 0.000 0.973 84 T HN 0.337 nan 8.240 nan 0.000 0.465 85 Y N 2.752 122.983 120.300 -0.114 0.000 2.409 85 Y HA 0.578 5.128 4.550 -0.000 0.000 0.343 85 Y C -0.840 175.028 175.900 -0.053 0.000 0.973 85 Y CA -0.876 57.264 58.100 0.066 0.000 1.064 85 Y CB 1.701 40.291 38.460 0.216 0.000 1.207 85 Y HN 0.609 nan 8.280 nan 0.000 0.452 86 Y N 1.670 122.282 120.300 0.520 0.000 2.409 86 Y HA 0.549 5.098 4.550 -0.000 0.000 0.343 86 Y C 0.047 176.147 175.900 0.333 0.000 0.973 86 Y CA -1.381 56.950 58.100 0.386 0.000 1.064 86 Y CB 1.440 40.067 38.460 0.279 0.000 1.207 86 Y HN 0.757 nan 8.280 nan 0.000 0.452 87 c N 2.110 120.766 118.600 0.093 0.000 2.365 87 c HA 0.791 5.361 4.570 -0.000 0.000 0.349 87 c C -0.605 173.437 174.090 -0.079 0.000 1.191 87 c CA -0.564 55.504 56.329 -0.435 0.000 2.114 87 c CB 1.394 43.197 42.510 -1.179 0.000 2.367 87 c HN 0.889 nan 8.230 nan 0.000 0.530 88 Q N 1.961 121.673 119.800 -0.146 0.000 2.263 88 Q HA 0.378 4.718 4.340 -0.000 0.000 0.266 88 Q C -1.222 174.684 176.000 -0.157 0.000 1.002 88 Q CA -0.001 55.697 55.803 -0.175 0.000 0.790 88 Q CB 2.095 30.754 28.738 -0.132 0.000 1.272 88 Q HN 0.996 nan 8.270 nan 0.000 0.435 89 Q N 2.411 122.094 119.800 -0.196 0.000 2.260 89 Q HA 0.319 4.659 4.340 -0.000 0.000 0.242 89 Q C -0.826 175.163 176.000 -0.018 0.000 0.932 89 Q CA 0.043 55.746 55.803 -0.167 0.000 0.891 89 Q CB 0.475 29.140 28.738 -0.122 0.000 1.222 89 Q HN 0.662 nan 8.270 nan 0.000 0.453 90 Y N -0.810 119.475 120.300 -0.026 0.000 2.750 90 Y HA 0.286 4.835 4.550 -0.000 0.000 0.247 90 Y C 0.120 176.078 175.900 0.096 0.000 1.098 90 Y CA -1.234 56.864 58.100 -0.003 0.000 1.120 90 Y CB -0.333 38.111 38.460 -0.026 0.000 1.210 90 Y HN 0.872 nan 8.280 nan 0.000 0.601 91 W N 2.518 123.744 121.300 -0.124 0.000 2.584 91 W HA 0.232 4.892 4.660 -0.000 0.000 0.264 91 W C -0.256 176.265 176.519 0.004 0.000 1.264 91 W CA 1.224 58.541 57.345 -0.046 0.000 1.306 91 W CB 0.569 30.026 29.460 -0.005 0.000 1.110 91 W HN 0.308 nan 8.180 nan 0.000 0.606 92 S N 0.083 115.746 115.700 -0.062 0.000 2.579 92 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 92 S C -0.640 173.922 174.600 -0.063 0.000 1.141 92 S CA -0.465 57.644 58.200 -0.152 0.000 0.843 92 S CB 1.743 64.894 63.200 -0.082 0.000 1.122 92 S HN 0.038 nan 8.310 nan 0.000 0.468 93 T N 0.958 115.466 114.554 -0.076 0.000 2.824 93 T HA 0.755 5.104 4.350 -0.000 0.000 0.280 93 T C -2.508 172.174 174.700 -0.030 0.000 0.995 93 T CA -1.277 60.796 62.100 -0.045 0.000 1.009 93 T CB 0.567 69.404 68.868 -0.052 0.000 0.955 93 T HN 0.709 nan 8.240 nan 0.000 0.452 94 P HA 0.366 nan 4.420 nan 0.000 0.279 94 P C -0.242 177.043 177.300 -0.025 0.000 1.239 94 P CA -0.755 62.338 63.100 -0.013 0.000 0.789 94 P CB 0.727 32.428 31.700 0.003 0.000 0.933 95 L N 1.908 123.105 121.223 -0.043 0.000 2.506 95 L HA 0.240 4.580 4.340 -0.000 0.000 0.281 95 L C 1.007 177.761 176.870 -0.192 0.000 1.228 95 L CA 0.290 55.060 54.840 -0.116 0.000 0.850 95 L CB -0.287 41.683 42.059 -0.148 0.000 1.110 95 L HN 0.568 nan 8.230 nan 0.000 0.496 96 T N -1.136 113.240 114.554 -0.297 0.000 2.909 96 T HA 0.701 5.051 4.350 -0.000 0.000 0.299 96 T C -0.697 173.773 174.700 -0.383 0.000 1.073 96 T CA -0.744 61.222 62.100 -0.224 0.000 0.999 96 T CB 1.504 70.340 68.868 -0.052 0.000 1.098 96 T HN 0.191 nan 8.240 nan 0.000 0.477 97 F N 0.182 120.130 119.950 -0.002 0.000 2.575 97 F HA 0.749 5.276 4.527 -0.000 0.000 0.330 97 F C 1.259 177.095 175.800 0.060 0.000 1.056 97 F CA -0.742 57.263 58.000 0.009 0.000 0.964 97 F CB 1.496 40.459 39.000 -0.060 0.000 1.258 97 F HN 0.983 nan 8.300 nan 0.000 0.484 98 G N -0.090 108.902 108.800 0.321 0.000 2.553 98 G HA2 0.415 4.375 3.960 -0.000 0.000 0.278 98 G HA3 0.415 4.375 3.960 -0.000 0.000 0.278 98 G C 0.623 175.712 174.900 0.315 0.000 1.349 98 G CA -0.089 45.164 45.100 0.255 0.000 1.037 98 G HN 0.841 nan 8.290 nan 0.000 0.508 99 A N -1.714 121.244 122.820 0.230 0.000 2.021 99 A HA 0.541 4.861 4.320 -0.000 0.000 0.216 99 A C 1.440 179.156 177.584 0.221 0.000 1.163 99 A CA 1.643 53.809 52.037 0.215 0.000 0.676 99 A CB -0.752 18.329 19.000 0.134 0.000 0.818 99 A HN 2.526 nan 8.150 nan 0.000 0.453 100 G N -2.679 106.174 108.800 0.087 0.000 2.587 100 G HA2 0.245 4.204 3.960 -0.000 0.000 0.686 100 G HA3 0.245 4.204 3.960 -0.000 0.000 0.686 100 G C -0.610 174.253 174.900 -0.062 0.000 1.236 100 G CA -0.408 44.522 45.100 -0.284 0.000 0.820 100 G HN 0.722 nan 8.290 nan 0.000 0.645 101 T N 1.190 115.729 114.554 -0.025 0.000 2.890 101 T HA 0.602 4.951 4.350 -0.000 0.000 0.295 101 T C 0.122 174.912 174.700 0.150 0.000 0.993 101 T CA -0.590 61.584 62.100 0.123 0.000 0.979 101 T CB 1.470 70.468 68.868 0.218 0.000 0.967 101 T HN 0.898 nan 8.240 nan 0.000 0.441 102 K N 3.293 123.773 120.400 0.134 0.000 2.156 102 K HA 0.670 4.989 4.320 -0.000 0.000 0.271 102 K C -0.798 175.927 176.600 0.208 0.000 0.995 102 K CA -0.895 55.481 56.287 0.149 0.000 0.890 102 K CB 1.142 33.698 32.500 0.093 0.000 1.073 102 K HN 0.418 nan 8.250 nan 0.000 0.454 103 L N 2.804 124.166 121.223 0.231 0.000 2.264 103 L HA 0.333 4.673 4.340 -0.000 0.000 0.289 103 L C -0.097 176.882 176.870 0.183 0.000 1.044 103 L CA -0.694 54.281 54.840 0.225 0.000 0.807 103 L CB 1.104 43.300 42.059 0.228 0.000 1.192 103 L HN 0.752 nan 8.230 nan 0.000 0.425 104 E N 2.394 122.707 120.200 0.187 0.000 2.227 104 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 104 E C -1.149 175.545 176.600 0.158 0.000 0.990 104 E CA -0.544 55.967 56.400 0.184 0.000 0.856 104 E CB 1.654 31.488 29.700 0.225 0.000 1.159 104 E HN 0.278 nan 8.360 nan 0.000 0.401 105 L N 2.436 123.723 121.223 0.106 0.000 2.322 105 L HA 0.449 4.788 4.340 -0.000 0.000 0.279 105 L C 1.021 177.826 176.870 -0.108 0.000 1.036 105 L CA -0.531 54.318 54.840 0.015 0.000 0.807 105 L CB 1.022 43.066 42.059 -0.026 0.000 1.226 105 L HN 0.440 nan 8.230 nan 0.000 0.433 106 K N 0.950 121.297 120.400 -0.088 0.000 1.997 106 K HA 0.156 4.476 4.320 -0.000 0.000 0.212 106 K C 0.967 177.344 176.600 -0.371 0.000 1.033 106 K CA 0.747 56.955 56.287 -0.133 0.000 0.950 106 K CB 0.082 32.596 32.500 0.023 0.000 0.751 106 K HN 0.516 nan 8.250 nan 0.000 0.444 107 R N -1.526 118.863 120.500 -0.184 0.000 3.934 107 R HA -0.238 4.102 4.340 -0.000 0.000 0.384 107 R C -0.433 175.799 176.300 -0.113 0.000 0.241 107 R CA 1.769 57.775 56.100 -0.156 0.000 1.241 107 R CB -2.024 28.162 30.300 -0.190 0.000 0.999 107 R HN 0.466 nan 8.270 nan 0.000 0.562 108 A N 2.410 125.160 122.820 -0.117 0.000 2.330 108 A HA 0.448 4.768 4.320 -0.000 0.000 0.327 108 A C -0.938 176.713 177.584 0.112 0.000 1.155 108 A CA -0.284 51.755 52.037 0.003 0.000 0.803 108 A CB 0.909 19.919 19.000 0.016 0.000 1.208 108 A HN 0.428 nan 8.150 nan 0.000 0.477 109 D N 1.479 122.011 120.400 0.220 0.000 2.358 109 D HA 0.467 5.107 4.640 -0.000 0.000 0.258 109 D C 0.023 176.473 176.300 0.250 0.000 1.223 109 D CA 0.275 54.475 54.000 0.333 0.000 0.886 109 D CB 0.893 41.830 40.800 0.229 0.000 1.120 109 D HN 0.606 nan 8.370 nan 0.000 0.482 110 A N 1.608 124.615 122.820 0.313 0.000 2.380 110 A HA 0.814 5.133 4.320 -0.000 0.000 0.315 110 A C -0.746 176.975 177.584 0.228 0.000 1.101 110 A CA -0.834 51.343 52.037 0.234 0.000 0.771 110 A CB 1.682 20.806 19.000 0.208 0.000 1.287 110 A HN 0.756 nan 8.150 nan 0.000 0.436 111 A N 2.168 125.072 122.820 0.141 0.000 2.317 111 A HA 0.846 5.166 4.320 -0.000 0.000 0.327 111 A C -2.705 174.902 177.584 0.038 0.000 1.178 111 A CA -1.715 50.353 52.037 0.052 0.000 0.817 111 A CB 0.504 19.535 19.000 0.052 0.000 1.189 111 A HN 0.595 nan 8.150 nan 0.000 0.489 112 P HA 0.304 nan 4.420 nan 0.000 0.282 112 P C -0.537 176.759 177.300 -0.006 0.000 1.249 112 P CA -0.049 63.045 63.100 -0.009 0.000 0.806 112 P CB 0.883 32.403 31.700 -0.300 0.000 0.984 113 T N 1.515 116.100 114.554 0.053 0.000 2.739 113 T HA 0.218 4.568 4.350 -0.000 0.000 0.298 113 T C 0.381 175.098 174.700 0.028 0.000 0.929 113 T CA -0.393 61.730 62.100 0.038 0.000 1.014 113 T CB -0.062 68.843 68.868 0.062 0.000 0.914 113 T HN 0.097 nan 8.240 nan 0.000 0.509 114 V N 4.308 124.210 119.914 -0.020 0.000 2.405 114 V HA 0.237 4.357 4.120 -0.000 0.000 0.264 114 V C 0.389 176.440 176.094 -0.071 0.000 1.048 114 V CA -0.330 61.938 62.300 -0.055 0.000 0.966 114 V CB 0.371 32.135 31.823 -0.099 0.000 1.015 114 V HN 0.931 nan 8.190 nan 0.000 0.477 115 S N 6.464 122.120 115.700 -0.073 0.000 2.566 115 S HA 0.608 5.077 4.470 -0.000 0.000 0.324 115 S C -0.392 173.870 174.600 -0.563 0.000 1.081 115 S CA -0.355 57.703 58.200 -0.237 0.000 1.105 115 S CB 1.385 64.615 63.200 0.049 0.000 0.981 115 S HN 0.680 nan 8.310 nan 0.000 0.464 116 I N 3.547 123.706 120.570 -0.685 0.000 2.460 116 I HA 0.683 4.852 4.170 -0.000 0.000 0.298 116 I C -1.791 173.852 176.117 -0.791 0.000 0.989 116 I CA -1.020 59.949 61.300 -0.551 0.000 1.173 116 I CB 0.774 38.664 38.000 -0.184 0.000 1.338 116 I HN 0.474 nan 8.210 nan 0.000 0.456 117 F N 7.025 127.021 119.950 0.077 0.000 2.569 117 F HA 0.562 5.088 4.527 -0.000 0.000 0.312 117 F C -2.234 173.568 175.800 0.003 0.000 1.109 117 F CA -2.250 55.765 58.000 0.025 0.000 0.919 117 F CB 1.317 40.320 39.000 0.004 0.000 1.211 117 F HN 0.280 nan 8.300 nan 0.000 0.446 118 P HA 0.186 nan 4.420 nan 0.000 0.272 118 P C -2.262 175.025 177.300 -0.021 0.000 1.240 118 P CA -0.936 62.179 63.100 0.024 0.000 0.791 118 P CB 0.607 32.266 31.700 -0.068 0.000 0.978 119 P HA -0.151 nan 4.420 nan 0.000 0.207 119 P C 0.086 177.314 177.300 -0.120 0.000 0.954 119 P CA 1.488 64.459 63.100 -0.215 0.000 0.990 119 P CB -0.125 31.344 31.700 -0.386 0.000 0.721 120 S N -4.554 111.089 115.700 -0.095 0.000 2.931 120 S HA 0.105 4.574 4.470 -0.000 0.000 0.276 120 S C 0.921 175.495 174.600 -0.044 0.000 0.709 120 S CA 0.198 58.361 58.200 -0.060 0.000 0.744 120 S CB -0.857 62.302 63.200 -0.068 0.000 0.942 120 S HN 0.256 nan 8.310 nan 0.000 0.570 121 S N 3.124 118.812 115.700 -0.021 0.000 2.392 121 S HA -0.225 4.244 4.470 -0.000 0.000 0.232 121 S C 1.640 176.232 174.600 -0.014 0.000 1.041 121 S CA 1.732 59.928 58.200 -0.007 0.000 1.026 121 S CB -0.622 62.578 63.200 -0.000 0.000 0.845 121 S HN 0.876 nan 8.310 nan 0.000 0.465 122 E N 1.685 121.871 120.200 -0.024 0.000 2.072 122 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 122 E C 2.201 178.779 176.600 -0.037 0.000 0.982 122 E CA 1.125 57.509 56.400 -0.027 0.000 0.803 122 E CB -0.800 28.884 29.700 -0.028 0.000 0.755 122 E HN 0.771 nan 8.360 nan 0.000 0.453 123 Q N 0.301 120.068 119.800 -0.055 0.000 2.297 123 Q HA -0.081 4.259 4.340 -0.000 0.000 0.208 123 Q C 1.600 177.555 176.000 -0.075 0.000 0.981 123 Q CA 0.517 56.275 55.803 -0.075 0.000 0.876 123 Q CB 0.063 28.736 28.738 -0.108 0.000 0.921 123 Q HN 0.140 nan 8.270 nan 0.000 0.446 124 L N 0.938 122.128 121.223 -0.056 0.000 2.675 124 L HA -0.034 4.306 4.340 -0.000 0.000 0.238 124 L C 1.853 178.714 176.870 -0.015 0.000 1.155 124 L CA 1.565 56.388 54.840 -0.030 0.000 0.881 124 L CB -1.125 40.940 42.059 0.009 0.000 1.008 124 L HN 0.451 nan 8.230 nan 0.000 0.443 125 T N -5.879 108.661 114.554 -0.023 0.000 3.015 125 T HA -0.027 4.323 4.350 -0.000 0.000 0.250 125 T C 1.887 176.574 174.700 -0.023 0.000 1.057 125 T CA 0.675 62.765 62.100 -0.017 0.000 1.066 125 T CB 0.077 68.936 68.868 -0.015 0.000 0.959 125 T HN 0.288 nan 8.240 nan 0.000 0.488 126 S N 0.990 116.669 115.700 -0.034 0.000 2.436 126 S HA 0.359 4.829 4.470 -0.000 0.000 0.228 126 S C 2.179 176.757 174.600 -0.036 0.000 1.014 126 S CA 0.842 59.020 58.200 -0.038 0.000 0.950 126 S CB -0.839 62.331 63.200 -0.050 0.000 0.784 126 S HN 1.316 nan 8.310 nan 0.000 0.504 127 G N 0.329 109.107 108.800 -0.036 0.000 2.195 127 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.246 127 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.246 127 G C 0.348 175.220 174.900 -0.046 0.000 0.984 127 G CA -0.173 44.909 45.100 -0.030 0.000 0.633 127 G HN 1.371 nan 8.290 nan 0.000 0.525 128 G N 0.249 109.007 108.800 -0.070 0.000 3.302 128 G HA2 0.757 4.716 3.960 -0.000 0.000 0.338 128 G HA3 0.757 4.716 3.960 -0.000 0.000 0.338 128 G C 0.118 174.927 174.900 -0.151 0.000 1.405 128 G CA 0.841 45.882 45.100 -0.097 0.000 1.090 128 G HN 1.439 nan 8.290 nan 0.000 0.482 129 A N 2.112 124.812 122.820 -0.201 0.000 2.454 129 A HA 0.667 4.987 4.320 -0.000 0.000 0.260 129 A C 0.742 178.101 177.584 -0.374 0.000 1.106 129 A CA -0.001 51.821 52.037 -0.358 0.000 0.780 129 A CB 0.293 18.934 19.000 -0.598 0.000 1.044 129 A HN 1.396 nan 8.150 nan 0.000 0.498 130 S N 1.421 116.906 115.700 -0.358 0.000 2.538 130 S HA 0.687 5.157 4.470 -0.000 0.000 0.288 130 S C -0.463 173.945 174.600 -0.319 0.000 1.108 130 S CA -0.424 57.574 58.200 -0.336 0.000 0.971 130 S CB 1.128 64.179 63.200 -0.249 0.000 1.041 130 S HN 1.528 nan 8.310 nan 0.000 0.483 131 V N 0.548 120.235 119.914 -0.379 0.000 2.547 131 V HA 0.896 5.016 4.120 -0.000 0.000 0.299 131 V C -0.278 175.757 176.094 -0.099 0.000 1.040 131 V CA -0.791 61.375 62.300 -0.223 0.000 0.913 131 V CB 1.086 32.780 31.823 -0.215 0.000 0.992 131 V HN 0.782 nan 8.190 nan 0.000 0.449 132 V N 2.412 122.410 119.914 0.139 0.000 2.715 132 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 132 V C -0.231 175.960 176.094 0.162 0.000 1.054 132 V CA -0.389 61.972 62.300 0.101 0.000 0.928 132 V CB 1.817 33.574 31.823 -0.110 0.000 1.007 132 V HN 1.165 nan 8.190 nan 0.000 0.437 133 c N 5.301 123.900 118.600 -0.001 0.000 3.418 133 c HA 0.555 5.125 4.570 -0.000 0.000 0.238 133 c C -0.337 173.690 174.090 -0.106 0.000 1.205 133 c CA -0.767 55.482 56.329 -0.133 0.000 1.376 133 c CB -1.446 40.848 42.510 -0.360 0.000 1.826 133 c HN 0.649 nan 8.230 nan 0.000 0.513 134 F N 3.063 123.066 119.950 0.089 0.000 2.496 134 F HA 0.510 5.036 4.527 -0.001 0.000 0.344 134 F C 0.591 176.415 175.800 0.039 0.000 1.155 134 F CA 0.027 58.088 58.000 0.100 0.000 1.302 134 F CB 0.579 39.693 39.000 0.190 0.000 1.159 134 F HN 0.262 nan 8.300 nan 0.000 0.595 135 L N 2.775 124.194 121.223 0.327 0.000 2.404 135 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 135 L C 0.155 177.229 176.870 0.341 0.000 0.980 135 L CA -0.780 54.190 54.840 0.216 0.000 0.836 135 L CB 1.571 43.663 42.059 0.056 0.000 1.238 135 L HN 0.559 nan 8.230 nan 0.000 0.408 136 N N 2.019 120.877 118.700 0.263 0.000 2.135 136 N HA 0.088 4.828 4.740 -0.000 0.000 0.237 136 N C 0.076 175.758 175.510 0.287 0.000 1.267 136 N CA 0.376 53.554 53.050 0.213 0.000 0.953 136 N CB 0.295 38.860 38.487 0.131 0.000 1.094 136 N HN 0.495 nan 8.380 nan 0.000 0.414 137 N N 0.228 119.047 118.700 0.200 0.000 2.434 137 N HA 0.273 5.012 4.740 -0.000 0.000 0.272 137 N C -1.116 174.551 175.510 0.261 0.000 1.040 137 N CA 0.019 53.152 53.050 0.138 0.000 0.956 137 N CB 0.540 39.070 38.487 0.072 0.000 1.108 137 N HN 0.392 nan 8.380 nan 0.000 0.481 138 F N 0.572 120.596 119.950 0.124 0.000 2.711 138 F HA 0.645 5.172 4.527 -0.001 0.000 0.313 138 F C -1.787 174.182 175.800 0.281 0.000 1.141 138 F CA -1.222 56.840 58.000 0.103 0.000 0.941 138 F CB 1.476 40.405 39.000 -0.118 0.000 1.349 138 F HN 0.309 nan 8.300 nan 0.000 0.464 139 Y N 2.025 122.530 120.300 0.342 0.000 2.409 139 Y HA 0.541 5.090 4.550 -0.001 0.000 0.321 139 Y C -3.041 173.084 175.900 0.375 0.000 1.209 139 Y CA -1.848 56.413 58.100 0.270 0.000 1.086 139 Y CB 2.246 40.784 38.460 0.129 0.000 1.320 139 Y HN 0.555 nan 8.280 nan 0.000 0.440 140 P HA 0.170 nan 4.420 nan 0.000 0.302 140 P C -0.499 176.773 177.300 -0.045 0.000 1.301 140 P CA -0.060 62.627 63.100 -0.688 0.000 0.745 140 P CB 0.900 32.202 31.700 -0.665 0.000 1.331 141 K N -1.487 118.771 120.400 -0.238 0.000 2.444 141 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 141 K C -0.198 176.333 176.600 -0.116 0.000 1.024 141 K CA 0.260 56.311 56.287 -0.393 0.000 1.077 141 K CB -0.235 31.718 32.500 -0.912 0.000 0.833 141 K HN 0.139 nan 8.250 nan 0.000 0.517 142 D N 2.221 122.579 120.400 -0.070 0.000 2.295 142 D HA 0.258 4.897 4.640 -0.000 0.000 0.248 142 D C -0.561 175.755 176.300 0.027 0.000 1.154 142 D CA -0.131 53.824 54.000 -0.075 0.000 0.857 142 D CB 1.008 41.710 40.800 -0.163 0.000 1.117 142 D HN 0.176 nan 8.370 nan 0.000 0.468 143 I N -0.042 120.576 120.570 0.080 0.000 2.680 143 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 143 I C -0.403 175.766 176.117 0.086 0.000 1.244 143 I CA -0.676 60.674 61.300 0.082 0.000 1.042 143 I CB 1.524 39.529 38.000 0.009 0.000 1.277 143 I HN 0.015 nan 8.210 nan 0.000 0.423 144 N N 4.265 122.987 118.700 0.036 0.000 2.699 144 N HA 0.408 5.148 4.740 -0.000 0.000 0.232 144 N C -1.060 174.452 175.510 0.004 0.000 1.027 144 N CA -0.412 52.663 53.050 0.042 0.000 0.920 144 N CB 1.770 40.271 38.487 0.023 0.000 1.148 144 N HN 0.384 nan 8.380 nan 0.000 0.509 145 V N 3.786 123.702 119.914 0.003 0.000 2.408 145 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 145 V C 0.292 176.326 176.094 -0.101 0.000 1.047 145 V CA -0.267 61.975 62.300 -0.097 0.000 0.937 145 V CB 0.327 32.067 31.823 -0.139 0.000 0.999 145 V HN 0.467 nan 8.190 nan 0.000 0.472 146 K N 3.850 124.161 120.400 -0.148 0.000 2.292 146 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 146 K C -1.462 175.047 176.600 -0.152 0.000 0.940 146 K CA -0.724 55.519 56.287 -0.073 0.000 0.811 146 K CB 1.595 34.090 32.500 -0.010 0.000 1.120 146 K HN 0.449 nan 8.250 nan 0.000 0.428 147 W N 2.667 123.971 121.300 0.008 0.000 2.322 147 W HA 0.254 4.914 4.660 -0.000 0.000 0.307 147 W C 0.008 176.547 176.519 0.034 0.000 1.220 147 W CA -0.468 56.886 57.345 0.016 0.000 1.210 147 W CB 1.164 30.623 29.460 -0.001 0.000 1.223 147 W HN 0.296 nan 8.180 nan 0.000 0.511 148 K N 5.223 125.790 120.400 0.279 0.000 2.464 148 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 148 K C -0.716 176.040 176.600 0.260 0.000 1.000 148 K CA -0.620 55.783 56.287 0.194 0.000 0.951 148 K CB 1.144 33.701 32.500 0.094 0.000 1.183 148 K HN 0.368 nan 8.250 nan 0.000 0.445 149 I N 3.526 124.238 120.570 0.236 0.000 2.301 149 I HA 0.017 4.186 4.170 -0.000 0.000 0.292 149 I C -0.006 176.154 176.117 0.072 0.000 1.046 149 I CA 0.024 61.485 61.300 0.268 0.000 1.282 149 I CB 0.603 38.739 38.000 0.227 0.000 1.409 149 I HN 0.675 nan 8.210 nan 0.000 0.484 150 D N 5.432 125.828 120.400 -0.006 0.000 2.870 150 D HA -0.183 4.456 4.640 -0.000 0.000 0.228 150 D C 1.073 177.353 176.300 -0.033 0.000 1.147 150 D CA 1.276 55.236 54.000 -0.068 0.000 0.757 150 D CB -0.908 39.836 40.800 -0.093 0.000 1.091 150 D HN 1.125 nan 8.370 nan 0.000 0.429 151 G N -0.557 108.238 108.800 -0.008 0.000 2.148 151 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.254 151 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.254 151 G C 0.289 175.194 174.900 0.008 0.000 0.981 151 G CA 1.098 46.196 45.100 -0.004 0.000 0.670 151 G HN 1.224 nan 8.290 nan 0.000 0.528 152 S N -0.717 114.996 115.700 0.021 0.000 2.600 152 S HA 0.688 5.158 4.470 -0.000 0.000 0.300 152 S C -0.322 174.305 174.600 0.045 0.000 1.087 152 S CA -0.846 57.368 58.200 0.023 0.000 0.965 152 S CB 2.097 65.302 63.200 0.009 0.000 1.089 152 S HN 0.211 nan 8.310 nan 0.000 0.496 153 E N 1.942 122.165 120.200 0.039 0.000 2.029 153 E HA 0.185 4.535 4.350 -0.000 0.000 0.276 153 E C -0.264 176.368 176.600 0.053 0.000 1.163 153 E CA 0.043 56.474 56.400 0.051 0.000 0.909 153 E CB 0.178 29.901 29.700 0.038 0.000 1.046 153 E HN 0.498 nan 8.360 nan 0.000 0.406 154 R N 3.214 123.759 120.500 0.075 0.000 2.912 154 R HA 0.037 4.376 4.340 -0.000 0.000 0.278 154 R C -1.412 174.931 176.300 0.072 0.000 1.533 154 R CA -0.238 55.897 56.100 0.058 0.000 1.061 154 R CB 0.767 31.089 30.300 0.036 0.000 1.313 154 R HN 0.561 nan 8.270 nan 0.000 0.443 155 Q N 3.023 122.863 119.800 0.068 0.000 2.394 155 Q HA 0.448 4.788 4.340 -0.000 0.000 0.261 155 Q C -1.282 174.721 176.000 0.005 0.000 1.023 155 Q CA -0.960 54.872 55.803 0.048 0.000 0.720 155 Q CB 1.611 30.440 28.738 0.151 0.000 1.241 155 Q HN 0.213 nan 8.270 nan 0.000 0.483 156 N N 2.100 120.776 118.700 -0.041 0.000 2.417 156 N HA 0.447 5.186 4.740 -0.000 0.000 0.274 156 N C -0.268 175.195 175.510 -0.077 0.000 0.987 156 N CA 0.411 53.437 53.050 -0.041 0.000 0.912 156 N CB 1.842 40.310 38.487 -0.030 0.000 1.177 156 N HN 0.975 nan 8.380 nan 0.000 0.490 157 G N 0.921 109.687 108.800 -0.058 0.000 2.470 157 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.286 157 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.286 157 G C -0.687 174.147 174.900 -0.110 0.000 1.115 157 G CA -0.350 44.706 45.100 -0.074 0.000 1.122 157 G HN 0.390 nan 8.290 nan 0.000 0.522 158 V N 2.180 122.053 119.914 -0.068 0.000 2.448 158 V HA 0.630 4.749 4.120 -0.000 0.000 0.295 158 V C 0.723 176.805 176.094 -0.020 0.000 1.025 158 V CA -0.830 61.431 62.300 -0.065 0.000 0.859 158 V CB 1.815 33.647 31.823 0.015 0.000 0.988 158 V HN 0.460 nan 8.190 nan 0.000 0.431 159 L N 4.878 126.076 121.223 -0.043 0.000 2.295 159 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 159 L C -0.063 176.758 176.870 -0.083 0.000 1.035 159 L CA -0.223 54.590 54.840 -0.044 0.000 0.806 159 L CB 1.220 43.248 42.059 -0.052 0.000 1.214 159 L HN 0.675 nan 8.230 nan 0.000 0.426 160 N N 1.528 120.130 118.700 -0.162 0.000 2.491 160 N HA 0.340 5.079 4.740 -0.000 0.000 0.274 160 N C -1.220 173.887 175.510 -0.671 0.000 1.023 160 N CA -0.383 52.388 53.050 -0.466 0.000 0.902 160 N CB 1.934 40.067 38.487 -0.591 0.000 1.267 160 N HN 0.454 nan 8.380 nan 0.000 0.503 161 S N 1.465 116.841 115.700 -0.540 0.000 2.565 161 S HA 0.494 4.964 4.470 -0.000 0.000 0.290 161 S C -1.129 173.238 174.600 -0.388 0.000 1.150 161 S CA -0.543 57.477 58.200 -0.300 0.000 1.058 161 S CB 1.128 64.289 63.200 -0.065 0.000 1.032 161 S HN 0.420 nan 8.310 nan 0.000 0.510 162 W N 2.251 123.652 121.300 0.168 0.000 2.900 162 W HA 0.277 4.937 4.660 -0.000 0.000 0.336 162 W C 0.048 176.593 176.519 0.044 0.000 1.064 162 W CA -0.813 56.654 57.345 0.205 0.000 1.237 162 W CB 1.376 31.034 29.460 0.330 0.000 1.391 162 W HN 0.671 nan 8.180 nan 0.000 0.468 163 T N -0.821 113.777 114.554 0.073 0.000 2.913 163 T HA 0.222 4.571 4.350 -0.000 0.000 0.287 163 T C 0.216 174.667 174.700 -0.414 0.000 1.008 163 T CA -0.538 61.483 62.100 -0.131 0.000 1.067 163 T CB 1.757 70.530 68.868 -0.160 0.000 0.996 163 T HN 0.179 nan 8.240 nan 0.000 0.513 164 D N 1.119 121.380 120.400 -0.231 0.000 2.354 164 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 164 D C 0.505 176.606 176.300 -0.331 0.000 1.250 164 D CA 0.044 53.920 54.000 -0.207 0.000 0.911 164 D CB 0.371 41.138 40.800 -0.055 0.000 1.163 164 D HN 0.704 nan 8.370 nan 0.000 0.456 165 Q N 1.412 121.139 119.800 -0.123 0.000 2.292 165 Q HA -0.082 4.257 4.340 -0.000 0.000 0.290 165 Q C -0.499 175.461 176.000 -0.068 0.000 1.161 165 Q CA 0.312 56.100 55.803 -0.025 0.000 0.974 165 Q CB 0.015 28.825 28.738 0.120 0.000 1.136 165 Q HN 0.155 nan 8.270 nan 0.000 0.398 166 D N 2.228 122.562 120.400 -0.110 0.000 2.531 166 D HA -0.061 4.579 4.640 -0.000 0.000 0.239 166 D C -0.431 175.840 176.300 -0.049 0.000 1.144 166 D CA 0.307 54.256 54.000 -0.085 0.000 0.869 166 D CB 0.584 41.331 40.800 -0.090 0.000 1.160 166 D HN 0.660 nan 8.370 nan 0.000 0.484 167 S N 3.124 118.801 115.700 -0.038 0.000 2.624 167 S HA 0.228 4.698 4.470 -0.000 0.000 0.263 167 S C 0.994 175.579 174.600 -0.025 0.000 1.287 167 S CA -0.270 57.915 58.200 -0.024 0.000 0.990 167 S CB 2.040 65.231 63.200 -0.016 0.000 0.950 167 S HN 0.699 nan 8.310 nan 0.000 0.561 168 K N -0.302 120.086 120.400 -0.019 0.000 4.998 168 K HA -0.231 4.089 4.320 -0.000 0.000 0.444 168 K C 0.754 177.339 176.600 -0.023 0.000 0.393 168 K CA 1.962 58.238 56.287 -0.018 0.000 1.908 168 K CB -1.733 30.757 32.500 -0.016 0.000 0.757 168 K HN 0.893 nan 8.250 nan 0.000 0.588 169 D N -0.117 120.265 120.400 -0.029 0.000 2.454 169 D HA 0.081 4.721 4.640 -0.000 0.000 0.219 169 D C -0.409 175.860 176.300 -0.051 0.000 1.081 169 D CA 0.890 54.870 54.000 -0.033 0.000 0.867 169 D CB 0.471 41.256 40.800 -0.025 0.000 1.054 169 D HN 0.109 nan 8.370 nan 0.000 0.500 170 S N 0.085 115.752 115.700 -0.056 0.000 3.829 170 S HA -0.082 4.388 4.470 -0.000 0.000 0.461 170 S C 0.025 174.572 174.600 -0.087 0.000 0.849 170 S CA 0.710 58.862 58.200 -0.081 0.000 1.323 170 S CB -2.248 60.876 63.200 -0.126 0.000 0.872 170 S HN 0.843 nan 8.310 nan 0.000 0.613 171 T N -1.319 113.209 114.554 -0.044 0.000 2.888 171 T HA 0.816 5.166 4.350 -0.000 0.000 0.288 171 T C -0.806 173.868 174.700 -0.044 0.000 1.063 171 T CA -0.854 61.234 62.100 -0.020 0.000 1.010 171 T CB 1.719 70.573 68.868 -0.024 0.000 1.214 171 T HN 0.283 nan 8.240 nan 0.000 0.533 172 Y N -0.501 119.587 120.300 -0.355 0.000 2.598 172 Y HA 0.694 5.243 4.550 -0.000 0.000 0.340 172 Y C -0.534 174.921 175.900 -0.742 0.000 1.038 172 Y CA -0.441 57.327 58.100 -0.553 0.000 1.100 172 Y CB 2.554 40.580 38.460 -0.724 0.000 1.281 172 Y HN 0.924 nan 8.280 nan 0.000 0.488 173 S N 3.251 118.752 115.700 -0.333 0.000 2.540 173 S HA 0.661 5.131 4.470 -0.000 0.000 0.275 173 S C -1.642 173.222 174.600 0.440 0.000 1.123 173 S CA -0.722 57.554 58.200 0.126 0.000 0.907 173 S CB 1.764 64.981 63.200 0.028 0.000 1.081 173 S HN 0.628 nan 8.310 nan 0.000 0.476 174 M N 2.012 121.978 119.600 0.611 0.000 2.446 174 M HA 0.748 5.228 4.480 -0.000 0.000 0.294 174 M C -1.274 175.158 176.300 0.220 0.000 1.158 174 M CA -0.086 55.464 55.300 0.417 0.000 0.899 174 M CB 2.245 35.202 32.600 0.594 0.000 1.687 174 M HN 0.444 nan 8.290 nan 0.000 0.455 175 S N 2.106 117.817 115.700 0.018 0.000 2.500 175 S HA 0.844 5.313 4.470 -0.000 0.000 0.301 175 S C -1.573 172.960 174.600 -0.112 0.000 1.092 175 S CA -0.500 57.747 58.200 0.078 0.000 1.030 175 S CB 1.252 64.569 63.200 0.196 0.000 1.031 175 S HN 0.858 nan 8.310 nan 0.000 0.483 176 S N 2.970 118.640 115.700 -0.049 0.000 2.594 176 S HA 0.738 5.208 4.470 -0.000 0.000 0.296 176 S C -1.311 173.398 174.600 0.181 0.000 1.124 176 S CA -0.385 57.836 58.200 0.036 0.000 1.011 176 S CB 1.172 64.403 63.200 0.053 0.000 1.016 176 S HN 0.728 nan 8.310 nan 0.000 0.485 177 T N 4.931 119.567 114.554 0.136 0.000 2.937 177 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 177 T C -1.204 173.362 174.700 -0.222 0.000 0.991 177 T CA -0.465 61.631 62.100 -0.007 0.000 0.990 177 T CB 1.190 70.001 68.868 -0.094 0.000 0.991 177 T HN 0.548 nan 8.240 nan 0.000 0.440 178 L N 3.485 124.318 121.223 -0.650 0.000 2.287 178 L HA 0.707 5.046 4.340 -0.000 0.000 0.287 178 L C -0.430 176.091 176.870 -0.582 0.000 1.022 178 L CA 0.226 54.550 54.840 -0.861 0.000 0.814 178 L CB 1.256 42.262 42.059 -1.754 0.000 1.217 178 L HN 0.626 nan 8.230 nan 0.000 0.420 179 T N 6.036 120.361 114.554 -0.381 0.000 2.823 179 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 179 T C 0.262 174.821 174.700 -0.236 0.000 0.998 179 T CA -0.337 61.593 62.100 -0.285 0.000 0.994 179 T CB 1.397 70.147 68.868 -0.197 0.000 0.960 179 T HN 0.538 nan 8.240 nan 0.000 0.448 180 L N 1.279 122.375 121.223 -0.212 0.000 2.845 180 L HA 0.682 5.022 4.340 -0.000 0.000 0.223 180 L C 0.610 177.427 176.870 -0.088 0.000 1.981 180 L CA -0.953 53.808 54.840 -0.131 0.000 2.671 180 L CB 0.683 42.682 42.059 -0.100 0.000 2.610 180 L HN 0.720 nan 8.230 nan 0.000 0.629 181 T N -3.922 110.610 114.554 -0.037 0.000 2.864 181 T HA 0.276 4.626 4.350 -0.000 0.000 0.289 181 T C 0.154 174.864 174.700 0.017 0.000 1.082 181 T CA -0.753 61.336 62.100 -0.018 0.000 1.009 181 T CB 2.211 71.082 68.868 0.004 0.000 1.234 181 T HN 0.352 nan 8.240 nan 0.000 0.526 182 K N -0.356 120.053 120.400 0.015 0.000 2.296 182 K HA -0.023 4.296 4.320 -0.000 0.000 0.200 182 K C 0.996 177.647 176.600 0.084 0.000 1.048 182 K CA 1.064 57.382 56.287 0.051 0.000 0.966 182 K CB -0.137 32.376 32.500 0.022 0.000 0.754 182 K HN 0.615 nan 8.250 nan 0.000 0.466 183 D N 0.221 120.657 120.400 0.060 0.000 2.348 183 D HA -0.030 4.609 4.640 -0.000 0.000 0.211 183 D C -0.040 176.303 176.300 0.072 0.000 0.998 183 D CA 0.559 54.590 54.000 0.052 0.000 0.873 183 D CB 0.520 41.340 40.800 0.033 0.000 0.925 183 D HN 0.041 nan 8.370 nan 0.000 0.524 184 E N -0.368 119.901 120.200 0.116 0.000 3.374 184 E HA 0.080 4.430 4.350 -0.000 0.000 0.223 184 E C -1.236 175.544 176.600 0.300 0.000 1.210 184 E CA -0.331 56.178 56.400 0.183 0.000 0.987 184 E CB 0.429 30.223 29.700 0.155 0.000 1.322 184 E HN 0.288 nan 8.360 nan 0.000 0.404 185 Y N 2.009 122.403 120.300 0.157 0.000 3.275 185 Y HA 0.126 4.676 4.550 -0.000 0.000 0.179 185 Y C 1.252 177.301 175.900 0.247 0.000 1.009 185 Y CA 0.188 58.427 58.100 0.231 0.000 1.740 185 Y CB 0.250 38.756 38.460 0.077 0.000 1.412 185 Y HN 0.070 nan 8.280 nan 0.000 0.331 186 E N 1.588 121.695 120.200 -0.156 0.000 2.077 186 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 186 E C 1.786 178.235 176.600 -0.251 0.000 0.989 186 E CA 1.980 58.207 56.400 -0.288 0.000 0.800 186 E CB -0.097 29.608 29.700 0.009 0.000 0.746 186 E HN 0.605 nan 8.360 nan 0.000 0.452 187 R N 0.231 120.582 120.500 -0.249 0.000 2.189 187 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 187 R C 2.030 178.158 176.300 -0.287 0.000 1.092 187 R CA 1.107 57.045 56.100 -0.269 0.000 0.989 187 R CB -0.864 29.259 30.300 -0.294 0.000 0.876 187 R HN 0.291 nan 8.270 nan 0.000 0.457 188 H N 1.200 120.206 119.070 -0.108 0.000 2.306 188 H HA 0.125 4.680 4.556 -0.000 0.000 0.307 188 H C 0.367 175.521 175.328 -0.291 0.000 1.061 188 H CA 0.746 56.700 56.048 -0.156 0.000 1.359 188 H CB -0.409 29.302 29.762 -0.084 0.000 1.407 188 H HN 0.262 nan 8.280 nan 0.000 0.517 189 N N 1.364 119.911 118.700 -0.255 0.000 2.707 189 N HA -0.164 4.575 4.740 -0.000 0.000 0.253 189 N C -0.960 174.318 175.510 -0.387 0.000 0.998 189 N CA 0.617 53.525 53.050 -0.237 0.000 0.751 189 N CB -0.642 37.820 38.487 -0.042 0.000 0.920 189 N HN 0.359 nan 8.380 nan 0.000 0.539 190 S N 0.243 115.453 115.700 -0.816 0.000 2.423 190 S HA 0.496 4.966 4.470 -0.000 0.000 0.213 190 S C -1.167 173.049 174.600 -0.641 0.000 1.131 190 S CA -0.817 57.019 58.200 -0.607 0.000 1.155 190 S CB 0.337 63.320 63.200 -0.362 0.000 1.202 190 S HN 0.271 nan 8.310 nan 0.000 0.441 191 Y N 0.477 120.859 120.300 0.136 0.000 2.442 191 Y HA 0.783 5.333 4.550 -0.000 0.000 0.344 191 Y C 0.310 176.324 175.900 0.190 0.000 0.976 191 Y CA -1.005 57.228 58.100 0.221 0.000 1.040 191 Y CB 2.465 41.141 38.460 0.361 0.000 1.228 191 Y HN 0.538 nan 8.280 nan 0.000 0.451 192 T N 2.585 117.301 114.554 0.269 0.000 3.103 192 T HA 0.344 4.694 4.350 -0.000 0.000 0.352 192 T C -0.838 173.851 174.700 -0.018 0.000 1.048 192 T CA -0.605 61.553 62.100 0.097 0.000 1.175 192 T CB -0.803 68.077 68.868 0.019 0.000 1.029 192 T HN 0.905 nan 8.240 nan 0.000 0.498 193 c N 4.401 122.897 118.600 -0.174 0.000 2.585 193 c HA 0.813 5.383 4.570 -0.000 0.000 0.406 193 c C 0.277 174.182 174.090 -0.307 0.000 1.312 193 c CA -0.732 55.318 56.329 -0.466 0.000 1.924 193 c CB -1.028 40.836 42.510 -1.078 0.000 2.578 193 c HN 0.907 nan 8.230 nan 0.000 0.580 194 E N 2.768 122.807 120.200 -0.268 0.000 2.210 194 E HA 0.689 5.039 4.350 -0.000 0.000 0.266 194 E C -0.837 175.659 176.600 -0.174 0.000 0.883 194 E CA -0.732 55.562 56.400 -0.177 0.000 0.761 194 E CB 1.727 31.361 29.700 -0.110 0.000 1.156 194 E HN 0.967 nan 8.360 nan 0.000 0.412 195 A N 2.423 125.155 122.820 -0.147 0.000 2.292 195 A HA 0.518 4.838 4.320 -0.000 0.000 0.319 195 A C -0.021 177.521 177.584 -0.069 0.000 1.206 195 A CA -0.789 51.175 52.037 -0.123 0.000 0.835 195 A CB 0.908 19.812 19.000 -0.160 0.000 1.164 195 A HN 0.683 nan 8.150 nan 0.000 0.505 196 T N 0.787 115.316 114.554 -0.042 0.000 3.145 196 T HA 0.448 4.798 4.350 -0.000 0.000 0.348 196 T C -0.282 174.420 174.700 0.003 0.000 1.299 196 T CA -0.199 61.888 62.100 -0.022 0.000 1.037 196 T CB -0.369 68.481 68.868 -0.030 0.000 1.122 196 T HN 0.701 nan 8.240 nan 0.000 0.600 197 H N 1.701 120.714 119.070 -0.095 0.000 2.559 197 H HA 0.481 5.036 4.556 -0.000 0.000 0.343 197 H C 1.332 176.621 175.328 -0.064 0.000 1.209 197 H CA -0.929 55.061 56.048 -0.096 0.000 1.287 197 H CB 1.730 31.418 29.762 -0.124 0.000 1.650 197 H HN 0.446 nan 8.280 nan 0.000 0.567 198 K N -0.766 119.370 120.400 -0.441 0.000 2.167 198 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 198 K C 1.550 178.120 176.600 -0.051 0.000 1.052 198 K CA 1.730 57.879 56.287 -0.230 0.000 0.956 198 K CB -0.466 31.857 32.500 -0.295 0.000 0.735 198 K HN 0.597 nan 8.250 nan 0.000 0.451 199 T N -1.802 112.810 114.554 0.097 0.000 2.867 199 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 199 T C 0.828 175.583 174.700 0.091 0.000 1.057 199 T CA 0.402 62.585 62.100 0.139 0.000 1.136 199 T CB -0.476 68.534 68.868 0.235 0.000 0.874 199 T HN 0.092 nan 8.240 nan 0.000 0.466 200 S N 2.008 117.764 115.700 0.094 0.000 2.488 200 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 200 S C 1.388 176.000 174.600 0.020 0.000 1.259 200 S CA -0.161 58.067 58.200 0.047 0.000 1.061 200 S CB 1.193 64.416 63.200 0.039 0.000 0.910 200 S HN 0.545 nan 8.310 nan 0.000 0.491 201 T N 2.870 117.431 114.554 0.012 0.000 2.881 201 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 201 T C 0.491 175.188 174.700 -0.005 0.000 1.068 201 T CA 1.055 63.156 62.100 0.002 0.000 1.131 201 T CB -0.009 68.861 68.868 0.003 0.000 0.871 201 T HN 0.507 nan 8.240 nan 0.000 0.479 202 S N 1.144 116.841 115.700 -0.004 0.000 2.556 202 S HA 0.508 4.977 4.470 -0.000 0.000 0.271 202 S C -3.002 171.590 174.600 -0.013 0.000 1.135 202 S CA -1.113 57.081 58.200 -0.011 0.000 0.858 202 S CB 2.160 65.352 63.200 -0.012 0.000 1.114 202 S HN 0.133 nan 8.310 nan 0.000 0.468 203 P HA 0.068 nan 4.420 nan 0.000 0.257 203 P C -0.657 176.621 177.300 -0.036 0.000 1.189 203 P CA -0.077 63.005 63.100 -0.030 0.000 0.780 203 P CB -0.173 31.504 31.700 -0.039 0.000 0.772 204 I N 5.210 125.757 120.570 -0.038 0.000 2.372 204 I HA 0.029 4.199 4.170 -0.000 0.000 0.298 204 I C 0.766 176.845 176.117 -0.063 0.000 1.137 204 I CA -0.194 61.080 61.300 -0.043 0.000 1.314 204 I CB -0.299 37.679 38.000 -0.037 0.000 1.444 204 I HN 0.052 nan 8.210 nan 0.000 0.541 205 V N 7.324 127.203 119.914 -0.059 0.000 2.743 205 V HA 0.466 4.585 4.120 -0.000 0.000 0.301 205 V C 0.454 176.509 176.094 -0.066 0.000 1.057 205 V CA -0.815 61.441 62.300 -0.073 0.000 1.006 205 V CB 1.890 33.676 31.823 -0.062 0.000 1.024 205 V HN 0.509 nan 8.190 nan 0.000 0.473 206 K N 2.242 122.594 120.400 -0.080 0.000 2.427 206 K HA 0.761 5.080 4.320 -0.000 0.000 0.252 206 K C -0.913 175.668 176.600 -0.031 0.000 0.931 206 K CA -0.312 55.940 56.287 -0.059 0.000 0.793 206 K CB 2.327 34.779 32.500 -0.080 0.000 1.211 206 K HN 1.014 nan 8.250 nan 0.000 0.426 207 S N 0.869 116.575 115.700 0.011 0.000 2.567 207 S HA 0.603 5.072 4.470 -0.000 0.000 0.270 207 S C -0.643 174.028 174.600 0.118 0.000 1.152 207 S CA -1.112 57.133 58.200 0.076 0.000 0.835 207 S CB 0.810 64.015 63.200 0.008 0.000 1.115 207 S HN 0.465 nan 8.310 nan 0.000 0.459 208 F N 0.890 120.853 119.950 0.023 0.000 2.408 208 F HA 0.817 5.343 4.527 -0.000 0.000 0.325 208 F C -0.018 175.792 175.800 0.017 0.000 1.082 208 F CA -0.551 57.466 58.000 0.027 0.000 1.032 208 F CB 0.733 39.767 39.000 0.057 0.000 1.259 208 F HN 0.792 nan 8.300 nan 0.000 0.503 209 N N 0.000 118.597 118.700 -0.171 0.000 1.763 209 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 209 N CA 0.000 52.876 53.050 -0.291 0.000 0.885 209 N CB 0.000 38.377 38.487 -0.184 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667