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 1ewa_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 175.021 174.900 0.201 0.000 0.946 1 G CA 0.000 45.187 45.100 0.145 0.000 0.502 2 F N 1.152 121.102 119.950 -0.000 0.000 2.065 2 F HA 0.002 4.527 4.527 -0.002 0.000 0.298 2 F C 2.692 178.472 175.800 -0.032 0.000 1.112 2 F CA 2.396 60.331 58.000 -0.110 0.000 1.212 2 F CB 0.159 38.977 39.000 -0.304 0.000 0.975 2 F HN 0.228 nan 8.300 nan 0.000 0.476 3 K N 0.006 120.411 120.400 0.010 0.000 2.097 3 K HA -0.220 4.098 4.320 -0.002 0.000 0.206 3 K C 2.057 178.632 176.600 -0.040 0.000 1.049 3 K CA 1.492 57.738 56.287 -0.068 0.000 0.933 3 K CB -0.701 31.810 32.500 0.018 0.000 0.717 3 K HN 0.351 nan 8.250 nan 0.000 0.442 4 Q N 1.613 121.426 119.800 0.022 0.000 2.119 4 Q HA -0.121 4.217 4.340 -0.002 0.000 0.201 4 Q C 1.225 177.262 176.000 0.063 0.000 0.972 4 Q CA 1.660 57.484 55.803 0.036 0.000 0.847 4 Q CB -0.166 28.598 28.738 0.044 0.000 0.903 4 Q HN 0.157 nan 8.270 nan 0.000 0.433 5 D N -0.111 120.370 120.400 0.135 0.000 2.144 5 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 5 D C 1.813 178.217 176.300 0.174 0.000 0.984 5 D CA 1.205 55.374 54.000 0.282 0.000 0.834 5 D CB -0.161 41.021 40.800 0.637 0.000 0.955 5 D HN 0.371 nan 8.370 nan 0.000 0.465 6 I N 0.972 121.577 120.570 0.058 0.000 2.163 6 I HA -0.291 3.877 4.170 -0.002 0.000 0.243 6 I C 2.429 178.556 176.117 0.016 0.000 1.085 6 I CA 1.174 62.477 61.300 0.004 0.000 1.347 6 I CB -0.235 37.689 38.000 -0.127 0.000 1.044 6 I HN -0.055 nan 8.210 nan 0.000 0.408 7 A N 0.186 123.015 122.820 0.015 0.000 1.933 7 A HA -0.194 4.124 4.320 -0.002 0.000 0.218 7 A C 2.374 179.984 177.584 0.043 0.000 1.175 7 A CA 2.386 54.438 52.037 0.025 0.000 0.628 7 A CB -1.029 17.982 19.000 0.019 0.000 0.814 7 A HN 0.388 nan 8.150 nan 0.000 0.444 8 T N 0.356 114.939 114.554 0.049 0.000 2.708 8 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 8 T C 1.815 176.563 174.700 0.081 0.000 1.037 8 T CA 1.541 63.678 62.100 0.062 0.000 1.146 8 T CB -0.399 68.482 68.868 0.023 0.000 0.865 8 T HN 0.424 nan 8.240 nan 0.000 0.435 9 I N 0.621 121.178 120.570 -0.021 0.000 2.226 9 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 9 I C 2.791 178.964 176.117 0.093 0.000 1.100 9 I CA 1.347 62.585 61.300 -0.103 0.000 1.374 9 I CB -0.345 37.532 38.000 -0.206 0.000 1.057 9 I HN 0.132 nan 8.210 nan 0.000 0.413 10 R N 0.584 121.124 120.500 0.068 0.000 2.120 10 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 10 R C 2.337 178.689 176.300 0.088 0.000 1.123 10 R CA 1.294 57.439 56.100 0.075 0.000 0.975 10 R CB -0.599 29.732 30.300 0.051 0.000 0.866 10 R HN 0.458 nan 8.270 nan 0.000 0.446 11 G N -0.024 108.838 108.800 0.104 0.000 2.471 11 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 11 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 11 G C 0.396 175.358 174.900 0.102 0.000 1.125 11 G CA 0.735 45.892 45.100 0.095 0.000 0.775 11 G HN 0.216 nan 8.290 nan 0.000 0.548 12 D N -1.258 119.239 120.400 0.161 0.000 3.100 12 D HA 0.123 4.762 4.640 -0.002 0.000 0.350 12 D C 1.431 177.805 176.300 0.123 0.000 1.310 12 D CA -0.605 53.449 54.000 0.089 0.000 0.741 12 D CB -0.074 40.728 40.800 0.004 0.000 1.248 12 D HN -0.054 nan 8.370 nan 0.000 0.527 13 L N 0.965 122.255 121.223 0.111 0.000 1.990 13 L HA -0.067 4.271 4.340 -0.002 0.000 0.213 13 L C 2.305 179.165 176.870 -0.017 0.000 1.072 13 L CA 1.945 56.834 54.840 0.080 0.000 0.755 13 L CB -0.338 41.761 42.059 0.065 0.000 0.889 13 L HN 0.136 nan 8.230 nan 0.000 0.432 14 R N -1.133 119.347 120.500 -0.033 0.000 2.096 14 R HA -0.170 4.168 4.340 -0.002 0.000 0.240 14 R C 2.159 178.387 176.300 -0.119 0.000 1.139 14 R CA 2.376 58.434 56.100 -0.071 0.000 0.952 14 R CB -0.875 29.399 30.300 -0.043 0.000 0.854 14 R HN 0.456 nan 8.270 nan 0.000 0.436 15 T N -0.280 114.193 114.554 -0.134 0.000 2.674 15 T HA -0.137 4.212 4.350 -0.002 0.000 0.265 15 T C 1.445 175.995 174.700 -0.250 0.000 1.039 15 T CA 1.692 63.673 62.100 -0.199 0.000 1.150 15 T CB -0.483 68.220 68.868 -0.276 0.000 0.864 15 T HN 0.202 nan 8.240 nan 0.000 0.427 16 Y N 1.554 121.732 120.300 -0.204 0.000 2.165 16 Y HA -0.012 4.537 4.550 -0.002 0.000 0.286 16 Y C 2.730 178.225 175.900 -0.674 0.000 1.155 16 Y CA 0.487 58.379 58.100 -0.346 0.000 1.164 16 Y CB -1.024 37.279 38.460 -0.262 0.000 0.978 16 Y HN 0.205 nan 8.280 nan 0.000 0.513 17 A N -0.233 122.226 122.820 -0.602 0.000 1.902 17 A HA -0.246 4.072 4.320 -0.002 0.000 0.217 17 A C 2.136 179.335 177.584 -0.641 0.000 1.181 17 A CA 1.863 53.194 52.037 -1.177 0.000 0.623 17 A CB -0.632 17.965 19.000 -0.673 0.000 0.818 17 A HN 0.548 nan 8.150 nan 0.000 0.443 18 Q N -0.640 118.970 119.800 -0.318 0.000 2.049 18 Q HA -0.149 4.189 4.340 -0.002 0.000 0.198 18 Q C 1.487 177.462 176.000 -0.042 0.000 0.971 18 Q CA 1.346 57.102 55.803 -0.079 0.000 0.833 18 Q CB -0.224 28.543 28.738 0.047 0.000 0.896 18 Q HN 0.575 nan 8.270 nan 0.000 0.434 19 D N 0.690 120.994 120.400 -0.159 0.000 2.144 19 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 19 D C 1.830 177.959 176.300 -0.286 0.000 0.984 19 D CA 0.980 54.884 54.000 -0.160 0.000 0.834 19 D CB -0.045 40.678 40.800 -0.129 0.000 0.955 19 D HN 0.236 nan 8.370 nan 0.000 0.465 20 I N -0.222 120.052 120.570 -0.494 0.000 2.333 20 I HA -0.191 3.977 4.170 -0.002 0.000 0.246 20 I C 2.116 178.198 176.117 -0.058 0.000 1.106 20 I CA 0.398 61.431 61.300 -0.444 0.000 1.411 20 I CB -0.103 37.588 38.000 -0.515 0.000 1.082 20 I HN -0.127 nan 8.210 nan 0.000 0.420 21 F N 1.489 121.401 119.950 -0.062 0.000 2.216 21 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 21 F C 2.134 178.048 175.800 0.189 0.000 1.085 21 F CA 1.509 59.600 58.000 0.150 0.000 1.326 21 F CB -0.161 38.880 39.000 0.068 0.000 1.027 21 F HN -0.089 nan 8.300 nan 0.000 0.497 22 L N -0.629 120.645 121.223 0.084 0.000 2.056 22 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 22 L C 2.763 179.588 176.870 -0.074 0.000 1.078 22 L CA 1.064 55.898 54.840 -0.009 0.000 0.749 22 L CB -1.147 40.918 42.059 0.009 0.000 0.901 22 L HN 0.181 nan 8.230 nan 0.000 0.433 23 A N -0.001 122.804 122.820 -0.024 0.000 1.933 23 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 23 A C 2.146 179.742 177.584 0.020 0.000 1.175 23 A CA 1.589 53.634 52.037 0.013 0.000 0.628 23 A CB -0.755 18.291 19.000 0.077 0.000 0.814 23 A HN 0.416 nan 8.150 nan 0.000 0.444 24 F N 0.782 120.644 119.950 -0.147 0.000 2.075 24 F HA -0.114 4.412 4.527 -0.002 0.000 0.297 24 F C 1.869 177.582 175.800 -0.145 0.000 1.113 24 F CA 1.692 59.621 58.000 -0.120 0.000 1.218 24 F CB -0.609 38.242 39.000 -0.248 0.000 0.984 24 F HN 0.130 nan 8.300 nan 0.000 0.472 25 L N 0.334 121.178 121.223 -0.632 0.000 2.131 25 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 25 L C 2.085 178.761 176.870 -0.323 0.000 1.092 25 L CA 1.275 55.748 54.840 -0.612 0.000 0.759 25 L CB -0.850 40.926 42.059 -0.471 0.000 0.903 25 L HN 0.230 nan 8.230 nan 0.000 0.435 26 N N -0.028 118.533 118.700 -0.231 0.000 2.409 26 N HA -0.131 4.608 4.740 -0.002 0.000 0.179 26 N C 1.740 177.134 175.510 -0.194 0.000 1.032 26 N CA 0.816 53.765 53.050 -0.168 0.000 0.898 26 N CB 0.109 38.524 38.487 -0.120 0.000 0.971 26 N HN 0.359 nan 8.380 nan 0.000 0.441 27 K N -0.230 120.015 120.400 -0.258 0.000 2.186 27 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 27 K C -0.339 175.879 176.600 -0.638 0.000 1.052 27 K CA 0.741 56.768 56.287 -0.433 0.000 0.965 27 K CB 0.243 32.448 32.500 -0.492 0.000 0.746 27 K HN 0.035 nan 8.250 nan 0.000 0.457 28 Y N 0.178 120.360 120.300 -0.197 0.000 2.748 28 Y HA 0.292 4.840 4.550 -0.002 0.000 0.359 28 Y C -2.192 173.576 175.900 -0.221 0.000 1.030 28 Y CA -2.598 55.387 58.100 -0.191 0.000 1.169 28 Y CB 1.485 39.812 38.460 -0.221 0.000 1.127 28 Y HN 0.087 nan 8.280 nan 0.000 0.644 29 P HA -0.171 nan 4.420 nan 0.000 0.217 29 P C 0.722 178.023 177.300 0.001 0.000 1.148 29 P CA 1.719 64.794 63.100 -0.042 0.000 0.828 29 P CB 0.459 32.139 31.700 -0.033 0.000 0.783 30 D N -0.976 119.445 120.400 0.034 0.000 2.218 30 D HA -0.143 4.496 4.640 -0.002 0.000 0.204 30 D C 1.786 178.125 176.300 0.064 0.000 0.976 30 D CA 0.820 54.844 54.000 0.039 0.000 0.853 30 D CB -0.453 40.383 40.800 0.060 0.000 0.939 30 D HN 0.219 nan 8.370 nan 0.000 0.481 31 E N 0.222 120.483 120.200 0.102 0.000 2.338 31 E HA -0.128 4.221 4.350 -0.002 0.000 0.197 31 E C 1.789 178.640 176.600 0.418 0.000 1.007 31 E CA 0.233 56.794 56.400 0.269 0.000 0.849 31 E CB -0.080 29.617 29.700 -0.004 0.000 0.774 31 E HN 0.321 nan 8.360 nan 0.000 0.506 32 R N 1.060 121.708 120.500 0.247 0.000 2.280 32 R HA -0.016 4.323 4.340 -0.002 0.000 0.207 32 R C 1.893 178.370 176.300 0.295 0.000 1.043 32 R CA 0.381 56.708 56.100 0.379 0.000 1.006 32 R CB 0.087 30.511 30.300 0.207 0.000 0.885 32 R HN 0.028 nan 8.270 nan 0.000 0.467 33 R N -1.140 119.401 120.500 0.069 0.000 2.189 33 R HA -0.119 4.219 4.340 -0.002 0.000 0.223 33 R C 1.068 177.227 176.300 -0.235 0.000 1.092 33 R CA 1.092 57.110 56.100 -0.136 0.000 0.989 33 R CB -0.041 30.078 30.300 -0.303 0.000 0.876 33 R HN 0.313 nan 8.270 nan 0.000 0.457 34 Y N -0.923 119.371 120.300 -0.010 0.000 2.519 34 Y HA 0.047 4.596 4.550 -0.002 0.000 0.287 34 Y C 0.172 175.772 175.900 -0.500 0.000 1.128 34 Y CA 0.258 58.187 58.100 -0.285 0.000 1.282 34 Y CB 0.294 38.487 38.460 -0.444 0.000 1.027 34 Y HN -0.137 nan 8.280 nan 0.000 0.551 35 F N 1.735 121.758 119.950 0.123 0.000 2.359 35 F HA 0.292 4.818 4.527 -0.002 0.000 0.370 35 F C 1.172 176.853 175.800 -0.198 0.000 1.077 35 F CA -1.681 56.243 58.000 -0.127 0.000 1.136 35 F CB 0.674 39.539 39.000 -0.225 0.000 1.387 35 F HN -0.183 nan 8.300 nan 0.000 0.468 36 K N 1.542 121.917 120.400 -0.040 0.000 2.015 36 K HA -0.306 4.012 4.320 -0.002 0.000 0.220 36 K C 0.778 177.378 176.600 -0.000 0.000 1.055 36 K CA 2.462 58.736 56.287 -0.022 0.000 0.951 36 K CB -1.098 31.387 32.500 -0.026 0.000 0.725 36 K HN 0.590 nan 8.250 nan 0.000 0.449 37 N N -0.119 118.555 118.700 -0.044 0.000 2.501 37 N HA -0.077 4.661 4.740 -0.002 0.000 0.195 37 N C 0.539 176.222 175.510 0.288 0.000 1.213 37 N CA 0.457 53.551 53.050 0.073 0.000 0.864 37 N CB -0.213 38.325 38.487 0.084 0.000 0.999 37 N HN 0.233 nan 8.380 nan 0.000 0.454 38 Y N -0.335 120.056 120.300 0.152 0.000 2.458 38 Y HA 0.348 4.897 4.550 -0.002 0.000 0.254 38 Y C 0.737 176.672 175.900 0.058 0.000 1.120 38 Y CA -1.335 56.833 58.100 0.113 0.000 1.282 38 Y CB -0.261 38.318 38.460 0.198 0.000 1.109 38 Y HN -0.092 nan 8.280 nan 0.000 0.526 39 V N 0.538 120.576 119.914 0.206 0.000 2.843 39 V HA 0.316 4.435 4.120 -0.002 0.000 0.305 39 V C 1.383 177.517 176.094 0.066 0.000 1.065 39 V CA 0.811 63.178 62.300 0.111 0.000 1.116 39 V CB 0.387 32.255 31.823 0.076 0.000 0.968 39 V HN 0.646 nan 8.190 nan 0.000 0.487 40 G N 3.275 112.095 108.800 0.033 0.000 2.179 40 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.257 40 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.257 40 G C 0.032 174.930 174.900 -0.003 0.000 1.010 40 G CA 0.545 45.651 45.100 0.011 0.000 0.736 40 G HN 0.669 nan 8.290 nan 0.000 0.513 41 K N 0.293 120.686 120.400 -0.013 0.000 2.318 41 K HA 0.622 4.941 4.320 -0.002 0.000 0.249 41 K C 0.588 177.137 176.600 -0.085 0.000 0.942 41 K CA -0.139 56.118 56.287 -0.049 0.000 0.808 41 K CB 1.823 34.287 32.500 -0.060 0.000 1.189 41 K HN 0.327 nan 8.250 nan 0.000 0.428 42 S N 0.393 116.037 115.700 -0.094 0.000 2.645 42 S HA 0.111 4.579 4.470 -0.002 0.000 0.266 42 S C 0.455 174.960 174.600 -0.159 0.000 1.258 42 S CA -0.435 57.703 58.200 -0.104 0.000 0.990 42 S CB 0.792 63.944 63.200 -0.081 0.000 0.967 42 S HN 0.509 nan 8.310 nan 0.000 0.556 43 D N 0.573 120.881 120.400 -0.154 0.000 2.104 43 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 43 D C 2.089 178.265 176.300 -0.207 0.000 0.994 43 D CA 1.377 55.259 54.000 -0.197 0.000 0.830 43 D CB -0.267 40.454 40.800 -0.132 0.000 0.959 43 D HN 0.498 nan 8.370 nan 0.000 0.452 44 Q N 0.493 120.209 119.800 -0.140 0.000 2.170 44 Q HA -0.124 4.215 4.340 -0.002 0.000 0.203 44 Q C 2.045 177.965 176.000 -0.133 0.000 0.976 44 Q CA 0.924 56.657 55.803 -0.117 0.000 0.858 44 Q CB -0.192 28.499 28.738 -0.079 0.000 0.907 44 Q HN 0.557 nan 8.270 nan 0.000 0.433 45 E N 0.271 120.385 120.200 -0.144 0.000 2.072 45 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 45 E C 2.204 178.682 176.600 -0.203 0.000 0.985 45 E CA 0.528 56.848 56.400 -0.133 0.000 0.801 45 E CB -0.061 29.576 29.700 -0.105 0.000 0.750 45 E HN 0.253 nan 8.360 nan 0.000 0.452 46 L N 1.016 122.025 121.223 -0.356 0.000 2.083 46 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 46 L C 2.271 178.787 176.870 -0.590 0.000 1.083 46 L CA 1.222 55.658 54.840 -0.674 0.000 0.752 46 L CB -0.305 41.026 42.059 -1.213 0.000 0.899 46 L HN 0.037 nan 8.230 nan 0.000 0.433 47 K N -0.680 119.497 120.400 -0.372 0.000 2.362 47 K HA -0.050 4.268 4.320 -0.002 0.000 0.200 47 K C 1.900 178.482 176.600 -0.030 0.000 1.046 47 K CA 0.825 57.049 56.287 -0.106 0.000 0.952 47 K CB 0.032 32.488 32.500 -0.072 0.000 0.753 47 K HN 0.141 nan 8.250 nan 0.000 0.466 48 S N 0.407 116.069 115.700 -0.064 0.000 2.535 48 S HA 0.184 4.653 4.470 -0.002 0.000 0.214 48 S C 0.469 175.067 174.600 -0.002 0.000 0.980 48 S CA -0.009 58.176 58.200 -0.026 0.000 0.907 48 S CB 0.197 63.375 63.200 -0.036 0.000 0.790 48 S HN 0.206 nan 8.310 nan 0.000 0.510 49 M N 1.483 121.085 119.600 0.003 0.000 2.143 49 M HA 0.251 4.730 4.480 -0.002 0.000 0.348 49 M C 1.309 177.660 176.300 0.085 0.000 1.375 49 M CA -0.433 54.895 55.300 0.047 0.000 1.124 49 M CB 1.108 33.749 32.600 0.068 0.000 1.669 49 M HN 0.232 nan 8.290 nan 0.000 0.469 50 A N 4.105 126.957 122.820 0.054 0.000 1.908 50 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 50 A C 2.091 179.695 177.584 0.034 0.000 1.181 50 A CA 1.752 53.816 52.037 0.045 0.000 0.627 50 A CB -0.366 18.652 19.000 0.030 0.000 0.818 50 A HN 0.895 nan 8.150 nan 0.000 0.445 51 K N -1.697 118.710 120.400 0.012 0.000 2.147 51 K HA -0.154 4.165 4.320 -0.002 0.000 0.205 51 K C 1.737 178.277 176.600 -0.100 0.000 1.049 51 K CA 1.511 57.723 56.287 -0.125 0.000 0.936 51 K CB -0.292 32.132 32.500 -0.127 0.000 0.722 51 K HN 0.452 nan 8.250 nan 0.000 0.446 52 F N 0.659 120.572 119.950 -0.062 0.000 2.075 52 F HA -0.054 4.472 4.527 -0.002 0.000 0.297 52 F C 1.988 177.753 175.800 -0.059 0.000 1.113 52 F CA 2.030 59.985 58.000 -0.076 0.000 1.218 52 F CB -0.795 38.086 39.000 -0.198 0.000 0.984 52 F HN 0.050 nan 8.300 nan 0.000 0.472 53 G N -0.322 108.494 108.800 0.025 0.000 2.418 53 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 53 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 53 G C 1.326 176.184 174.900 -0.070 0.000 1.158 53 G CA 1.053 46.116 45.100 -0.062 0.000 0.771 53 G HN 0.337 nan 8.290 nan 0.000 0.545 54 D N 0.020 120.421 120.400 0.001 0.000 2.117 54 D HA -0.054 4.584 4.640 -0.002 0.000 0.197 54 D C 2.129 178.524 176.300 0.158 0.000 0.987 54 D CA 0.903 54.952 54.000 0.081 0.000 0.829 54 D CB -0.433 40.445 40.800 0.131 0.000 0.961 54 D HN 0.540 nan 8.370 nan 0.000 0.460 55 H N -0.411 118.619 119.070 -0.068 0.000 2.403 55 H HA -0.037 4.518 4.556 -0.002 0.000 0.298 55 H C 2.229 177.462 175.328 -0.158 0.000 1.059 55 H CA 1.416 57.418 56.048 -0.077 0.000 1.363 55 H CB 0.239 29.990 29.762 -0.018 0.000 1.410 55 H HN 0.207 nan 8.280 nan 0.000 0.528 56 T N -0.715 113.727 114.554 -0.187 0.000 2.821 56 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 56 T C 1.852 176.560 174.700 0.012 0.000 1.046 56 T CA 1.417 63.375 62.100 -0.237 0.000 1.139 56 T CB -0.117 68.431 68.868 -0.534 0.000 0.871 56 T HN 0.442 nan 8.240 nan 0.000 0.454 57 E N 1.365 121.550 120.200 -0.026 0.000 2.051 57 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 57 E C 2.271 178.921 176.600 0.082 0.000 0.991 57 E CA 1.032 57.455 56.400 0.039 0.000 0.799 57 E CB -0.123 29.582 29.700 0.008 0.000 0.748 57 E HN 0.532 nan 8.360 nan 0.000 0.449 58 K N 0.043 120.468 120.400 0.043 0.000 2.097 58 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 58 K C 2.147 178.758 176.600 0.018 0.000 1.049 58 K CA 1.231 57.530 56.287 0.021 0.000 0.933 58 K CB 0.020 32.506 32.500 -0.022 0.000 0.717 58 K HN 0.067 nan 8.250 nan 0.000 0.442 59 V N 0.623 120.545 119.914 0.012 0.000 2.343 59 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 59 V C 1.855 177.880 176.094 -0.115 0.000 1.051 59 V CA 1.745 64.013 62.300 -0.052 0.000 1.036 59 V CB -0.440 31.319 31.823 -0.107 0.000 0.654 59 V HN 0.190 nan 8.190 nan 0.000 0.451 60 F N 0.207 120.129 119.950 -0.047 0.000 2.367 60 F HA -0.021 4.505 4.527 -0.002 0.000 0.298 60 F C 2.314 178.112 175.800 -0.002 0.000 1.094 60 F CA 0.838 58.818 58.000 -0.033 0.000 1.409 60 F CB -0.355 38.606 39.000 -0.065 0.000 1.064 60 F HN 0.173 nan 8.300 nan 0.000 0.528 61 N N 0.388 119.169 118.700 0.135 0.000 2.084 61 N HA -0.167 4.572 4.740 -0.002 0.000 0.190 61 N C 1.909 177.456 175.510 0.063 0.000 1.030 61 N CA 1.080 54.182 53.050 0.087 0.000 0.849 61 N CB -0.674 37.849 38.487 0.059 0.000 1.012 61 N HN 0.210 nan 8.380 nan 0.000 0.423 62 L N 0.895 122.144 121.223 0.043 0.000 2.109 62 L HA 0.077 4.416 4.340 -0.002 0.000 0.207 62 L C 2.215 179.127 176.870 0.071 0.000 1.086 62 L CA 1.273 56.142 54.840 0.048 0.000 0.760 62 L CB -0.598 41.485 42.059 0.040 0.000 0.910 62 L HN 0.155 nan 8.230 nan 0.000 0.437 63 M N -1.663 117.959 119.600 0.036 0.000 2.108 63 M HA -0.244 4.235 4.480 -0.002 0.000 0.261 63 M C 1.954 178.344 176.300 0.151 0.000 1.066 63 M CA 1.717 57.071 55.300 0.090 0.000 1.107 63 M CB -0.013 32.522 32.600 -0.108 0.000 1.356 63 M HN 0.278 nan 8.290 nan 0.000 0.406 64 M N -0.005 119.658 119.600 0.104 0.000 2.229 64 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 64 M C 1.727 178.063 176.300 0.060 0.000 1.063 64 M CA 1.577 56.931 55.300 0.090 0.000 1.114 64 M CB -1.294 31.355 32.600 0.080 0.000 1.387 64 M HN 0.354 nan 8.290 nan 0.000 0.420 65 E N -0.257 119.985 120.200 0.071 0.000 2.072 65 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 65 E C 2.148 178.798 176.600 0.083 0.000 0.985 65 E CA 1.044 57.480 56.400 0.061 0.000 0.801 65 E CB -0.015 29.718 29.700 0.056 0.000 0.750 65 E HN 0.253 nan 8.360 nan 0.000 0.452 66 V N 1.502 121.497 119.914 0.135 0.000 2.343 66 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 66 V C 2.346 178.573 176.094 0.222 0.000 1.051 66 V CA 1.870 64.292 62.300 0.203 0.000 1.036 66 V CB -0.681 31.321 31.823 0.297 0.000 0.654 66 V HN 0.300 nan 8.190 nan 0.000 0.451 67 A N -0.291 122.597 122.820 0.115 0.000 1.930 67 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 67 A C 2.079 179.633 177.584 -0.050 0.000 1.175 67 A CA 1.948 53.875 52.037 -0.185 0.000 0.627 67 A CB -0.610 18.104 19.000 -0.477 0.000 0.815 67 A HN 0.526 nan 8.150 nan 0.000 0.443 68 D N -0.775 119.604 120.400 -0.034 0.000 2.178 68 D HA -0.091 4.548 4.640 -0.002 0.000 0.202 68 D C 2.042 178.362 176.300 0.033 0.000 0.974 68 D CA 0.906 54.896 54.000 -0.016 0.000 0.841 68 D CB -0.116 40.679 40.800 -0.009 0.000 0.953 68 D HN 0.367 nan 8.370 nan 0.000 0.478 69 R N -0.347 120.187 120.500 0.057 0.000 2.275 69 R HA 0.290 4.629 4.340 -0.002 0.000 0.199 69 R C 0.500 176.844 176.300 0.073 0.000 0.989 69 R CA 0.246 56.382 56.100 0.061 0.000 1.016 69 R CB 0.132 30.470 30.300 0.063 0.000 0.918 69 R HN 0.038 nan 8.270 nan 0.000 0.473 70 A N -0.055 122.829 122.820 0.106 0.000 2.366 70 A HA 0.275 4.593 4.320 -0.002 0.000 0.249 70 A C -0.328 177.288 177.584 0.054 0.000 1.084 70 A CA 0.184 52.285 52.037 0.107 0.000 0.794 70 A CB 0.620 19.730 19.000 0.184 0.000 1.034 70 A HN 0.161 nan 8.150 nan 0.000 0.491 71 T N 1.579 116.143 114.554 0.017 0.000 2.786 71 T HA 0.425 4.774 4.350 -0.002 0.000 0.283 71 T C -0.431 174.237 174.700 -0.054 0.000 0.992 71 T CA 0.131 62.224 62.100 -0.011 0.000 0.954 71 T CB 0.721 69.583 68.868 -0.011 0.000 0.934 71 T HN 0.753 nan 8.240 nan 0.000 0.440 72 D N 1.484 121.833 120.400 -0.085 0.000 2.772 72 D HA -0.199 4.440 4.640 -0.002 0.000 0.233 72 D C 0.523 176.689 176.300 -0.223 0.000 1.143 72 D CA 0.769 54.685 54.000 -0.141 0.000 0.700 72 D CB -1.171 39.573 40.800 -0.094 0.000 1.076 72 D HN 0.976 nan 8.370 nan 0.000 0.430 73 C N -2.448 116.649 119.300 -0.339 0.000 4.392 73 C HA -0.219 4.240 4.460 -0.002 0.000 0.280 73 C C 0.740 175.697 174.990 -0.055 0.000 1.381 73 C CA 0.405 59.192 59.018 -0.385 0.000 1.871 73 C CB -2.214 25.212 27.740 -0.523 0.000 1.323 73 C HN 0.392 nan 8.230 nan 0.000 0.772 74 V N 2.675 122.567 119.914 -0.037 0.000 2.357 74 V HA 0.450 4.568 4.120 -0.002 0.000 0.284 74 V C -1.305 174.810 176.094 0.035 0.000 1.018 74 V CA -1.046 61.237 62.300 -0.028 0.000 0.841 74 V CB 1.685 33.474 31.823 -0.057 0.000 0.991 74 V HN 0.179 nan 8.190 nan 0.000 0.437 75 P HA 0.198 nan 4.420 nan 0.000 0.272 75 P C -0.303 177.011 177.300 0.022 0.000 1.230 75 P CA -0.312 62.841 63.100 0.087 0.000 0.788 75 P CB 1.190 32.915 31.700 0.043 0.000 0.949 76 L N 1.458 122.704 121.223 0.038 0.000 2.456 76 L HA 0.068 4.407 4.340 -0.002 0.000 0.272 76 L C 2.082 178.947 176.870 -0.009 0.000 1.189 76 L CA -0.282 54.566 54.840 0.013 0.000 0.846 76 L CB 0.226 42.299 42.059 0.023 0.000 1.111 76 L HN 0.463 nan 8.230 nan 0.000 0.475 77 A N 1.904 124.712 122.820 -0.020 0.000 1.940 77 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 77 A C 2.339 179.907 177.584 -0.026 0.000 1.176 77 A CA 1.997 54.014 52.037 -0.032 0.000 0.631 77 A CB -0.652 18.330 19.000 -0.031 0.000 0.814 77 A HN 0.914 nan 8.150 nan 0.000 0.446 78 S N 0.017 115.709 115.700 -0.013 0.000 2.382 78 S HA -0.196 4.272 4.470 -0.002 0.000 0.228 78 S C 1.460 176.059 174.600 -0.003 0.000 1.027 78 S CA 1.464 59.659 58.200 -0.008 0.000 0.991 78 S CB -0.500 62.699 63.200 -0.001 0.000 0.823 78 S HN 0.519 nan 8.310 nan 0.000 0.469 79 D N 2.206 122.610 120.400 0.007 0.000 2.144 79 D HA 0.114 4.752 4.640 -0.002 0.000 0.200 79 D C 2.284 178.582 176.300 -0.002 0.000 0.978 79 D CA 1.332 55.344 54.000 0.021 0.000 0.833 79 D CB -0.594 40.237 40.800 0.052 0.000 0.961 79 D HN 0.548 nan 8.370 nan 0.000 0.470 80 A N 1.030 123.829 122.820 -0.036 0.000 1.898 80 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 80 A C 2.032 179.575 177.584 -0.069 0.000 1.181 80 A CA 1.142 53.127 52.037 -0.086 0.000 0.620 80 A CB -0.505 18.427 19.000 -0.115 0.000 0.819 80 A HN 0.167 nan 8.150 nan 0.000 0.442 81 N N -0.457 118.217 118.700 -0.044 0.000 2.120 81 N HA -0.128 4.610 4.740 -0.002 0.000 0.188 81 N C 1.731 177.233 175.510 -0.015 0.000 1.024 81 N CA 1.971 55.001 53.050 -0.032 0.000 0.852 81 N CB -0.328 38.144 38.487 -0.025 0.000 1.003 81 N HN 0.481 nan 8.380 nan 0.000 0.424 82 T N 2.220 116.772 114.554 -0.003 0.000 2.708 82 T HA -0.057 4.292 4.350 -0.002 0.000 0.266 82 T C 2.148 176.869 174.700 0.034 0.000 1.037 82 T CA 0.726 62.831 62.100 0.009 0.000 1.146 82 T CB -0.231 68.646 68.868 0.014 0.000 0.865 82 T HN 0.167 nan 8.240 nan 0.000 0.435 83 L N 0.691 121.949 121.223 0.059 0.000 2.131 83 L HA -0.074 4.264 4.340 -0.002 0.000 0.210 83 L C 2.562 179.560 176.870 0.214 0.000 1.092 83 L CA 0.809 55.753 54.840 0.174 0.000 0.759 83 L CB -0.559 41.556 42.059 0.093 0.000 0.903 83 L HN 0.168 nan 8.230 nan 0.000 0.435 84 V N -0.828 119.117 119.914 0.052 0.000 2.488 84 V HA -0.200 3.918 4.120 -0.002 0.000 0.246 84 V C 2.201 178.328 176.094 0.054 0.000 1.046 84 V CA 1.355 63.677 62.300 0.036 0.000 1.053 84 V CB -0.370 31.431 31.823 -0.036 0.000 0.679 84 V HN 0.488 nan 8.190 nan 0.000 0.458 85 Q N -0.740 119.076 119.800 0.026 0.000 2.389 85 Q HA 0.137 4.476 4.340 -0.002 0.000 0.204 85 Q C 0.736 176.731 176.000 -0.008 0.000 0.944 85 Q CA 0.171 55.978 55.803 0.008 0.000 0.908 85 Q CB -0.004 28.731 28.738 -0.005 0.000 1.002 85 Q HN 0.520 nan 8.270 nan 0.000 0.493 86 M N 1.501 121.086 119.600 -0.025 0.000 2.284 86 M HA -0.076 4.403 4.480 -0.002 0.000 0.351 86 M C 1.280 177.517 176.300 -0.105 0.000 1.443 86 M CA 0.486 55.713 55.300 -0.122 0.000 1.031 86 M CB 0.446 32.856 32.600 -0.317 0.000 1.893 86 M HN 0.007 nan 8.290 nan 0.000 0.456 87 K N 2.521 122.868 120.400 -0.089 0.000 2.152 87 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 87 K C 1.253 177.819 176.600 -0.057 0.000 1.048 87 K CA 1.787 58.042 56.287 -0.053 0.000 0.933 87 K CB 0.194 32.667 32.500 -0.045 0.000 0.721 87 K HN 0.641 nan 8.250 nan 0.000 0.447 88 Q N -0.864 118.855 119.800 -0.135 0.000 2.541 88 Q HA -0.077 4.262 4.340 -0.002 0.000 0.215 88 Q C 0.360 176.383 176.000 0.039 0.000 0.977 88 Q CA 1.039 56.777 55.803 -0.108 0.000 0.934 88 Q CB 0.117 28.744 28.738 -0.186 0.000 0.988 88 Q HN 0.559 nan 8.270 nan 0.000 0.521 89 H N -2.063 117.000 119.070 -0.012 0.000 2.923 89 H HA 0.144 4.699 4.556 -0.003 0.000 0.268 89 H C 1.557 176.892 175.328 0.012 0.000 1.148 89 H CA 0.273 56.325 56.048 0.007 0.000 1.146 89 H CB 0.816 30.631 29.762 0.088 0.000 1.607 89 H HN 0.264 nan 8.280 nan 0.000 0.566 90 S N 0.172 115.938 115.700 0.110 0.000 2.440 90 S HA -0.169 4.300 4.470 -0.002 0.000 0.238 90 S C 1.873 176.511 174.600 0.062 0.000 1.010 90 S CA 1.401 59.642 58.200 0.068 0.000 0.972 90 S CB -0.061 63.162 63.200 0.039 0.000 0.774 90 S HN 0.218 nan 8.310 nan 0.000 0.501 91 S N 0.085 115.823 115.700 0.064 0.000 2.572 91 S HA 0.460 4.928 4.470 -0.002 0.000 0.228 91 S C 0.174 174.802 174.600 0.047 0.000 0.963 91 S CA -0.773 57.471 58.200 0.074 0.000 0.939 91 S CB -0.497 62.775 63.200 0.121 0.000 0.804 91 S HN 0.455 nan 8.310 nan 0.000 0.480 92 L N 1.648 122.872 121.223 0.001 0.000 2.358 92 L HA 0.615 4.954 4.340 -0.002 0.000 0.268 92 L C 0.598 177.490 176.870 0.037 0.000 1.032 92 L CA -0.752 54.053 54.840 -0.057 0.000 0.805 92 L CB 1.796 43.788 42.059 -0.111 0.000 1.253 92 L HN 0.194 nan 8.230 nan 0.000 0.452 93 T N -4.616 109.967 114.554 0.048 0.000 2.888 93 T HA 0.221 4.569 4.350 -0.002 0.000 0.288 93 T C 0.861 175.637 174.700 0.126 0.000 1.063 93 T CA 0.027 62.166 62.100 0.066 0.000 1.010 93 T CB 1.518 70.416 68.868 0.051 0.000 1.214 93 T HN 0.730 nan 8.240 nan 0.000 0.533 94 T N -2.167 112.429 114.554 0.071 0.000 2.977 94 T HA 0.081 4.429 4.350 -0.002 0.000 0.271 94 T C 2.185 176.958 174.700 0.120 0.000 1.105 94 T CA 1.261 63.407 62.100 0.077 0.000 1.116 94 T CB -1.114 67.737 68.868 -0.027 0.000 0.878 94 T HN 0.882 nan 8.240 nan 0.000 0.509 95 G N 1.882 110.730 108.800 0.080 0.000 2.418 95 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 95 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 95 G C 1.507 176.434 174.900 0.046 0.000 1.158 95 G CA 0.815 45.947 45.100 0.053 0.000 0.771 95 G HN 0.602 nan 8.290 nan 0.000 0.545 96 N N 0.371 119.096 118.700 0.042 0.000 2.104 96 N HA -0.078 4.661 4.740 -0.002 0.000 0.190 96 N C 1.795 177.248 175.510 -0.095 0.000 1.024 96 N CA 1.275 54.299 53.050 -0.044 0.000 0.853 96 N CB -0.389 37.966 38.487 -0.220 0.000 1.008 96 N HN 0.390 nan 8.380 nan 0.000 0.424 97 F N 0.969 120.888 119.950 -0.052 0.000 2.186 97 F HA -0.040 4.486 4.527 -0.002 0.000 0.299 97 F C 2.460 178.326 175.800 0.110 0.000 1.090 97 F CA 0.871 58.872 58.000 0.002 0.000 1.307 97 F CB -0.224 38.766 39.000 -0.017 0.000 1.019 97 F HN 0.105 nan 8.300 nan 0.000 0.489 98 E N 0.840 121.172 120.200 0.221 0.000 2.058 98 E HA -0.245 4.103 4.350 -0.002 0.000 0.194 98 E C 2.048 178.733 176.600 0.143 0.000 0.997 98 E CA 1.475 57.969 56.400 0.157 0.000 0.801 98 E CB -0.006 29.739 29.700 0.075 0.000 0.746 98 E HN 0.352 nan 8.360 nan 0.000 0.450 99 K N 0.168 120.577 120.400 0.014 0.000 2.057 99 K HA -0.171 4.147 4.320 -0.002 0.000 0.207 99 K C 2.250 178.921 176.600 0.118 0.000 1.049 99 K CA 1.109 57.326 56.287 -0.117 0.000 0.931 99 K CB -0.243 31.920 32.500 -0.562 0.000 0.714 99 K HN 0.132 nan 8.250 nan 0.000 0.440 100 L N 0.506 121.654 121.223 -0.126 0.000 2.042 100 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 100 L C 1.828 178.561 176.870 -0.228 0.000 1.076 100 L CA 1.749 56.257 54.840 -0.554 0.000 0.749 100 L CB -0.425 41.128 42.059 -0.844 0.000 0.893 100 L HN 0.038 nan 8.230 nan 0.000 0.432 101 F N -1.723 118.225 119.950 -0.003 0.000 2.325 101 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 101 F C 2.318 178.204 175.800 0.144 0.000 1.090 101 F CA 1.121 59.179 58.000 0.095 0.000 1.392 101 F CB -0.668 38.404 39.000 0.119 0.000 1.053 101 F HN -0.132 nan 8.300 nan 0.000 0.521 102 V N -0.091 120.012 119.914 0.315 0.000 2.295 102 V HA -0.319 3.800 4.120 -0.002 0.000 0.246 102 V C 2.572 178.827 176.094 0.269 0.000 1.049 102 V CA 1.871 64.346 62.300 0.291 0.000 1.024 102 V CB -1.238 30.784 31.823 0.332 0.000 0.648 102 V HN 0.348 nan 8.190 nan 0.000 0.447 103 A N -0.284 122.719 122.820 0.306 0.000 1.902 103 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 103 A C 2.150 179.833 177.584 0.165 0.000 1.181 103 A CA 1.971 54.162 52.037 0.258 0.000 0.623 103 A CB -0.585 18.633 19.000 0.364 0.000 0.818 103 A HN 0.429 nan 8.150 nan 0.000 0.443 104 L N 0.025 121.296 121.223 0.080 0.000 2.046 104 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 104 L C 2.396 179.306 176.870 0.066 0.000 1.077 104 L CA 1.909 56.749 54.840 -0.000 0.000 0.747 104 L CB -0.806 41.156 42.059 -0.163 0.000 0.896 104 L HN 0.157 nan 8.230 nan 0.000 0.432 105 V N -0.284 119.721 119.914 0.152 0.000 2.358 105 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 105 V C 2.563 178.740 176.094 0.139 0.000 1.047 105 V CA 1.851 64.255 62.300 0.174 0.000 1.035 105 V CB -0.536 31.430 31.823 0.239 0.000 0.658 105 V HN 0.489 nan 8.190 nan 0.000 0.452 106 E N -0.967 119.321 120.200 0.147 0.000 2.077 106 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 106 E C 2.095 178.758 176.600 0.104 0.000 0.989 106 E CA 1.712 58.183 56.400 0.118 0.000 0.800 106 E CB -0.244 29.527 29.700 0.117 0.000 0.746 106 E HN 0.757 nan 8.360 nan 0.000 0.452 107 Y N 1.057 121.362 120.300 0.009 0.000 2.128 107 Y HA -0.262 4.287 4.550 -0.002 0.000 0.284 107 Y C 2.138 178.031 175.900 -0.011 0.000 1.154 107 Y CA 1.801 59.894 58.100 -0.011 0.000 1.149 107 Y CB -0.131 38.299 38.460 -0.050 0.000 0.976 107 Y HN -0.033 nan 8.280 nan 0.000 0.505 108 M N -0.284 119.303 119.600 -0.022 0.000 2.117 108 M HA -0.228 4.250 4.480 -0.002 0.000 0.262 108 M C 2.246 178.578 176.300 0.053 0.000 1.065 108 M CA 1.911 57.168 55.300 -0.072 0.000 1.114 108 M CB -0.355 32.148 32.600 -0.161 0.000 1.361 108 M HN 0.177 nan 8.290 nan 0.000 0.408 109 R N 0.155 120.686 120.500 0.051 0.000 2.092 109 R HA -0.045 4.293 4.340 -0.002 0.000 0.231 109 R C 2.314 178.622 176.300 0.013 0.000 1.119 109 R CA 1.406 57.543 56.100 0.062 0.000 0.970 109 R CB -0.450 29.893 30.300 0.071 0.000 0.864 109 R HN 0.372 nan 8.270 nan 0.000 0.440 110 A N 1.151 123.946 122.820 -0.042 0.000 2.016 110 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 110 A C 1.365 178.884 177.584 -0.109 0.000 1.162 110 A CA 0.739 52.734 52.037 -0.069 0.000 0.662 110 A CB -0.267 18.686 19.000 -0.078 0.000 0.812 110 A HN 0.398 nan 8.150 nan 0.000 0.450 111 S N -1.253 114.339 115.700 -0.179 0.000 2.634 111 S HA 0.399 4.868 4.470 -0.002 0.000 0.254 111 S C 1.178 175.758 174.600 -0.033 0.000 1.299 111 S CA 0.088 58.201 58.200 -0.145 0.000 0.974 111 S CB 0.773 63.884 63.200 -0.149 0.000 1.001 111 S HN 0.579 nan 8.310 nan 0.000 0.584 112 G N -0.989 107.801 108.800 -0.017 0.000 3.020 112 G HA2 0.171 4.130 3.960 -0.002 0.000 0.217 112 G HA3 0.171 4.130 3.960 -0.002 0.000 0.217 112 G C 0.451 175.327 174.900 -0.040 0.000 1.144 112 G CA -0.311 44.778 45.100 -0.018 0.000 0.760 112 G HN 0.560 nan 8.290 nan 0.000 0.548 113 Q N 0.555 120.312 119.800 -0.071 0.000 2.492 113 Q HA 0.216 4.555 4.340 -0.002 0.000 0.238 113 Q C -0.075 175.781 176.000 -0.239 0.000 1.045 113 Q CA 0.196 55.846 55.803 -0.254 0.000 0.934 113 Q CB 0.932 29.293 28.738 -0.629 0.000 1.276 113 Q HN 0.036 nan 8.270 nan 0.000 0.521 114 S N 1.406 116.933 115.700 -0.288 0.000 3.266 114 S HA 0.251 4.720 4.470 -0.002 0.000 0.209 114 S C -0.337 174.209 174.600 -0.091 0.000 1.409 114 S CA -0.308 57.815 58.200 -0.128 0.000 1.179 114 S CB -0.590 62.564 63.200 -0.076 0.000 1.218 114 S HN 0.266 nan 8.310 nan 0.000 0.514 115 F N 1.613 121.603 119.950 0.067 0.000 2.450 115 F HA 0.141 4.667 4.527 -0.002 0.000 0.339 115 F C 1.175 177.086 175.800 0.186 0.000 1.146 115 F CA -0.601 57.470 58.000 0.118 0.000 1.267 115 F CB 0.482 39.523 39.000 0.068 0.000 1.178 115 F HN 0.121 nan 8.300 nan 0.000 0.585 116 D N 1.040 121.754 120.400 0.522 0.000 2.563 116 D HA 0.055 4.693 4.640 -0.002 0.000 0.222 116 D C 1.165 177.770 176.300 0.508 0.000 1.145 116 D CA -0.022 54.218 54.000 0.400 0.000 1.001 116 D CB 0.238 41.235 40.800 0.329 0.000 1.049 116 D HN 0.499 nan 8.370 nan 0.000 0.515 117 S N 2.260 118.208 115.700 0.414 0.000 2.383 117 S HA -0.297 4.171 4.470 -0.002 0.000 0.229 117 S C 1.688 176.489 174.600 0.335 0.000 1.030 117 S CA 0.975 59.407 58.200 0.387 0.000 1.002 117 S CB -0.267 63.086 63.200 0.254 0.000 0.829 117 S HN 0.517 nan 8.310 nan 0.000 0.467 118 Q N 1.011 120.950 119.800 0.231 0.000 2.084 118 Q HA -0.039 4.299 4.340 -0.002 0.000 0.202 118 Q C 2.514 178.586 176.000 0.120 0.000 0.978 118 Q CA 1.677 57.572 55.803 0.153 0.000 0.844 118 Q CB -0.349 28.450 28.738 0.101 0.000 0.898 118 Q HN 0.622 nan 8.270 nan 0.000 0.426 119 S N -0.056 115.704 115.700 0.099 0.000 2.383 119 S HA -0.134 4.334 4.470 -0.002 0.000 0.227 119 S C 1.267 175.807 174.600 -0.100 0.000 1.026 119 S CA 0.905 59.049 58.200 -0.093 0.000 0.981 119 S CB -0.255 62.848 63.200 -0.160 0.000 0.818 119 S HN 0.451 nan 8.310 nan 0.000 0.472 120 W N 1.810 123.275 121.300 0.274 0.000 2.402 120 W HA -0.027 4.631 4.660 -0.002 0.000 0.286 120 W C 2.145 178.868 176.519 0.341 0.000 1.221 120 W CA 0.662 58.249 57.345 0.404 0.000 1.257 120 W CB -0.399 29.276 29.460 0.358 0.000 1.120 120 W HN 0.311 nan 8.180 nan 0.000 0.551 121 D N -0.044 120.583 120.400 0.379 0.000 2.097 121 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 121 D C 2.081 178.438 176.300 0.095 0.000 0.984 121 D CA 1.408 55.553 54.000 0.241 0.000 0.826 121 D CB -0.013 40.895 40.800 0.180 0.000 0.973 121 D HN -0.038 nan 8.370 nan 0.000 0.460 122 R N -0.905 119.619 120.500 0.040 0.000 2.083 122 R HA -0.114 4.224 4.340 -0.002 0.000 0.237 122 R C 2.394 178.631 176.300 -0.105 0.000 1.137 122 R CA 1.339 57.405 56.100 -0.057 0.000 0.951 122 R CB -0.618 29.620 30.300 -0.102 0.000 0.851 122 R HN 0.293 nan 8.270 nan 0.000 0.434 123 F N 0.749 120.550 119.950 -0.248 0.000 2.126 123 F HA -0.148 4.377 4.527 -0.002 0.000 0.299 123 F C 2.148 177.733 175.800 -0.357 0.000 1.096 123 F CA 1.714 59.544 58.000 -0.283 0.000 1.255 123 F CB -0.426 38.435 39.000 -0.232 0.000 0.997 123 F HN 0.035 nan 8.300 nan 0.000 0.479 124 G N 0.206 108.689 108.800 -0.529 0.000 2.418 124 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 124 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 124 G C 1.657 176.103 174.900 -0.757 0.000 1.158 124 G CA 0.852 45.185 45.100 -1.279 0.000 0.771 124 G HN 0.340 nan 8.290 nan 0.000 0.545 125 K N 0.291 120.458 120.400 -0.388 0.000 2.103 125 K HA -0.021 4.297 4.320 -0.002 0.000 0.204 125 K C 2.274 178.701 176.600 -0.289 0.000 1.052 125 K CA 0.997 57.128 56.287 -0.260 0.000 0.945 125 K CB -0.095 32.319 32.500 -0.143 0.000 0.722 125 K HN 0.127 nan 8.250 nan 0.000 0.443 126 N N 1.196 119.702 118.700 -0.323 0.000 2.270 126 N HA -0.125 4.614 4.740 -0.002 0.000 0.181 126 N C 1.726 177.017 175.510 -0.364 0.000 1.016 126 N CA 0.709 53.587 53.050 -0.288 0.000 0.870 126 N CB -0.144 38.201 38.487 -0.238 0.000 0.979 126 N HN 0.061 nan 8.380 nan 0.000 0.431 127 L N 0.738 121.618 121.223 -0.571 0.000 2.056 127 L HA -0.005 4.333 4.340 -0.002 0.000 0.207 127 L C 1.963 178.566 176.870 -0.446 0.000 1.078 127 L CA 1.120 55.610 54.840 -0.584 0.000 0.749 127 L CB -0.484 41.047 42.059 -0.881 0.000 0.901 127 L HN -0.141 nan 8.230 nan 0.000 0.433 128 V N -1.017 118.645 119.914 -0.419 0.000 2.343 128 V HA -0.278 3.840 4.120 -0.002 0.000 0.247 128 V C 2.777 178.727 176.094 -0.239 0.000 1.051 128 V CA 1.802 63.922 62.300 -0.301 0.000 1.036 128 V CB -0.683 31.015 31.823 -0.209 0.000 0.654 128 V HN 0.652 nan 8.190 nan 0.000 0.451 129 S N 0.021 115.589 115.700 -0.220 0.000 2.359 129 S HA -0.213 4.256 4.470 -0.002 0.000 0.224 129 S C 2.143 176.644 174.600 -0.166 0.000 1.035 129 S CA 1.775 59.876 58.200 -0.166 0.000 1.018 129 S CB -0.361 62.749 63.200 -0.150 0.000 0.876 129 S HN 0.618 nan 8.310 nan 0.000 0.448 130 A N 1.309 124.012 122.820 -0.195 0.000 1.933 130 A HA 0.072 4.391 4.320 -0.002 0.000 0.218 130 A C 2.237 179.712 177.584 -0.182 0.000 1.175 130 A CA 1.385 53.319 52.037 -0.172 0.000 0.628 130 A CB -0.745 18.148 19.000 -0.178 0.000 0.814 130 A HN 0.593 nan 8.150 nan 0.000 0.444 131 L N -0.877 120.199 121.223 -0.245 0.000 2.046 131 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 131 L C 2.918 179.678 176.870 -0.183 0.000 1.077 131 L CA 1.507 56.187 54.840 -0.267 0.000 0.747 131 L CB -0.516 41.283 42.059 -0.434 0.000 0.896 131 L HN 0.505 nan 8.230 nan 0.000 0.432 132 S N -0.552 115.054 115.700 -0.157 0.000 2.368 132 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 132 S C 2.174 176.722 174.600 -0.087 0.000 1.030 132 S CA 1.819 59.955 58.200 -0.107 0.000 0.999 132 S CB -0.088 63.056 63.200 -0.094 0.000 0.844 132 S HN 0.407 nan 8.310 nan 0.000 0.459 133 S N 1.242 116.887 115.700 -0.092 0.000 2.419 133 S HA 0.103 4.571 4.470 -0.002 0.000 0.233 133 S C 1.875 176.434 174.600 -0.067 0.000 1.016 133 S CA 0.892 59.048 58.200 -0.073 0.000 0.974 133 S CB -0.401 62.754 63.200 -0.075 0.000 0.786 133 S HN 0.681 nan 8.310 nan 0.000 0.492 134 A N 0.267 123.038 122.820 -0.081 0.000 2.238 134 A HA 0.501 4.820 4.320 -0.002 0.000 0.208 134 A C 1.618 179.168 177.584 -0.057 0.000 1.177 134 A CA 0.787 52.783 52.037 -0.069 0.000 0.804 134 A CB -0.675 18.274 19.000 -0.084 0.000 0.823 134 A HN 0.791 nan 8.150 nan 0.000 0.482 135 G N -1.706 107.060 108.800 -0.057 0.000 2.179 135 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 135 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 135 G C 0.237 175.112 174.900 -0.041 0.000 0.990 135 G CA 0.141 45.216 45.100 -0.042 0.000 0.646 135 G HN 0.565 nan 8.290 nan 0.000 0.517 136 M N 1.474 121.038 119.600 -0.060 0.000 2.217 136 M HA 0.511 4.990 4.480 -0.002 0.000 0.354 136 M C 0.912 177.188 176.300 -0.041 0.000 1.225 136 M CA -0.272 54.997 55.300 -0.053 0.000 1.137 136 M CB 0.690 33.233 32.600 -0.095 0.000 1.576 136 M HN 0.241 nan 8.290 nan 0.000 0.461 137 K N 0.000 120.390 120.400 -0.017 0.000 2.780 137 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 137 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 137 K CB 0.000 32.504 32.500 0.007 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543