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 1dly_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFAKLGGRE AVEAAVDKFY NKIVADPTVS TYFSNTDMKV QRSKQFAFLA DATA SEQUENCE YALGGASEWK GKDMRTAHKD LVPHLSDVHF QAVARHLSDT LTELGVPPED DATA SEQUENCE ITDAMAVVAS TRTEVLNMPQ Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.239 63.200 0.065 0.000 0.593 2 L N 1.597 122.829 121.223 0.014 0.000 2.083 2 L HA 0.182 4.335 4.340 -0.311 0.000 0.209 2 L C 1.946 178.827 176.870 0.019 0.000 1.083 2 L CA 2.106 56.943 54.840 -0.004 0.000 0.752 2 L CB -1.235 40.806 42.059 -0.030 0.000 0.899 2 L HN 0.845 nan 8.230 nan 0.000 0.433 3 F N 0.417 120.308 119.950 -0.099 0.000 2.091 3 F HA -0.277 4.063 4.527 -0.312 0.000 0.299 3 F C 2.275 178.041 175.800 -0.058 0.000 1.103 3 F CA 2.023 59.964 58.000 -0.099 0.000 1.228 3 F CB -0.647 38.286 39.000 -0.112 0.000 0.984 3 F HN 0.157 nan 8.300 nan 0.000 0.477 4 A N -0.103 122.745 122.820 0.047 0.000 1.898 4 A HA -0.166 3.967 4.320 -0.311 0.000 0.216 4 A C 2.232 179.762 177.584 -0.091 0.000 1.181 4 A CA 1.660 53.671 52.037 -0.043 0.000 0.620 4 A CB -0.695 18.341 19.000 0.059 0.000 0.819 4 A HN 0.445 nan 8.150 nan 0.000 0.442 5 K N -0.371 119.994 120.400 -0.057 0.000 2.103 5 K HA -0.047 4.087 4.320 -0.311 0.000 0.207 5 K C 1.638 178.184 176.600 -0.090 0.000 1.048 5 K CA 1.314 57.565 56.287 -0.059 0.000 0.930 5 K CB -0.350 32.125 32.500 -0.042 0.000 0.716 5 K HN 0.472 nan 8.250 nan 0.000 0.444 6 L N -0.934 120.211 121.223 -0.130 0.000 2.376 6 L HA -0.053 4.101 4.340 -0.311 0.000 0.219 6 L C 1.328 178.095 176.870 -0.171 0.000 1.133 6 L CA 0.921 55.672 54.840 -0.149 0.000 0.816 6 L CB -0.009 41.944 42.059 -0.176 0.000 0.933 6 L HN 0.540 nan 8.230 nan 0.000 0.449 7 G N -1.645 107.031 108.800 -0.207 0.000 2.227 7 G HA2 0.017 3.791 3.960 -0.311 0.000 0.168 7 G HA3 0.017 3.791 3.960 -0.311 0.000 0.168 7 G C 0.637 175.380 174.900 -0.262 0.000 1.006 7 G CA -0.323 44.669 45.100 -0.179 0.000 0.684 7 G HN 0.689 nan 8.290 nan 0.000 0.489 8 G N 0.007 108.492 108.800 -0.526 0.000 2.569 8 G HA2 -0.216 3.558 3.960 -0.311 0.000 0.259 8 G HA3 -0.216 3.558 3.960 -0.311 0.000 0.259 8 G C 0.899 175.443 174.900 -0.593 0.000 1.263 8 G CA 1.135 45.756 45.100 -0.798 0.000 0.928 8 G HN 1.144 nan 8.290 nan 0.000 0.572 9 R N -0.127 120.342 120.500 -0.052 0.000 2.112 9 R HA -0.164 3.989 4.340 -0.311 0.000 0.242 9 R C 2.504 178.927 176.300 0.206 0.000 1.137 9 R CA 2.494 58.806 56.100 0.353 0.000 0.944 9 R CB -0.453 30.052 30.300 0.342 0.000 0.857 9 R HN 0.646 nan 8.270 nan 0.000 0.435 10 E N -0.013 120.228 120.200 0.068 0.000 2.085 10 E HA -0.195 3.969 4.350 -0.311 0.000 0.194 10 E C 1.880 178.501 176.600 0.034 0.000 0.994 10 E CA 1.424 57.849 56.400 0.041 0.000 0.801 10 E CB -0.275 29.431 29.700 0.010 0.000 0.743 10 E HN 0.517 nan 8.360 nan 0.000 0.453 11 A N 0.836 123.640 122.820 -0.026 0.000 1.898 11 A HA -0.114 4.019 4.320 -0.311 0.000 0.216 11 A C 2.594 180.173 177.584 -0.008 0.000 1.181 11 A CA 1.390 53.399 52.037 -0.046 0.000 0.620 11 A CB -0.579 18.348 19.000 -0.121 0.000 0.819 11 A HN 0.137 nan 8.150 nan 0.000 0.442 12 V N 0.103 120.020 119.914 0.005 0.000 2.515 12 V HA -0.229 3.704 4.120 -0.311 0.000 0.250 12 V C 2.336 178.609 176.094 0.299 0.000 1.058 12 V CA 2.088 64.443 62.300 0.091 0.000 1.064 12 V CB -0.837 30.997 31.823 0.017 0.000 0.675 12 V HN 0.609 nan 8.190 nan 0.000 0.461 13 E N 0.463 120.892 120.200 0.381 0.000 2.077 13 E HA -0.188 3.975 4.350 -0.311 0.000 0.193 13 E C 2.370 179.074 176.600 0.173 0.000 0.989 13 E CA 1.329 57.899 56.400 0.284 0.000 0.800 13 E CB -0.317 29.445 29.700 0.104 0.000 0.746 13 E HN 0.597 nan 8.360 nan 0.000 0.452 14 A N 1.403 124.290 122.820 0.113 0.000 1.902 14 A HA -0.122 4.012 4.320 -0.311 0.000 0.217 14 A C 2.363 179.995 177.584 0.081 0.000 1.181 14 A CA 1.700 53.783 52.037 0.076 0.000 0.623 14 A CB -0.602 18.423 19.000 0.041 0.000 0.818 14 A HN 0.299 nan 8.150 nan 0.000 0.443 15 A N -0.577 122.285 122.820 0.070 0.000 1.877 15 A HA -0.001 4.133 4.320 -0.311 0.000 0.216 15 A C 2.216 179.857 177.584 0.094 0.000 1.186 15 A CA 1.759 53.824 52.037 0.046 0.000 0.620 15 A CB -0.993 17.998 19.000 -0.016 0.000 0.822 15 A HN 0.400 nan 8.150 nan 0.000 0.443 16 V N 0.623 120.624 119.914 0.145 0.000 2.407 16 V HA -0.261 3.672 4.120 -0.311 0.000 0.248 16 V C 2.342 178.620 176.094 0.307 0.000 1.055 16 V CA 2.512 64.957 62.300 0.243 0.000 1.049 16 V CB -0.808 31.223 31.823 0.345 0.000 0.662 16 V HN 0.713 nan 8.190 nan 0.000 0.455 17 D N 0.139 120.674 120.400 0.225 0.000 2.097 17 D HA -0.215 4.238 4.640 -0.311 0.000 0.197 17 D C 2.244 178.624 176.300 0.132 0.000 0.984 17 D CA 1.630 55.739 54.000 0.181 0.000 0.826 17 D CB -0.172 40.699 40.800 0.118 0.000 0.973 17 D HN 0.368 nan 8.370 nan 0.000 0.460 18 K N -1.067 119.396 120.400 0.104 0.000 2.097 18 K HA -0.163 3.970 4.320 -0.311 0.000 0.206 18 K C 2.148 178.781 176.600 0.054 0.000 1.049 18 K CA 0.904 57.230 56.287 0.064 0.000 0.933 18 K CB -0.427 32.107 32.500 0.057 0.000 0.717 18 K HN 0.166 nan 8.250 nan 0.000 0.442 19 F N 0.897 120.784 119.950 -0.105 0.000 2.069 19 F HA -0.243 4.095 4.527 -0.314 0.000 0.298 19 F C 1.566 177.176 175.800 -0.318 0.000 1.113 19 F CA 1.651 59.513 58.000 -0.230 0.000 1.214 19 F CB -0.663 38.143 39.000 -0.323 0.000 0.978 19 F HN 0.059 nan 8.300 nan 0.000 0.474 20 Y N 0.289 120.445 120.300 -0.240 0.000 2.421 20 Y HA -0.165 4.196 4.550 -0.315 0.000 0.292 20 Y C 2.240 177.934 175.900 -0.345 0.000 1.136 20 Y CA 0.824 58.659 58.100 -0.442 0.000 1.255 20 Y CB -0.521 37.788 38.460 -0.251 0.000 0.991 20 Y HN 0.130 nan 8.280 nan 0.000 0.552 21 N N 0.314 118.957 118.700 -0.095 0.000 2.188 21 N HA -0.124 4.430 4.740 -0.311 0.000 0.184 21 N C 1.492 176.889 175.510 -0.188 0.000 1.018 21 N CA 1.228 54.218 53.050 -0.099 0.000 0.858 21 N CB -0.146 38.311 38.487 -0.050 0.000 0.989 21 N HN 0.368 nan 8.380 nan 0.000 0.426 22 K N 0.389 120.618 120.400 -0.284 0.000 2.062 22 K HA 0.050 4.184 4.320 -0.311 0.000 0.205 22 K C 1.869 178.097 176.600 -0.620 0.000 1.051 22 K CA 0.544 56.569 56.287 -0.436 0.000 0.941 22 K CB 0.060 32.260 32.500 -0.500 0.000 0.719 22 K HN 0.047 nan 8.250 nan 0.000 0.440 23 I N 1.369 121.533 120.570 -0.678 0.000 2.118 23 I HA -0.232 3.751 4.170 -0.311 0.000 0.241 23 I C 2.461 178.394 176.117 -0.306 0.000 1.070 23 I CA 1.587 62.546 61.300 -0.569 0.000 1.327 23 I CB -1.181 36.385 38.000 -0.723 0.000 1.034 23 I HN 0.051 nan 8.210 nan 0.000 0.405 24 V N -0.703 119.059 119.914 -0.253 0.000 3.141 24 V HA 0.094 4.028 4.120 -0.311 0.000 0.265 24 V C 2.084 178.130 176.094 -0.080 0.000 1.126 24 V CA 1.256 63.481 62.300 -0.126 0.000 1.141 24 V CB -1.095 30.667 31.823 -0.102 0.000 0.743 24 V HN 0.313 nan 8.190 nan 0.000 0.492 25 A N -0.019 122.731 122.820 -0.117 0.000 2.308 25 A HA 0.242 4.376 4.320 -0.311 0.000 0.217 25 A C 0.821 178.378 177.584 -0.045 0.000 1.216 25 A CA 0.496 52.490 52.037 -0.071 0.000 0.864 25 A CB -0.231 18.721 19.000 -0.079 0.000 0.902 25 A HN 0.546 nan 8.150 nan 0.000 0.499 26 D N -0.209 120.162 120.400 -0.049 0.000 2.427 26 D HA 0.387 4.840 4.640 -0.311 0.000 0.226 26 D C -2.133 174.222 176.300 0.091 0.000 1.076 26 D CA -2.191 51.833 54.000 0.040 0.000 0.849 26 D CB 1.534 42.392 40.800 0.096 0.000 1.052 26 D HN -0.070 nan 8.370 nan 0.000 0.515 27 P HA -0.094 nan 4.420 nan 0.000 0.221 27 P C 1.105 178.487 177.300 0.136 0.000 1.145 27 P CA 0.978 64.132 63.100 0.091 0.000 0.795 27 P CB 0.340 32.079 31.700 0.064 0.000 0.775 28 T N -1.404 113.252 114.554 0.169 0.000 2.881 28 T HA -0.073 4.091 4.350 -0.311 0.000 0.270 28 T C 1.487 176.406 174.700 0.365 0.000 1.068 28 T CA 1.748 63.986 62.100 0.230 0.000 1.131 28 T CB -0.370 68.617 68.868 0.198 0.000 0.871 28 T HN 0.102 nan 8.240 nan 0.000 0.479 29 V N -1.340 118.782 119.914 0.347 0.000 3.426 29 V HA 0.256 4.189 4.120 -0.311 0.000 0.279 29 V C 2.159 178.556 176.094 0.504 0.000 1.544 29 V CA 0.520 63.109 62.300 0.483 0.000 1.017 29 V CB -0.070 32.008 31.823 0.426 0.000 0.821 29 V HN 0.388 nan 8.190 nan 0.000 0.432 30 S N 1.082 116.969 115.700 0.312 0.000 2.399 30 S HA -0.211 4.072 4.470 -0.311 0.000 0.231 30 S C 1.740 176.505 174.600 0.274 0.000 1.022 30 S CA 2.147 60.518 58.200 0.284 0.000 0.983 30 S CB -1.171 62.102 63.200 0.121 0.000 0.803 30 S HN 0.608 nan 8.310 nan 0.000 0.480 31 T N 0.851 115.485 114.554 0.133 0.000 2.962 31 T HA 0.025 4.188 4.350 -0.311 0.000 0.270 31 T C 1.114 175.773 174.700 -0.068 0.000 1.088 31 T CA 1.156 63.251 62.100 -0.008 0.000 1.127 31 T CB -0.518 68.277 68.868 -0.121 0.000 0.883 31 T HN 0.585 nan 8.240 nan 0.000 0.493 32 Y N -0.061 120.234 120.300 -0.009 0.000 2.333 32 Y HA 0.002 4.331 4.550 -0.368 0.000 0.290 32 Y C 1.312 177.009 175.900 -0.338 0.000 1.144 32 Y CA 0.752 58.720 58.100 -0.220 0.000 1.228 32 Y CB -0.363 37.872 38.460 -0.376 0.000 0.985 32 Y HN 0.251 nan 8.280 nan 0.000 0.542 33 F N -1.343 118.690 119.950 0.139 0.000 2.641 33 F HA 0.074 4.429 4.527 -0.286 0.000 0.302 33 F C 2.096 177.908 175.800 0.020 0.000 1.098 33 F CA 0.126 58.167 58.000 0.068 0.000 1.318 33 F CB -0.415 38.617 39.000 0.053 0.000 1.035 33 F HN -0.047 nan 8.300 nan 0.000 0.551 34 S N -0.341 115.435 115.700 0.126 0.000 2.419 34 S HA -0.167 4.117 4.470 -0.311 0.000 0.235 34 S C 1.311 175.938 174.600 0.044 0.000 1.019 34 S CA 1.307 59.547 58.200 0.068 0.000 0.982 34 S CB -0.285 62.927 63.200 0.020 0.000 0.789 34 S HN 0.346 nan 8.310 nan 0.000 0.490 35 N N 1.192 119.912 118.700 0.034 0.000 2.275 35 N HA 0.212 4.765 4.740 -0.311 0.000 0.236 35 N C -0.885 174.643 175.510 0.030 0.000 1.154 35 N CA 0.120 53.181 53.050 0.019 0.000 0.866 35 N CB 1.014 39.500 38.487 -0.001 0.000 1.093 35 N HN 0.346 nan 8.380 nan 0.000 0.515 36 T N 0.344 114.936 114.554 0.064 0.000 2.824 36 T HA 0.092 4.255 4.350 -0.311 0.000 0.280 36 T C -0.317 174.411 174.700 0.047 0.000 0.995 36 T CA -0.557 61.588 62.100 0.074 0.000 1.009 36 T CB 2.147 71.119 68.868 0.174 0.000 0.955 36 T HN -0.027 nan 8.240 nan 0.000 0.452 37 D N 3.639 124.052 120.400 0.022 0.000 2.344 37 D HA 0.041 4.494 4.640 -0.311 0.000 0.253 37 D C 0.962 177.243 176.300 -0.031 0.000 1.255 37 D CA -0.425 53.575 54.000 -0.000 0.000 0.894 37 D CB 0.714 41.515 40.800 0.001 0.000 1.067 37 D HN 0.237 nan 8.370 nan 0.000 0.492 38 M N 3.353 122.915 119.600 -0.062 0.000 2.549 38 M HA -0.055 4.239 4.480 -0.311 0.000 0.260 38 M C 1.541 177.756 176.300 -0.140 0.000 1.076 38 M CA 0.864 56.069 55.300 -0.159 0.000 1.090 38 M CB -0.485 32.021 32.600 -0.158 0.000 1.418 38 M HN 0.372 nan 8.290 nan 0.000 0.486 39 K N -0.516 119.848 120.400 -0.060 0.000 2.137 39 K HA 0.031 4.165 4.320 -0.311 0.000 0.202 39 K C 2.037 178.632 176.600 -0.008 0.000 1.052 39 K CA 0.649 56.922 56.287 -0.025 0.000 0.961 39 K CB 0.107 32.602 32.500 -0.008 0.000 0.741 39 K HN 0.094 nan 8.250 nan 0.000 0.452 40 V N 1.402 121.311 119.914 -0.008 0.000 2.427 40 V HA -0.228 3.705 4.120 -0.311 0.000 0.248 40 V C 2.365 178.477 176.094 0.031 0.000 1.051 40 V CA 1.678 63.991 62.300 0.022 0.000 1.048 40 V CB -0.331 31.506 31.823 0.023 0.000 0.666 40 V HN 0.282 nan 8.190 nan 0.000 0.456 41 Q N 0.420 120.193 119.800 -0.045 0.000 2.084 41 Q HA -0.166 3.987 4.340 -0.311 0.000 0.202 41 Q C 2.286 178.251 176.000 -0.058 0.000 0.978 41 Q CA 1.749 57.495 55.803 -0.095 0.000 0.844 41 Q CB -0.286 28.259 28.738 -0.321 0.000 0.898 41 Q HN 0.524 nan 8.270 nan 0.000 0.426 42 R N -0.778 119.675 120.500 -0.080 0.000 2.096 42 R HA -0.103 4.051 4.340 -0.311 0.000 0.235 42 R C 2.545 179.000 176.300 0.258 0.000 1.127 42 R CA 1.343 57.550 56.100 0.177 0.000 0.968 42 R CB -0.518 29.874 30.300 0.153 0.000 0.861 42 R HN 0.217 nan 8.270 nan 0.000 0.440 43 S N 0.675 116.481 115.700 0.176 0.000 2.356 43 S HA -0.138 4.145 4.470 -0.311 0.000 0.223 43 S C 1.698 176.487 174.600 0.314 0.000 1.032 43 S CA 1.310 59.633 58.200 0.206 0.000 1.005 43 S CB 0.071 63.347 63.200 0.127 0.000 0.867 43 S HN 0.228 nan 8.310 nan 0.000 0.449 44 K N 0.168 120.748 120.400 0.299 0.000 2.097 44 K HA -0.089 4.045 4.320 -0.311 0.000 0.205 44 K C 2.453 179.302 176.600 0.416 0.000 1.050 44 K CA 1.381 57.915 56.287 0.412 0.000 0.938 44 K CB -0.231 32.493 32.500 0.374 0.000 0.718 44 K HN 0.282 nan 8.250 nan 0.000 0.442 45 Q N 0.638 120.668 119.800 0.384 0.000 2.079 45 Q HA -0.140 4.013 4.340 -0.311 0.000 0.200 45 Q C 1.724 177.910 176.000 0.310 0.000 0.974 45 Q CA 1.395 57.418 55.803 0.366 0.000 0.840 45 Q CB -0.313 28.749 28.738 0.539 0.000 0.898 45 Q HN 0.299 nan 8.270 nan 0.000 0.430 46 F N 0.153 120.247 119.950 0.240 0.000 2.095 46 F HA -0.175 4.165 4.527 -0.312 0.000 0.298 46 F C 1.916 177.827 175.800 0.186 0.000 1.104 46 F CA 1.728 59.847 58.000 0.199 0.000 1.232 46 F CB -0.550 38.566 39.000 0.193 0.000 0.987 46 F HN 0.150 nan 8.300 nan 0.000 0.475 47 A N -0.069 123.040 122.820 0.482 0.000 1.902 47 A HA -0.215 3.918 4.320 -0.311 0.000 0.217 47 A C 2.109 179.841 177.584 0.246 0.000 1.181 47 A CA 1.657 53.958 52.037 0.439 0.000 0.623 47 A CB -1.561 17.808 19.000 0.615 0.000 0.818 47 A HN 0.568 nan 8.150 nan 0.000 0.443 48 F N 0.539 120.390 119.950 -0.165 0.000 2.113 48 F HA -0.074 4.273 4.527 -0.302 0.000 0.297 48 F C 1.891 177.517 175.800 -0.290 0.000 1.103 48 F CA 1.583 59.185 58.000 -0.663 0.000 1.248 48 F CB -0.318 38.017 39.000 -1.108 0.000 0.999 48 F HN 0.123 nan 8.300 nan 0.000 0.475 49 L N -0.061 120.982 121.223 -0.300 0.000 2.131 49 L HA -0.178 3.976 4.340 -0.311 0.000 0.210 49 L C 2.779 179.414 176.870 -0.392 0.000 1.092 49 L CA 1.022 55.642 54.840 -0.366 0.000 0.759 49 L CB -1.231 40.711 42.059 -0.196 0.000 0.903 49 L HN 0.268 nan 8.230 nan 0.000 0.435 50 A N -0.334 122.221 122.820 -0.442 0.000 1.908 50 A HA -0.299 3.835 4.320 -0.311 0.000 0.218 50 A C 2.195 179.511 177.584 -0.448 0.000 1.181 50 A CA 1.849 53.528 52.037 -0.596 0.000 0.627 50 A CB -0.854 17.768 19.000 -0.630 0.000 0.818 50 A HN 0.496 nan 8.150 nan 0.000 0.445 51 Y N 0.548 120.601 120.300 -0.411 0.000 2.133 51 Y HA -0.004 4.358 4.550 -0.312 0.000 0.287 51 Y C 2.598 178.269 175.900 -0.382 0.000 1.134 51 Y CA 1.245 59.150 58.100 -0.325 0.000 1.133 51 Y CB -0.783 37.555 38.460 -0.205 0.000 0.987 51 Y HN 0.271 nan 8.280 nan 0.000 0.502 52 A N 0.297 122.628 122.820 -0.816 0.000 2.019 52 A HA -0.098 4.035 4.320 -0.311 0.000 0.219 52 A C 2.018 179.307 177.584 -0.491 0.000 1.164 52 A CA 1.750 53.303 52.037 -0.807 0.000 0.644 52 A CB -1.057 17.437 19.000 -0.844 0.000 0.805 52 A HN 0.556 nan 8.150 nan 0.000 0.449 53 L N -1.423 119.582 121.223 -0.364 0.000 2.592 53 L HA 0.266 4.420 4.340 -0.311 0.000 0.227 53 L C 1.457 178.243 176.870 -0.139 0.000 1.127 53 L CA 0.431 55.162 54.840 -0.182 0.000 0.884 53 L CB -0.070 41.967 42.059 -0.036 0.000 1.065 53 L HN 0.534 nan 8.230 nan 0.000 0.457 54 G N 0.184 108.831 108.800 -0.255 0.000 2.137 54 G HA2 -0.240 3.533 3.960 -0.311 0.000 0.237 54 G HA3 -0.240 3.533 3.960 -0.311 0.000 0.237 54 G C 0.727 175.512 174.900 -0.192 0.000 1.002 54 G CA 0.121 45.104 45.100 -0.195 0.000 0.702 54 G HN 0.481 nan 8.290 nan 0.000 0.515 55 G N -1.055 107.483 108.800 -0.437 0.000 3.044 55 G HA2 0.688 4.462 3.960 -0.311 0.000 0.223 55 G HA3 0.688 4.462 3.960 -0.311 0.000 0.223 55 G C 0.466 175.030 174.900 -0.559 0.000 1.123 55 G CA 1.234 45.866 45.100 -0.780 0.000 0.765 55 G HN 1.714 nan 8.290 nan 0.000 0.546 56 A N -0.356 122.263 122.820 -0.334 0.000 2.449 56 A HA 0.669 4.803 4.320 -0.311 0.000 0.302 56 A C 1.024 178.636 177.584 0.047 0.000 1.048 56 A CA -0.011 51.956 52.037 -0.116 0.000 0.708 56 A CB 1.307 20.269 19.000 -0.062 0.000 1.274 56 A HN 0.012 nan 8.150 nan 0.000 0.410 57 S N 0.468 116.205 115.700 0.062 0.000 2.382 57 S HA -0.067 4.217 4.470 -0.311 0.000 0.228 57 S C 0.698 175.410 174.600 0.187 0.000 1.027 57 S CA 1.777 60.037 58.200 0.101 0.000 0.991 57 S CB -0.246 62.984 63.200 0.050 0.000 0.823 57 S HN 0.866 nan 8.310 nan 0.000 0.469 58 E N -1.213 119.056 120.200 0.115 0.000 2.454 58 E HA 0.318 4.482 4.350 -0.311 0.000 0.279 58 E C -1.577 174.876 176.600 -0.244 0.000 1.029 58 E CA -1.080 55.236 56.400 -0.141 0.000 0.831 58 E CB 0.890 30.524 29.700 -0.111 0.000 1.405 58 E HN 0.360 nan 8.360 nan 0.000 0.463 59 W N 1.810 122.645 121.300 -0.775 0.000 2.619 59 W HA 0.419 4.889 4.660 -0.317 0.000 0.327 59 W C -0.984 175.405 176.519 -0.217 0.000 1.027 59 W CA -0.835 56.256 57.345 -0.425 0.000 1.233 59 W CB 1.725 30.902 29.460 -0.471 0.000 1.370 59 W HN 0.640 nan 8.180 nan 0.000 0.453 60 K N 3.472 123.460 120.400 -0.688 0.000 2.373 60 K HA 0.188 4.321 4.320 -0.311 0.000 0.202 60 K C 1.081 177.126 176.600 -0.925 0.000 1.025 60 K CA -0.172 55.717 56.287 -0.663 0.000 1.115 60 K CB 1.318 33.609 32.500 -0.348 0.000 0.858 60 K HN 0.497 nan 8.250 nan 0.000 0.525 61 G N 1.286 108.942 108.800 -1.906 0.000 2.531 61 G HA2 0.133 3.906 3.960 -0.311 0.000 0.253 61 G HA3 0.133 3.906 3.960 -0.311 0.000 0.253 61 G C -0.522 174.015 174.900 -0.604 0.000 1.439 61 G CA -0.580 43.745 45.100 -1.292 0.000 1.056 61 G HN 0.038 nan 8.290 nan 0.000 0.555 62 K N 1.212 121.566 120.400 -0.076 0.000 2.326 62 K HA 0.136 4.270 4.320 -0.311 0.000 0.275 62 K C 0.109 176.893 176.600 0.308 0.000 1.018 62 K CA -0.180 56.152 56.287 0.076 0.000 0.962 62 K CB 0.687 33.226 32.500 0.065 0.000 0.953 62 K HN 0.696 nan 8.250 nan 0.000 0.475 63 D N 2.989 123.516 120.400 0.211 0.000 2.382 63 D HA -0.076 4.377 4.640 -0.311 0.000 0.240 63 D C 0.951 177.372 176.300 0.202 0.000 1.146 63 D CA -0.248 53.916 54.000 0.273 0.000 0.897 63 D CB 0.752 41.656 40.800 0.174 0.000 1.197 63 D HN 0.257 nan 8.370 nan 0.000 0.432 64 M N 1.040 120.744 119.600 0.175 0.000 2.202 64 M HA -0.167 4.126 4.480 -0.311 0.000 0.262 64 M C 2.182 178.623 176.300 0.234 0.000 1.063 64 M CA 1.411 56.806 55.300 0.160 0.000 1.097 64 M CB -1.166 31.483 32.600 0.082 0.000 1.382 64 M HN 0.607 nan 8.290 nan 0.000 0.413 65 R N -0.309 120.279 120.500 0.146 0.000 2.066 65 R HA -0.098 4.055 4.340 -0.311 0.000 0.232 65 R C 2.031 178.390 176.300 0.098 0.000 1.131 65 R CA 1.887 58.057 56.100 0.116 0.000 0.955 65 R CB -0.148 30.195 30.300 0.071 0.000 0.851 65 R HN 0.270 nan 8.270 nan 0.000 0.432 66 T N 0.653 115.250 114.554 0.072 0.000 2.788 66 T HA -0.102 4.062 4.350 -0.311 0.000 0.268 66 T C 1.749 176.447 174.700 -0.003 0.000 1.044 66 T CA 1.262 63.384 62.100 0.037 0.000 1.139 66 T CB -0.232 68.655 68.868 0.031 0.000 0.867 66 T HN 0.447 nan 8.240 nan 0.000 0.454 67 A N 0.903 123.700 122.820 -0.039 0.000 1.972 67 A HA -0.129 4.005 4.320 -0.311 0.000 0.219 67 A C 1.810 179.148 177.584 -0.410 0.000 1.169 67 A CA 1.697 53.590 52.037 -0.240 0.000 0.635 67 A CB -0.515 18.268 19.000 -0.360 0.000 0.810 67 A HN 0.675 nan 8.150 nan 0.000 0.446 68 H N -0.987 118.085 119.070 0.003 0.000 2.855 68 H HA 0.095 4.456 4.556 -0.326 0.000 0.259 68 H C 1.849 177.185 175.328 0.015 0.000 0.972 68 H CA 0.623 56.664 56.048 -0.012 0.000 1.213 68 H CB 0.123 29.872 29.762 -0.023 0.000 1.451 68 H HN 0.635 nan 8.280 nan 0.000 0.484 69 K N 0.884 121.363 120.400 0.130 0.000 2.160 69 K HA -0.178 3.956 4.320 -0.311 0.000 0.206 69 K C 0.344 177.031 176.600 0.145 0.000 1.047 69 K CA 2.078 58.428 56.287 0.105 0.000 0.930 69 K CB 0.002 32.538 32.500 0.060 0.000 0.720 69 K HN 0.221 nan 8.250 nan 0.000 0.450 70 D N 0.889 121.353 120.400 0.107 0.000 2.339 70 D HA 0.115 4.568 4.640 -0.311 0.000 0.217 70 D C 0.439 176.793 176.300 0.089 0.000 1.050 70 D CA 0.120 54.184 54.000 0.106 0.000 0.856 70 D CB 0.118 40.950 40.800 0.053 0.000 0.922 70 D HN 0.207 nan 8.370 nan 0.000 0.518 71 L N 1.377 122.663 121.223 0.105 0.000 2.456 71 L HA 0.132 4.286 4.340 -0.311 0.000 0.272 71 L C 0.391 177.338 176.870 0.129 0.000 1.189 71 L CA -0.270 54.641 54.840 0.118 0.000 0.846 71 L CB 0.971 43.097 42.059 0.113 0.000 1.111 71 L HN -0.168 nan 8.230 nan 0.000 0.475 72 V N 0.924 120.890 119.914 0.087 0.000 2.789 72 V HA 0.618 4.551 4.120 -0.311 0.000 0.311 72 V C -2.474 173.580 176.094 -0.068 0.000 1.073 72 V CA -2.218 60.062 62.300 -0.034 0.000 0.921 72 V CB 1.335 33.067 31.823 -0.151 0.000 1.009 72 V HN 0.551 nan 8.190 nan 0.000 0.426 73 P HA 0.232 nan 4.420 nan 0.000 0.269 73 P C -0.357 177.016 177.300 0.121 0.000 1.215 73 P CA 0.089 63.196 63.100 0.010 0.000 0.780 73 P CB 0.086 31.840 31.700 0.088 0.000 0.898 74 H N 1.204 120.351 119.070 0.128 0.000 3.064 74 H HA -0.004 4.581 4.556 0.049 0.000 0.329 74 H C 0.552 175.959 175.328 0.131 0.000 1.020 74 H CA 0.367 56.479 56.048 0.107 0.000 1.402 74 H CB -0.074 29.737 29.762 0.081 0.000 1.379 74 H HN 0.289 nan 8.280 nan 0.000 0.594 75 L N 2.733 124.078 121.223 0.203 0.000 2.485 75 L HA 0.030 4.184 4.340 -0.311 0.000 0.275 75 L C 1.111 178.147 176.870 0.276 0.000 1.207 75 L CA 0.235 55.176 54.840 0.168 0.000 0.855 75 L CB 0.399 42.466 42.059 0.012 0.000 1.114 75 L HN 0.648 nan 8.230 nan 0.000 0.485 76 S N -0.061 115.910 115.700 0.451 0.000 2.745 76 S HA 0.308 4.591 4.470 -0.311 0.000 0.306 76 S C 0.337 175.016 174.600 0.132 0.000 1.137 76 S CA -0.881 57.434 58.200 0.191 0.000 0.900 76 S CB 1.761 65.025 63.200 0.106 0.000 1.176 76 S HN 0.588 nan 8.310 nan 0.000 0.520 77 D N 0.429 120.864 120.400 0.058 0.000 2.310 77 D HA -0.029 4.425 4.640 -0.311 0.000 0.212 77 D C 1.881 178.216 176.300 0.059 0.000 0.965 77 D CA 0.642 54.691 54.000 0.082 0.000 0.879 77 D CB -0.132 40.687 40.800 0.032 0.000 0.921 77 D HN 0.302 nan 8.370 nan 0.000 0.510 78 V N 1.335 121.207 119.914 -0.070 0.000 2.358 78 V HA -0.214 3.720 4.120 -0.311 0.000 0.246 78 V C 2.220 178.238 176.094 -0.126 0.000 1.047 78 V CA 1.441 63.650 62.300 -0.151 0.000 1.035 78 V CB -0.433 31.215 31.823 -0.292 0.000 0.658 78 V HN 0.315 nan 8.190 nan 0.000 0.452 79 H N -1.578 117.554 119.070 0.104 0.000 2.357 79 H HA -0.115 4.263 4.556 -0.297 0.000 0.301 79 H C 2.178 177.556 175.328 0.082 0.000 1.082 79 H CA 1.787 57.888 56.048 0.088 0.000 1.342 79 H CB -0.470 29.315 29.762 0.038 0.000 1.389 79 H HN 0.454 nan 8.280 nan 0.000 0.511 80 F N 2.433 122.432 119.950 0.082 0.000 2.102 80 F HA -0.193 4.143 4.527 -0.318 0.000 0.298 80 F C 2.470 178.281 175.800 0.018 0.000 1.105 80 F CA 1.275 59.293 58.000 0.030 0.000 1.239 80 F CB 0.027 39.025 39.000 -0.004 0.000 0.991 80 F HN -0.028 nan 8.300 nan 0.000 0.474 81 Q N 0.248 120.105 119.800 0.096 0.000 2.124 81 Q HA -0.120 4.034 4.340 -0.311 0.000 0.202 81 Q C 2.481 178.421 176.000 -0.101 0.000 0.977 81 Q CA 1.375 57.173 55.803 -0.009 0.000 0.850 81 Q CB -0.996 27.759 28.738 0.029 0.000 0.901 81 Q HN 0.525 nan 8.270 nan 0.000 0.429 82 A N 0.146 122.927 122.820 -0.065 0.000 1.877 82 A HA -0.125 4.009 4.320 -0.311 0.000 0.216 82 A C 2.414 179.905 177.584 -0.155 0.000 1.186 82 A CA 1.616 53.581 52.037 -0.120 0.000 0.620 82 A CB -0.659 18.361 19.000 0.034 0.000 0.822 82 A HN 0.213 nan 8.150 nan 0.000 0.443 83 V N -0.189 119.713 119.914 -0.021 0.000 2.427 83 V HA -0.200 3.733 4.120 -0.311 0.000 0.248 83 V C 3.029 179.123 176.094 0.001 0.000 1.051 83 V CA 1.798 64.155 62.300 0.095 0.000 1.048 83 V CB -1.181 30.693 31.823 0.085 0.000 0.666 83 V HN 0.613 nan 8.190 nan 0.000 0.456 84 A N 0.277 122.948 122.820 -0.247 0.000 1.902 84 A HA -0.256 3.877 4.320 -0.311 0.000 0.217 84 A C 2.399 179.900 177.584 -0.139 0.000 1.181 84 A CA 2.057 53.939 52.037 -0.259 0.000 0.623 84 A CB -0.565 18.233 19.000 -0.338 0.000 0.818 84 A HN 0.504 nan 8.150 nan 0.000 0.443 85 R N -1.289 119.112 120.500 -0.164 0.000 2.081 85 R HA -0.198 3.955 4.340 -0.311 0.000 0.235 85 R C 2.081 178.313 176.300 -0.113 0.000 1.131 85 R CA 1.792 57.791 56.100 -0.169 0.000 0.960 85 R CB -0.452 29.694 30.300 -0.256 0.000 0.856 85 R HN 0.635 nan 8.270 nan 0.000 0.436 86 H N 0.138 119.237 119.070 0.048 0.000 2.387 86 H HA -0.127 4.241 4.556 -0.313 0.000 0.299 86 H C 1.950 177.378 175.328 0.167 0.000 1.090 86 H CA 1.438 57.547 56.048 0.102 0.000 1.332 86 H CB -0.165 29.647 29.762 0.083 0.000 1.386 86 H HN 0.205 nan 8.280 nan 0.000 0.516 87 L N 0.101 121.451 121.223 0.211 0.000 2.109 87 L HA -0.079 4.074 4.340 -0.311 0.000 0.207 87 L C 2.628 179.468 176.870 -0.050 0.000 1.086 87 L CA 1.449 56.255 54.840 -0.056 0.000 0.760 87 L CB -0.715 41.130 42.059 -0.357 0.000 0.910 87 L HN 0.072 nan 8.230 nan 0.000 0.437 88 S N -0.768 114.906 115.700 -0.042 0.000 2.356 88 S HA -0.191 4.093 4.470 -0.311 0.000 0.223 88 S C 1.700 176.292 174.600 -0.012 0.000 1.032 88 S CA 1.545 59.720 58.200 -0.042 0.000 1.005 88 S CB -0.392 62.780 63.200 -0.047 0.000 0.867 88 S HN 0.566 nan 8.310 nan 0.000 0.449 89 D N 0.591 121.000 120.400 0.016 0.000 2.144 89 D HA -0.044 4.409 4.640 -0.311 0.000 0.199 89 D C 2.044 178.367 176.300 0.038 0.000 0.984 89 D CA 1.346 55.366 54.000 0.033 0.000 0.834 89 D CB -0.837 40.001 40.800 0.064 0.000 0.955 89 D HN 0.403 nan 8.370 nan 0.000 0.465 90 T N 1.025 115.612 114.554 0.055 0.000 2.708 90 T HA -0.054 4.109 4.350 -0.311 0.000 0.266 90 T C 2.191 176.896 174.700 0.009 0.000 1.037 90 T CA 0.548 62.675 62.100 0.045 0.000 1.146 90 T CB -0.229 68.683 68.868 0.073 0.000 0.865 90 T HN 0.134 nan 8.240 nan 0.000 0.435 91 L N 0.667 121.881 121.223 -0.015 0.000 2.083 91 L HA -0.112 4.042 4.340 -0.311 0.000 0.209 91 L C 2.876 179.734 176.870 -0.021 0.000 1.083 91 L CA 1.149 55.970 54.840 -0.031 0.000 0.752 91 L CB -1.094 40.934 42.059 -0.051 0.000 0.899 91 L HN 0.295 nan 8.230 nan 0.000 0.433 92 T N -0.639 113.907 114.554 -0.013 0.000 2.737 92 T HA -0.178 3.985 4.350 -0.311 0.000 0.265 92 T C 1.708 176.405 174.700 -0.005 0.000 1.038 92 T CA 1.299 63.393 62.100 -0.010 0.000 1.144 92 T CB -0.143 68.721 68.868 -0.006 0.000 0.866 92 T HN 0.383 nan 8.240 nan 0.000 0.434 93 E N 0.601 120.802 120.200 0.002 0.000 2.265 93 E HA 0.018 4.182 4.350 -0.311 0.000 0.196 93 E C 1.646 178.247 176.600 0.001 0.000 0.996 93 E CA 0.578 56.981 56.400 0.005 0.000 0.832 93 E CB -0.140 29.568 29.700 0.014 0.000 0.756 93 E HN 0.421 nan 8.360 nan 0.000 0.491 94 L N -0.529 120.692 121.223 -0.003 0.000 2.592 94 L HA 0.164 4.317 4.340 -0.311 0.000 0.227 94 L C 1.149 178.010 176.870 -0.014 0.000 1.127 94 L CA 0.208 55.044 54.840 -0.008 0.000 0.884 94 L CB 0.179 42.232 42.059 -0.011 0.000 1.065 94 L HN 0.257 nan 8.230 nan 0.000 0.457 95 G N 0.445 109.237 108.800 -0.014 0.000 2.147 95 G HA2 -0.241 3.533 3.960 -0.311 0.000 0.244 95 G HA3 -0.241 3.533 3.960 -0.311 0.000 0.244 95 G C 0.182 175.068 174.900 -0.023 0.000 1.005 95 G CA 0.033 45.123 45.100 -0.016 0.000 0.713 95 G HN 0.102 nan 8.290 nan 0.000 0.515 96 V N 1.372 121.269 119.914 -0.028 0.000 2.637 96 V HA 0.315 4.249 4.120 -0.311 0.000 0.296 96 V C -1.077 174.998 176.094 -0.030 0.000 1.046 96 V CA -1.022 61.257 62.300 -0.035 0.000 1.066 96 V CB 1.098 32.895 31.823 -0.044 0.000 0.968 96 V HN 0.185 nan 8.190 nan 0.000 0.483 97 P HA 0.079 nan 4.420 nan 0.000 0.266 97 P C -1.798 175.486 177.300 -0.027 0.000 1.195 97 P CA -1.017 62.068 63.100 -0.026 0.000 0.768 97 P CB 0.086 31.770 31.700 -0.026 0.000 0.838 98 P HA -0.227 nan 4.420 nan 0.000 0.218 98 P C 1.138 178.424 177.300 -0.024 0.000 1.148 98 P CA 1.596 64.683 63.100 -0.023 0.000 0.822 98 P CB -0.022 31.667 31.700 -0.018 0.000 0.784 99 E N 0.278 120.464 120.200 -0.023 0.000 2.150 99 E HA -0.177 3.986 4.350 -0.311 0.000 0.193 99 E C 1.181 177.764 176.600 -0.029 0.000 0.985 99 E CA 1.116 57.502 56.400 -0.024 0.000 0.814 99 E CB -1.027 28.660 29.700 -0.021 0.000 0.752 99 E HN 0.201 nan 8.360 nan 0.000 0.466 100 D N 1.123 121.503 120.400 -0.033 0.000 2.194 100 D HA 0.041 4.494 4.640 -0.311 0.000 0.204 100 D C 2.217 178.490 176.300 -0.045 0.000 0.964 100 D CA 0.550 54.526 54.000 -0.040 0.000 0.846 100 D CB -0.087 40.686 40.800 -0.045 0.000 0.962 100 D HN 0.269 nan 8.370 nan 0.000 0.490 101 I N 0.796 121.341 120.570 -0.043 0.000 2.252 101 I HA -0.221 3.762 4.170 -0.311 0.000 0.245 101 I C 2.226 178.317 176.117 -0.043 0.000 1.102 101 I CA 0.965 62.238 61.300 -0.046 0.000 1.385 101 I CB -0.354 37.622 38.000 -0.040 0.000 1.064 101 I HN -0.041 nan 8.210 nan 0.000 0.414 102 T N 0.371 114.904 114.554 -0.034 0.000 2.684 102 T HA -0.198 3.965 4.350 -0.311 0.000 0.267 102 T C 1.497 176.177 174.700 -0.032 0.000 1.036 102 T CA 1.735 63.818 62.100 -0.029 0.000 1.148 102 T CB -0.321 68.532 68.868 -0.023 0.000 0.863 102 T HN 0.316 nan 8.240 nan 0.000 0.436 103 D N 1.203 121.582 120.400 -0.036 0.000 2.117 103 D HA -0.004 4.449 4.640 -0.311 0.000 0.197 103 D C 2.346 178.617 176.300 -0.048 0.000 0.987 103 D CA 1.202 55.179 54.000 -0.039 0.000 0.829 103 D CB -0.497 40.279 40.800 -0.040 0.000 0.961 103 D HN 0.416 nan 8.370 nan 0.000 0.460 104 A N 0.923 123.709 122.820 -0.057 0.000 1.902 104 A HA -0.145 3.988 4.320 -0.311 0.000 0.217 104 A C 2.113 179.656 177.584 -0.067 0.000 1.181 104 A CA 1.254 53.248 52.037 -0.072 0.000 0.623 104 A CB -0.354 18.595 19.000 -0.085 0.000 0.818 104 A HN 0.077 nan 8.150 nan 0.000 0.443 105 M N -0.354 119.213 119.600 -0.055 0.000 2.296 105 M HA -0.027 4.266 4.480 -0.311 0.000 0.265 105 M C 2.394 178.687 176.300 -0.012 0.000 1.064 105 M CA 1.282 56.557 55.300 -0.042 0.000 1.109 105 M CB -1.563 31.015 32.600 -0.037 0.000 1.396 105 M HN 0.484 nan 8.290 nan 0.000 0.430 106 A N -0.049 122.761 122.820 -0.016 0.000 1.898 106 A HA -0.052 4.082 4.320 -0.311 0.000 0.216 106 A C 2.466 180.049 177.584 -0.003 0.000 1.181 106 A CA 1.455 53.490 52.037 -0.005 0.000 0.620 106 A CB -0.863 18.127 19.000 -0.016 0.000 0.819 106 A HN 0.274 nan 8.150 nan 0.000 0.442 107 V N -0.347 119.551 119.914 -0.027 0.000 2.343 107 V HA -0.227 3.707 4.120 -0.311 0.000 0.247 107 V C 2.579 178.679 176.094 0.010 0.000 1.051 107 V CA 1.979 64.256 62.300 -0.038 0.000 1.036 107 V CB -0.698 31.071 31.823 -0.090 0.000 0.654 107 V HN 0.374 nan 8.190 nan 0.000 0.451 108 V N 0.315 120.237 119.914 0.013 0.000 2.295 108 V HA -0.262 3.671 4.120 -0.311 0.000 0.246 108 V C 2.719 178.938 176.094 0.209 0.000 1.049 108 V CA 2.014 64.352 62.300 0.064 0.000 1.024 108 V CB -1.140 30.660 31.823 -0.039 0.000 0.648 108 V HN 0.566 nan 8.190 nan 0.000 0.447 109 A N 0.714 123.639 122.820 0.174 0.000 1.978 109 A HA -0.229 3.904 4.320 -0.311 0.000 0.220 109 A C 2.491 180.145 177.584 0.116 0.000 1.170 109 A CA 2.219 54.383 52.037 0.213 0.000 0.636 109 A CB -0.779 18.289 19.000 0.113 0.000 0.810 109 A HN 0.718 nan 8.150 nan 0.000 0.448 110 S N -0.339 115.409 115.700 0.080 0.000 2.507 110 S HA -0.119 4.164 4.470 -0.311 0.000 0.235 110 S C 1.631 176.269 174.600 0.063 0.000 0.988 110 S CA 1.751 59.979 58.200 0.046 0.000 0.944 110 S CB -1.035 62.181 63.200 0.027 0.000 0.762 110 S HN 0.821 nan 8.310 nan 0.000 0.526 111 T N -1.369 113.259 114.554 0.122 0.000 3.065 111 T HA 0.234 4.397 4.350 -0.311 0.000 0.252 111 T C 1.640 176.349 174.700 0.015 0.000 1.099 111 T CA 0.153 62.330 62.100 0.129 0.000 1.063 111 T CB -0.282 68.718 68.868 0.219 0.000 0.948 111 T HN 0.443 nan 8.240 nan 0.000 0.506 112 R N 1.394 121.804 120.500 -0.150 0.000 2.115 112 R HA -0.167 3.987 4.340 -0.311 0.000 0.239 112 R C 2.180 178.262 176.300 -0.363 0.000 1.133 112 R CA 2.411 58.135 56.100 -0.626 0.000 0.935 112 R CB -1.124 28.667 30.300 -0.848 0.000 0.853 112 R HN 0.388 nan 8.270 nan 0.000 0.433 113 T N 1.042 115.471 114.554 -0.208 0.000 2.699 113 T HA -0.131 4.032 4.350 -0.311 0.000 0.268 113 T C 1.528 176.177 174.700 -0.085 0.000 1.036 113 T CA 1.569 63.590 62.100 -0.132 0.000 1.147 113 T CB -0.159 68.662 68.868 -0.078 0.000 0.862 113 T HN 0.343 nan 8.240 nan 0.000 0.446 114 E N 0.534 120.706 120.200 -0.046 0.000 2.051 114 E HA 0.007 4.170 4.350 -0.311 0.000 0.189 114 E C 2.569 179.170 176.600 0.001 0.000 0.979 114 E CA 0.509 56.910 56.400 0.003 0.000 0.803 114 E CB -0.727 29.004 29.700 0.052 0.000 0.761 114 E HN 0.295 nan 8.360 nan 0.000 0.451 115 V N 1.581 121.468 119.914 -0.044 0.000 2.392 115 V HA -0.206 3.728 4.120 -0.311 0.000 0.249 115 V C 2.260 178.289 176.094 -0.108 0.000 1.059 115 V CA 1.342 63.563 62.300 -0.132 0.000 1.051 115 V CB -0.386 31.334 31.823 -0.171 0.000 0.658 115 V HN 0.214 nan 8.190 nan 0.000 0.455 116 L N 0.240 121.394 121.223 -0.114 0.000 2.591 116 L HA 0.188 4.341 4.340 -0.311 0.000 0.228 116 L C 1.072 177.911 176.870 -0.051 0.000 1.133 116 L CA 0.274 55.067 54.840 -0.080 0.000 0.880 116 L CB -0.703 41.274 42.059 -0.136 0.000 1.033 116 L HN 0.552 nan 8.230 nan 0.000 0.450 117 N N 1.180 119.859 118.700 -0.035 0.000 2.725 117 N HA -0.232 4.322 4.740 -0.311 0.000 0.251 117 N C -0.286 175.192 175.510 -0.053 0.000 1.031 117 N CA 0.775 53.807 53.050 -0.029 0.000 0.720 117 N CB -0.756 37.717 38.487 -0.024 0.000 0.930 117 N HN 0.317 nan 8.380 nan 0.000 0.543 118 M N 0.037 119.602 119.600 -0.058 0.000 2.471 118 M HA 0.447 4.741 4.480 -0.311 0.000 0.309 118 M C -1.745 174.528 176.300 -0.046 0.000 1.186 118 M CA -1.863 53.401 55.300 -0.060 0.000 1.008 118 M CB 0.737 33.292 32.600 -0.074 0.000 1.551 118 M HN -0.026 nan 8.290 nan 0.000 0.477 119 P HA -0.003 nan 4.420 nan 0.000 0.265 119 P C -0.754 176.529 177.300 -0.028 0.000 1.193 119 P CA 0.250 63.332 63.100 -0.030 0.000 0.765 119 P CB 0.290 31.974 31.700 -0.027 0.000 0.823 120 Q N 2.000 121.787 119.800 -0.020 0.000 2.387 120 Q HA -0.040 4.114 4.340 -0.311 0.000 0.211 120 Q C 0.295 176.285 176.000 -0.016 0.000 0.952 120 Q CA 0.133 55.926 55.803 -0.017 0.000 0.957 120 Q CB -0.119 28.615 28.738 -0.008 0.000 1.002 120 Q HN 0.485 nan 8.270 nan 0.000 0.502 121 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 121 Q HA 0.000 4.153 4.340 -0.311 0.000 0.214 121 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 121 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481