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 2gax_1_B DATA FIRST_RESID 2 DATA SEQUENCE FDTKIAVILR DDLAVWQKLN VTAFLXSGIV AQTGEIIGEP YRDGAGNVYN DATA SEQUENCE PLSIQPIVVX ATDQEALRKI HQRSLERDIT TSLYIEEXFA TGHDAANRQV DATA SEQUENCE FSHFSPDTAK VVGXALRADR KIVDKITKGA KLHA 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.805 175.800 0.009 0.000 0.967 2 F CA 0.000 58.005 58.000 0.009 0.000 1.383 2 F CB 0.000 39.006 39.000 0.011 0.000 1.145 3 D N 0.351 120.846 120.400 0.158 0.000 2.218 3 D HA -0.044 4.597 4.640 0.002 0.000 0.204 3 D C 1.195 177.560 176.300 0.108 0.000 0.976 3 D CA 1.741 55.802 54.000 0.101 0.000 0.853 3 D CB 0.102 40.943 40.800 0.068 0.000 0.939 3 D HN 0.570 nan 8.370 nan 0.000 0.481 4 T N -2.002 112.637 114.554 0.142 0.000 2.948 4 T HA 0.551 4.902 4.350 0.002 0.000 0.285 4 T C -0.143 174.594 174.700 0.062 0.000 1.019 4 T CA -0.999 61.152 62.100 0.085 0.000 1.013 4 T CB 2.623 71.530 68.868 0.065 0.000 1.117 4 T HN 0.045 nan 8.240 nan 0.000 0.533 5 K N 0.354 120.765 120.400 0.017 0.000 2.477 5 K HA 0.618 4.939 4.320 0.002 0.000 0.255 5 K C -1.535 175.043 176.600 -0.037 0.000 0.952 5 K CA -1.081 55.192 56.287 -0.024 0.000 0.826 5 K CB 1.960 34.458 32.500 -0.005 0.000 1.331 5 K HN 0.667 nan 8.250 nan 0.000 0.437 6 I N 2.096 122.626 120.570 -0.067 0.000 2.336 6 I HA 0.433 4.604 4.170 0.002 0.000 0.292 6 I C -0.456 175.639 176.117 -0.036 0.000 0.991 6 I CA -0.710 60.557 61.300 -0.055 0.000 1.227 6 I CB 1.726 39.676 38.000 -0.083 0.000 1.366 6 I HN 0.796 nan 8.210 nan 0.000 0.466 7 A N 6.275 129.084 122.820 -0.018 0.000 2.386 7 A HA 0.827 5.148 4.320 0.002 0.000 0.311 7 A C -1.010 176.572 177.584 -0.004 0.000 1.068 7 A CA -0.520 51.512 52.037 -0.008 0.000 0.743 7 A CB 1.739 20.741 19.000 0.002 0.000 1.258 7 A HN 0.413 nan 8.150 nan 0.000 0.429 8 V N 2.756 122.668 119.914 -0.003 0.000 2.448 8 V HA 0.466 4.587 4.120 0.002 0.000 0.295 8 V C -0.956 175.144 176.094 0.010 0.000 1.025 8 V CA -0.192 62.107 62.300 -0.001 0.000 0.859 8 V CB 1.206 33.021 31.823 -0.014 0.000 0.988 8 V HN 0.683 nan 8.190 nan 0.000 0.431 9 I N 6.173 126.750 120.570 0.013 0.000 2.382 9 I HA 0.509 4.680 4.170 0.002 0.000 0.286 9 I C -0.282 175.843 176.117 0.014 0.000 1.002 9 I CA -0.009 61.303 61.300 0.020 0.000 1.135 9 I CB 1.427 39.439 38.000 0.021 0.000 1.288 9 I HN 0.354 nan 8.210 nan 0.000 0.448 10 L N 4.765 126.005 121.223 0.027 0.000 2.334 10 L HA 0.599 4.940 4.340 0.002 0.000 0.270 10 L C 0.490 177.368 176.870 0.013 0.000 1.018 10 L CA -0.981 53.867 54.840 0.013 0.000 0.811 10 L CB 1.217 43.289 42.059 0.023 0.000 1.271 10 L HN 0.531 nan 8.230 nan 0.000 0.443 11 R N 0.951 121.448 120.500 -0.004 0.000 2.347 11 R HA -0.009 4.332 4.340 0.002 0.000 0.304 11 R C 0.216 176.509 176.300 -0.012 0.000 1.072 11 R CA -0.256 55.840 56.100 -0.008 0.000 0.980 11 R CB 0.770 31.065 30.300 -0.009 0.000 0.986 11 R HN 0.623 nan 8.270 nan 0.000 0.448 12 D N 1.985 122.373 120.400 -0.019 0.000 2.264 12 D HA -0.154 4.487 4.640 0.002 0.000 0.208 12 D C 0.836 177.116 176.300 -0.034 0.000 0.966 12 D CA 1.166 55.146 54.000 -0.032 0.000 0.864 12 D CB 0.280 41.040 40.800 -0.066 0.000 0.933 12 D HN 0.650 nan 8.370 nan 0.000 0.499 13 D N -0.529 119.849 120.400 -0.037 0.000 2.349 13 D HA -0.070 4.571 4.640 0.002 0.000 0.224 13 D C 0.628 176.885 176.300 -0.072 0.000 1.029 13 D CA -0.145 53.827 54.000 -0.045 0.000 0.879 13 D CB -0.597 40.180 40.800 -0.037 0.000 0.906 13 D HN 0.239 nan 8.370 nan 0.000 0.528 14 L N 0.892 122.062 121.223 -0.088 0.000 2.426 14 L HA 0.330 4.672 4.340 0.002 0.000 0.271 14 L C 1.110 177.863 176.870 -0.194 0.000 1.169 14 L CA -0.778 53.958 54.840 -0.173 0.000 0.836 14 L CB 0.645 42.596 42.059 -0.181 0.000 1.112 14 L HN -0.013 nan 8.230 nan 0.000 0.465 15 A N 3.120 125.762 122.820 -0.296 0.000 2.492 15 A HA 0.130 4.451 4.320 0.002 0.000 0.236 15 A C 1.269 178.697 177.584 -0.260 0.000 1.078 15 A CA -0.337 51.551 52.037 -0.248 0.000 0.773 15 A CB 0.352 19.184 19.000 -0.280 0.000 1.023 15 A HN 0.616 nan 8.150 nan 0.000 0.504 16 V N 1.755 121.616 119.914 -0.088 0.000 2.343 16 V HA -0.242 3.879 4.120 0.002 0.000 0.247 16 V C 2.273 178.349 176.094 -0.031 0.000 1.051 16 V CA 2.266 64.542 62.300 -0.040 0.000 1.036 16 V CB -1.201 30.638 31.823 0.026 0.000 0.654 16 V HN 1.095 nan 8.190 nan 0.000 0.451 17 W N 0.786 122.055 121.300 -0.052 0.000 2.374 17 W HA -0.192 4.471 4.660 0.003 0.000 0.288 17 W C 1.850 178.342 176.519 -0.045 0.000 1.218 17 W CA 1.246 58.563 57.345 -0.046 0.000 1.245 17 W CB -0.956 28.476 29.460 -0.047 0.000 1.126 17 W HN 0.293 nan 8.180 nan 0.000 0.545 18 Q N 1.161 120.331 119.800 -1.049 0.000 2.079 18 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 18 Q C 2.389 178.161 176.000 -0.380 0.000 0.974 18 Q CA 1.845 57.033 55.803 -1.025 0.000 0.840 18 Q CB -0.255 27.695 28.738 -1.312 0.000 0.898 18 Q HN 0.316 nan 8.270 nan 0.000 0.430 19 K N 0.512 120.744 120.400 -0.280 0.000 2.063 19 K HA -0.152 4.170 4.320 0.002 0.000 0.208 19 K C 2.085 178.617 176.600 -0.113 0.000 1.048 19 K CA 1.109 57.300 56.287 -0.160 0.000 0.928 19 K CB -0.147 32.276 32.500 -0.128 0.000 0.713 19 K HN 0.166 nan 8.250 nan 0.000 0.442 20 L N 1.197 122.378 121.223 -0.070 0.000 2.027 20 L HA -0.196 4.145 4.340 0.002 0.000 0.206 20 L C 2.508 179.400 176.870 0.036 0.000 1.074 20 L CA 0.984 55.815 54.840 -0.014 0.000 0.745 20 L CB -0.686 41.391 42.059 0.029 0.000 0.898 20 L HN 0.327 nan 8.230 nan 0.000 0.433 21 N N 0.657 119.418 118.700 0.102 0.000 2.036 21 N HA -0.189 4.552 4.740 0.002 0.000 0.195 21 N C 1.809 177.439 175.510 0.201 0.000 1.037 21 N CA 1.992 55.181 53.050 0.231 0.000 0.855 21 N CB -0.047 38.651 38.487 0.353 0.000 1.033 21 N HN 0.103 nan 8.380 nan 0.000 0.423 22 V N 0.906 120.770 119.914 -0.084 0.000 2.343 22 V HA -0.182 3.939 4.120 0.002 0.000 0.247 22 V C 2.413 178.491 176.094 -0.026 0.000 1.051 22 V CA 2.019 64.134 62.300 -0.309 0.000 1.036 22 V CB -0.967 30.546 31.823 -0.516 0.000 0.654 22 V HN 0.421 nan 8.190 nan 0.000 0.451 23 T N 0.241 114.779 114.554 -0.028 0.000 2.777 23 T HA -0.126 4.225 4.350 0.002 0.000 0.266 23 T C 2.071 176.775 174.700 0.006 0.000 1.040 23 T CA 1.507 63.597 62.100 -0.017 0.000 1.141 23 T CB -0.388 68.450 68.868 -0.050 0.000 0.868 23 T HN 0.572 nan 8.240 nan 0.000 0.444 24 A N 0.995 123.817 122.820 0.003 0.000 1.865 24 A HA -0.029 4.292 4.320 0.002 0.000 0.217 24 A C 1.981 179.502 177.584 -0.105 0.000 1.191 24 A CA 1.434 53.423 52.037 -0.080 0.000 0.623 24 A CB -1.058 17.856 19.000 -0.142 0.000 0.826 24 A HN 0.455 nan 8.150 nan 0.000 0.444 25 F N 0.106 120.087 119.950 0.051 0.000 2.102 25 F HA 0.014 4.542 4.527 0.001 0.000 0.298 25 F C 1.360 177.190 175.800 0.049 0.000 1.105 25 F CA 0.599 58.647 58.000 0.081 0.000 1.239 25 F CB -0.628 38.498 39.000 0.210 0.000 0.991 25 F HN 0.064 nan 8.300 nan 0.000 0.474 29 G N 3.034 111.842 108.800 0.013 0.000 2.418 29 G HA2 0.036 3.997 3.960 0.002 0.000 0.217 29 G HA3 0.036 3.997 3.960 0.002 0.000 0.217 29 G C 1.359 176.258 174.900 -0.002 0.000 1.158 29 G CA 1.272 46.374 45.100 0.004 0.000 0.771 29 G HN 0.452 nan 8.290 nan 0.000 0.545 30 I N 0.990 121.559 120.570 -0.002 0.000 2.208 30 I HA -0.129 4.043 4.170 0.002 0.000 0.245 30 I C 2.913 179.025 176.117 -0.008 0.000 1.097 30 I CA 0.852 62.148 61.300 -0.007 0.000 1.363 30 I CB -1.030 36.962 38.000 -0.013 0.000 1.051 30 I HN 0.046 nan 8.210 nan 0.000 0.413 31 V N 1.227 121.134 119.914 -0.011 0.000 2.379 31 V HA -0.182 3.939 4.120 0.002 0.000 0.245 31 V C 2.839 178.932 176.094 -0.003 0.000 1.044 31 V CA 1.561 63.856 62.300 -0.009 0.000 1.036 31 V CB -1.087 30.728 31.823 -0.014 0.000 0.664 31 V HN 0.430 nan 8.190 nan 0.000 0.453 32 A N -0.581 122.237 122.820 -0.004 0.000 1.908 32 A HA -0.342 3.980 4.320 0.002 0.000 0.218 32 A C 2.269 179.854 177.584 0.001 0.000 1.181 32 A CA 2.351 54.386 52.037 -0.002 0.000 0.627 32 A CB -0.572 18.426 19.000 -0.004 0.000 0.818 32 A HN 0.607 nan 8.150 nan 0.000 0.445 33 Q N -1.147 118.654 119.800 0.001 0.000 2.119 33 Q HA -0.075 4.266 4.340 0.002 0.000 0.201 33 Q C -0.281 175.724 176.000 0.009 0.000 0.972 33 Q CA 1.517 57.323 55.803 0.005 0.000 0.847 33 Q CB 0.157 28.898 28.738 0.005 0.000 0.903 33 Q HN 0.494 nan 8.270 nan 0.000 0.433 34 T N -0.319 114.240 114.554 0.009 0.000 3.305 34 T HA 0.278 4.630 4.350 0.002 0.000 0.348 34 T C 0.369 175.078 174.700 0.016 0.000 1.394 34 T CA -0.057 62.052 62.100 0.015 0.000 1.549 34 T CB 1.178 70.056 68.868 0.016 0.000 0.962 34 T HN 0.337 nan 8.240 nan 0.000 0.609 35 G N 1.393 110.203 108.800 0.017 0.000 2.479 35 G HA2 -0.168 3.793 3.960 0.002 0.000 0.220 35 G HA3 -0.168 3.793 3.960 0.002 0.000 0.220 35 G C 1.179 176.095 174.900 0.028 0.000 1.115 35 G CA 0.612 45.723 45.100 0.019 0.000 0.757 35 G HN 0.548 nan 8.290 nan 0.000 0.560 36 E N 0.137 120.358 120.200 0.035 0.000 2.409 36 E HA -0.074 4.277 4.350 0.002 0.000 0.198 36 E C 2.357 178.997 176.600 0.067 0.000 1.024 36 E CA 0.629 57.059 56.400 0.049 0.000 0.861 36 E CB -0.245 29.487 29.700 0.053 0.000 0.788 36 E HN 0.811 nan 8.360 nan 0.000 0.521 37 I N -1.861 118.740 120.570 0.051 0.000 2.830 37 I HA -0.017 4.154 4.170 0.002 0.000 0.263 37 I C 0.273 176.421 176.117 0.053 0.000 1.230 37 I CA 0.144 61.473 61.300 0.048 0.000 1.480 37 I CB 0.038 38.033 38.000 -0.008 0.000 1.095 37 I HN -0.149 nan 8.210 nan 0.000 0.455 38 I N 3.057 123.656 120.570 0.049 0.000 2.471 38 I HA 0.247 4.419 4.170 0.002 0.000 0.286 38 I C 1.178 177.338 176.117 0.072 0.000 1.079 38 I CA 0.215 61.548 61.300 0.056 0.000 1.398 38 I CB 0.303 38.329 38.000 0.043 0.000 1.403 38 I HN 0.187 nan 8.210 nan 0.000 0.530 39 G N 6.545 115.400 108.800 0.092 0.000 2.695 39 G HA2 0.299 4.260 3.960 0.002 0.000 0.213 39 G HA3 0.299 4.260 3.960 0.002 0.000 0.213 39 G C -0.011 174.933 174.900 0.073 0.000 1.406 39 G CA -0.312 44.838 45.100 0.084 0.000 1.049 39 G HN 0.523 nan 8.290 nan 0.000 0.573 40 E N 0.701 120.928 120.200 0.046 0.000 2.349 40 E HA 0.293 4.644 4.350 0.002 0.000 0.262 40 E C -2.136 174.502 176.600 0.063 0.000 1.088 40 E CA -1.538 54.880 56.400 0.030 0.000 0.899 40 E CB 0.724 30.416 29.700 -0.014 0.000 1.044 40 E HN 0.076 nan 8.360 nan 0.000 0.420 41 P HA 0.033 nan 4.420 nan 0.000 0.269 41 P C -0.710 176.682 177.300 0.153 0.000 1.209 41 P CA 0.187 63.377 63.100 0.150 0.000 0.776 41 P CB 0.148 31.910 31.700 0.103 0.000 0.876 42 Y N 1.743 122.105 120.300 0.104 0.000 2.319 42 Y HA 0.310 4.861 4.550 0.002 0.000 0.328 42 Y C 1.243 177.269 175.900 0.210 0.000 1.133 42 Y CA 0.582 58.756 58.100 0.123 0.000 1.265 42 Y CB 0.806 39.320 38.460 0.090 0.000 1.218 42 Y HN 0.150 nan 8.280 nan 0.000 0.508 43 R N 2.422 123.070 120.500 0.248 0.000 2.502 43 R HA 0.248 4.589 4.340 0.002 0.000 0.300 43 R C -1.033 175.391 176.300 0.208 0.000 0.984 43 R CA -0.998 55.235 56.100 0.222 0.000 0.882 43 R CB 1.354 31.712 30.300 0.097 0.000 1.180 43 R HN 0.709 nan 8.270 nan 0.000 0.444 44 D N 1.056 121.628 120.400 0.287 0.000 2.478 44 D HA 0.101 4.742 4.640 0.002 0.000 0.274 44 D C 1.112 177.482 176.300 0.116 0.000 1.234 44 D CA -0.570 53.547 54.000 0.194 0.000 1.069 44 D CB 0.343 41.287 40.800 0.240 0.000 1.113 44 D HN 0.456 nan 8.370 nan 0.000 0.571 45 G N -1.998 106.852 108.800 0.083 0.000 2.920 45 G HA2 0.248 4.209 3.960 0.002 0.000 0.208 45 G HA3 0.248 4.209 3.960 0.002 0.000 0.208 45 G C 0.893 175.823 174.900 0.049 0.000 1.159 45 G CA 0.370 45.502 45.100 0.053 0.000 0.784 45 G HN 0.614 nan 8.290 nan 0.000 0.535 46 A N -0.772 122.086 122.820 0.064 0.000 2.390 46 A HA 0.539 4.860 4.320 0.002 0.000 0.232 46 A C 1.784 179.392 177.584 0.039 0.000 1.233 46 A CA 1.006 53.071 52.037 0.047 0.000 0.907 46 A CB -0.047 18.983 19.000 0.050 0.000 0.967 46 A HN 1.355 nan 8.150 nan 0.000 0.512 47 G N -0.002 108.826 108.800 0.048 0.000 2.141 47 G HA2 -0.264 3.697 3.960 0.002 0.000 0.242 47 G HA3 -0.264 3.697 3.960 0.002 0.000 0.242 47 G C -0.093 174.812 174.900 0.010 0.000 0.982 47 G CA 0.116 45.234 45.100 0.029 0.000 0.662 47 G HN 0.650 nan 8.290 nan 0.000 0.527 48 N N -0.492 118.221 118.700 0.021 0.000 2.518 48 N HA 0.454 5.195 4.740 0.002 0.000 0.266 48 N C 0.008 175.427 175.510 -0.151 0.000 1.196 48 N CA 0.023 53.013 53.050 -0.100 0.000 0.947 48 N CB 1.560 39.988 38.487 -0.100 0.000 1.098 48 N HN 0.139 nan 8.380 nan 0.000 0.450 49 V N 1.963 121.666 119.914 -0.350 0.000 2.628 49 V HA 0.457 4.578 4.120 0.002 0.000 0.306 49 V C -0.828 174.996 176.094 -0.451 0.000 1.045 49 V CA -0.635 61.541 62.300 -0.208 0.000 0.905 49 V CB 0.650 32.419 31.823 -0.090 0.000 0.997 49 V HN 0.569 nan 8.190 nan 0.000 0.436 50 Y N 0.632 120.975 120.300 0.072 0.000 2.634 50 Y HA 0.469 5.021 4.550 0.002 0.000 0.340 50 Y C 0.531 176.471 175.900 0.066 0.000 1.058 50 Y CA -1.332 56.801 58.100 0.055 0.000 1.081 50 Y CB 1.154 39.641 38.460 0.045 0.000 1.295 50 Y HN 0.488 nan 8.280 nan 0.000 0.487 51 N N 3.085 121.896 118.700 0.185 0.000 2.345 51 N HA 0.058 4.799 4.740 0.002 0.000 0.243 51 N C -2.588 173.014 175.510 0.153 0.000 1.246 51 N CA -0.819 52.298 53.050 0.111 0.000 0.863 51 N CB 0.044 38.561 38.487 0.050 0.000 1.096 51 N HN 0.274 nan 8.380 nan 0.000 0.446 52 P HA 0.246 nan 4.420 nan 0.000 0.274 52 P C -0.402 176.976 177.300 0.130 0.000 1.237 52 P CA -0.110 63.114 63.100 0.207 0.000 0.793 52 P CB 0.965 32.748 31.700 0.138 0.000 0.977 53 L N -0.078 121.252 121.223 0.177 0.000 2.257 53 L HA 0.440 4.781 4.340 0.002 0.000 0.257 53 L C 0.827 177.749 176.870 0.087 0.000 1.033 53 L CA -1.247 53.633 54.840 0.067 0.000 0.835 53 L CB 1.426 43.457 42.059 -0.046 0.000 1.398 53 L HN 0.314 nan 8.230 nan 0.000 0.429 54 S N 0.777 116.495 115.700 0.029 0.000 2.563 54 S HA 0.044 4.515 4.470 0.002 0.000 0.294 54 S C 1.035 175.661 174.600 0.043 0.000 1.279 54 S CA -0.330 57.877 58.200 0.012 0.000 1.069 54 S CB 0.106 63.282 63.200 -0.040 0.000 0.828 54 S HN 0.558 nan 8.310 nan 0.000 0.497 55 I N 1.712 122.314 120.570 0.053 0.000 3.419 55 I HA 0.220 4.391 4.170 0.002 0.000 0.286 55 I C 0.818 176.945 176.117 0.017 0.000 1.268 55 I CA 0.069 61.434 61.300 0.110 0.000 1.414 55 I CB -0.166 37.960 38.000 0.210 0.000 1.074 55 I HN 0.564 nan 8.210 nan 0.000 0.457 56 Q N 2.709 122.372 119.800 -0.228 0.000 2.293 56 Q HA 0.469 4.810 4.340 0.002 0.000 0.261 56 Q C -2.441 173.368 176.000 -0.318 0.000 0.960 56 Q CA -2.232 53.191 55.803 -0.635 0.000 0.882 56 Q CB 1.713 29.926 28.738 -0.875 0.000 1.275 56 Q HN 0.059 nan 8.270 nan 0.000 0.445 57 P HA 0.104 nan 4.420 nan 0.000 0.270 57 P C -0.993 176.233 177.300 -0.123 0.000 1.223 57 P CA 0.306 63.332 63.100 -0.124 0.000 0.785 57 P CB 0.553 32.213 31.700 -0.067 0.000 0.923 58 I N 0.817 121.341 120.570 -0.077 0.000 2.466 58 I HA 0.260 4.431 4.170 0.002 0.000 0.289 58 I C -0.568 175.525 176.117 -0.040 0.000 1.026 58 I CA -1.025 60.236 61.300 -0.064 0.000 1.078 58 I CB 2.070 40.033 38.000 -0.061 0.000 1.249 58 I HN -0.061 nan 8.210 nan 0.000 0.429 59 V N 7.072 126.968 119.914 -0.030 0.000 2.394 59 V HA 0.433 4.554 4.120 0.002 0.000 0.282 59 V C 0.295 176.386 176.094 -0.005 0.000 1.031 59 V CA -0.493 61.800 62.300 -0.012 0.000 0.881 59 V CB 1.627 33.447 31.823 -0.004 0.000 0.982 59 V HN 0.442 nan 8.190 nan 0.000 0.451 63 T N 0.096 114.640 114.554 -0.017 0.000 2.711 63 T HA 0.545 4.896 4.350 0.002 0.000 0.302 63 T C -1.719 172.971 174.700 -0.016 0.000 1.373 63 T CA 0.119 62.208 62.100 -0.019 0.000 1.000 63 T CB 1.198 70.062 68.868 -0.007 0.000 1.483 63 T HN 1.099 nan 8.240 nan 0.000 0.499 64 D N 1.353 121.745 120.400 -0.013 0.000 2.383 64 D HA 0.182 4.823 4.640 0.002 0.000 0.248 64 D C 0.893 177.191 176.300 -0.003 0.000 1.170 64 D CA -0.388 53.606 54.000 -0.011 0.000 0.977 64 D CB 1.003 41.797 40.800 -0.011 0.000 1.120 64 D HN 0.431 nan 8.370 nan 0.000 0.481 65 Q N 0.051 119.850 119.800 -0.003 0.000 2.029 65 Q HA -0.249 4.092 4.340 0.002 0.000 0.209 65 Q C 1.683 177.689 176.000 0.010 0.000 0.999 65 Q CA 1.998 57.802 55.803 0.001 0.000 0.857 65 Q CB -0.203 28.534 28.738 -0.002 0.000 0.926 65 Q HN 0.485 nan 8.270 nan 0.000 0.415 66 E N -0.475 119.730 120.200 0.008 0.000 2.150 66 E HA -0.081 4.270 4.350 0.002 0.000 0.193 66 E C 1.780 178.389 176.600 0.016 0.000 0.985 66 E CA 1.050 57.457 56.400 0.012 0.000 0.814 66 E CB -0.443 29.262 29.700 0.008 0.000 0.752 66 E HN 0.481 nan 8.360 nan 0.000 0.466 67 A N 0.967 123.794 122.820 0.012 0.000 1.929 67 A HA -0.110 4.211 4.320 0.002 0.000 0.216 67 A C 2.170 179.770 177.584 0.026 0.000 1.176 67 A CA 0.842 52.888 52.037 0.015 0.000 0.628 67 A CB -0.415 18.590 19.000 0.007 0.000 0.816 67 A HN 0.218 nan 8.150 nan 0.000 0.444 68 L N 0.053 121.293 121.223 0.027 0.000 2.093 68 L HA -0.066 4.275 4.340 0.002 0.000 0.208 68 L C 2.395 179.311 176.870 0.076 0.000 1.085 68 L CA 2.130 56.994 54.840 0.039 0.000 0.755 68 L CB -0.786 41.286 42.059 0.023 0.000 0.904 68 L HN 0.508 nan 8.230 nan 0.000 0.435 69 R N -0.293 120.250 120.500 0.072 0.000 2.091 69 R HA -0.227 4.114 4.340 0.002 0.000 0.238 69 R C 2.429 178.776 176.300 0.078 0.000 1.136 69 R CA 1.895 58.055 56.100 0.100 0.000 0.959 69 R CB -0.276 30.059 30.300 0.059 0.000 0.856 69 R HN 0.370 nan 8.270 nan 0.000 0.437 70 K N 0.638 121.066 120.400 0.046 0.000 2.032 70 K HA -0.167 4.154 4.320 0.002 0.000 0.209 70 K C 2.074 178.700 176.600 0.043 0.000 1.048 70 K CA 1.899 58.203 56.287 0.029 0.000 0.927 70 K CB -0.213 32.299 32.500 0.019 0.000 0.712 70 K HN 0.249 nan 8.250 nan 0.000 0.441 71 I N 0.587 121.194 120.570 0.061 0.000 2.163 71 I HA -0.335 3.836 4.170 0.002 0.000 0.243 71 I C 2.691 178.879 176.117 0.120 0.000 1.085 71 I CA 1.723 63.066 61.300 0.070 0.000 1.347 71 I CB -0.584 37.451 38.000 0.059 0.000 1.044 71 I HN 0.431 nan 8.210 nan 0.000 0.408 72 H N 1.071 120.153 119.070 0.019 0.000 2.265 72 H HA -0.271 4.286 4.556 0.001 0.000 0.295 72 H C 2.383 177.725 175.328 0.023 0.000 1.084 72 H CA 2.096 58.160 56.048 0.026 0.000 1.261 72 H CB 0.039 29.816 29.762 0.024 0.000 1.360 72 H HN 0.382 nan 8.280 nan 0.000 0.487 73 Q N 0.028 119.782 119.800 -0.077 0.000 2.096 73 Q HA -0.160 4.182 4.340 0.002 0.000 0.204 73 Q C 2.599 178.574 176.000 -0.042 0.000 0.982 73 Q CA 1.536 57.258 55.803 -0.135 0.000 0.850 73 Q CB -0.032 28.643 28.738 -0.104 0.000 0.901 73 Q HN 0.488 nan 8.270 nan 0.000 0.422 74 R N 0.319 120.821 120.500 0.002 0.000 2.096 74 R HA -0.122 4.219 4.340 0.002 0.000 0.235 74 R C 2.649 178.965 176.300 0.027 0.000 1.127 74 R CA 1.601 57.710 56.100 0.014 0.000 0.968 74 R CB -0.520 29.793 30.300 0.022 0.000 0.861 74 R HN 0.348 nan 8.270 nan 0.000 0.440 75 S N 1.278 117.010 115.700 0.053 0.000 2.368 75 S HA -0.112 4.359 4.470 0.002 0.000 0.225 75 S C 2.153 176.787 174.600 0.057 0.000 1.030 75 S CA 0.922 59.162 58.200 0.067 0.000 0.999 75 S CB -0.517 62.745 63.200 0.104 0.000 0.844 75 S HN 0.215 nan 8.310 nan 0.000 0.459 76 L N 1.263 122.514 121.223 0.047 0.000 2.056 76 L HA -0.045 4.297 4.340 0.002 0.000 0.207 76 L C 2.948 179.825 176.870 0.012 0.000 1.078 76 L CA 1.615 56.471 54.840 0.027 0.000 0.749 76 L CB -0.620 41.430 42.059 -0.015 0.000 0.901 76 L HN 0.393 nan 8.230 nan 0.000 0.433 77 E N -0.054 120.147 120.200 0.001 0.000 2.153 77 E HA -0.166 4.185 4.350 0.002 0.000 0.194 77 E C 1.655 178.261 176.600 0.010 0.000 0.988 77 E CA 0.714 57.115 56.400 0.001 0.000 0.811 77 E CB 0.041 29.739 29.700 -0.004 0.000 0.746 77 E HN 0.349 nan 8.360 nan 0.000 0.466 78 R N 1.004 121.514 120.500 0.017 0.000 2.391 78 R HA 0.006 4.348 4.340 0.002 0.000 0.249 78 R C -0.455 175.859 176.300 0.023 0.000 0.957 78 R CA 0.171 56.282 56.100 0.020 0.000 1.093 78 R CB 0.046 30.359 30.300 0.023 0.000 1.156 78 R HN 0.105 nan 8.270 nan 0.000 0.526 79 D N 0.922 121.337 120.400 0.024 0.000 2.772 79 D HA -0.172 4.469 4.640 0.002 0.000 0.233 79 D C -0.274 176.045 176.300 0.032 0.000 1.143 79 D CA 0.944 54.960 54.000 0.027 0.000 0.700 79 D CB -0.738 40.075 40.800 0.022 0.000 1.076 79 D HN 0.186 nan 8.370 nan 0.000 0.430 80 I N 0.794 121.387 120.570 0.039 0.000 2.353 80 I HA 0.148 4.320 4.170 0.002 0.000 0.293 80 I C 1.096 177.244 176.117 0.052 0.000 0.992 80 I CA -0.078 61.247 61.300 0.042 0.000 1.268 80 I CB 1.311 39.337 38.000 0.043 0.000 1.387 80 I HN -0.270 nan 8.210 nan 0.000 0.478 81 T N 5.576 120.156 114.554 0.044 0.000 2.728 81 T HA 0.421 4.772 4.350 0.002 0.000 0.296 81 T C 0.552 175.277 174.700 0.041 0.000 0.940 81 T CA -0.422 61.706 62.100 0.046 0.000 1.013 81 T CB 0.578 69.467 68.868 0.034 0.000 0.912 81 T HN 0.768 nan 8.240 nan 0.000 0.484 82 T N 0.387 114.972 114.554 0.051 0.000 2.950 82 T HA 0.639 4.990 4.350 0.002 0.000 0.288 82 T C 0.064 174.774 174.700 0.017 0.000 1.035 82 T CA -0.953 61.171 62.100 0.039 0.000 1.028 82 T CB 1.306 70.207 68.868 0.055 0.000 1.109 82 T HN 0.296 nan 8.240 nan 0.000 0.514 83 S N 0.851 116.555 115.700 0.007 0.000 2.562 83 S HA 0.666 5.137 4.470 0.002 0.000 0.275 83 S C -0.715 173.881 174.600 -0.006 0.000 1.281 83 S CA -0.725 57.470 58.200 -0.009 0.000 1.045 83 S CB 0.523 63.730 63.200 0.011 0.000 0.962 83 S HN 0.677 nan 8.310 nan 0.000 0.503 84 L N 2.729 123.932 121.223 -0.034 0.000 2.445 84 L HA 0.577 4.918 4.340 0.002 0.000 0.262 84 L C -1.815 175.064 176.870 0.016 0.000 0.974 84 L CA -0.483 54.359 54.840 0.003 0.000 0.822 84 L CB 1.791 43.881 42.059 0.051 0.000 1.339 84 L HN 0.762 nan 8.230 nan 0.000 0.409 85 Y N 4.920 125.175 120.300 -0.075 0.000 2.354 85 Y HA 0.669 5.220 4.550 0.002 0.000 0.330 85 Y C -0.502 175.314 175.900 -0.141 0.000 1.011 85 Y CA -0.935 57.079 58.100 -0.144 0.000 1.099 85 Y CB 1.484 39.825 38.460 -0.199 0.000 1.179 85 Y HN 0.603 nan 8.280 nan 0.000 0.442 86 I N 1.377 121.959 120.570 0.021 0.000 2.707 86 I HA 0.483 4.654 4.170 0.002 0.000 0.309 86 I C 0.989 177.047 176.117 -0.098 0.000 1.001 86 I CA -0.659 60.606 61.300 -0.060 0.000 1.129 86 I CB 1.956 39.856 38.000 -0.168 0.000 1.308 86 I HN 0.728 nan 8.210 nan 0.000 0.466 87 E N 2.020 122.166 120.200 -0.089 0.000 2.097 87 E HA -0.192 4.159 4.350 0.002 0.000 0.196 87 E C 0.492 177.103 176.600 0.017 0.000 1.000 87 E CA 1.490 57.904 56.400 0.022 0.000 0.804 87 E CB 0.179 29.901 29.700 0.036 0.000 0.740 87 E HN 0.759 nan 8.360 nan 0.000 0.454 91 A N 0.072 123.004 122.820 0.187 0.000 2.072 91 A HA 0.322 4.643 4.320 0.002 0.000 0.216 91 A C 1.198 178.827 177.584 0.075 0.000 1.156 91 A CA 1.742 53.857 52.037 0.130 0.000 0.701 91 A CB -0.390 18.674 19.000 0.106 0.000 0.816 91 A HN 0.290 nan 8.150 nan 0.000 0.458 92 T N -5.566 109.005 114.554 0.028 0.000 2.883 92 T HA 0.548 4.899 4.350 0.002 0.000 0.296 92 T C 0.418 175.054 174.700 -0.106 0.000 1.117 92 T CA 0.112 62.188 62.100 -0.040 0.000 1.006 92 T CB 1.588 70.451 68.868 -0.008 0.000 1.191 92 T HN 0.394 nan 8.240 nan 0.000 0.508 93 G N 0.297 108.945 108.800 -0.253 0.000 3.605 93 G HA2 0.284 4.245 3.960 0.002 0.000 0.277 93 G HA3 0.284 4.245 3.960 0.002 0.000 0.277 93 G C -0.069 174.674 174.900 -0.262 0.000 1.093 93 G CA -0.328 44.638 45.100 -0.224 0.000 0.821 93 G HN 0.771 nan 8.290 nan 0.000 0.532 94 H N 0.142 119.203 119.070 -0.016 0.000 2.481 94 H HA 0.175 4.732 4.556 0.002 0.000 0.333 94 H C 0.372 175.669 175.328 -0.051 0.000 1.066 94 H CA -0.712 55.327 56.048 -0.016 0.000 1.209 94 H CB 2.348 32.105 29.762 -0.008 0.000 1.445 94 H HN 0.255 nan 8.280 nan 0.000 0.488 95 D N 3.615 124.063 120.400 0.081 0.000 2.104 95 D HA -0.175 4.466 4.640 0.002 0.000 0.194 95 D C 2.002 178.294 176.300 -0.013 0.000 0.994 95 D CA 1.845 55.844 54.000 -0.002 0.000 0.830 95 D CB 0.306 41.114 40.800 0.013 0.000 0.959 95 D HN 0.614 nan 8.370 nan 0.000 0.452 96 A N 0.465 123.293 122.820 0.013 0.000 1.892 96 A HA -0.074 4.248 4.320 0.002 0.000 0.218 96 A C 2.416 179.995 177.584 -0.008 0.000 1.188 96 A CA 2.547 54.580 52.037 -0.007 0.000 0.631 96 A CB -1.261 17.730 19.000 -0.015 0.000 0.822 96 A HN 0.397 nan 8.150 nan 0.000 0.447 97 A N -0.275 122.561 122.820 0.026 0.000 1.930 97 A HA -0.141 4.180 4.320 0.002 0.000 0.217 97 A C 1.926 179.495 177.584 -0.026 0.000 1.175 97 A CA 1.692 53.742 52.037 0.022 0.000 0.627 97 A CB -0.533 18.525 19.000 0.097 0.000 0.815 97 A HN 0.539 nan 8.150 nan 0.000 0.443 98 N N -0.144 118.523 118.700 -0.055 0.000 2.171 98 N HA -0.078 4.664 4.740 0.002 0.000 0.184 98 N C 1.805 177.254 175.510 -0.101 0.000 1.021 98 N CA 1.081 54.058 53.050 -0.122 0.000 0.854 98 N CB -0.413 37.933 38.487 -0.235 0.000 0.994 98 N HN 0.483 nan 8.380 nan 0.000 0.426 99 R N 0.776 121.215 120.500 -0.101 0.000 2.096 99 R HA -0.111 4.230 4.340 0.002 0.000 0.235 99 R C 2.142 178.435 176.300 -0.011 0.000 1.127 99 R CA 1.018 57.077 56.100 -0.069 0.000 0.968 99 R CB -0.189 30.063 30.300 -0.081 0.000 0.861 99 R HN 0.413 nan 8.270 nan 0.000 0.440 100 Q N 0.542 120.305 119.800 -0.061 0.000 2.020 100 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 100 Q C 2.090 177.854 176.000 -0.393 0.000 0.982 100 Q CA 1.640 57.358 55.803 -0.142 0.000 0.838 100 Q CB -0.052 28.628 28.738 -0.097 0.000 0.899 100 Q HN 0.193 nan 8.270 nan 0.000 0.423 101 V N 0.340 120.081 119.914 -0.290 0.000 2.427 101 V HA -0.204 3.917 4.120 0.002 0.000 0.248 101 V C 1.957 178.030 176.094 -0.035 0.000 1.051 101 V CA 1.785 63.903 62.300 -0.305 0.000 1.048 101 V CB -0.574 31.240 31.823 -0.015 0.000 0.666 101 V HN 0.543 nan 8.190 nan 0.000 0.456 102 F N 1.765 121.657 119.950 -0.096 0.000 2.120 102 F HA -0.257 4.271 4.527 0.001 0.000 0.300 102 F C 2.717 178.551 175.800 0.056 0.000 1.095 102 F CA 2.155 60.154 58.000 -0.001 0.000 1.249 102 F CB -0.491 38.457 39.000 -0.086 0.000 0.995 102 F HN 0.344 nan 8.300 nan 0.000 0.480 103 S N -1.521 114.234 115.700 0.091 0.000 2.507 103 S HA -0.211 4.260 4.470 0.002 0.000 0.235 103 S C 1.464 176.093 174.600 0.049 0.000 0.988 103 S CA 1.255 59.486 58.200 0.052 0.000 0.944 103 S CB -1.328 61.917 63.200 0.075 0.000 0.762 103 S HN 0.702 nan 8.310 nan 0.000 0.526 104 H N -0.690 118.309 119.070 -0.118 0.000 2.539 104 H HA 0.343 4.900 4.556 0.002 0.000 0.267 104 H C -0.578 174.299 175.328 -0.751 0.000 0.982 104 H CA -0.198 55.603 56.048 -0.411 0.000 1.146 104 H CB 0.136 29.590 29.762 -0.514 0.000 1.382 104 H HN 0.409 nan 8.280 nan 0.000 0.577 105 F N -0.679 119.239 119.950 -0.053 0.000 2.603 105 F HA 0.425 4.953 4.527 0.002 0.000 0.317 105 F C 0.124 175.831 175.800 -0.154 0.000 1.066 105 F CA -0.946 56.989 58.000 -0.109 0.000 0.941 105 F CB 2.071 40.984 39.000 -0.145 0.000 1.291 105 F HN -0.236 nan 8.300 nan 0.000 0.472 106 S N 0.789 116.548 115.700 0.098 0.000 2.677 106 S HA 0.402 4.873 4.470 0.002 0.000 0.304 106 S C -2.104 172.528 174.600 0.054 0.000 1.108 106 S CA -1.265 56.953 58.200 0.030 0.000 0.944 106 S CB 2.159 65.365 63.200 0.009 0.000 1.127 106 S HN 0.305 nan 8.310 nan 0.000 0.511 107 P HA -0.104 nan 4.420 nan 0.000 0.218 107 P C 0.476 177.768 177.300 -0.012 0.000 1.146 107 P CA 1.119 64.186 63.100 -0.054 0.000 0.813 107 P CB 0.080 31.556 31.700 -0.372 0.000 0.778 108 D N -1.630 118.767 120.400 -0.005 0.000 2.234 108 D HA -0.064 4.577 4.640 0.002 0.000 0.205 108 D C 1.695 178.022 176.300 0.045 0.000 0.962 108 D CA 1.801 55.808 54.000 0.011 0.000 0.855 108 D CB -0.175 40.627 40.800 0.004 0.000 0.951 108 D HN 0.329 nan 8.370 nan 0.000 0.500 109 T N -2.456 112.148 114.554 0.084 0.000 2.975 109 T HA 0.422 4.774 4.350 0.002 0.000 0.257 109 T C 0.801 175.595 174.700 0.157 0.000 1.003 109 T CA -0.245 61.941 62.100 0.143 0.000 0.932 109 T CB 0.508 69.497 68.868 0.201 0.000 1.087 109 T HN 0.025 nan 8.240 nan 0.000 0.512 110 A N 1.693 124.562 122.820 0.082 0.000 2.445 110 A HA 0.513 4.834 4.320 0.002 0.000 0.242 110 A C 0.104 177.592 177.584 -0.161 0.000 1.075 110 A CA -0.388 51.574 52.037 -0.125 0.000 0.777 110 A CB 0.155 19.107 19.000 -0.081 0.000 1.013 110 A HN 0.489 nan 8.150 nan 0.000 0.493 111 K N 2.016 122.235 120.400 -0.301 0.000 2.291 111 K HA 0.357 4.678 4.320 0.002 0.000 0.242 111 K C -0.959 175.565 176.600 -0.128 0.000 1.098 111 K CA -0.308 55.878 56.287 -0.168 0.000 1.036 111 K CB 0.888 33.288 32.500 -0.167 0.000 1.655 111 K HN 0.457 nan 8.250 nan 0.000 0.432 112 V N 3.003 122.870 119.914 -0.077 0.000 2.529 112 V HA -0.060 4.062 4.120 0.002 0.000 0.292 112 V C 1.387 177.467 176.094 -0.024 0.000 1.028 112 V CA 0.133 62.399 62.300 -0.057 0.000 1.074 112 V CB 0.920 32.702 31.823 -0.068 0.000 0.958 112 V HN 0.575 nan 8.190 nan 0.000 0.481 113 V N 1.855 121.767 119.914 -0.004 0.000 3.661 113 V HA 0.701 4.822 4.120 0.002 0.000 0.271 113 V C 0.723 176.799 176.094 -0.029 0.000 1.315 113 V CA 0.936 63.235 62.300 -0.001 0.000 1.072 113 V CB -0.025 31.822 31.823 0.040 0.000 0.830 113 V HN 0.967 nan 8.190 nan 0.000 0.443 117 L N -1.369 119.860 121.223 0.010 0.000 2.415 117 L HA 0.935 5.276 4.340 0.002 0.000 0.256 117 L C -0.373 176.499 176.870 0.003 0.000 1.010 117 L CA -1.063 53.784 54.840 0.013 0.000 0.826 117 L CB 1.433 43.507 42.059 0.024 0.000 1.405 117 L HN 0.939 nan 8.230 nan 0.000 0.410 118 R N 0.988 121.491 120.500 0.004 0.000 2.451 118 R HA 0.931 5.272 4.340 0.002 0.000 0.307 118 R C -1.452 174.855 176.300 0.012 0.000 0.965 118 R CA -0.026 56.073 56.100 -0.001 0.000 0.865 118 R CB 1.512 31.806 30.300 -0.010 0.000 1.174 118 R HN 1.233 nan 8.270 nan 0.000 0.455 119 A N 3.321 126.151 122.820 0.016 0.000 2.602 119 A HA 0.353 4.675 4.320 0.002 0.000 0.290 119 A C -1.536 176.066 177.584 0.030 0.000 1.114 119 A CA -0.922 51.130 52.037 0.025 0.000 0.683 119 A CB 1.245 20.260 19.000 0.025 0.000 1.281 119 A HN 0.724 nan 8.150 nan 0.000 0.416 120 D N 1.253 121.674 120.400 0.034 0.000 2.658 120 D HA 0.073 4.714 4.640 0.002 0.000 0.230 120 D C 1.832 178.153 176.300 0.034 0.000 1.118 120 D CA 0.849 54.872 54.000 0.038 0.000 0.848 120 D CB 0.566 41.386 40.800 0.033 0.000 1.160 120 D HN 0.559 nan 8.370 nan 0.000 0.497 121 R N 3.883 124.407 120.500 0.040 0.000 2.113 121 R HA -0.291 4.050 4.340 0.002 0.000 0.244 121 R C 1.686 178.003 176.300 0.028 0.000 1.142 121 R CA 1.494 57.615 56.100 0.036 0.000 0.953 121 R CB -0.265 30.062 30.300 0.045 0.000 0.860 121 R HN 0.368 nan 8.270 nan 0.000 0.438 122 K N 0.895 121.311 120.400 0.027 0.000 2.097 122 K HA -0.097 4.224 4.320 0.002 0.000 0.206 122 K C 2.157 178.769 176.600 0.020 0.000 1.049 122 K CA 1.476 57.776 56.287 0.022 0.000 0.933 122 K CB -0.093 32.419 32.500 0.020 0.000 0.717 122 K HN 0.247 nan 8.250 nan 0.000 0.442 123 I N 0.685 121.268 120.570 0.022 0.000 2.163 123 I HA -0.300 3.872 4.170 0.002 0.000 0.243 123 I C 2.188 178.318 176.117 0.022 0.000 1.085 123 I CA 1.001 62.314 61.300 0.021 0.000 1.347 123 I CB -0.177 37.837 38.000 0.023 0.000 1.044 123 I HN -0.021 nan 8.210 nan 0.000 0.408 124 V N 0.750 120.677 119.914 0.022 0.000 2.332 124 V HA -0.331 3.790 4.120 0.002 0.000 0.248 124 V C 2.089 178.194 176.094 0.019 0.000 1.055 124 V CA 2.098 64.411 62.300 0.021 0.000 1.038 124 V CB -0.743 31.091 31.823 0.018 0.000 0.651 124 V HN 0.431 nan 8.190 nan 0.000 0.450 125 D N 0.057 120.468 120.400 0.018 0.000 2.123 125 D HA -0.164 4.477 4.640 0.002 0.000 0.196 125 D C 2.234 178.544 176.300 0.016 0.000 0.992 125 D CA 1.292 55.302 54.000 0.016 0.000 0.833 125 D CB -0.241 40.569 40.800 0.016 0.000 0.954 125 D HN 0.475 nan 8.370 nan 0.000 0.455 126 K N 0.306 120.716 120.400 0.016 0.000 2.057 126 K HA -0.060 4.261 4.320 0.002 0.000 0.207 126 K C 2.404 179.015 176.600 0.018 0.000 1.049 126 K CA 0.607 56.904 56.287 0.016 0.000 0.931 126 K CB -0.072 32.437 32.500 0.015 0.000 0.714 126 K HN 0.187 nan 8.250 nan 0.000 0.440 127 I N 1.328 121.911 120.570 0.021 0.000 2.226 127 I HA -0.234 3.937 4.170 0.002 0.000 0.245 127 I C 2.407 178.540 176.117 0.027 0.000 1.100 127 I CA 1.602 62.918 61.300 0.026 0.000 1.374 127 I CB -0.404 37.615 38.000 0.032 0.000 1.057 127 I HN 0.302 nan 8.210 nan 0.000 0.413 128 T N -2.125 112.443 114.554 0.023 0.000 3.129 128 T HA 0.037 4.388 4.350 0.002 0.000 0.251 128 T C 0.818 175.528 174.700 0.017 0.000 1.117 128 T CA -0.280 61.833 62.100 0.021 0.000 1.034 128 T CB -0.251 68.628 68.868 0.019 0.000 0.968 128 T HN 0.068 nan 8.240 nan 0.000 0.526 129 K N 1.058 121.467 120.400 0.015 0.000 2.491 129 K HA 0.301 4.623 4.320 0.002 0.000 0.279 129 K C 1.358 177.964 176.600 0.010 0.000 1.026 129 K CA 1.175 57.469 56.287 0.011 0.000 1.070 129 K CB -0.251 32.255 32.500 0.010 0.000 0.887 129 K HN 0.482 nan 8.250 nan 0.000 0.481 130 G N 1.982 110.786 108.800 0.006 0.000 2.391 130 G HA2 -0.227 3.734 3.960 0.002 0.000 0.204 130 G HA3 -0.227 3.734 3.960 0.002 0.000 0.204 130 G C 0.027 174.928 174.900 0.001 0.000 1.012 130 G CA -0.147 44.955 45.100 0.004 0.000 0.651 130 G HN 0.869 nan 8.290 nan 0.000 0.494 131 A N 0.855 123.677 122.820 0.004 0.000 2.386 131 A HA 0.631 4.952 4.320 0.002 0.000 0.248 131 A C 0.399 177.980 177.584 -0.005 0.000 1.082 131 A CA 0.370 52.407 52.037 0.000 0.000 0.789 131 A CB 0.648 19.653 19.000 0.009 0.000 1.025 131 A HN 0.230 nan 8.150 nan 0.000 0.490 132 K N 1.300 121.690 120.400 -0.016 0.000 2.164 132 K HA 0.454 4.775 4.320 0.002 0.000 0.258 132 K C -0.755 175.837 176.600 -0.014 0.000 0.951 132 K CA -0.647 55.627 56.287 -0.022 0.000 0.844 132 K CB 1.174 33.648 32.500 -0.045 0.000 1.099 132 K HN 0.615 nan 8.250 nan 0.000 0.435 133 L N 3.412 124.634 121.223 -0.001 0.000 2.525 133 L HA -0.030 4.311 4.340 0.002 0.000 0.278 133 L C 1.070 177.956 176.870 0.026 0.000 1.218 133 L CA 0.561 55.415 54.840 0.024 0.000 0.878 133 L CB 0.022 42.095 42.059 0.023 0.000 1.127 133 L HN 0.439 nan 8.230 nan 0.000 0.492 134 H N 2.908 121.970 119.070 -0.013 0.000 2.764 134 H HA 0.343 4.901 4.556 0.002 0.000 0.341 134 H C -0.077 175.242 175.328 -0.014 0.000 1.072 134 H CA -0.000 56.038 56.048 -0.016 0.000 1.444 134 H CB 1.209 30.959 29.762 -0.020 0.000 1.458 134 H HN 0.763 nan 8.280 nan 0.000 0.572 135 A N 0.000 122.862 122.820 0.069 0.000 2.254 135 A HA 0.000 4.321 4.320 0.002 0.000 0.244 135 A CA 0.000 52.092 52.037 0.091 0.000 0.836 135 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486