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 3cc4_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 D N 1.802 122.208 120.400 0.009 0.000 2.471 2 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 2 D C 0.494 176.817 176.300 0.038 0.000 1.116 2 D CA -0.900 53.112 54.000 0.021 0.000 0.853 2 D CB 0.953 41.762 40.800 0.015 0.000 1.123 2 D HN 0.595 nan 8.370 nan 0.000 0.540 3 L N 2.599 123.866 121.223 0.073 0.000 2.667 3 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 3 L C 2.024 179.005 176.870 0.185 0.000 1.138 3 L CA -0.020 54.910 54.840 0.150 0.000 0.921 3 L CB -0.037 42.177 42.059 0.259 0.000 1.180 3 L HN 0.328 nan 8.230 nan 0.000 0.487 4 S N 0.447 116.201 115.700 0.090 0.000 2.399 4 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 4 S C 2.155 176.792 174.600 0.061 0.000 1.022 4 S CA 0.963 59.196 58.200 0.055 0.000 0.983 4 S CB -0.197 63.017 63.200 0.023 0.000 0.803 4 S HN 0.395 nan 8.310 nan 0.000 0.480 5 A N 1.491 124.350 122.820 0.065 0.000 1.898 5 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 5 A C 2.287 179.922 177.584 0.085 0.000 1.181 5 A CA 1.439 53.510 52.037 0.056 0.000 0.620 5 A CB -0.753 18.271 19.000 0.039 0.000 0.819 5 A HN 0.496 nan 8.150 nan 0.000 0.442 6 Q N 0.004 119.883 119.800 0.133 0.000 2.167 6 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 6 Q C 1.999 178.193 176.000 0.324 0.000 0.970 6 Q CA 1.307 57.229 55.803 0.198 0.000 0.855 6 Q CB -0.106 28.727 28.738 0.160 0.000 0.911 6 Q HN 0.416 nan 8.270 nan 0.000 0.438 7 K N 0.268 120.827 120.400 0.265 0.000 2.097 7 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 7 K C 1.979 178.594 176.600 0.026 0.000 1.049 7 K CA 1.102 57.404 56.287 0.024 0.000 0.933 7 K CB -0.144 32.272 32.500 -0.141 0.000 0.717 7 K HN 0.186 nan 8.250 nan 0.000 0.442 8 R N 0.791 121.317 120.500 0.045 0.000 2.090 8 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 8 R C 2.340 178.668 176.300 0.046 0.000 1.110 8 R CA 0.712 56.831 56.100 0.031 0.000 0.973 8 R CB -0.062 30.254 30.300 0.026 0.000 0.869 8 R HN 0.083 nan 8.270 nan 0.000 0.440 9 L N 0.093 121.357 121.223 0.069 0.000 2.072 9 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 9 L C 2.685 179.603 176.870 0.080 0.000 1.079 9 L CA 1.081 55.961 54.840 0.066 0.000 0.752 9 L CB -0.480 41.617 42.059 0.064 0.000 0.906 9 L HN 0.266 nan 8.230 nan 0.000 0.436 10 A N 0.179 123.074 122.820 0.126 0.000 1.933 10 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 10 A C 2.507 180.145 177.584 0.090 0.000 1.175 10 A CA 1.615 53.741 52.037 0.148 0.000 0.628 10 A CB -0.595 18.577 19.000 0.287 0.000 0.814 10 A HN 0.385 nan 8.150 nan 0.000 0.444 11 A N -0.451 122.403 122.820 0.056 0.000 1.969 11 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 11 A C 1.822 179.424 177.584 0.030 0.000 1.169 11 A CA 2.060 54.115 52.037 0.030 0.000 0.635 11 A CB -0.479 18.526 19.000 0.008 0.000 0.810 11 A HN 0.533 nan 8.150 nan 0.000 0.445 12 D N -1.149 119.271 120.400 0.034 0.000 2.183 12 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 12 D C 1.822 178.141 176.300 0.031 0.000 0.962 12 D CA 1.053 55.070 54.000 0.028 0.000 0.849 12 D CB 0.083 40.898 40.800 0.026 0.000 0.978 12 D HN 0.093 nan 8.370 nan 0.000 0.488 13 V N 0.526 120.464 119.914 0.040 0.000 2.261 13 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 13 V C 2.406 178.524 176.094 0.040 0.000 1.047 13 V CA 1.321 63.645 62.300 0.040 0.000 1.015 13 V CB -0.407 31.446 31.823 0.049 0.000 0.642 13 V HN 0.303 nan 8.190 nan 0.000 0.446 14 L N -0.436 120.817 121.223 0.049 0.000 2.478 14 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 14 L C 0.941 177.831 176.870 0.033 0.000 1.140 14 L CA 0.793 55.661 54.840 0.046 0.000 0.842 14 L CB -0.582 41.513 42.059 0.060 0.000 0.953 14 L HN 0.476 nan 8.230 nan 0.000 0.452 15 D N -0.017 120.400 120.400 0.029 0.000 2.737 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 15 D C -0.812 175.499 176.300 0.018 0.000 1.157 15 D CA 0.283 54.295 54.000 0.021 0.000 0.694 15 D CB -0.429 40.382 40.800 0.018 0.000 1.021 15 D HN -0.047 nan 8.370 nan 0.000 0.420 16 V N -0.037 119.888 119.914 0.019 0.000 3.114 16 V HA 0.815 4.935 4.120 -0.000 0.000 0.308 16 V C 1.206 177.306 176.094 0.009 0.000 1.168 16 V CA -0.460 61.849 62.300 0.015 0.000 1.015 16 V CB 2.174 34.010 31.823 0.022 0.000 1.050 16 V HN 0.338 nan 8.190 nan 0.000 0.433 17 G N 0.817 109.619 108.800 0.004 0.000 2.491 17 G HA2 0.212 4.172 3.960 -0.000 0.000 0.242 17 G HA3 0.212 4.172 3.960 -0.000 0.000 0.242 17 G C 0.603 175.495 174.900 -0.012 0.000 1.266 17 G CA -0.081 45.017 45.100 -0.003 0.000 0.844 17 G HN 0.840 nan 8.290 nan 0.000 0.571 18 K N 0.813 121.201 120.400 -0.020 0.000 2.160 18 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 18 K C 1.943 178.507 176.600 -0.060 0.000 1.047 18 K CA 1.417 57.678 56.287 -0.043 0.000 0.930 18 K CB 0.045 32.521 32.500 -0.039 0.000 0.720 18 K HN 0.503 nan 8.250 nan 0.000 0.450 19 N N 0.105 118.783 118.700 -0.038 0.000 2.494 19 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 19 N C 1.166 176.664 175.510 -0.020 0.000 1.076 19 N CA 0.619 53.648 53.050 -0.034 0.000 0.908 19 N CB 0.200 38.674 38.487 -0.020 0.000 0.967 19 N HN 0.178 nan 8.380 nan 0.000 0.449 20 R N 0.574 121.066 120.500 -0.013 0.000 2.312 20 R HA 0.111 4.451 4.340 -0.000 0.000 0.205 20 R C 0.475 176.792 176.300 0.028 0.000 0.904 20 R CA -0.103 56.002 56.100 0.009 0.000 1.052 20 R CB 0.573 30.878 30.300 0.008 0.000 1.014 20 R HN -0.049 nan 8.270 nan 0.000 0.503 21 V N 0.323 120.231 119.914 -0.009 0.000 2.530 21 V HA 0.216 4.336 4.120 -0.000 0.000 0.282 21 V C -1.090 175.004 176.094 -0.000 0.000 1.048 21 V CA -0.624 61.677 62.300 0.001 0.000 0.997 21 V CB 0.841 32.631 31.823 -0.055 0.000 0.987 21 V HN 0.269 nan 8.190 nan 0.000 0.477 22 W N 7.483 128.744 121.300 -0.065 0.000 2.573 22 W HA 0.721 5.381 4.660 0.000 0.000 0.326 22 W C -1.556 175.088 176.519 0.209 0.000 1.049 22 W CA -1.043 56.298 57.345 -0.008 0.000 1.220 22 W CB 1.702 31.180 29.460 0.030 0.000 1.373 22 W HN 0.495 nan 8.180 nan 0.000 0.507 23 F N 5.088 124.701 119.950 -0.561 0.000 2.495 23 F HA 0.243 4.770 4.527 -0.000 0.000 0.327 23 F C 0.461 175.500 175.800 -1.268 0.000 1.103 23 F CA -1.871 55.749 58.000 -0.633 0.000 0.949 23 F CB 1.256 40.045 39.000 -0.352 0.000 1.142 23 F HN 0.307 nan 8.300 nan 0.000 0.457 24 N N 4.703 122.874 118.700 -0.881 0.000 2.452 24 N HA 0.083 4.823 4.740 -0.000 0.000 0.266 24 N C -1.876 173.397 175.510 -0.396 0.000 1.209 24 N CA -1.004 51.561 53.050 -0.807 0.000 0.929 24 N CB 1.530 39.832 38.487 -0.307 0.000 1.063 24 N HN 0.196 nan 8.380 nan 0.000 0.472 25 P HA -0.076 nan 4.420 nan 0.000 0.219 25 P C 0.243 177.491 177.300 -0.086 0.000 1.146 25 P CA 1.256 64.273 63.100 -0.139 0.000 0.808 25 P CB 0.350 32.011 31.700 -0.066 0.000 0.779 26 E N -1.067 119.090 120.200 -0.072 0.000 2.442 26 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 26 E C 1.194 177.759 176.600 -0.059 0.000 1.030 26 E CA 0.224 56.599 56.400 -0.042 0.000 0.869 26 E CB 0.050 29.744 29.700 -0.009 0.000 0.857 26 E HN 0.243 nan 8.360 nan 0.000 0.505 27 R N 0.553 120.995 120.500 -0.097 0.000 2.633 27 R HA 0.166 4.506 4.340 -0.000 0.000 0.348 27 R C 1.190 177.401 176.300 -0.148 0.000 1.100 27 R CA -0.071 55.963 56.100 -0.111 0.000 1.068 27 R CB 0.343 30.576 30.300 -0.113 0.000 1.351 27 R HN 0.169 nan 8.270 nan 0.000 0.575 28 Q N 0.065 119.788 119.800 -0.128 0.000 2.135 28 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 28 Q C 2.011 177.943 176.000 -0.112 0.000 0.981 28 Q CA 1.792 57.521 55.803 -0.123 0.000 0.856 28 Q CB -0.036 28.658 28.738 -0.073 0.000 0.902 28 Q HN 0.468 nan 8.270 nan 0.000 0.425 29 G N 0.747 109.495 108.800 -0.086 0.000 2.421 29 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 29 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 29 G C 0.945 175.796 174.900 -0.082 0.000 1.143 29 G CA 0.758 45.815 45.100 -0.070 0.000 0.784 29 G HN 0.243 nan 8.290 nan 0.000 0.541 30 D N 0.518 120.859 120.400 -0.098 0.000 2.194 30 D HA 0.001 4.641 4.640 -0.000 0.000 0.204 30 D C 2.457 178.674 176.300 -0.138 0.000 0.964 30 D CA 0.367 54.307 54.000 -0.100 0.000 0.846 30 D CB 0.119 40.864 40.800 -0.092 0.000 0.962 30 D HN 0.373 nan 8.370 nan 0.000 0.490 31 I N 1.061 121.510 120.570 -0.202 0.000 2.617 31 I HA -0.102 4.068 4.170 -0.000 0.000 0.256 31 I C 2.421 178.417 176.117 -0.202 0.000 1.167 31 I CA 0.324 61.446 61.300 -0.297 0.000 1.469 31 I CB -0.045 37.616 38.000 -0.565 0.000 1.098 31 I HN -0.123 nan 8.210 nan 0.000 0.436 32 A N 0.481 123.219 122.820 -0.138 0.000 1.969 32 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 32 A C 1.748 179.294 177.584 -0.063 0.000 1.169 32 A CA 1.607 53.595 52.037 -0.081 0.000 0.635 32 A CB -0.341 18.623 19.000 -0.060 0.000 0.810 32 A HN 0.314 nan 8.150 nan 0.000 0.445 33 D N 0.082 120.442 120.400 -0.068 0.000 2.349 33 D HA 0.202 4.842 4.640 -0.000 0.000 0.215 33 D C 0.735 177.005 176.300 -0.051 0.000 1.016 33 D CA 0.775 54.744 54.000 -0.051 0.000 0.870 33 D CB -0.115 40.657 40.800 -0.047 0.000 0.917 33 D HN 0.362 nan 8.370 nan 0.000 0.524 34 A N 1.506 124.284 122.820 -0.070 0.000 2.666 34 A HA 0.138 4.458 4.320 -0.000 0.000 0.301 34 A C 1.253 178.814 177.584 -0.039 0.000 1.470 34 A CA -0.211 51.788 52.037 -0.063 0.000 1.159 34 A CB -0.346 18.595 19.000 -0.098 0.000 1.116 34 A HN -0.036 nan 8.150 nan 0.000 0.548 35 I N 1.615 122.170 120.570 -0.025 0.000 2.364 35 I HA -0.033 4.137 4.170 -0.000 0.000 0.241 35 I C 1.887 178.001 176.117 -0.005 0.000 1.082 35 I CA 1.765 63.057 61.300 -0.013 0.000 1.401 35 I CB -1.460 36.534 38.000 -0.011 0.000 1.126 35 I HN 0.647 nan 8.210 nan 0.000 0.429 36 T N -1.152 113.398 114.554 -0.006 0.000 2.824 36 T HA 0.283 4.633 4.350 -0.000 0.000 0.277 36 T C 1.186 175.888 174.700 0.003 0.000 0.975 36 T CA -0.483 61.617 62.100 -0.000 0.000 0.966 36 T CB 1.508 70.375 68.868 -0.001 0.000 1.054 36 T HN 0.069 nan 8.240 nan 0.000 0.533 37 R N -0.209 120.296 120.500 0.008 0.000 2.189 37 R HA 0.000 4.340 4.340 -0.000 0.000 0.218 37 R C 2.251 178.558 176.300 0.011 0.000 1.074 37 R CA 1.012 57.120 56.100 0.014 0.000 0.991 37 R CB -0.200 30.110 30.300 0.016 0.000 0.883 37 R HN 0.732 nan 8.270 nan 0.000 0.457 38 E N 0.791 120.994 120.200 0.005 0.000 2.152 38 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 38 E C 1.019 177.618 176.600 -0.001 0.000 0.983 38 E CA 1.227 57.629 56.400 0.003 0.000 0.818 38 E CB 0.069 29.770 29.700 0.001 0.000 0.758 38 E HN 0.155 nan 8.360 nan 0.000 0.467 39 D N -0.699 119.697 120.400 -0.007 0.000 2.178 39 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 39 D C 1.847 178.133 176.300 -0.023 0.000 0.974 39 D CA 0.769 54.758 54.000 -0.018 0.000 0.841 39 D CB -0.055 40.730 40.800 -0.025 0.000 0.953 39 D HN 0.104 nan 8.370 nan 0.000 0.478 40 V N 0.734 120.641 119.914 -0.012 0.000 2.379 40 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 40 V C 2.379 178.480 176.094 0.012 0.000 1.044 40 V CA 1.329 63.627 62.300 -0.004 0.000 1.036 40 V CB -0.283 31.554 31.823 0.024 0.000 0.664 40 V HN 0.110 nan 8.190 nan 0.000 0.453 41 R N -0.275 120.234 120.500 0.015 0.000 2.115 41 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 41 R C 2.326 178.635 176.300 0.015 0.000 1.111 41 R CA 1.366 57.478 56.100 0.021 0.000 0.976 41 R CB -0.198 30.112 30.300 0.018 0.000 0.870 41 R HN 0.586 nan 8.270 nan 0.000 0.445 42 E N 0.791 120.994 120.200 0.004 0.000 2.106 42 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 42 E C 1.762 178.362 176.600 -0.000 0.000 0.984 42 E CA 0.837 57.237 56.400 0.000 0.000 0.806 42 E CB 0.112 29.807 29.700 -0.008 0.000 0.750 42 E HN 0.274 nan 8.360 nan 0.000 0.458 43 L N 0.024 121.242 121.223 -0.009 0.000 2.395 43 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 43 L C 2.180 179.063 176.870 0.022 0.000 1.130 43 L CA 0.060 54.891 54.840 -0.015 0.000 0.826 43 L CB 0.159 42.178 42.059 -0.066 0.000 0.941 43 L HN 0.052 nan 8.230 nan 0.000 0.451 44 V N -0.508 119.429 119.914 0.038 0.000 2.407 44 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 44 V C 1.906 178.033 176.094 0.055 0.000 1.041 44 V CA 1.589 63.928 62.300 0.066 0.000 1.040 44 V CB -0.322 31.539 31.823 0.064 0.000 0.671 44 V HN 0.394 nan 8.190 nan 0.000 0.455 45 D N 0.015 120.437 120.400 0.037 0.000 2.178 45 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 45 D C 2.113 178.432 176.300 0.031 0.000 0.974 45 D CA 0.955 54.973 54.000 0.030 0.000 0.841 45 D CB -0.096 40.716 40.800 0.020 0.000 0.953 45 D HN 0.522 nan 8.370 nan 0.000 0.478 46 E N -0.422 119.796 120.200 0.031 0.000 2.427 46 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 46 E C 1.257 177.890 176.600 0.054 0.000 1.028 46 E CA 0.488 56.907 56.400 0.031 0.000 0.864 46 E CB 0.219 29.929 29.700 0.016 0.000 0.813 46 E HN 0.299 nan 8.360 nan 0.000 0.514 47 G N 0.477 109.322 108.800 0.075 0.000 2.176 47 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G C 1.031 176.052 174.900 0.201 0.000 0.979 47 G CA 0.415 45.587 45.100 0.120 0.000 0.641 47 G HN 0.419 nan 8.290 nan 0.000 0.530 48 A N -0.476 122.426 122.820 0.137 0.000 1.898 48 A HA 0.476 4.796 4.320 -0.000 0.000 0.216 48 A C 1.235 178.909 177.584 0.150 0.000 1.181 48 A CA 1.355 53.453 52.037 0.102 0.000 0.620 48 A CB -0.018 18.967 19.000 -0.025 0.000 0.819 48 A HN 0.819 nan 8.150 nan 0.000 0.442 49 I N 0.365 121.037 120.570 0.169 0.000 2.330 49 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 49 I C -0.343 175.966 176.117 0.320 0.000 1.001 49 I CA -0.131 61.340 61.300 0.284 0.000 1.193 49 I CB 1.321 39.441 38.000 0.201 0.000 1.345 49 I HN 0.352 nan 8.210 nan 0.000 0.461 50 Q N 3.872 123.941 119.800 0.447 0.000 2.496 50 Q HA 0.822 5.162 4.340 -0.000 0.000 0.286 50 Q C -1.001 175.141 176.000 0.236 0.000 1.103 50 Q CA -0.991 54.991 55.803 0.298 0.000 0.813 50 Q CB 2.962 31.844 28.738 0.241 0.000 1.444 50 Q HN 0.749 nan 8.270 nan 0.000 0.443 51 A N 1.435 124.326 122.820 0.119 0.000 2.318 51 A HA 0.555 4.875 4.320 -0.000 0.000 0.317 51 A C -0.970 176.629 177.584 0.026 0.000 1.159 51 A CA -0.546 51.537 52.037 0.077 0.000 0.799 51 A CB 0.981 20.013 19.000 0.055 0.000 1.194 51 A HN 0.553 nan 8.150 nan 0.000 0.479 52 K N 1.190 121.602 120.400 0.019 0.000 2.219 52 K HA 0.250 4.570 4.320 -0.000 0.000 0.258 52 K C -0.467 176.121 176.600 -0.019 0.000 1.008 52 K CA -0.035 56.239 56.287 -0.022 0.000 0.928 52 K CB 0.419 32.913 32.500 -0.010 0.000 0.983 52 K HN 0.712 nan 8.250 nan 0.000 0.484 53 D N 2.109 122.490 120.400 -0.032 0.000 2.302 53 D HA 0.055 4.695 4.640 -0.000 0.000 0.248 53 D C -0.427 175.863 176.300 -0.016 0.000 1.094 53 D CA -0.135 53.851 54.000 -0.023 0.000 0.897 53 D CB 1.000 41.782 40.800 -0.030 0.000 1.200 53 D HN 0.377 nan 8.370 nan 0.000 0.429 54 K N 0.818 121.212 120.400 -0.010 0.000 2.205 54 K HA 0.268 4.588 4.320 -0.000 0.000 0.279 54 K C 0.151 176.746 176.600 -0.008 0.000 1.027 54 K CA -0.756 55.526 56.287 -0.007 0.000 0.932 54 K CB 1.809 34.306 32.500 -0.004 0.000 1.032 54 K HN 0.142 nan 8.250 nan 0.000 0.466 55 K N 1.413 121.809 120.400 -0.007 0.000 2.237 55 K HA 0.215 4.535 4.320 -0.000 0.000 0.270 55 K C -0.510 176.087 176.600 -0.005 0.000 1.015 55 K CA -0.356 55.927 56.287 -0.007 0.000 0.949 55 K CB 0.858 33.354 32.500 -0.006 0.000 0.976 55 K HN 0.899 nan 8.250 nan 0.000 0.472 56 G N 2.589 111.386 108.800 -0.005 0.000 2.687 56 G HA2 0.205 4.165 3.960 -0.000 0.000 0.301 56 G HA3 0.205 4.165 3.960 -0.000 0.000 0.301 56 G C -1.272 173.626 174.900 -0.004 0.000 1.416 56 G CA -0.770 44.328 45.100 -0.004 0.000 1.005 56 G HN 0.615 nan 8.290 nan 0.000 0.509 57 N N 0.796 119.494 118.700 -0.002 0.000 2.483 57 N HA 0.217 4.957 4.740 -0.000 0.000 0.264 57 N C 0.492 176.001 175.510 -0.002 0.000 1.197 57 N CA 0.126 53.175 53.050 -0.002 0.000 0.927 57 N CB 1.140 39.627 38.487 -0.001 0.000 1.065 57 N HN 0.321 nan 8.380 nan 0.000 0.461 58 S N 1.786 117.485 115.700 -0.002 0.000 2.516 58 S HA 0.105 4.575 4.470 -0.000 0.000 0.282 58 S C 1.295 175.895 174.600 -0.001 0.000 1.286 58 S CA -0.214 57.985 58.200 -0.002 0.000 1.066 58 S CB 0.716 63.915 63.200 -0.002 0.000 0.884 58 S HN 0.399 nan 8.310 nan 0.000 0.491 59 R N 2.084 122.583 120.500 -0.001 0.000 2.393 59 R HA 0.108 4.448 4.340 -0.000 0.000 0.244 59 R C 2.091 178.392 176.300 0.000 0.000 0.920 59 R CA 0.051 56.151 56.100 0.000 0.000 1.076 59 R CB 0.017 30.317 30.300 0.001 0.000 1.119 59 R HN 0.783 nan 8.270 nan 0.000 0.524 60 G N 1.157 109.956 108.800 -0.001 0.000 2.421 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 60 G C 1.461 176.361 174.900 0.000 0.000 1.171 60 G CA 0.333 45.432 45.100 -0.001 0.000 0.775 60 G HN 0.228 nan 8.290 nan 0.000 0.543 61 R N 0.332 120.833 120.500 0.002 0.000 2.115 61 R HA 0.096 4.436 4.340 -0.000 0.000 0.230 61 R C 2.963 179.266 176.300 0.006 0.000 1.111 61 R CA 0.967 57.069 56.100 0.004 0.000 0.976 61 R CB -0.228 30.075 30.300 0.004 0.000 0.870 61 R HN 0.368 nan 8.270 nan 0.000 0.445 62 A N 0.983 123.807 122.820 0.005 0.000 1.897 62 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 62 A C 2.022 179.611 177.584 0.008 0.000 1.181 62 A CA 0.959 53.000 52.037 0.007 0.000 0.620 62 A CB -0.240 18.763 19.000 0.006 0.000 0.821 62 A HN 0.176 nan 8.150 nan 0.000 0.443 63 R N -0.320 120.183 120.500 0.005 0.000 2.096 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 63 R C 2.078 178.380 176.300 0.003 0.000 1.127 63 R CA 1.537 57.639 56.100 0.003 0.000 0.968 63 R CB -0.237 30.063 30.300 -0.000 0.000 0.861 63 R HN 0.659 nan 8.270 nan 0.000 0.440 64 E N -0.024 120.178 120.200 0.003 0.000 2.106 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 64 E C 2.064 178.672 176.600 0.013 0.000 0.984 64 E CA 0.697 57.099 56.400 0.003 0.000 0.806 64 E CB 0.030 29.732 29.700 0.003 0.000 0.750 64 E HN 0.205 nan 8.360 nan 0.000 0.458 65 R N 0.857 121.367 120.500 0.017 0.000 2.090 65 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 65 R C 2.085 178.402 176.300 0.029 0.000 1.110 65 R CA 1.180 57.296 56.100 0.027 0.000 0.973 65 R CB 0.094 30.408 30.300 0.023 0.000 0.869 65 R HN 0.174 nan 8.270 nan 0.000 0.440 66 Q N -0.086 119.726 119.800 0.020 0.000 2.224 66 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 66 Q C 1.797 177.811 176.000 0.022 0.000 0.970 66 Q CA 1.382 57.197 55.803 0.020 0.000 0.865 66 Q CB 0.178 28.924 28.738 0.013 0.000 0.922 66 Q HN 0.286 nan 8.270 nan 0.000 0.445 67 K N 0.140 120.550 120.400 0.017 0.000 2.116 67 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 67 K C 1.934 178.550 176.600 0.028 0.000 1.052 67 K CA 0.602 56.897 56.287 0.012 0.000 0.952 67 K CB 0.220 32.713 32.500 -0.012 0.000 0.729 67 K HN -0.012 nan 8.250 nan 0.000 0.446 68 K N 0.755 121.179 120.400 0.041 0.000 2.103 68 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 68 K C 2.058 178.714 176.600 0.094 0.000 1.052 68 K CA 1.113 57.448 56.287 0.080 0.000 0.945 68 K CB -0.042 32.526 32.500 0.114 0.000 0.722 68 K HN 0.130 nan 8.250 nan 0.000 0.443 69 R N 0.337 120.879 120.500 0.071 0.000 2.153 69 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 69 R C 2.222 178.543 176.300 0.035 0.000 1.072 69 R CA 0.858 56.992 56.100 0.057 0.000 0.990 69 R CB -0.153 30.174 30.300 0.045 0.000 0.889 69 R HN 0.119 nan 8.270 nan 0.000 0.452 70 A N -0.056 122.789 122.820 0.040 0.000 2.014 70 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 70 A C 1.640 179.247 177.584 0.039 0.000 1.163 70 A CA 0.778 52.834 52.037 0.033 0.000 0.652 70 A CB -0.321 18.701 19.000 0.037 0.000 0.808 70 A HN 0.393 nan 8.150 nan 0.000 0.449 71 Y N -0.362 119.870 120.300 -0.113 0.000 2.511 71 Y HA 0.314 4.864 4.550 -0.000 0.000 0.279 71 Y C 1.592 177.355 175.900 -0.230 0.000 1.157 71 Y CA 0.543 58.527 58.100 -0.195 0.000 1.300 71 Y CB 0.166 38.451 38.460 -0.292 0.000 1.052 71 Y HN 0.433 nan 8.280 nan 0.000 0.529 72 G N -0.813 107.902 108.800 -0.141 0.000 2.179 72 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 72 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 72 G C -0.020 174.952 174.900 0.120 0.000 0.990 72 G CA 0.147 45.198 45.100 -0.082 0.000 0.646 72 G HN 0.407 nan 8.290 nan 0.000 0.517 73 H N -0.187 118.921 119.070 0.064 0.000 2.505 73 H HA 0.606 5.162 4.556 -0.000 0.000 0.358 73 H C 1.438 176.794 175.328 0.048 0.000 1.304 73 H CA 0.306 56.395 56.048 0.069 0.000 1.393 73 H CB 0.317 30.152 29.762 0.121 0.000 1.591 73 H HN 0.367 nan 8.280 nan 0.000 0.595 74 Q N -0.809 119.091 119.800 0.165 0.000 2.439 74 Q HA -0.227 4.113 4.340 -0.000 0.000 0.247 74 Q C -0.196 175.841 176.000 0.062 0.000 0.899 74 Q CA 1.120 56.976 55.803 0.088 0.000 1.201 74 Q CB -0.826 27.964 28.738 0.086 0.000 1.608 74 Q HN 0.536 nan 8.270 nan 0.000 0.563 75 K N -0.091 120.346 120.400 0.063 0.000 2.758 75 K HA 0.261 4.581 4.320 -0.000 0.000 0.208 75 K C 0.631 177.249 176.600 0.030 0.000 1.091 75 K CA 0.271 56.583 56.287 0.041 0.000 1.059 75 K CB 1.049 33.573 32.500 0.040 0.000 0.801 75 K HN 0.242 nan 8.250 nan 0.000 0.470 76 G N 0.207 109.022 108.800 0.025 0.000 2.653 76 G HA2 0.234 4.194 3.960 -0.000 0.000 0.265 76 G HA3 0.234 4.194 3.960 -0.000 0.000 0.265 76 G C 1.086 175.993 174.900 0.011 0.000 1.237 76 G CA -0.027 45.081 45.100 0.014 0.000 0.946 76 G HN 0.170 nan 8.290 nan 0.000 0.522 77 A N -0.507 122.317 122.820 0.006 0.000 1.948 77 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 77 A C 2.428 180.015 177.584 0.005 0.000 1.177 77 A CA 2.310 54.350 52.037 0.005 0.000 0.636 77 A CB -0.804 18.198 19.000 0.003 0.000 0.815 77 A HN 1.154 nan 8.150 nan 0.000 0.449 78 G N -1.937 106.866 108.800 0.005 0.000 2.920 78 G HA2 0.183 4.143 3.960 -0.000 0.000 0.208 78 G HA3 0.183 4.143 3.960 -0.000 0.000 0.208 78 G C 1.238 176.142 174.900 0.007 0.000 1.159 78 G CA 0.939 46.042 45.100 0.005 0.000 0.784 78 G HN 0.469 nan 8.290 nan 0.000 0.535 79 S N -0.480 115.225 115.700 0.010 0.000 2.505 79 S HA 0.204 4.674 4.470 -0.000 0.000 0.216 79 S C 1.038 175.645 174.600 0.012 0.000 1.018 79 S CA -0.495 57.712 58.200 0.012 0.000 0.911 79 S CB 0.466 63.677 63.200 0.018 0.000 0.818 79 S HN 0.332 nan 8.310 nan 0.000 0.497 80 R N 1.292 121.799 120.500 0.010 0.000 2.340 80 R HA 0.341 4.681 4.340 -0.000 0.000 0.300 80 R C 0.484 176.788 176.300 0.007 0.000 1.069 80 R CA -0.066 56.040 56.100 0.009 0.000 0.984 80 R CB 0.633 30.938 30.300 0.008 0.000 1.003 80 R HN -0.073 nan 8.270 nan 0.000 0.459 81 K N 1.053 121.458 120.400 0.007 0.000 2.403 81 K HA 0.172 4.492 4.320 -0.000 0.000 0.199 81 K C 0.611 177.214 176.600 0.005 0.000 1.199 81 K CA 0.435 56.725 56.287 0.006 0.000 0.924 81 K CB 0.753 33.257 32.500 0.006 0.000 1.137 81 K HN 0.704 nan 8.250 nan 0.000 0.510 82 G N 0.747 109.551 108.800 0.006 0.000 2.476 82 G HA2 0.274 4.234 3.960 -0.000 0.000 0.286 82 G HA3 0.274 4.234 3.960 -0.000 0.000 0.286 82 G C -0.860 174.042 174.900 0.004 0.000 1.177 82 G CA -0.359 44.744 45.100 0.005 0.000 0.870 82 G HN 0.049 nan 8.290 nan 0.000 0.528 83 K N 0.147 120.549 120.400 0.003 0.000 2.276 83 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 83 K C 1.526 178.128 176.600 0.003 0.000 1.001 83 K CA 0.593 56.882 56.287 0.002 0.000 0.927 83 K CB 0.795 33.296 32.500 0.001 0.000 0.969 83 K HN 0.389 nan 8.250 nan 0.000 0.490 84 A N 2.624 125.445 122.820 0.003 0.000 1.892 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 84 A C 1.949 179.537 177.584 0.006 0.000 1.188 84 A CA 2.213 54.252 52.037 0.004 0.000 0.631 84 A CB -1.405 17.597 19.000 0.003 0.000 0.822 84 A HN 0.868 nan 8.150 nan 0.000 0.447 85 G N -1.611 107.192 108.800 0.004 0.000 2.708 85 G HA2 0.198 4.158 3.960 -0.000 0.000 0.210 85 G HA3 0.198 4.158 3.960 -0.000 0.000 0.210 85 G C 1.256 176.160 174.900 0.007 0.000 1.141 85 G CA 1.123 46.226 45.100 0.005 0.000 0.788 85 G HN 0.809 nan 8.290 nan 0.000 0.531 86 A N 0.373 123.197 122.820 0.006 0.000 2.014 86 A HA 0.288 4.608 4.320 -0.000 0.000 0.210 86 A C 2.318 179.907 177.584 0.009 0.000 1.188 86 A CA 0.374 52.416 52.037 0.007 0.000 0.731 86 A CB -0.000 19.003 19.000 0.005 0.000 0.858 86 A HN 0.279 nan 8.150 nan 0.000 0.464 87 R N -0.982 119.523 120.500 0.009 0.000 2.153 87 R HA 0.052 4.392 4.340 -0.000 0.000 0.218 87 R C 0.631 176.938 176.300 0.012 0.000 1.072 87 R CA 1.060 57.166 56.100 0.010 0.000 0.990 87 R CB 0.097 30.403 30.300 0.009 0.000 0.889 87 R HN 0.592 nan 8.270 nan 0.000 0.452 88 Q N 0.709 120.516 119.800 0.013 0.000 2.275 88 Q HA 0.128 4.468 4.340 -0.000 0.000 0.258 88 Q C -1.545 174.467 176.000 0.020 0.000 0.960 88 Q CA -0.400 55.413 55.803 0.017 0.000 0.801 88 Q CB 1.355 30.104 28.738 0.018 0.000 1.302 88 Q HN 0.066 nan 8.270 nan 0.000 0.433 89 N N 2.150 120.864 118.700 0.023 0.000 2.431 89 N HA -0.026 4.714 4.740 -0.000 0.000 0.265 89 N C 0.874 176.408 175.510 0.040 0.000 1.184 89 N CA 0.596 53.662 53.050 0.027 0.000 0.943 89 N CB 0.934 39.437 38.487 0.027 0.000 1.080 89 N HN 0.797 nan 8.380 nan 0.000 0.477 90 S N 4.085 119.806 115.700 0.036 0.000 2.400 90 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 90 S C 1.693 176.345 174.600 0.087 0.000 1.025 90 S CA 0.706 58.935 58.200 0.049 0.000 0.993 90 S CB -0.053 63.158 63.200 0.018 0.000 0.808 90 S HN 0.592 nan 8.310 nan 0.000 0.478 91 K N 1.176 121.621 120.400 0.074 0.000 2.097 91 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 91 K C 2.116 178.816 176.600 0.167 0.000 1.050 91 K CA 1.413 57.770 56.287 0.117 0.000 0.938 91 K CB -0.263 32.279 32.500 0.070 0.000 0.718 91 K HN 0.582 nan 8.250 nan 0.000 0.442 92 E N 0.223 120.484 120.200 0.102 0.000 2.152 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 92 E C 1.511 178.155 176.600 0.074 0.000 0.983 92 E CA 1.173 57.619 56.400 0.077 0.000 0.818 92 E CB 0.017 29.745 29.700 0.047 0.000 0.758 92 E HN 0.286 nan 8.360 nan 0.000 0.467 93 D N -0.020 120.436 120.400 0.092 0.000 2.183 93 D HA -0.160 4.480 4.640 -0.000 0.000 0.203 93 D C 1.514 177.884 176.300 0.117 0.000 0.969 93 D CA 0.747 54.796 54.000 0.082 0.000 0.842 93 D CB -0.085 40.762 40.800 0.079 0.000 0.957 93 D HN 0.307 nan 8.370 nan 0.000 0.484 94 W N 1.457 122.748 121.300 -0.014 0.000 2.418 94 W HA -0.084 4.576 4.660 -0.000 0.000 0.292 94 W C 1.372 177.879 176.519 -0.020 0.000 1.213 94 W CA 0.906 58.239 57.345 -0.020 0.000 1.283 94 W CB -0.078 29.367 29.460 -0.024 0.000 1.119 94 W HN 0.012 nan 8.180 nan 0.000 0.542 95 E N 0.354 120.514 120.200 -0.067 0.000 2.106 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 95 E C 2.383 178.866 176.600 -0.194 0.000 0.984 95 E CA 1.677 57.967 56.400 -0.185 0.000 0.806 95 E CB -0.419 29.271 29.700 -0.017 0.000 0.750 95 E HN 0.052 nan 8.360 nan 0.000 0.458 96 S N 0.242 115.879 115.700 -0.106 0.000 2.355 96 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 96 S C 1.938 176.461 174.600 -0.127 0.000 1.031 96 S CA 1.035 59.183 58.200 -0.086 0.000 0.993 96 S CB 0.039 63.217 63.200 -0.036 0.000 0.859 96 S HN 0.132 nan 8.310 nan 0.000 0.453 97 R N 0.253 120.664 120.500 -0.148 0.000 2.062 97 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 97 R C 2.257 178.389 176.300 -0.281 0.000 1.136 97 R CA 1.452 57.455 56.100 -0.162 0.000 0.948 97 R CB -0.444 29.803 30.300 -0.088 0.000 0.845 97 R HN 0.363 nan 8.270 nan 0.000 0.430 98 I N 1.082 121.325 120.570 -0.545 0.000 2.394 98 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 98 I C 2.075 177.956 176.117 -0.393 0.000 1.136 98 I CA 1.357 62.268 61.300 -0.649 0.000 1.425 98 I CB -0.394 36.821 38.000 -1.309 0.000 1.079 98 I HN 0.184 nan 8.210 nan 0.000 0.425 99 R N 0.173 120.491 120.500 -0.304 0.000 2.092 99 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 99 R C 2.281 178.511 176.300 -0.117 0.000 1.119 99 R CA 1.382 57.378 56.100 -0.173 0.000 0.970 99 R CB -0.248 29.976 30.300 -0.127 0.000 0.864 99 R HN 0.334 nan 8.270 nan 0.000 0.440 100 A N 0.805 123.553 122.820 -0.120 0.000 1.969 100 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 100 A C 1.939 179.479 177.584 -0.073 0.000 1.169 100 A CA 1.116 53.105 52.037 -0.079 0.000 0.635 100 A CB -0.221 18.735 19.000 -0.072 0.000 0.810 100 A HN 0.312 nan 8.150 nan 0.000 0.445 101 Q N -0.983 118.753 119.800 -0.106 0.000 2.187 101 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 101 Q C 2.228 178.188 176.000 -0.066 0.000 0.957 101 Q CA 0.931 56.678 55.803 -0.094 0.000 0.857 101 Q CB -0.035 28.642 28.738 -0.102 0.000 0.929 101 Q HN 0.601 nan 8.270 nan 0.000 0.453 102 R N -0.458 119.995 120.500 -0.077 0.000 2.153 102 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 102 R C 2.030 178.392 176.300 0.104 0.000 1.072 102 R CA 1.319 57.429 56.100 0.018 0.000 0.990 102 R CB 0.082 30.371 30.300 -0.020 0.000 0.889 102 R HN 0.153 nan 8.270 nan 0.000 0.452 103 T N 0.719 115.296 114.554 0.038 0.000 2.896 103 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 103 T C 1.624 176.352 174.700 0.046 0.000 1.050 103 T CA 1.057 63.183 62.100 0.043 0.000 1.140 103 T CB -0.002 68.872 68.868 0.009 0.000 0.877 103 T HN 0.034 nan 8.240 nan 0.000 0.457 104 K N 1.499 121.913 120.400 0.024 0.000 2.026 104 K HA 0.091 4.411 4.320 -0.000 0.000 0.208 104 K C 1.977 178.610 176.600 0.056 0.000 1.048 104 K CA 1.241 57.537 56.287 0.016 0.000 0.929 104 K CB -0.720 31.767 32.500 -0.021 0.000 0.713 104 K HN 0.279 nan 8.250 nan 0.000 0.439 105 L N -0.093 121.193 121.223 0.105 0.000 2.275 105 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 105 L C 2.619 179.690 176.870 0.335 0.000 1.119 105 L CA 0.911 55.887 54.840 0.225 0.000 0.790 105 L CB -0.253 41.949 42.059 0.238 0.000 0.919 105 L HN 0.187 nan 8.230 nan 0.000 0.443 106 R N 0.063 120.710 120.500 0.246 0.000 2.127 106 R HA -0.080 4.260 4.340 -0.000 0.000 0.217 106 R C 2.011 178.315 176.300 0.006 0.000 1.074 106 R CA 0.737 56.899 56.100 0.104 0.000 0.991 106 R CB 0.183 30.549 30.300 0.110 0.000 0.895 106 R HN 0.393 nan 8.270 nan 0.000 0.450 107 E N 0.312 120.530 120.200 0.030 0.000 2.107 107 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 107 E C 1.869 178.467 176.600 -0.002 0.000 0.982 107 E CA 0.878 57.280 56.400 0.004 0.000 0.809 107 E CB 0.087 29.792 29.700 0.008 0.000 0.756 107 E HN 0.300 nan 8.360 nan 0.000 0.459 108 L N 0.470 121.705 121.223 0.019 0.000 2.291 108 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 108 L C 2.618 179.487 176.870 -0.001 0.000 1.120 108 L CA 0.679 55.529 54.840 0.017 0.000 0.799 108 L CB -0.268 41.816 42.059 0.041 0.000 0.925 108 L HN 0.063 nan 8.230 nan 0.000 0.446 109 R N 0.317 120.794 120.500 -0.038 0.000 2.100 109 R HA -0.114 4.226 4.340 -0.000 0.000 0.220 109 R C 1.617 177.851 176.300 -0.109 0.000 1.091 109 R CA 1.326 57.355 56.100 -0.119 0.000 0.986 109 R CB 0.107 30.192 30.300 -0.357 0.000 0.888 109 R HN 0.226 nan 8.270 nan 0.000 0.444 110 D N 0.282 120.625 120.400 -0.095 0.000 2.178 110 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 110 D C 1.479 177.751 176.300 -0.047 0.000 0.974 110 D CA 1.010 54.967 54.000 -0.073 0.000 0.841 110 D CB 0.032 40.796 40.800 -0.060 0.000 0.953 110 D HN 0.329 nan 8.370 nan 0.000 0.478 111 E N -0.799 119.380 120.200 -0.035 0.000 2.208 111 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 111 E C 1.251 177.839 176.600 -0.021 0.000 0.988 111 E CA 0.832 57.219 56.400 -0.023 0.000 0.828 111 E CB 0.122 29.813 29.700 -0.015 0.000 0.763 111 E HN 0.323 nan 8.360 nan 0.000 0.478 112 G N -0.524 108.261 108.800 -0.025 0.000 2.195 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.224 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.224 112 G C 1.063 175.957 174.900 -0.009 0.000 0.990 112 G CA 0.584 45.671 45.100 -0.020 0.000 0.639 112 G HN 0.319 nan 8.290 nan 0.000 0.514 113 T N 0.679 115.231 114.554 -0.004 0.000 2.684 113 T HA 0.116 4.466 4.350 -0.000 0.000 0.267 113 T C 1.199 175.909 174.700 0.017 0.000 1.036 113 T CA 1.287 63.390 62.100 0.005 0.000 1.148 113 T CB 0.012 68.885 68.868 0.007 0.000 0.863 113 T HN 0.390 nan 8.240 nan 0.000 0.436 114 L N 1.745 122.984 121.223 0.027 0.000 2.317 114 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 114 L C 0.395 177.290 176.870 0.042 0.000 1.024 114 L CA -0.920 53.954 54.840 0.055 0.000 0.810 114 L CB 1.736 43.861 42.059 0.110 0.000 1.240 114 L HN 0.169 nan 8.230 nan 0.000 0.427 115 S N -0.370 115.362 115.700 0.053 0.000 2.652 115 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 115 S C 1.049 175.692 174.600 0.073 0.000 1.243 115 S CA -0.222 58.001 58.200 0.039 0.000 0.999 115 S CB 1.518 64.739 63.200 0.035 0.000 0.973 115 S HN 0.699 nan 8.310 nan 0.000 0.544 116 S N 0.394 116.120 115.700 0.043 0.000 2.537 116 S HA -0.108 4.362 4.470 -0.000 0.000 0.240 116 S C 1.536 176.212 174.600 0.126 0.000 0.981 116 S CA 0.797 59.042 58.200 0.075 0.000 0.948 116 S CB -0.992 62.217 63.200 0.015 0.000 0.759 116 S HN 0.928 nan 8.310 nan 0.000 0.531 117 S N 1.083 116.843 115.700 0.101 0.000 2.468 117 S HA 0.099 4.569 4.470 -0.000 0.000 0.226 117 S C 1.881 176.546 174.600 0.108 0.000 1.051 117 S CA -0.109 58.144 58.200 0.089 0.000 0.943 117 S CB -0.461 62.776 63.200 0.061 0.000 0.810 117 S HN 0.525 nan 8.310 nan 0.000 0.509 118 Q N -0.066 119.805 119.800 0.119 0.000 2.123 118 Q HA 0.009 4.349 4.340 -0.000 0.000 0.199 118 Q C 1.912 178.010 176.000 0.164 0.000 0.966 118 Q CA 1.422 57.301 55.803 0.126 0.000 0.845 118 Q CB -0.388 28.414 28.738 0.107 0.000 0.907 118 Q HN 0.737 nan 8.270 nan 0.000 0.439 119 Y N 1.460 121.794 120.300 0.056 0.000 2.145 119 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 119 Y C 2.395 178.354 175.900 0.098 0.000 1.145 119 Y CA 1.763 59.902 58.100 0.065 0.000 1.148 119 Y CB -0.006 38.467 38.460 0.023 0.000 0.981 119 Y HN -0.120 nan 8.280 nan 0.000 0.507 120 R N 0.787 121.312 120.500 0.042 0.000 2.081 120 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 120 R C 1.940 178.248 176.300 0.013 0.000 1.131 120 R CA 2.092 58.169 56.100 -0.038 0.000 0.960 120 R CB -0.937 29.395 30.300 0.055 0.000 0.856 120 R HN 0.552 nan 8.270 nan 0.000 0.436 121 D N -0.855 119.582 120.400 0.062 0.000 2.144 121 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 121 D C 1.688 178.059 176.300 0.119 0.000 0.978 121 D CA 1.116 55.171 54.000 0.093 0.000 0.833 121 D CB 0.102 40.972 40.800 0.116 0.000 0.961 121 D HN 0.288 nan 8.370 nan 0.000 0.470 122 L N -0.791 120.505 121.223 0.121 0.000 2.179 122 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 122 L C 2.041 179.005 176.870 0.156 0.000 1.096 122 L CA 0.516 55.465 54.840 0.181 0.000 0.779 122 L CB -0.442 41.688 42.059 0.119 0.000 0.922 122 L HN 0.162 nan 8.230 nan 0.000 0.443 123 Y N 1.163 121.358 120.300 -0.175 0.000 2.163 123 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 123 Y C 2.227 178.077 175.900 -0.084 0.000 1.136 123 Y CA 1.742 59.705 58.100 -0.229 0.000 1.147 123 Y CB 0.037 38.180 38.460 -0.528 0.000 0.987 123 Y HN 0.190 nan 8.280 nan 0.000 0.509 124 D N 0.003 120.500 120.400 0.161 0.000 2.178 124 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 124 D C 1.896 178.199 176.300 0.006 0.000 0.974 124 D CA 1.292 55.349 54.000 0.096 0.000 0.841 124 D CB -0.138 40.717 40.800 0.090 0.000 0.953 124 D HN 0.378 nan 8.370 nan 0.000 0.478 125 K N 0.267 120.665 120.400 -0.002 0.000 2.155 125 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 125 K C 2.031 178.497 176.600 -0.223 0.000 1.052 125 K CA 0.826 57.026 56.287 -0.144 0.000 0.948 125 K CB 0.093 32.476 32.500 -0.195 0.000 0.728 125 K HN 0.004 nan 8.250 nan 0.000 0.448 126 A N 0.855 123.666 122.820 -0.014 0.000 1.930 126 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 126 A C 2.290 179.856 177.584 -0.030 0.000 1.175 126 A CA 1.705 53.764 52.037 0.037 0.000 0.627 126 A CB -0.882 18.164 19.000 0.076 0.000 0.815 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 G N -0.963 107.785 108.800 -0.085 0.000 2.534 127 G HA2 0.166 4.126 3.960 -0.000 0.000 0.217 127 G HA3 0.166 4.126 3.960 -0.000 0.000 0.217 127 G C 1.187 176.155 174.900 0.112 0.000 1.128 127 G CA 1.032 46.141 45.100 0.016 0.000 0.784 127 G HN 0.707 nan 8.290 nan 0.000 0.542 128 G N -0.607 108.201 108.800 0.013 0.000 3.088 128 G HA2 0.391 4.351 3.960 -0.000 0.000 0.217 128 G HA3 0.391 4.351 3.960 -0.000 0.000 0.217 128 G C 1.041 175.908 174.900 -0.055 0.000 1.159 128 G CA 0.440 45.518 45.100 -0.037 0.000 0.760 128 G HN 1.238 nan 8.290 nan 0.000 0.550 129 G N 0.530 109.346 108.800 0.026 0.000 2.326 129 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.286 129 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.286 129 G C 0.696 175.502 174.900 -0.157 0.000 1.096 129 G CA 0.353 45.481 45.100 0.046 0.000 1.003 129 G HN 0.358 nan 8.290 nan 0.000 0.503 130 E N -1.078 118.865 120.200 -0.427 0.000 2.276 130 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 130 E C 0.665 176.841 176.600 -0.707 0.000 0.983 130 E CA 0.559 56.545 56.400 -0.691 0.000 0.861 130 E CB 0.201 29.241 29.700 -1.100 0.000 0.817 130 E HN 0.647 nan 8.360 nan 0.000 0.485 131 F N 1.194 121.098 119.950 -0.078 0.000 2.427 131 F HA 0.240 4.767 4.527 -0.000 0.000 0.346 131 F C 1.276 177.066 175.800 -0.017 0.000 1.120 131 F CA -0.982 56.980 58.000 -0.063 0.000 1.033 131 F CB 1.295 40.245 39.000 -0.084 0.000 1.126 131 F HN -0.288 nan 8.300 nan 0.000 0.462 132 D N 0.809 121.302 120.400 0.154 0.000 2.117 132 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 132 D C 1.003 177.357 176.300 0.089 0.000 0.982 132 D CA 1.365 55.425 54.000 0.100 0.000 0.828 132 D CB 0.154 40.998 40.800 0.073 0.000 0.967 132 D HN 0.523 nan 8.370 nan 0.000 0.464 133 S N -1.653 114.100 115.700 0.088 0.000 2.903 133 S HA 0.368 4.838 4.470 -0.000 0.000 0.314 133 S C 0.898 175.511 174.600 0.022 0.000 1.177 133 S CA -0.685 57.540 58.200 0.042 0.000 0.859 133 S CB 1.497 64.713 63.200 0.028 0.000 1.265 133 S HN -0.160 nan 8.310 nan 0.000 0.584 134 V N 1.158 121.065 119.914 -0.013 0.000 2.488 134 V HA 0.050 4.170 4.120 -0.000 0.000 0.246 134 V C 2.921 178.990 176.094 -0.043 0.000 1.046 134 V CA 2.083 64.356 62.300 -0.044 0.000 1.053 134 V CB -1.405 30.395 31.823 -0.040 0.000 0.679 134 V HN 0.950 nan 8.190 nan 0.000 0.458 135 A N -0.071 122.740 122.820 -0.015 0.000 1.930 135 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 135 A C 1.993 179.582 177.584 0.008 0.000 1.175 135 A CA 2.067 54.100 52.037 -0.005 0.000 0.627 135 A CB -0.575 18.428 19.000 0.005 0.000 0.815 135 A HN 0.555 nan 8.150 nan 0.000 0.443 136 D N -0.999 119.420 120.400 0.031 0.000 2.224 136 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 136 D C 1.706 178.046 176.300 0.066 0.000 0.965 136 D CA 0.886 54.937 54.000 0.084 0.000 0.852 136 D CB -0.043 40.834 40.800 0.129 0.000 0.947 136 D HN 0.320 nan 8.370 nan 0.000 0.494 137 L N 0.569 121.731 121.223 -0.101 0.000 2.068 137 L HA 0.053 4.393 4.340 -0.000 0.000 0.204 137 L C 1.783 178.512 176.870 -0.234 0.000 1.076 137 L CA 1.648 56.209 54.840 -0.464 0.000 0.753 137 L CB -0.500 41.230 42.059 -0.548 0.000 0.910 137 L HN -0.059 nan 8.230 nan 0.000 0.439 138 E N -0.436 119.695 120.200 -0.116 0.000 2.153 138 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 138 E C 2.227 178.821 176.600 -0.010 0.000 0.988 138 E CA 1.059 57.426 56.400 -0.056 0.000 0.811 138 E CB -0.123 29.555 29.700 -0.038 0.000 0.746 138 E HN 0.459 nan 8.360 nan 0.000 0.466 139 R N -0.483 120.030 120.500 0.022 0.000 2.189 139 R HA -0.123 4.216 4.340 -0.000 0.000 0.223 139 R C 1.939 178.296 176.300 0.095 0.000 1.092 139 R CA 0.897 57.029 56.100 0.053 0.000 0.989 139 R CB -0.090 30.252 30.300 0.070 0.000 0.876 139 R HN 0.280 nan 8.270 nan 0.000 0.457 140 Y N 0.726 121.020 120.300 -0.010 0.000 2.314 140 Y HA 0.027 4.577 4.550 0.000 0.000 0.294 140 Y C 1.853 177.755 175.900 0.003 0.000 1.119 140 Y CA 0.893 59.016 58.100 0.038 0.000 1.179 140 Y CB 0.083 38.625 38.460 0.136 0.000 1.025 140 Y HN -0.131 nan 8.280 nan 0.000 0.541 141 I N 0.145 120.739 120.570 0.041 0.000 2.286 141 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 141 I C 0.509 176.589 176.117 -0.062 0.000 1.115 141 I CA 1.348 62.636 61.300 -0.020 0.000 1.392 141 I CB -0.344 37.651 38.000 -0.008 0.000 1.065 141 I HN 0.108 nan 8.210 nan 0.000 0.418 142 D N 2.228 122.599 120.400 -0.048 0.000 2.856 142 D HA 0.403 5.043 4.640 -0.000 0.000 0.242 142 D C 0.654 176.913 176.300 -0.068 0.000 1.226 142 D CA 0.584 54.557 54.000 -0.045 0.000 0.855 142 D CB -0.364 40.422 40.800 -0.024 0.000 1.065 142 D HN 0.346 nan 8.370 nan 0.000 0.462 143 A N 0.000 122.747 122.820 -0.121 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 143 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486