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 3g6e_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 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 D N 2.104 122.510 120.400 0.010 0.000 2.469 2 D HA 0.440 5.080 4.640 -0.000 0.000 0.251 2 D C 0.550 176.874 176.300 0.040 0.000 1.173 2 D CA -0.848 53.165 54.000 0.021 0.000 0.882 2 D CB 0.920 41.729 40.800 0.015 0.000 1.129 2 D HN 0.600 nan 8.370 nan 0.000 0.549 3 L N 2.414 123.681 121.223 0.074 0.000 2.628 3 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 3 L C 2.049 179.028 176.870 0.181 0.000 1.137 3 L CA -0.012 54.920 54.840 0.153 0.000 0.909 3 L CB -0.080 42.138 42.059 0.264 0.000 1.137 3 L HN 0.300 nan 8.230 nan 0.000 0.470 4 S N 0.471 116.222 115.700 0.085 0.000 2.419 4 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 4 S C 2.132 176.765 174.600 0.054 0.000 1.016 4 S CA 0.947 59.175 58.200 0.046 0.000 0.974 4 S CB -0.165 63.045 63.200 0.017 0.000 0.786 4 S HN 0.399 nan 8.310 nan 0.000 0.492 5 A N 1.395 124.253 122.820 0.063 0.000 1.929 5 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 5 A C 2.267 179.902 177.584 0.085 0.000 1.176 5 A CA 1.309 53.379 52.037 0.055 0.000 0.628 5 A CB -0.684 18.340 19.000 0.039 0.000 0.816 5 A HN 0.501 nan 8.150 nan 0.000 0.444 6 Q N 0.001 119.884 119.800 0.138 0.000 2.167 6 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 6 Q C 1.959 178.160 176.000 0.334 0.000 0.970 6 Q CA 1.189 57.117 55.803 0.208 0.000 0.855 6 Q CB -0.080 28.765 28.738 0.179 0.000 0.911 6 Q HN 0.416 nan 8.270 nan 0.000 0.438 7 K N 0.277 120.824 120.400 0.245 0.000 2.147 7 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 7 K C 1.971 178.578 176.600 0.011 0.000 1.049 7 K CA 1.005 57.286 56.287 -0.010 0.000 0.936 7 K CB -0.089 32.309 32.500 -0.171 0.000 0.722 7 K HN 0.180 nan 8.250 nan 0.000 0.446 8 R N 0.833 121.356 120.500 0.038 0.000 2.073 8 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 8 R C 2.369 178.696 176.300 0.045 0.000 1.120 8 R CA 0.716 56.832 56.100 0.027 0.000 0.967 8 R CB -0.098 30.216 30.300 0.024 0.000 0.862 8 R HN 0.070 nan 8.270 nan 0.000 0.436 9 L N 0.267 121.532 121.223 0.069 0.000 2.056 9 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 9 L C 2.716 179.636 176.870 0.083 0.000 1.078 9 L CA 1.209 56.089 54.840 0.068 0.000 0.749 9 L CB -0.542 41.557 42.059 0.066 0.000 0.901 9 L HN 0.287 nan 8.230 nan 0.000 0.433 10 A N 0.105 123.005 122.820 0.133 0.000 1.972 10 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 10 A C 2.497 180.139 177.584 0.096 0.000 1.169 10 A CA 1.664 53.795 52.037 0.156 0.000 0.635 10 A CB -0.587 18.598 19.000 0.309 0.000 0.810 10 A HN 0.404 nan 8.150 nan 0.000 0.446 11 A N -0.541 122.314 122.820 0.060 0.000 1.969 11 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 11 A C 1.821 179.424 177.584 0.032 0.000 1.169 11 A CA 1.973 54.030 52.037 0.032 0.000 0.635 11 A CB -0.461 18.545 19.000 0.009 0.000 0.810 11 A HN 0.511 nan 8.150 nan 0.000 0.445 12 D N -1.151 119.270 120.400 0.035 0.000 2.183 12 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 12 D C 1.826 178.145 176.300 0.032 0.000 0.962 12 D CA 0.992 55.009 54.000 0.029 0.000 0.849 12 D CB 0.133 40.949 40.800 0.026 0.000 0.978 12 D HN 0.107 nan 8.370 nan 0.000 0.488 13 V N 0.420 120.360 119.914 0.042 0.000 2.270 13 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 13 V C 2.335 178.454 176.094 0.042 0.000 1.043 13 V CA 1.270 63.595 62.300 0.042 0.000 1.014 13 V CB -0.368 31.486 31.823 0.050 0.000 0.645 13 V HN 0.284 nan 8.190 nan 0.000 0.447 14 L N -0.379 120.875 121.223 0.051 0.000 2.478 14 L HA 0.057 4.397 4.340 -0.000 0.000 0.223 14 L C 0.909 177.801 176.870 0.035 0.000 1.140 14 L CA 0.747 55.616 54.840 0.048 0.000 0.842 14 L CB -0.558 41.540 42.059 0.064 0.000 0.953 14 L HN 0.468 nan 8.230 nan 0.000 0.452 15 D N 0.018 120.436 120.400 0.030 0.000 2.737 15 D HA -0.170 4.470 4.640 -0.000 0.000 0.238 15 D C -0.804 175.508 176.300 0.020 0.000 1.157 15 D CA 0.288 54.302 54.000 0.022 0.000 0.694 15 D CB -0.443 40.369 40.800 0.019 0.000 1.021 15 D HN -0.047 nan 8.370 nan 0.000 0.420 16 V N 0.022 119.949 119.914 0.021 0.000 3.114 16 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 16 V C 1.189 177.289 176.094 0.011 0.000 1.168 16 V CA -0.441 61.869 62.300 0.017 0.000 1.015 16 V CB 2.181 34.018 31.823 0.025 0.000 1.050 16 V HN 0.351 nan 8.190 nan 0.000 0.433 17 G N 1.020 109.823 108.800 0.005 0.000 2.491 17 G HA2 0.238 4.198 3.960 -0.000 0.000 0.242 17 G HA3 0.238 4.198 3.960 -0.000 0.000 0.242 17 G C 0.600 175.493 174.900 -0.012 0.000 1.266 17 G CA -0.173 44.925 45.100 -0.003 0.000 0.844 17 G HN 0.850 nan 8.290 nan 0.000 0.571 18 K N 1.045 121.432 120.400 -0.022 0.000 2.127 18 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 18 K C 1.978 178.540 176.600 -0.064 0.000 1.047 18 K CA 1.512 57.771 56.287 -0.047 0.000 0.927 18 K CB 0.015 32.487 32.500 -0.046 0.000 0.716 18 K HN 0.469 nan 8.250 nan 0.000 0.450 19 N N 0.509 119.185 118.700 -0.040 0.000 2.512 19 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 19 N C 1.272 176.771 175.510 -0.020 0.000 1.073 19 N CA 0.678 53.707 53.050 -0.035 0.000 0.911 19 N CB 0.149 38.623 38.487 -0.021 0.000 0.964 19 N HN 0.213 nan 8.380 nan 0.000 0.447 20 R N 0.665 121.158 120.500 -0.011 0.000 2.312 20 R HA 0.095 4.435 4.340 -0.000 0.000 0.205 20 R C 0.478 176.798 176.300 0.034 0.000 0.904 20 R CA -0.094 56.013 56.100 0.012 0.000 1.052 20 R CB 0.583 30.889 30.300 0.011 0.000 1.014 20 R HN -0.024 nan 8.270 nan 0.000 0.503 21 V N -0.188 119.724 119.914 -0.004 0.000 2.461 21 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 21 V C -0.944 175.156 176.094 0.010 0.000 1.047 21 V CA -0.755 61.552 62.300 0.012 0.000 0.955 21 V CB 0.794 32.593 31.823 -0.041 0.000 0.988 21 V HN 0.255 nan 8.190 nan 0.000 0.471 22 W N 7.287 128.564 121.300 -0.039 0.000 2.551 22 W HA 0.742 5.402 4.660 0.000 0.000 0.330 22 W C -1.511 175.159 176.519 0.251 0.000 1.063 22 W CA -1.111 56.246 57.345 0.019 0.000 1.222 22 W CB 1.682 31.169 29.460 0.045 0.000 1.349 22 W HN 0.521 nan 8.180 nan 0.000 0.536 23 F N 5.138 124.725 119.950 -0.606 0.000 2.520 23 F HA 0.228 4.755 4.527 -0.000 0.000 0.322 23 F C 0.403 175.430 175.800 -1.289 0.000 1.103 23 F CA -1.894 55.702 58.000 -0.673 0.000 0.926 23 F CB 1.243 40.027 39.000 -0.360 0.000 1.154 23 F HN 0.304 nan 8.300 nan 0.000 0.453 24 N N 4.769 122.903 118.700 -0.943 0.000 2.452 24 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 24 N C -1.879 173.395 175.510 -0.394 0.000 1.209 24 N CA -0.994 51.558 53.050 -0.830 0.000 0.929 24 N CB 1.511 39.787 38.487 -0.352 0.000 1.063 24 N HN 0.195 nan 8.380 nan 0.000 0.472 25 P HA -0.054 nan 4.420 nan 0.000 0.222 25 P C 0.214 177.467 177.300 -0.078 0.000 1.147 25 P CA 1.204 64.228 63.100 -0.126 0.000 0.790 25 P CB 0.382 32.052 31.700 -0.051 0.000 0.780 26 E N -1.035 119.124 120.200 -0.068 0.000 2.400 26 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 26 E C 1.224 177.789 176.600 -0.058 0.000 1.012 26 E CA 0.228 56.604 56.400 -0.039 0.000 0.875 26 E CB 0.065 29.762 29.700 -0.006 0.000 0.859 26 E HN 0.212 nan 8.360 nan 0.000 0.498 27 R N 0.774 121.216 120.500 -0.097 0.000 2.609 27 R HA 0.168 4.508 4.340 -0.000 0.000 0.326 27 R C 1.172 177.384 176.300 -0.147 0.000 1.090 27 R CA -0.062 55.971 56.100 -0.112 0.000 1.072 27 R CB 0.303 30.533 30.300 -0.116 0.000 1.330 27 R HN 0.190 nan 8.270 nan 0.000 0.572 28 Q N 0.008 119.734 119.800 -0.124 0.000 2.135 28 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 28 Q C 2.034 177.972 176.000 -0.104 0.000 0.981 28 Q CA 1.764 57.497 55.803 -0.116 0.000 0.856 28 Q CB -0.036 28.661 28.738 -0.069 0.000 0.902 28 Q HN 0.473 nan 8.270 nan 0.000 0.425 29 G N 0.791 109.542 108.800 -0.080 0.000 2.422 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 29 G C 0.949 175.803 174.900 -0.078 0.000 1.140 29 G CA 0.771 45.832 45.100 -0.066 0.000 0.775 29 G HN 0.240 nan 8.290 nan 0.000 0.545 30 D N 0.475 120.819 120.400 -0.094 0.000 2.194 30 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 30 D C 2.430 178.649 176.300 -0.134 0.000 0.964 30 D CA 0.353 54.294 54.000 -0.098 0.000 0.846 30 D CB 0.129 40.874 40.800 -0.092 0.000 0.962 30 D HN 0.371 nan 8.370 nan 0.000 0.490 31 I N 0.965 121.419 120.570 -0.194 0.000 2.761 31 I HA -0.084 4.086 4.170 -0.000 0.000 0.261 31 I C 2.362 178.365 176.117 -0.190 0.000 1.198 31 I CA 0.235 61.365 61.300 -0.284 0.000 1.482 31 I CB 0.019 37.698 38.000 -0.536 0.000 1.100 31 I HN -0.124 nan 8.210 nan 0.000 0.445 32 A N 0.456 123.201 122.820 -0.125 0.000 1.968 32 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 32 A C 1.759 179.309 177.584 -0.057 0.000 1.169 32 A CA 1.427 53.420 52.037 -0.072 0.000 0.638 32 A CB -0.295 18.673 19.000 -0.053 0.000 0.812 32 A HN 0.295 nan 8.150 nan 0.000 0.446 33 D N 0.319 120.681 120.400 -0.063 0.000 2.355 33 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 33 D C 0.773 177.044 176.300 -0.048 0.000 1.004 33 D CA 0.797 54.768 54.000 -0.048 0.000 0.880 33 D CB -0.166 40.607 40.800 -0.045 0.000 0.911 33 D HN 0.366 nan 8.370 nan 0.000 0.528 34 A N 1.416 124.197 122.820 -0.066 0.000 2.544 34 A HA 0.145 4.465 4.320 -0.000 0.000 0.301 34 A C 1.189 178.751 177.584 -0.036 0.000 1.368 34 A CA -0.190 51.811 52.037 -0.061 0.000 1.045 34 A CB -0.243 18.699 19.000 -0.097 0.000 1.129 34 A HN -0.038 nan 8.150 nan 0.000 0.540 35 I N 1.781 122.337 120.570 -0.023 0.000 2.512 35 I HA -0.012 4.158 4.170 -0.000 0.000 0.247 35 I C 1.839 177.953 176.117 -0.004 0.000 1.094 35 I CA 1.685 62.978 61.300 -0.011 0.000 1.427 35 I CB -1.476 36.517 38.000 -0.010 0.000 1.149 35 I HN 0.651 nan 8.210 nan 0.000 0.438 36 T N -1.034 113.517 114.554 -0.006 0.000 2.847 36 T HA 0.288 4.638 4.350 -0.000 0.000 0.279 36 T C 1.169 175.870 174.700 0.003 0.000 0.984 36 T CA -0.459 61.641 62.100 -0.000 0.000 0.988 36 T CB 1.552 70.419 68.868 -0.001 0.000 1.040 36 T HN 0.069 nan 8.240 nan 0.000 0.528 37 R N -0.186 120.318 120.500 0.008 0.000 2.189 37 R HA -0.000 4.340 4.340 -0.000 0.000 0.218 37 R C 2.210 178.516 176.300 0.010 0.000 1.074 37 R CA 1.005 57.112 56.100 0.013 0.000 0.991 37 R CB -0.186 30.123 30.300 0.016 0.000 0.883 37 R HN 0.728 nan 8.270 nan 0.000 0.457 38 E N 0.769 120.972 120.200 0.004 0.000 2.158 38 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 38 E C 0.990 177.588 176.600 -0.003 0.000 0.982 38 E CA 1.154 57.555 56.400 0.002 0.000 0.823 38 E CB 0.079 29.779 29.700 0.001 0.000 0.766 38 E HN 0.152 nan 8.360 nan 0.000 0.468 39 D N -0.694 119.701 120.400 -0.009 0.000 2.178 39 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 39 D C 1.845 178.129 176.300 -0.027 0.000 0.974 39 D CA 0.789 54.777 54.000 -0.020 0.000 0.841 39 D CB -0.005 40.778 40.800 -0.027 0.000 0.953 39 D HN 0.110 nan 8.370 nan 0.000 0.478 40 V N 0.851 120.756 119.914 -0.015 0.000 2.379 40 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 40 V C 2.411 178.509 176.094 0.006 0.000 1.044 40 V CA 1.313 63.607 62.300 -0.009 0.000 1.036 40 V CB -0.312 31.523 31.823 0.020 0.000 0.664 40 V HN 0.102 nan 8.190 nan 0.000 0.453 41 R N -0.189 120.318 120.500 0.012 0.000 2.120 41 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 41 R C 2.354 178.661 176.300 0.012 0.000 1.123 41 R CA 1.547 57.657 56.100 0.018 0.000 0.975 41 R CB -0.231 30.079 30.300 0.016 0.000 0.866 41 R HN 0.605 nan 8.270 nan 0.000 0.446 42 E N 0.832 121.033 120.200 0.001 0.000 2.106 42 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 42 E C 1.805 178.402 176.600 -0.005 0.000 0.984 42 E CA 0.824 57.222 56.400 -0.003 0.000 0.806 42 E CB 0.104 29.798 29.700 -0.010 0.000 0.750 42 E HN 0.277 nan 8.360 nan 0.000 0.458 43 L N 0.053 121.266 121.223 -0.016 0.000 2.313 43 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 43 L C 2.237 179.113 176.870 0.010 0.000 1.119 43 L CA 0.081 54.906 54.840 -0.026 0.000 0.809 43 L CB 0.137 42.148 42.059 -0.080 0.000 0.933 43 L HN 0.067 nan 8.230 nan 0.000 0.449 44 V N -0.418 119.514 119.914 0.029 0.000 2.379 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 44 V C 1.913 178.040 176.094 0.053 0.000 1.044 44 V CA 1.685 64.021 62.300 0.060 0.000 1.036 44 V CB -0.348 31.511 31.823 0.061 0.000 0.664 44 V HN 0.409 nan 8.190 nan 0.000 0.453 45 D N -0.115 120.306 120.400 0.035 0.000 2.219 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 45 D C 2.094 178.411 176.300 0.030 0.000 0.970 45 D CA 0.898 54.916 54.000 0.029 0.000 0.851 45 D CB -0.100 40.712 40.800 0.019 0.000 0.943 45 D HN 0.529 nan 8.370 nan 0.000 0.488 46 E N -0.428 119.789 120.200 0.028 0.000 2.427 46 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 46 E C 1.286 177.917 176.600 0.051 0.000 1.028 46 E CA 0.462 56.879 56.400 0.028 0.000 0.864 46 E CB 0.232 29.939 29.700 0.012 0.000 0.813 46 E HN 0.302 nan 8.360 nan 0.000 0.514 47 G N 0.489 109.333 108.800 0.074 0.000 2.176 47 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.253 47 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.253 47 G C 1.070 176.092 174.900 0.203 0.000 0.979 47 G CA 0.414 45.586 45.100 0.120 0.000 0.641 47 G HN 0.420 nan 8.290 nan 0.000 0.530 48 A N -0.460 122.438 122.820 0.130 0.000 1.930 48 A HA 0.476 4.796 4.320 -0.000 0.000 0.217 48 A C 1.218 178.868 177.584 0.111 0.000 1.175 48 A CA 1.385 53.472 52.037 0.085 0.000 0.627 48 A CB -0.025 18.950 19.000 -0.041 0.000 0.815 48 A HN 0.824 nan 8.150 nan 0.000 0.443 49 I N 0.287 120.944 120.570 0.145 0.000 2.355 49 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 49 I C -0.430 175.876 176.117 0.315 0.000 0.999 49 I CA -0.170 61.281 61.300 0.253 0.000 1.163 49 I CB 1.403 39.496 38.000 0.154 0.000 1.316 49 I HN 0.340 nan 8.210 nan 0.000 0.454 50 Q N 3.848 123.920 119.800 0.453 0.000 2.496 50 Q HA 0.828 5.168 4.340 -0.000 0.000 0.286 50 Q C -0.972 175.177 176.000 0.248 0.000 1.103 50 Q CA -1.002 54.986 55.803 0.307 0.000 0.813 50 Q CB 2.969 31.858 28.738 0.253 0.000 1.444 50 Q HN 0.742 nan 8.270 nan 0.000 0.443 51 A N 1.373 124.272 122.820 0.131 0.000 2.318 51 A HA 0.551 4.871 4.320 -0.000 0.000 0.317 51 A C -0.987 176.619 177.584 0.037 0.000 1.159 51 A CA -0.551 51.539 52.037 0.087 0.000 0.799 51 A CB 0.954 19.991 19.000 0.062 0.000 1.194 51 A HN 0.543 nan 8.150 nan 0.000 0.479 52 K N 1.273 121.691 120.400 0.030 0.000 2.219 52 K HA 0.242 4.562 4.320 -0.000 0.000 0.258 52 K C -0.479 176.114 176.600 -0.012 0.000 1.008 52 K CA -0.032 56.248 56.287 -0.012 0.000 0.928 52 K CB 0.430 32.929 32.500 -0.002 0.000 0.983 52 K HN 0.707 nan 8.250 nan 0.000 0.484 53 D N 2.447 122.831 120.400 -0.026 0.000 2.304 53 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 53 D C -0.384 175.908 176.300 -0.013 0.000 1.107 53 D CA -0.098 53.891 54.000 -0.019 0.000 0.885 53 D CB 0.941 41.725 40.800 -0.026 0.000 1.192 53 D HN 0.378 nan 8.370 nan 0.000 0.436 54 K N 1.109 121.505 120.400 -0.008 0.000 2.249 54 K HA 0.216 4.536 4.320 -0.000 0.000 0.280 54 K C 0.211 176.807 176.600 -0.007 0.000 1.033 54 K CA -0.657 55.627 56.287 -0.005 0.000 0.946 54 K CB 1.699 34.198 32.500 -0.002 0.000 1.005 54 K HN 0.157 nan 8.250 nan 0.000 0.469 55 K N 1.520 121.916 120.400 -0.006 0.000 2.258 55 K HA 0.172 4.492 4.320 -0.000 0.000 0.264 55 K C -0.447 176.151 176.600 -0.004 0.000 1.007 55 K CA -0.235 56.048 56.287 -0.006 0.000 0.941 55 K CB 0.747 33.244 32.500 -0.005 0.000 0.966 55 K HN 0.901 nan 8.250 nan 0.000 0.480 56 G N 2.603 111.400 108.800 -0.005 0.000 2.687 56 G HA2 0.200 4.160 3.960 -0.000 0.000 0.301 56 G HA3 0.200 4.160 3.960 -0.000 0.000 0.301 56 G C -1.277 173.621 174.900 -0.003 0.000 1.416 56 G CA -0.765 44.333 45.100 -0.003 0.000 1.005 56 G HN 0.612 nan 8.290 nan 0.000 0.509 57 N N 0.788 119.487 118.700 -0.002 0.000 2.483 57 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 57 N C 0.456 175.965 175.510 -0.001 0.000 1.197 57 N CA 0.153 53.202 53.050 -0.001 0.000 0.927 57 N CB 1.096 39.583 38.487 -0.000 0.000 1.065 57 N HN 0.318 nan 8.380 nan 0.000 0.461 58 S N 1.948 117.647 115.700 -0.002 0.000 2.510 58 S HA 0.114 4.584 4.470 -0.000 0.000 0.279 58 S C 1.270 175.870 174.600 -0.000 0.000 1.284 58 S CA -0.273 57.926 58.200 -0.002 0.000 1.059 58 S CB 0.679 63.878 63.200 -0.002 0.000 0.901 58 S HN 0.397 nan 8.310 nan 0.000 0.491 59 R N 2.162 122.662 120.500 -0.000 0.000 2.359 59 R HA 0.099 4.439 4.340 -0.000 0.000 0.231 59 R C 2.102 178.403 176.300 0.001 0.000 0.913 59 R CA 0.038 56.139 56.100 0.001 0.000 1.075 59 R CB -0.044 30.257 30.300 0.001 0.000 1.087 59 R HN 0.785 nan 8.270 nan 0.000 0.515 60 G N 1.129 109.929 108.800 -0.000 0.000 2.446 60 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 60 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 60 G C 1.460 176.360 174.900 0.001 0.000 1.168 60 G CA 0.352 45.452 45.100 -0.001 0.000 0.771 60 G HN 0.236 nan 8.290 nan 0.000 0.551 61 R N 0.299 120.800 120.500 0.002 0.000 2.115 61 R HA 0.105 4.445 4.340 -0.000 0.000 0.230 61 R C 2.940 179.244 176.300 0.007 0.000 1.111 61 R CA 0.963 57.066 56.100 0.004 0.000 0.976 61 R CB -0.201 30.102 30.300 0.004 0.000 0.870 61 R HN 0.372 nan 8.270 nan 0.000 0.445 62 A N 0.854 123.678 122.820 0.006 0.000 1.897 62 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 62 A C 1.994 179.582 177.584 0.008 0.000 1.181 62 A CA 0.875 52.916 52.037 0.008 0.000 0.620 62 A CB -0.205 18.798 19.000 0.006 0.000 0.821 62 A HN 0.172 nan 8.150 nan 0.000 0.443 63 R N -0.200 120.303 120.500 0.005 0.000 2.096 63 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 63 R C 2.059 178.361 176.300 0.004 0.000 1.127 63 R CA 1.561 57.663 56.100 0.004 0.000 0.968 63 R CB -0.261 30.039 30.300 0.000 0.000 0.861 63 R HN 0.654 nan 8.270 nan 0.000 0.440 64 E N 0.016 120.218 120.200 0.004 0.000 2.106 64 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 64 E C 2.076 178.685 176.600 0.014 0.000 0.984 64 E CA 0.737 57.140 56.400 0.005 0.000 0.806 64 E CB -0.014 29.689 29.700 0.004 0.000 0.750 64 E HN 0.219 nan 8.360 nan 0.000 0.458 65 R N 0.931 121.442 120.500 0.018 0.000 2.090 65 R HA -0.123 4.217 4.340 -0.000 0.000 0.228 65 R C 2.121 178.439 176.300 0.030 0.000 1.110 65 R CA 1.166 57.282 56.100 0.028 0.000 0.973 65 R CB 0.096 30.410 30.300 0.024 0.000 0.869 65 R HN 0.176 nan 8.270 nan 0.000 0.440 66 Q N -0.049 119.764 119.800 0.021 0.000 2.167 66 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 66 Q C 1.841 177.854 176.000 0.022 0.000 0.970 66 Q CA 1.450 57.265 55.803 0.020 0.000 0.855 66 Q CB 0.161 28.907 28.738 0.013 0.000 0.911 66 Q HN 0.293 nan 8.270 nan 0.000 0.438 67 K N 0.242 120.653 120.400 0.017 0.000 2.062 67 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 67 K C 1.985 178.603 176.600 0.029 0.000 1.051 67 K CA 0.715 57.009 56.287 0.012 0.000 0.941 67 K CB 0.164 32.658 32.500 -0.011 0.000 0.719 67 K HN -0.003 nan 8.250 nan 0.000 0.440 68 K N 0.787 121.212 120.400 0.041 0.000 2.097 68 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 68 K C 2.084 178.738 176.600 0.090 0.000 1.050 68 K CA 1.164 57.499 56.287 0.080 0.000 0.938 68 K CB -0.106 32.465 32.500 0.119 0.000 0.718 68 K HN 0.143 nan 8.250 nan 0.000 0.442 69 R N 0.375 120.917 120.500 0.070 0.000 2.148 69 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 69 R C 2.241 178.561 176.300 0.034 0.000 1.088 69 R CA 0.880 57.014 56.100 0.056 0.000 0.985 69 R CB -0.160 30.166 30.300 0.044 0.000 0.880 69 R HN 0.143 nan 8.270 nan 0.000 0.451 70 A N -0.070 122.773 122.820 0.038 0.000 2.014 70 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 70 A C 1.657 179.262 177.584 0.035 0.000 1.163 70 A CA 0.732 52.788 52.037 0.031 0.000 0.652 70 A CB -0.337 18.684 19.000 0.036 0.000 0.808 70 A HN 0.386 nan 8.150 nan 0.000 0.449 71 Y N -0.120 120.109 120.300 -0.118 0.000 2.546 71 Y HA 0.298 4.848 4.550 -0.000 0.000 0.287 71 Y C 1.586 177.346 175.900 -0.235 0.000 1.158 71 Y CA 0.527 58.506 58.100 -0.201 0.000 1.307 71 Y CB 0.047 38.325 38.460 -0.302 0.000 1.036 71 Y HN 0.440 nan 8.280 nan 0.000 0.532 72 G N -0.858 107.848 108.800 -0.158 0.000 2.179 72 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 72 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 72 G C 0.004 174.975 174.900 0.120 0.000 0.990 72 G CA 0.158 45.205 45.100 -0.089 0.000 0.646 72 G HN 0.416 nan 8.290 nan 0.000 0.517 73 H N -0.227 118.873 119.070 0.050 0.000 2.500 73 H HA 0.606 5.162 4.556 -0.000 0.000 0.351 73 H C 1.400 176.754 175.328 0.043 0.000 1.281 73 H CA 0.210 56.294 56.048 0.060 0.000 1.368 73 H CB 0.214 30.044 29.762 0.113 0.000 1.616 73 H HN 0.355 nan 8.280 nan 0.000 0.591 74 Q N -0.713 119.186 119.800 0.164 0.000 2.480 74 Q HA -0.227 4.113 4.340 -0.000 0.000 0.265 74 Q C -0.243 175.793 176.000 0.061 0.000 1.072 74 Q CA 1.005 56.860 55.803 0.087 0.000 1.018 74 Q CB -0.856 27.934 28.738 0.086 0.000 1.433 74 Q HN 0.526 nan 8.270 nan 0.000 0.513 75 K N -0.487 119.948 120.400 0.059 0.000 2.676 75 K HA 0.241 4.561 4.320 -0.000 0.000 0.205 75 K C 0.609 177.225 176.600 0.027 0.000 1.084 75 K CA 0.252 56.563 56.287 0.039 0.000 1.057 75 K CB 1.124 33.648 32.500 0.039 0.000 0.791 75 K HN 0.247 nan 8.250 nan 0.000 0.484 76 G N 0.222 109.036 108.800 0.022 0.000 2.653 76 G HA2 0.241 4.201 3.960 -0.000 0.000 0.265 76 G HA3 0.241 4.201 3.960 -0.000 0.000 0.265 76 G C 1.062 175.968 174.900 0.009 0.000 1.237 76 G CA -0.027 45.080 45.100 0.012 0.000 0.946 76 G HN 0.161 nan 8.290 nan 0.000 0.522 77 A N -0.651 122.172 122.820 0.005 0.000 2.032 77 A HA 0.035 4.354 4.320 -0.000 0.000 0.221 77 A C 2.368 179.955 177.584 0.004 0.000 1.165 77 A CA 2.197 54.236 52.037 0.004 0.000 0.645 77 A CB -0.608 18.393 19.000 0.002 0.000 0.807 77 A HN 1.098 nan 8.150 nan 0.000 0.453 78 G N -2.031 106.772 108.800 0.004 0.000 2.985 78 G HA2 0.202 4.162 3.960 -0.000 0.000 0.209 78 G HA3 0.202 4.162 3.960 -0.000 0.000 0.209 78 G C 1.192 176.096 174.900 0.006 0.000 1.165 78 G CA 0.911 46.013 45.100 0.004 0.000 0.776 78 G HN 0.462 nan 8.290 nan 0.000 0.541 79 S N -0.482 115.223 115.700 0.009 0.000 2.526 79 S HA 0.221 4.691 4.470 -0.000 0.000 0.220 79 S C 0.971 175.578 174.600 0.011 0.000 1.017 79 S CA -0.514 57.693 58.200 0.012 0.000 0.930 79 S CB 0.544 63.754 63.200 0.017 0.000 0.856 79 S HN 0.306 nan 8.310 nan 0.000 0.497 80 R N 1.294 121.799 120.500 0.009 0.000 2.340 80 R HA 0.357 4.697 4.340 -0.000 0.000 0.300 80 R C 0.486 176.790 176.300 0.007 0.000 1.069 80 R CA -0.075 56.030 56.100 0.009 0.000 0.984 80 R CB 0.676 30.981 30.300 0.008 0.000 1.003 80 R HN -0.071 nan 8.270 nan 0.000 0.459 81 K N 1.050 121.454 120.400 0.007 0.000 2.403 81 K HA 0.174 4.494 4.320 -0.000 0.000 0.199 81 K C 0.652 177.255 176.600 0.005 0.000 1.199 81 K CA 0.418 56.708 56.287 0.005 0.000 0.924 81 K CB 0.745 33.248 32.500 0.006 0.000 1.137 81 K HN 0.701 nan 8.250 nan 0.000 0.510 82 G N 0.703 109.506 108.800 0.005 0.000 2.537 82 G HA2 0.261 4.221 3.960 -0.000 0.000 0.273 82 G HA3 0.261 4.221 3.960 -0.000 0.000 0.273 82 G C -0.747 174.155 174.900 0.004 0.000 1.189 82 G CA -0.336 44.767 45.100 0.005 0.000 0.881 82 G HN 0.056 nan 8.290 nan 0.000 0.535 83 K N -0.223 120.179 120.400 0.003 0.000 2.149 83 K HA 0.462 4.782 4.320 -0.000 0.000 0.245 83 K C 1.562 178.164 176.600 0.003 0.000 1.024 83 K CA 0.516 56.804 56.287 0.002 0.000 0.899 83 K CB 0.727 33.228 32.500 0.001 0.000 1.038 83 K HN 0.375 nan 8.250 nan 0.000 0.496 84 A N 1.625 124.446 122.820 0.003 0.000 1.859 84 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 84 A C 1.983 179.571 177.584 0.006 0.000 1.198 84 A CA 2.249 54.288 52.037 0.004 0.000 0.629 84 A CB -1.573 17.428 19.000 0.002 0.000 0.830 84 A HN 0.850 nan 8.150 nan 0.000 0.446 85 G N -1.490 107.313 108.800 0.004 0.000 2.625 85 G HA2 0.174 4.134 3.960 -0.000 0.000 0.214 85 G HA3 0.174 4.134 3.960 -0.000 0.000 0.214 85 G C 1.339 176.243 174.900 0.007 0.000 1.132 85 G CA 1.198 46.301 45.100 0.006 0.000 0.782 85 G HN 0.812 nan 8.290 nan 0.000 0.538 86 A N 0.558 123.382 122.820 0.006 0.000 1.943 86 A HA 0.241 4.561 4.320 -0.000 0.000 0.213 86 A C 2.361 179.951 177.584 0.008 0.000 1.181 86 A CA 0.629 52.670 52.037 0.007 0.000 0.653 86 A CB -0.096 18.907 19.000 0.005 0.000 0.833 86 A HN 0.292 nan 8.150 nan 0.000 0.451 87 R N -1.091 119.414 120.500 0.009 0.000 2.115 87 R HA 0.047 4.387 4.340 -0.000 0.000 0.226 87 R C 0.651 176.958 176.300 0.011 0.000 1.100 87 R CA 1.038 57.144 56.100 0.009 0.000 0.980 87 R CB 0.102 30.407 30.300 0.009 0.000 0.875 87 R HN 0.579 nan 8.270 nan 0.000 0.445 88 Q N 0.701 120.509 119.800 0.013 0.000 2.309 88 Q HA 0.114 4.454 4.340 -0.000 0.000 0.254 88 Q C -1.573 174.439 176.000 0.020 0.000 0.938 88 Q CA -0.332 55.480 55.803 0.016 0.000 0.789 88 Q CB 1.440 30.188 28.738 0.017 0.000 1.313 88 Q HN 0.126 nan 8.270 nan 0.000 0.438 89 N N 1.955 120.668 118.700 0.022 0.000 2.438 89 N HA -0.037 4.703 4.740 -0.000 0.000 0.267 89 N C 1.015 176.548 175.510 0.039 0.000 1.222 89 N CA 0.538 53.604 53.050 0.026 0.000 0.930 89 N CB 0.831 39.334 38.487 0.027 0.000 1.083 89 N HN 0.735 nan 8.380 nan 0.000 0.476 90 S N 3.972 119.693 115.700 0.036 0.000 2.400 90 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 90 S C 1.691 176.344 174.600 0.088 0.000 1.025 90 S CA 0.671 58.901 58.200 0.050 0.000 0.993 90 S CB -0.051 63.162 63.200 0.021 0.000 0.808 90 S HN 0.598 nan 8.310 nan 0.000 0.478 91 K N 1.184 121.630 120.400 0.077 0.000 2.103 91 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 91 K C 2.087 178.784 176.600 0.162 0.000 1.052 91 K CA 1.317 57.676 56.287 0.121 0.000 0.945 91 K CB -0.256 32.288 32.500 0.073 0.000 0.722 91 K HN 0.565 nan 8.250 nan 0.000 0.443 92 E N 0.252 120.511 120.200 0.098 0.000 2.204 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 92 E C 1.415 178.056 176.600 0.068 0.000 0.989 92 E CA 1.126 57.569 56.400 0.072 0.000 0.824 92 E CB 0.043 29.770 29.700 0.044 0.000 0.756 92 E HN 0.275 nan 8.360 nan 0.000 0.477 93 D N -0.171 120.282 120.400 0.089 0.000 2.194 93 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 93 D C 1.458 177.826 176.300 0.113 0.000 0.964 93 D CA 0.650 54.698 54.000 0.079 0.000 0.846 93 D CB -0.066 40.781 40.800 0.077 0.000 0.962 93 D HN 0.300 nan 8.370 nan 0.000 0.490 94 W N 1.408 122.699 121.300 -0.015 0.000 2.436 94 W HA -0.053 4.607 4.660 -0.000 0.000 0.284 94 W C 1.269 177.776 176.519 -0.021 0.000 1.225 94 W CA 0.779 58.112 57.345 -0.021 0.000 1.271 94 W CB 0.015 29.460 29.460 -0.025 0.000 1.114 94 W HN 0.009 nan 8.180 nan 0.000 0.559 95 E N 0.267 120.427 120.200 -0.065 0.000 2.106 95 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 95 E C 2.372 178.858 176.600 -0.189 0.000 0.984 95 E CA 1.534 57.830 56.400 -0.173 0.000 0.806 95 E CB -0.339 29.351 29.700 -0.017 0.000 0.750 95 E HN 0.035 nan 8.360 nan 0.000 0.458 96 S N 0.282 115.917 115.700 -0.109 0.000 2.355 96 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 96 S C 1.942 176.462 174.600 -0.133 0.000 1.031 96 S CA 0.953 59.100 58.200 -0.090 0.000 0.993 96 S CB 0.044 63.221 63.200 -0.039 0.000 0.859 96 S HN 0.128 nan 8.310 nan 0.000 0.453 97 R N 0.248 120.657 120.500 -0.152 0.000 2.073 97 R HA 0.052 4.392 4.340 -0.000 0.000 0.234 97 R C 2.174 178.299 176.300 -0.291 0.000 1.134 97 R CA 1.369 57.368 56.100 -0.168 0.000 0.952 97 R CB -0.339 29.907 30.300 -0.091 0.000 0.850 97 R HN 0.373 nan 8.270 nan 0.000 0.433 98 I N 0.723 120.961 120.570 -0.554 0.000 2.617 98 I HA -0.152 4.018 4.170 -0.000 0.000 0.256 98 I C 1.969 177.844 176.117 -0.403 0.000 1.167 98 I CA 1.103 62.009 61.300 -0.656 0.000 1.469 98 I CB -0.284 36.925 38.000 -1.317 0.000 1.098 98 I HN 0.164 nan 8.210 nan 0.000 0.436 99 R N 0.211 120.528 120.500 -0.306 0.000 2.090 99 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 99 R C 2.284 178.511 176.300 -0.122 0.000 1.110 99 R CA 1.286 57.280 56.100 -0.177 0.000 0.973 99 R CB -0.153 30.069 30.300 -0.129 0.000 0.869 99 R HN 0.298 nan 8.270 nan 0.000 0.440 100 A N 0.808 123.552 122.820 -0.126 0.000 1.930 100 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 100 A C 1.929 179.466 177.584 -0.079 0.000 1.175 100 A CA 1.084 53.071 52.037 -0.084 0.000 0.627 100 A CB -0.219 18.735 19.000 -0.076 0.000 0.815 100 A HN 0.298 nan 8.150 nan 0.000 0.443 101 Q N -0.956 118.776 119.800 -0.114 0.000 2.187 101 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 101 Q C 2.182 178.133 176.000 -0.082 0.000 0.957 101 Q CA 0.961 56.703 55.803 -0.101 0.000 0.857 101 Q CB -0.029 28.645 28.738 -0.108 0.000 0.929 101 Q HN 0.599 nan 8.270 nan 0.000 0.453 102 R N -0.605 119.836 120.500 -0.098 0.000 2.193 102 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 102 R C 1.923 178.277 176.300 0.092 0.000 1.055 102 R CA 1.190 57.282 56.100 -0.013 0.000 0.995 102 R CB 0.183 30.447 30.300 -0.060 0.000 0.893 102 R HN 0.135 nan 8.270 nan 0.000 0.459 103 T N 0.626 115.199 114.554 0.033 0.000 2.937 103 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 103 T C 1.605 176.333 174.700 0.047 0.000 1.051 103 T CA 0.946 63.072 62.100 0.043 0.000 1.141 103 T CB 0.037 68.910 68.868 0.008 0.000 0.879 103 T HN 0.014 nan 8.240 nan 0.000 0.459 104 K N 1.497 121.912 120.400 0.024 0.000 2.057 104 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 104 K C 1.945 178.580 176.600 0.058 0.000 1.049 104 K CA 1.170 57.468 56.287 0.017 0.000 0.931 104 K CB -0.665 31.824 32.500 -0.019 0.000 0.714 104 K HN 0.280 nan 8.250 nan 0.000 0.440 105 L N -0.207 121.080 121.223 0.108 0.000 2.217 105 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 105 L C 2.509 179.585 176.870 0.343 0.000 1.107 105 L CA 0.859 55.839 54.840 0.232 0.000 0.783 105 L CB -0.217 41.986 42.059 0.240 0.000 0.919 105 L HN 0.143 nan 8.230 nan 0.000 0.442 106 R N -0.111 120.543 120.500 0.257 0.000 2.161 106 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 106 R C 1.995 178.306 176.300 0.019 0.000 1.055 106 R CA 0.752 56.922 56.100 0.117 0.000 0.996 106 R CB 0.144 30.513 30.300 0.116 0.000 0.901 106 R HN 0.414 nan 8.270 nan 0.000 0.456 107 E N 0.290 120.513 120.200 0.038 0.000 2.112 107 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 107 E C 1.725 178.328 176.600 0.005 0.000 0.979 107 E CA 0.707 57.114 56.400 0.011 0.000 0.814 107 E CB 0.150 29.858 29.700 0.012 0.000 0.762 107 E HN 0.266 nan 8.360 nan 0.000 0.460 108 L N 0.464 121.703 121.223 0.027 0.000 2.478 108 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 108 L C 2.507 179.382 176.870 0.008 0.000 1.140 108 L CA 0.482 55.337 54.840 0.025 0.000 0.842 108 L CB -0.141 41.946 42.059 0.047 0.000 0.953 108 L HN 0.045 nan 8.230 nan 0.000 0.452 109 R N 0.203 120.686 120.500 -0.029 0.000 2.112 109 R HA -0.072 4.268 4.340 -0.000 0.000 0.216 109 R C 1.267 177.507 176.300 -0.100 0.000 1.080 109 R CA 0.948 56.981 56.100 -0.112 0.000 0.996 109 R CB 0.213 30.310 30.300 -0.339 0.000 0.902 109 R HN 0.193 nan 8.270 nan 0.000 0.449 110 D N 0.121 120.472 120.400 -0.082 0.000 2.347 110 D HA -0.070 4.570 4.640 -0.000 0.000 0.215 110 D C 1.101 177.378 176.300 -0.039 0.000 0.976 110 D CA 0.801 54.763 54.000 -0.062 0.000 0.884 110 D CB 0.335 41.105 40.800 -0.051 0.000 0.915 110 D HN 0.311 nan 8.370 nan 0.000 0.526 111 E N -1.082 119.100 120.200 -0.030 0.000 2.364 111 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 111 E C 1.286 177.875 176.600 -0.018 0.000 0.990 111 E CA 0.464 56.852 56.400 -0.019 0.000 0.886 111 E CB 0.456 30.149 29.700 -0.011 0.000 0.866 111 E HN 0.223 nan 8.360 nan 0.000 0.493 112 G N 0.403 109.190 108.800 -0.022 0.000 2.175 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 112 G C 1.042 175.939 174.900 -0.006 0.000 0.982 112 G CA 0.677 45.767 45.100 -0.018 0.000 0.641 112 G HN 0.301 nan 8.290 nan 0.000 0.527 113 T N 0.307 114.860 114.554 -0.001 0.000 2.746 113 T HA 0.174 4.524 4.350 -0.000 0.000 0.267 113 T C 1.158 175.869 174.700 0.018 0.000 1.039 113 T CA 1.236 63.340 62.100 0.007 0.000 1.142 113 T CB 0.082 68.955 68.868 0.008 0.000 0.866 113 T HN 0.393 nan 8.240 nan 0.000 0.444 114 L N 1.562 122.802 121.223 0.029 0.000 2.346 114 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 114 L C 0.319 177.215 176.870 0.044 0.000 1.007 114 L CA -0.952 53.921 54.840 0.055 0.000 0.818 114 L CB 1.923 44.047 42.059 0.108 0.000 1.284 114 L HN 0.137 nan 8.230 nan 0.000 0.424 115 S N -0.419 115.313 115.700 0.053 0.000 2.652 115 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 115 S C 1.098 175.740 174.600 0.070 0.000 1.243 115 S CA -0.165 58.058 58.200 0.039 0.000 0.999 115 S CB 1.514 64.735 63.200 0.035 0.000 0.973 115 S HN 0.713 nan 8.310 nan 0.000 0.544 116 S N 0.704 116.427 115.700 0.038 0.000 2.500 116 S HA -0.131 4.339 4.470 -0.000 0.000 0.239 116 S C 1.632 176.308 174.600 0.127 0.000 0.989 116 S CA 0.944 59.181 58.200 0.062 0.000 0.951 116 S CB -1.048 62.154 63.200 0.004 0.000 0.759 116 S HN 0.898 nan 8.310 nan 0.000 0.523 117 S N 1.427 117.185 115.700 0.098 0.000 2.421 117 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 117 S C 1.930 176.596 174.600 0.110 0.000 1.035 117 S CA 0.102 58.356 58.200 0.090 0.000 0.953 117 S CB -0.480 62.757 63.200 0.060 0.000 0.810 117 S HN 0.561 nan 8.310 nan 0.000 0.497 118 Q N -0.072 119.801 119.800 0.121 0.000 2.137 118 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 118 Q C 1.909 178.010 176.000 0.168 0.000 0.960 118 Q CA 1.313 57.193 55.803 0.128 0.000 0.847 118 Q CB -0.367 28.436 28.738 0.107 0.000 0.915 118 Q HN 0.728 nan 8.270 nan 0.000 0.448 119 Y N 1.472 121.809 120.300 0.061 0.000 2.145 119 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 119 Y C 2.391 178.357 175.900 0.110 0.000 1.145 119 Y CA 1.804 59.949 58.100 0.075 0.000 1.148 119 Y CB -0.010 38.471 38.460 0.036 0.000 0.981 119 Y HN -0.117 nan 8.280 nan 0.000 0.507 120 R N 0.766 121.311 120.500 0.074 0.000 2.105 120 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 120 R C 1.895 178.210 176.300 0.025 0.000 1.135 120 R CA 2.084 58.176 56.100 -0.013 0.000 0.967 120 R CB -0.889 29.452 30.300 0.069 0.000 0.861 120 R HN 0.555 nan 8.270 nan 0.000 0.442 121 D N -0.914 119.527 120.400 0.069 0.000 2.144 121 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 121 D C 1.667 178.040 176.300 0.121 0.000 0.978 121 D CA 1.050 55.108 54.000 0.096 0.000 0.833 121 D CB 0.121 40.992 40.800 0.118 0.000 0.961 121 D HN 0.272 nan 8.370 nan 0.000 0.470 122 L N -0.724 120.571 121.223 0.121 0.000 2.179 122 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 122 L C 2.002 178.958 176.870 0.143 0.000 1.096 122 L CA 0.495 55.441 54.840 0.176 0.000 0.779 122 L CB -0.412 41.716 42.059 0.114 0.000 0.922 122 L HN 0.163 nan 8.230 nan 0.000 0.443 123 Y N 1.200 121.394 120.300 -0.178 0.000 2.163 123 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 123 Y C 2.220 178.070 175.900 -0.083 0.000 1.136 123 Y CA 1.788 59.749 58.100 -0.232 0.000 1.147 123 Y CB 0.037 38.192 38.460 -0.509 0.000 0.987 123 Y HN 0.192 nan 8.280 nan 0.000 0.509 124 D N -0.080 120.419 120.400 0.165 0.000 2.178 124 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 124 D C 1.872 178.178 176.300 0.010 0.000 0.980 124 D CA 1.301 55.362 54.000 0.102 0.000 0.842 124 D CB -0.136 40.719 40.800 0.093 0.000 0.948 124 D HN 0.381 nan 8.370 nan 0.000 0.472 125 K N 0.205 120.601 120.400 -0.005 0.000 2.167 125 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 125 K C 2.021 178.477 176.600 -0.241 0.000 1.052 125 K CA 0.771 56.967 56.287 -0.151 0.000 0.956 125 K CB 0.121 32.501 32.500 -0.201 0.000 0.735 125 K HN 0.005 nan 8.250 nan 0.000 0.451 126 A N 0.892 123.689 122.820 -0.038 0.000 1.929 126 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 126 A C 2.239 179.805 177.584 -0.029 0.000 1.176 126 A CA 1.658 53.702 52.037 0.011 0.000 0.628 126 A CB -0.779 18.254 19.000 0.055 0.000 0.816 126 A HN 0.393 nan 8.150 nan 0.000 0.444 127 G N -1.134 107.627 108.800 -0.066 0.000 2.744 127 G HA2 0.224 4.184 3.960 -0.000 0.000 0.211 127 G HA3 0.224 4.184 3.960 -0.000 0.000 0.211 127 G C 1.113 176.083 174.900 0.116 0.000 1.143 127 G CA 0.971 46.100 45.100 0.050 0.000 0.788 127 G HN 0.687 nan 8.290 nan 0.000 0.534 128 G N -0.729 108.080 108.800 0.015 0.000 3.126 128 G HA2 0.392 4.352 3.960 -0.000 0.000 0.224 128 G HA3 0.392 4.352 3.960 -0.000 0.000 0.224 128 G C 1.034 175.894 174.900 -0.067 0.000 1.142 128 G CA 0.423 45.497 45.100 -0.044 0.000 0.759 128 G HN 1.212 nan 8.290 nan 0.000 0.550 129 G N 0.553 109.359 108.800 0.009 0.000 2.289 129 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.280 129 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.280 129 G C 0.697 175.496 174.900 -0.169 0.000 1.089 129 G CA 0.357 45.472 45.100 0.025 0.000 0.939 129 G HN 0.345 nan 8.290 nan 0.000 0.499 130 E N -1.084 118.853 120.200 -0.440 0.000 2.318 130 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 130 E C 0.588 176.741 176.600 -0.744 0.000 0.998 130 E CA 0.562 56.538 56.400 -0.706 0.000 0.859 130 E CB 0.189 29.237 29.700 -1.086 0.000 0.812 130 E HN 0.647 nan 8.360 nan 0.000 0.492 131 F N 0.841 120.745 119.950 -0.078 0.000 2.444 131 F HA 0.253 4.780 4.527 -0.000 0.000 0.342 131 F C 1.184 176.973 175.800 -0.020 0.000 1.121 131 F CA -1.048 56.913 58.000 -0.065 0.000 0.997 131 F CB 1.430 40.378 39.000 -0.086 0.000 1.130 131 F HN -0.303 nan 8.300 nan 0.000 0.454 132 D N 0.759 121.250 120.400 0.153 0.000 2.103 132 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 132 D C 1.014 177.365 176.300 0.086 0.000 0.978 132 D CA 1.373 55.432 54.000 0.098 0.000 0.829 132 D CB 0.120 40.962 40.800 0.071 0.000 0.981 132 D HN 0.509 nan 8.370 nan 0.000 0.464 133 S N -1.578 114.171 115.700 0.083 0.000 2.851 133 S HA 0.396 4.866 4.470 -0.000 0.000 0.313 133 S C 0.949 175.561 174.600 0.021 0.000 1.163 133 S CA -0.705 57.518 58.200 0.039 0.000 0.850 133 S CB 1.516 64.731 63.200 0.025 0.000 1.245 133 S HN -0.151 nan 8.310 nan 0.000 0.558 134 V N 1.121 121.026 119.914 -0.014 0.000 2.488 134 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 134 V C 2.918 178.985 176.094 -0.045 0.000 1.046 134 V CA 2.064 64.338 62.300 -0.044 0.000 1.053 134 V CB -1.426 30.372 31.823 -0.041 0.000 0.679 134 V HN 0.956 nan 8.190 nan 0.000 0.458 135 A N -0.126 122.683 122.820 -0.018 0.000 1.972 135 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 135 A C 1.985 179.570 177.584 0.002 0.000 1.169 135 A CA 2.075 54.106 52.037 -0.009 0.000 0.635 135 A CB -0.541 18.460 19.000 0.002 0.000 0.810 135 A HN 0.552 nan 8.150 nan 0.000 0.446 136 D N -1.089 119.325 120.400 0.023 0.000 2.277 136 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 136 D C 1.684 178.008 176.300 0.040 0.000 0.962 136 D CA 0.741 54.785 54.000 0.072 0.000 0.865 136 D CB -0.027 40.847 40.800 0.123 0.000 0.939 136 D HN 0.322 nan 8.370 nan 0.000 0.510 137 L N 0.559 121.704 121.223 -0.129 0.000 2.068 137 L HA 0.073 4.413 4.340 -0.000 0.000 0.204 137 L C 1.756 178.475 176.870 -0.251 0.000 1.076 137 L CA 1.633 56.174 54.840 -0.499 0.000 0.753 137 L CB -0.488 41.238 42.059 -0.555 0.000 0.910 137 L HN -0.075 nan 8.230 nan 0.000 0.439 138 E N -0.403 119.721 120.200 -0.126 0.000 2.153 138 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 138 E C 2.212 178.801 176.600 -0.019 0.000 0.988 138 E CA 1.030 57.393 56.400 -0.063 0.000 0.811 138 E CB -0.123 29.552 29.700 -0.042 0.000 0.746 138 E HN 0.464 nan 8.360 nan 0.000 0.466 139 R N -0.531 119.976 120.500 0.012 0.000 2.189 139 R HA -0.106 4.234 4.340 -0.000 0.000 0.218 139 R C 1.856 178.209 176.300 0.088 0.000 1.074 139 R CA 0.801 56.929 56.100 0.046 0.000 0.991 139 R CB -0.043 30.296 30.300 0.065 0.000 0.883 139 R HN 0.267 nan 8.270 nan 0.000 0.457 140 Y N 0.593 120.876 120.300 -0.029 0.000 2.347 140 Y HA 0.050 4.600 4.550 0.000 0.000 0.294 140 Y C 1.810 177.703 175.900 -0.012 0.000 1.117 140 Y CA 0.804 58.914 58.100 0.017 0.000 1.184 140 Y CB 0.139 38.655 38.460 0.093 0.000 1.047 140 Y HN -0.129 nan 8.280 nan 0.000 0.546 141 I N 0.038 120.622 120.570 0.024 0.000 2.252 141 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 141 I C 0.370 176.447 176.117 -0.066 0.000 1.102 141 I CA 1.313 62.596 61.300 -0.029 0.000 1.385 141 I CB -0.335 37.655 38.000 -0.016 0.000 1.064 141 I HN 0.072 nan 8.210 nan 0.000 0.414 142 D N 2.411 122.782 120.400 -0.050 0.000 3.032 142 D HA 0.435 5.075 4.640 -0.000 0.000 0.241 142 D C 0.535 176.796 176.300 -0.064 0.000 1.196 142 D CA 0.546 54.519 54.000 -0.045 0.000 0.927 142 D CB -0.309 40.476 40.800 -0.025 0.000 1.129 142 D HN 0.353 nan 8.370 nan 0.000 0.458 143 A N 0.000 122.754 122.820 -0.111 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 143 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486