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 1q7y_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR 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 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 D N 1.899 122.304 120.400 0.009 0.000 2.358 2 D HA 0.360 5.000 4.640 -0.000 0.000 0.253 2 D C 0.491 176.813 176.300 0.037 0.000 1.288 2 D CA -0.811 53.200 54.000 0.019 0.000 0.950 2 D CB 0.682 41.489 40.800 0.012 0.000 1.197 2 D HN 0.607 nan 8.370 nan 0.000 0.550 3 L N 2.306 123.569 121.223 0.067 0.000 2.653 3 L HA 0.094 4.434 4.340 -0.000 0.000 0.232 3 L C 1.950 178.916 176.870 0.160 0.000 1.169 3 L CA -0.044 54.876 54.840 0.135 0.000 0.951 3 L CB -0.343 41.866 42.059 0.250 0.000 1.181 3 L HN 0.253 nan 8.230 nan 0.000 0.460 4 S N 0.485 116.231 115.700 0.077 0.000 2.382 4 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 4 S C 2.281 176.917 174.600 0.060 0.000 1.027 4 S CA 0.878 59.107 58.200 0.048 0.000 0.991 4 S CB -0.246 62.964 63.200 0.017 0.000 0.823 4 S HN 0.439 nan 8.310 nan 0.000 0.469 5 A N 2.048 124.904 122.820 0.059 0.000 1.865 5 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 5 A C 2.322 179.956 177.584 0.083 0.000 1.191 5 A CA 2.002 54.070 52.037 0.052 0.000 0.623 5 A CB -1.135 17.887 19.000 0.037 0.000 0.826 5 A HN 0.476 nan 8.150 nan 0.000 0.444 6 Q N -0.002 119.870 119.800 0.121 0.000 2.062 6 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 6 Q C 2.157 178.354 176.000 0.328 0.000 0.996 6 Q CA 2.057 57.971 55.803 0.186 0.000 0.859 6 Q CB -0.276 28.561 28.738 0.166 0.000 0.920 6 Q HN 0.479 nan 8.270 nan 0.000 0.415 7 K N 0.260 120.852 120.400 0.320 0.000 2.034 7 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 7 K C 2.052 178.690 176.600 0.063 0.000 1.051 7 K CA 1.691 58.017 56.287 0.065 0.000 0.931 7 K CB -0.469 31.957 32.500 -0.122 0.000 0.715 7 K HN 0.235 nan 8.250 nan 0.000 0.446 8 R N 0.820 121.352 120.500 0.054 0.000 2.091 8 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 8 R C 2.493 178.827 176.300 0.055 0.000 1.136 8 R CA 1.291 57.414 56.100 0.038 0.000 0.959 8 R CB -0.253 30.065 30.300 0.030 0.000 0.856 8 R HN 0.121 nan 8.270 nan 0.000 0.437 9 L N 0.131 121.400 121.223 0.077 0.000 2.005 9 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 9 L C 2.779 179.701 176.870 0.086 0.000 1.072 9 L CA 1.247 56.129 54.840 0.070 0.000 0.744 9 L CB -0.747 41.349 42.059 0.062 0.000 0.895 9 L HN 0.348 nan 8.230 nan 0.000 0.433 10 A N 0.415 123.321 122.820 0.144 0.000 1.915 10 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 10 A C 2.484 180.139 177.584 0.118 0.000 1.198 10 A CA 2.431 54.579 52.037 0.186 0.000 0.647 10 A CB -0.928 18.301 19.000 0.382 0.000 0.825 10 A HN 0.467 nan 8.150 nan 0.000 0.456 11 A N -1.028 121.840 122.820 0.081 0.000 1.972 11 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 11 A C 1.957 179.567 177.584 0.042 0.000 1.169 11 A CA 1.915 53.980 52.037 0.047 0.000 0.635 11 A CB -0.472 18.540 19.000 0.020 0.000 0.810 11 A HN 0.690 nan 8.150 nan 0.000 0.446 12 D N -0.756 119.671 120.400 0.044 0.000 2.240 12 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 12 D C 1.951 178.272 176.300 0.036 0.000 0.963 12 D CA 1.246 55.266 54.000 0.034 0.000 0.863 12 D CB 0.172 40.990 40.800 0.030 0.000 0.973 12 D HN 0.199 nan 8.370 nan 0.000 0.501 13 V N 1.068 121.009 119.914 0.045 0.000 2.270 13 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 13 V C 2.466 178.586 176.094 0.043 0.000 1.043 13 V CA 1.178 63.503 62.300 0.042 0.000 1.014 13 V CB -0.378 31.473 31.823 0.046 0.000 0.645 13 V HN 0.216 nan 8.190 nan 0.000 0.447 14 L N 0.122 121.379 121.223 0.056 0.000 2.551 14 L HA 0.013 4.353 4.340 -0.000 0.000 0.228 14 L C 1.247 178.142 176.870 0.041 0.000 1.153 14 L CA 1.250 56.123 54.840 0.055 0.000 0.851 14 L CB -0.553 41.550 42.059 0.074 0.000 0.959 14 L HN 0.487 nan 8.230 nan 0.000 0.451 15 D N 0.629 121.050 120.400 0.035 0.000 2.689 15 D HA -0.165 4.475 4.640 -0.000 0.000 0.237 15 D C -0.642 175.672 176.300 0.024 0.000 1.148 15 D CA 0.324 54.340 54.000 0.026 0.000 0.656 15 D CB -0.603 40.210 40.800 0.022 0.000 1.050 15 D HN 0.049 nan 8.370 nan 0.000 0.426 16 V N -0.980 118.950 119.914 0.027 0.000 3.182 16 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 16 V C 1.186 177.290 176.094 0.016 0.000 1.240 16 V CA -0.508 61.806 62.300 0.022 0.000 1.063 16 V CB 1.927 33.767 31.823 0.029 0.000 1.076 16 V HN 0.230 nan 8.190 nan 0.000 0.446 17 G N 0.113 108.919 108.800 0.010 0.000 2.398 17 G HA2 0.240 4.200 3.960 -0.000 0.000 0.246 17 G HA3 0.240 4.200 3.960 -0.000 0.000 0.246 17 G C 0.497 175.393 174.900 -0.007 0.000 1.289 17 G CA -0.179 44.922 45.100 0.002 0.000 0.869 17 G HN 0.818 nan 8.290 nan 0.000 0.543 18 K N 1.557 121.947 120.400 -0.016 0.000 2.286 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 18 K C 1.840 178.403 176.600 -0.061 0.000 1.045 18 K CA 1.074 57.336 56.287 -0.041 0.000 0.935 18 K CB 0.103 32.577 32.500 -0.044 0.000 0.737 18 K HN 0.446 nan 8.250 nan 0.000 0.460 19 N N 0.577 119.255 118.700 -0.037 0.000 2.457 19 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 19 N C 1.186 176.686 175.510 -0.017 0.000 1.050 19 N CA 0.647 53.677 53.050 -0.034 0.000 0.906 19 N CB 0.224 38.699 38.487 -0.021 0.000 0.968 19 N HN 0.228 nan 8.380 nan 0.000 0.445 20 R N 0.742 121.239 120.500 -0.004 0.000 2.280 20 R HA 0.081 4.421 4.340 -0.000 0.000 0.195 20 R C 0.646 176.974 176.300 0.047 0.000 0.935 20 R CA -0.071 56.041 56.100 0.021 0.000 1.033 20 R CB 0.338 30.650 30.300 0.021 0.000 0.964 20 R HN 0.010 nan 8.270 nan 0.000 0.489 21 V N -0.895 119.023 119.914 0.006 0.000 2.572 21 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 21 V C -0.597 175.511 176.094 0.023 0.000 1.039 21 V CA -0.781 61.531 62.300 0.020 0.000 1.055 21 V CB 0.560 32.332 31.823 -0.086 0.000 0.969 21 V HN 0.200 nan 8.190 nan 0.000 0.482 22 W N 6.211 127.504 121.300 -0.012 0.000 2.606 22 W HA 0.779 5.439 4.660 -0.000 0.000 0.332 22 W C -1.552 175.186 176.519 0.364 0.000 1.052 22 W CA -1.359 56.021 57.345 0.059 0.000 1.223 22 W CB 1.942 31.445 29.460 0.070 0.000 1.383 22 W HN 0.519 nan 8.180 nan 0.000 0.524 23 F N 5.735 125.227 119.950 -0.763 0.000 2.553 23 F HA 0.168 4.694 4.527 -0.000 0.000 0.335 23 F C 0.402 175.394 175.800 -1.346 0.000 1.148 23 F CA -1.920 55.640 58.000 -0.733 0.000 0.963 23 F CB 0.743 39.510 39.000 -0.390 0.000 1.217 23 F HN 0.314 nan 8.300 nan 0.000 0.441 24 N N 5.543 123.472 118.700 -1.286 0.000 2.365 24 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 24 N C -1.826 173.408 175.510 -0.460 0.000 1.288 24 N CA -0.565 51.850 53.050 -1.059 0.000 0.869 24 N CB 1.259 39.546 38.487 -0.334 0.000 1.071 24 N HN 0.208 nan 8.380 nan 0.000 0.480 25 P HA -0.058 nan 4.420 nan 0.000 0.228 25 P C 0.121 177.378 177.300 -0.073 0.000 1.151 25 P CA 1.158 64.180 63.100 -0.129 0.000 0.770 25 P CB 0.274 31.951 31.700 -0.039 0.000 0.786 26 E N -0.890 119.275 120.200 -0.058 0.000 2.474 26 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 26 E C 1.003 177.574 176.600 -0.048 0.000 1.041 26 E CA 0.127 56.509 56.400 -0.030 0.000 0.874 26 E CB 0.141 29.844 29.700 0.005 0.000 0.914 26 E HN 0.279 nan 8.360 nan 0.000 0.498 27 R N 0.650 121.098 120.500 -0.087 0.000 2.652 27 R HA 0.189 4.529 4.340 -0.000 0.000 0.372 27 R C 1.073 177.295 176.300 -0.131 0.000 1.104 27 R CA -0.069 55.970 56.100 -0.101 0.000 1.072 27 R CB 0.329 30.562 30.300 -0.113 0.000 1.367 27 R HN 0.148 nan 8.270 nan 0.000 0.577 28 Q N 0.477 120.212 119.800 -0.107 0.000 2.061 28 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 28 Q C 2.136 178.083 176.000 -0.089 0.000 0.984 28 Q CA 1.878 57.622 55.803 -0.098 0.000 0.846 28 Q CB -0.158 28.546 28.738 -0.058 0.000 0.902 28 Q HN 0.495 nan 8.270 nan 0.000 0.421 29 G N 1.514 110.274 108.800 -0.068 0.000 2.476 29 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 29 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 29 G C 1.001 175.860 174.900 -0.068 0.000 1.164 29 G CA 1.287 46.353 45.100 -0.056 0.000 0.768 29 G HN 0.266 nan 8.290 nan 0.000 0.560 30 D N 0.593 120.945 120.400 -0.080 0.000 2.097 30 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 30 D C 2.609 178.839 176.300 -0.117 0.000 0.989 30 D CA 0.691 54.639 54.000 -0.087 0.000 0.827 30 D CB -0.147 40.603 40.800 -0.085 0.000 0.966 30 D HN 0.383 nan 8.370 nan 0.000 0.456 31 I N 1.370 121.837 120.570 -0.172 0.000 2.315 31 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 31 I C 2.535 178.551 176.117 -0.168 0.000 1.117 31 I CA 0.655 61.807 61.300 -0.246 0.000 1.404 31 I CB -0.273 37.460 38.000 -0.446 0.000 1.071 31 I HN -0.108 nan 8.210 nan 0.000 0.419 32 A N 0.495 123.245 122.820 -0.118 0.000 2.032 32 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 32 A C 1.863 179.413 177.584 -0.057 0.000 1.165 32 A CA 1.965 53.961 52.037 -0.068 0.000 0.645 32 A CB -0.497 18.474 19.000 -0.047 0.000 0.807 32 A HN 0.398 nan 8.150 nan 0.000 0.453 33 D N -0.055 120.306 120.400 -0.064 0.000 2.289 33 D HA 0.195 4.835 4.640 -0.000 0.000 0.207 33 D C 1.048 177.319 176.300 -0.049 0.000 0.966 33 D CA 0.832 54.803 54.000 -0.048 0.000 0.868 33 D CB -0.297 40.476 40.800 -0.044 0.000 0.943 33 D HN 0.432 nan 8.370 nan 0.000 0.514 34 A N 1.008 123.787 122.820 -0.068 0.000 2.540 34 A HA 0.132 4.452 4.320 -0.000 0.000 0.239 34 A C 0.934 178.494 177.584 -0.040 0.000 1.061 34 A CA 0.264 52.264 52.037 -0.061 0.000 0.758 34 A CB 0.316 19.260 19.000 -0.092 0.000 0.991 34 A HN 0.053 nan 8.150 nan 0.000 0.502 35 I N 0.856 121.411 120.570 -0.026 0.000 4.770 35 I HA 0.040 4.210 4.170 -0.000 0.000 0.327 35 I C 1.324 177.436 176.117 -0.007 0.000 1.271 35 I CA 1.448 62.740 61.300 -0.014 0.000 1.320 35 I CB -0.499 37.494 38.000 -0.012 0.000 1.319 35 I HN 0.788 nan 8.210 nan 0.000 0.462 36 T N -1.893 112.655 114.554 -0.009 0.000 2.937 36 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 36 T C 1.139 175.838 174.700 -0.001 0.000 1.012 36 T CA -0.464 61.634 62.100 -0.003 0.000 0.997 36 T CB 2.141 71.007 68.868 -0.004 0.000 1.136 36 T HN -0.027 nan 8.240 nan 0.000 0.551 37 R N -0.117 120.385 120.500 0.005 0.000 2.092 37 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 37 R C 2.331 178.634 176.300 0.006 0.000 1.119 37 R CA 1.282 57.387 56.100 0.010 0.000 0.970 37 R CB -0.340 29.968 30.300 0.013 0.000 0.864 37 R HN 0.737 nan 8.270 nan 0.000 0.440 38 E N 1.251 121.452 120.200 0.002 0.000 2.017 38 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 38 E C 1.344 177.940 176.600 -0.006 0.000 0.997 38 E CA 1.724 58.124 56.400 -0.000 0.000 0.804 38 E CB -0.247 29.452 29.700 -0.001 0.000 0.757 38 E HN 0.118 nan 8.360 nan 0.000 0.448 39 D N -0.481 119.911 120.400 -0.012 0.000 2.191 39 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 39 D C 1.949 178.231 176.300 -0.031 0.000 1.003 39 D CA 1.322 55.308 54.000 -0.023 0.000 0.867 39 D CB -0.253 40.529 40.800 -0.029 0.000 0.926 39 D HN 0.134 nan 8.370 nan 0.000 0.450 40 V N 0.732 120.632 119.914 -0.023 0.000 2.379 40 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 40 V C 2.416 178.507 176.094 -0.006 0.000 1.044 40 V CA 1.329 63.615 62.300 -0.024 0.000 1.036 40 V CB -0.261 31.563 31.823 0.002 0.000 0.664 40 V HN 0.159 nan 8.190 nan 0.000 0.453 41 R N -0.005 120.497 120.500 0.004 0.000 2.105 41 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 41 R C 2.291 178.595 176.300 0.007 0.000 1.135 41 R CA 1.751 57.858 56.100 0.012 0.000 0.967 41 R CB -0.324 29.983 30.300 0.012 0.000 0.861 41 R HN 0.627 nan 8.270 nan 0.000 0.442 42 E N 1.318 121.516 120.200 -0.003 0.000 2.031 42 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 42 E C 1.997 178.592 176.600 -0.009 0.000 0.994 42 E CA 0.953 57.349 56.400 -0.006 0.000 0.800 42 E CB -0.020 29.672 29.700 -0.013 0.000 0.752 42 E HN 0.255 nan 8.360 nan 0.000 0.447 43 L N 0.509 121.716 121.223 -0.026 0.000 2.261 43 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 43 L C 2.392 179.258 176.870 -0.006 0.000 1.114 43 L CA 0.395 55.211 54.840 -0.040 0.000 0.777 43 L CB -0.204 41.796 42.059 -0.098 0.000 0.910 43 L HN 0.145 nan 8.230 nan 0.000 0.440 44 V N -0.360 119.561 119.914 0.013 0.000 2.283 44 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 44 V C 2.018 178.139 176.094 0.045 0.000 1.039 44 V CA 1.823 64.151 62.300 0.047 0.000 1.016 44 V CB -0.379 31.474 31.823 0.049 0.000 0.650 44 V HN 0.415 nan 8.190 nan 0.000 0.449 45 D N 0.154 120.572 120.400 0.029 0.000 2.221 45 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 45 D C 1.924 178.240 176.300 0.027 0.000 0.982 45 D CA 1.152 55.167 54.000 0.025 0.000 0.857 45 D CB -0.212 40.597 40.800 0.016 0.000 0.934 45 D HN 0.570 nan 8.370 nan 0.000 0.475 46 E N -0.426 119.789 120.200 0.026 0.000 2.502 46 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 46 E C 1.251 177.884 176.600 0.055 0.000 1.062 46 E CA 0.269 56.687 56.400 0.030 0.000 0.867 46 E CB 0.142 29.852 29.700 0.016 0.000 0.888 46 E HN 0.252 nan 8.360 nan 0.000 0.510 47 G N 1.042 109.885 108.800 0.073 0.000 2.168 47 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.257 47 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.257 47 G C 1.010 176.038 174.900 0.214 0.000 0.997 47 G CA 0.447 45.619 45.100 0.120 0.000 0.708 47 G HN 0.451 nan 8.290 nan 0.000 0.520 48 A N -0.927 121.981 122.820 0.146 0.000 2.014 48 A HA 0.543 4.863 4.320 -0.000 0.000 0.218 48 A C 1.120 178.771 177.584 0.112 0.000 1.163 48 A CA 1.272 53.372 52.037 0.106 0.000 0.652 48 A CB 0.135 19.117 19.000 -0.030 0.000 0.808 48 A HN 0.826 nan 8.150 nan 0.000 0.449 49 I N 0.179 120.845 120.570 0.159 0.000 2.439 49 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 49 I C -0.756 175.555 176.117 0.324 0.000 1.021 49 I CA -0.344 61.106 61.300 0.249 0.000 1.091 49 I CB 1.762 39.817 38.000 0.093 0.000 1.242 49 I HN 0.325 nan 8.210 nan 0.000 0.439 50 Q N 4.127 124.203 119.800 0.460 0.000 2.668 50 Q HA 0.852 5.192 4.340 -0.000 0.000 0.298 50 Q C -0.992 175.158 176.000 0.250 0.000 1.071 50 Q CA -1.129 54.841 55.803 0.278 0.000 0.789 50 Q CB 2.552 31.396 28.738 0.177 0.000 1.497 50 Q HN 0.686 nan 8.270 nan 0.000 0.460 51 A N 1.068 123.968 122.820 0.133 0.000 2.287 51 A HA 0.534 4.854 4.320 -0.000 0.000 0.317 51 A C -0.827 176.783 177.584 0.043 0.000 1.220 51 A CA -0.533 51.562 52.037 0.096 0.000 0.835 51 A CB 0.787 19.827 19.000 0.067 0.000 1.180 51 A HN 0.514 nan 8.150 nan 0.000 0.500 52 K N 1.373 121.799 120.400 0.042 0.000 2.336 52 K HA 0.175 4.495 4.320 -0.000 0.000 0.262 52 K C -0.361 176.234 176.600 -0.008 0.000 0.992 52 K CA 0.237 56.522 56.287 -0.003 0.000 0.927 52 K CB 0.356 32.864 32.500 0.012 0.000 0.956 52 K HN 0.715 nan 8.250 nan 0.000 0.495 53 D N 2.035 122.421 120.400 -0.024 0.000 2.264 53 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 53 D C -0.459 175.835 176.300 -0.010 0.000 1.070 53 D CA -0.199 53.791 54.000 -0.016 0.000 0.912 53 D CB 1.038 41.823 40.800 -0.024 0.000 1.193 53 D HN 0.382 nan 8.370 nan 0.000 0.427 54 K N 0.646 121.043 120.400 -0.005 0.000 2.234 54 K HA 0.307 4.627 4.320 -0.000 0.000 0.282 54 K C 0.202 176.799 176.600 -0.005 0.000 1.039 54 K CA -0.804 55.481 56.287 -0.003 0.000 0.928 54 K CB 1.601 34.101 32.500 -0.000 0.000 1.039 54 K HN 0.285 nan 8.250 nan 0.000 0.470 55 K N 0.944 121.341 120.400 -0.005 0.000 2.148 55 K HA 0.565 4.885 4.320 -0.000 0.000 0.239 55 K C -0.340 176.258 176.600 -0.003 0.000 1.018 55 K CA -0.841 55.442 56.287 -0.005 0.000 0.923 55 K CB 1.321 33.818 32.500 -0.005 0.000 1.117 55 K HN 0.730 nan 8.250 nan 0.000 0.477 56 G N 0.396 109.194 108.800 -0.003 0.000 2.672 56 G HA2 0.291 4.251 3.960 -0.000 0.000 0.292 56 G HA3 0.291 4.251 3.960 -0.000 0.000 0.292 56 G C -1.549 173.350 174.900 -0.002 0.000 1.375 56 G CA -1.025 44.074 45.100 -0.002 0.000 0.890 56 G HN 0.571 nan 8.290 nan 0.000 0.476 57 N N 0.308 119.007 118.700 -0.001 0.000 2.472 57 N HA 0.407 5.147 4.740 -0.000 0.000 0.277 57 N C 0.069 175.578 175.510 -0.001 0.000 1.081 57 N CA -0.146 52.903 53.050 -0.001 0.000 0.973 57 N CB 1.544 40.030 38.487 -0.000 0.000 1.105 57 N HN 0.291 nan 8.380 nan 0.000 0.470 58 S N 1.527 117.227 115.700 -0.001 0.000 2.510 58 S HA 0.124 4.594 4.470 -0.000 0.000 0.279 58 S C 1.195 175.795 174.600 0.000 0.000 1.284 58 S CA -0.202 57.997 58.200 -0.001 0.000 1.059 58 S CB 0.521 63.720 63.200 -0.001 0.000 0.901 58 S HN 0.395 nan 8.310 nan 0.000 0.491 59 R N 2.232 122.733 120.500 0.000 0.000 2.427 59 R HA 0.141 4.481 4.340 -0.000 0.000 0.262 59 R C 2.123 178.424 176.300 0.002 0.000 0.943 59 R CA 0.057 56.158 56.100 0.001 0.000 1.081 59 R CB -0.082 30.219 30.300 0.001 0.000 1.166 59 R HN 0.775 nan 8.270 nan 0.000 0.534 60 G N 2.138 110.938 108.800 0.001 0.000 2.628 60 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 60 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 60 G C 1.286 176.188 174.900 0.003 0.000 1.240 60 G CA 0.651 45.752 45.100 0.002 0.000 0.792 60 G HN 0.295 nan 8.290 nan 0.000 0.593 61 R N 0.767 121.269 120.500 0.003 0.000 2.211 61 R HA -0.033 4.307 4.340 -0.000 0.000 0.240 61 R C 2.780 179.083 176.300 0.006 0.000 1.144 61 R CA 1.088 57.190 56.100 0.005 0.000 0.992 61 R CB -0.402 29.901 30.300 0.004 0.000 0.869 61 R HN 0.390 nan 8.270 nan 0.000 0.462 62 A N 1.240 124.063 122.820 0.005 0.000 1.970 62 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 62 A C 2.067 179.654 177.584 0.005 0.000 1.170 62 A CA 0.553 52.593 52.037 0.005 0.000 0.645 62 A CB -0.125 18.877 19.000 0.004 0.000 0.816 62 A HN 0.175 nan 8.150 nan 0.000 0.447 63 R N -0.037 120.465 120.500 0.004 0.000 2.066 63 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 63 R C 2.069 178.373 176.300 0.006 0.000 1.131 63 R CA 1.446 57.548 56.100 0.004 0.000 0.955 63 R CB -0.366 29.936 30.300 0.003 0.000 0.851 63 R HN 0.638 nan 8.270 nan 0.000 0.432 64 E N 0.490 120.694 120.200 0.008 0.000 2.048 64 E HA -0.286 4.064 4.350 -0.000 0.000 0.202 64 E C 2.137 178.746 176.600 0.015 0.000 1.021 64 E CA 1.347 57.754 56.400 0.011 0.000 0.825 64 E CB -0.207 29.500 29.700 0.012 0.000 0.756 64 E HN 0.243 nan 8.360 nan 0.000 0.454 65 R N 1.012 121.522 120.500 0.015 0.000 2.080 65 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 65 R C 2.355 178.665 176.300 0.016 0.000 1.137 65 R CA 1.926 58.037 56.100 0.019 0.000 0.943 65 R CB -0.161 30.148 30.300 0.016 0.000 0.846 65 R HN 0.221 nan 8.270 nan 0.000 0.431 66 Q N 0.077 119.883 119.800 0.010 0.000 2.173 66 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 66 Q C 2.113 178.114 176.000 0.001 0.000 0.989 66 Q CA 2.240 58.046 55.803 0.005 0.000 0.872 66 Q CB -0.004 28.736 28.738 0.003 0.000 0.909 66 Q HN 0.367 nan 8.270 nan 0.000 0.420 67 K N 0.128 120.529 120.400 0.003 0.000 2.001 67 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 67 K C 2.018 178.614 176.600 -0.007 0.000 1.048 67 K CA 0.878 57.163 56.287 -0.003 0.000 0.932 67 K CB 0.041 32.542 32.500 0.002 0.000 0.715 67 K HN 0.024 nan 8.250 nan 0.000 0.437 68 K N 0.841 121.251 120.400 0.016 0.000 2.113 68 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 68 K C 2.054 178.659 176.600 0.008 0.000 1.047 68 K CA 1.375 57.685 56.287 0.038 0.000 0.928 68 K CB -0.185 32.369 32.500 0.090 0.000 0.716 68 K HN 0.185 nan 8.250 nan 0.000 0.446 69 R N 0.023 120.529 120.500 0.009 0.000 2.193 69 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 69 R C 2.145 178.430 176.300 -0.025 0.000 1.055 69 R CA 0.751 56.852 56.100 0.002 0.000 0.995 69 R CB -0.053 30.255 30.300 0.012 0.000 0.893 69 R HN 0.136 nan 8.270 nan 0.000 0.459 70 A N 1.119 123.920 122.820 -0.033 0.000 2.072 70 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 70 A C 1.895 179.439 177.584 -0.067 0.000 1.156 70 A CA 0.851 52.865 52.037 -0.037 0.000 0.701 70 A CB 0.016 19.000 19.000 -0.027 0.000 0.816 70 A HN 0.062 nan 8.150 nan 0.000 0.458 71 K N -0.814 119.522 120.400 -0.107 0.000 2.487 71 K HA 0.231 4.551 4.320 -0.000 0.000 0.192 71 K C 1.031 177.465 176.600 -0.277 0.000 1.027 71 K CA 1.260 57.436 56.287 -0.185 0.000 1.054 71 K CB -0.241 32.126 32.500 -0.222 0.000 0.824 71 K HN 0.712 nan 8.250 nan 0.000 0.510 72 G N -0.295 108.396 108.800 -0.181 0.000 2.232 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 72 G C -0.150 174.734 174.900 -0.027 0.000 0.996 72 G CA 0.196 45.224 45.100 -0.120 0.000 0.626 72 G HN 0.430 nan 8.290 nan 0.000 0.509 73 H N 0.599 119.671 119.070 0.003 0.000 2.639 73 H HA 0.470 5.026 4.556 -0.000 0.000 0.373 73 H C 1.339 176.668 175.328 0.002 0.000 1.372 73 H CA 0.730 56.779 56.048 0.002 0.000 1.448 73 H CB -0.021 29.742 29.762 0.002 0.000 1.544 73 H HN 0.495 nan 8.280 nan 0.000 0.615 74 Q N -0.461 119.430 119.800 0.151 0.000 2.468 74 Q HA -0.211 4.129 4.340 -0.000 0.000 0.289 74 Q C -0.447 175.584 176.000 0.052 0.000 1.299 74 Q CA 0.760 56.606 55.803 0.071 0.000 0.838 74 Q CB -1.067 27.708 28.738 0.063 0.000 1.195 74 Q HN 0.549 nan 8.270 nan 0.000 0.456 75 K N -0.558 119.874 120.400 0.052 0.000 3.099 75 K HA 0.236 4.556 4.320 -0.000 0.000 0.197 75 K C 0.292 176.911 176.600 0.031 0.000 1.114 75 K CA 0.158 56.467 56.287 0.036 0.000 1.024 75 K CB 1.175 33.696 32.500 0.035 0.000 0.711 75 K HN 0.267 nan 8.250 nan 0.000 0.432 76 G N -0.073 108.744 108.800 0.027 0.000 2.504 76 G HA2 0.377 4.337 3.960 -0.000 0.000 0.288 76 G HA3 0.377 4.337 3.960 -0.000 0.000 0.288 76 G C 1.124 176.032 174.900 0.014 0.000 1.182 76 G CA -0.051 45.060 45.100 0.020 0.000 0.894 76 G HN 0.160 nan 8.290 nan 0.000 0.521 77 A N 0.517 123.343 122.820 0.011 0.000 1.940 77 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 77 A C 2.567 180.156 177.584 0.007 0.000 1.190 77 A CA 2.683 54.726 52.037 0.009 0.000 0.647 77 A CB -1.104 17.900 19.000 0.007 0.000 0.821 77 A HN 1.281 nan 8.150 nan 0.000 0.457 78 G N -1.829 106.974 108.800 0.006 0.000 2.559 78 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 78 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 78 G C 1.408 176.312 174.900 0.005 0.000 1.126 78 G CA 1.149 46.251 45.100 0.004 0.000 0.778 78 G HN 0.524 nan 8.290 nan 0.000 0.543 79 S N -0.454 115.251 115.700 0.008 0.000 2.535 79 S HA 0.218 4.688 4.470 -0.000 0.000 0.214 79 S C 0.955 175.561 174.600 0.010 0.000 0.980 79 S CA -0.414 57.791 58.200 0.010 0.000 0.907 79 S CB 0.427 63.635 63.200 0.014 0.000 0.790 79 S HN 0.320 nan 8.310 nan 0.000 0.510 80 R N 1.092 121.598 120.500 0.009 0.000 2.297 80 R HA 0.382 4.722 4.340 -0.000 0.000 0.308 80 R C 0.537 176.841 176.300 0.007 0.000 1.029 80 R CA -0.217 55.888 56.100 0.009 0.000 0.929 80 R CB 0.736 31.042 30.300 0.009 0.000 1.046 80 R HN -0.111 nan 8.270 nan 0.000 0.461 81 K N 1.058 121.462 120.400 0.006 0.000 2.344 81 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 81 K C 0.700 177.302 176.600 0.005 0.000 1.132 81 K CA 0.520 56.810 56.287 0.005 0.000 0.935 81 K CB 0.495 32.998 32.500 0.005 0.000 1.089 81 K HN 0.686 nan 8.250 nan 0.000 0.496 82 G N 0.697 109.500 108.800 0.005 0.000 2.562 82 G HA2 0.257 4.217 3.960 -0.000 0.000 0.275 82 G HA3 0.257 4.217 3.960 -0.000 0.000 0.275 82 G C -0.568 174.334 174.900 0.005 0.000 1.196 82 G CA -0.336 44.767 45.100 0.005 0.000 0.908 82 G HN 0.059 nan 8.290 nan 0.000 0.524 83 K N -0.680 119.722 120.400 0.004 0.000 2.156 83 K HA 0.418 4.738 4.320 -0.000 0.000 0.242 83 K C 1.572 178.175 176.600 0.005 0.000 1.033 83 K CA 0.623 56.912 56.287 0.004 0.000 0.878 83 K CB 0.559 33.060 32.500 0.002 0.000 1.057 83 K HN 0.359 nan 8.250 nan 0.000 0.505 84 A N 0.739 123.562 122.820 0.005 0.000 1.898 84 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 84 A C 1.897 179.486 177.584 0.009 0.000 1.181 84 A CA 1.878 53.920 52.037 0.007 0.000 0.620 84 A CB -1.081 17.923 19.000 0.007 0.000 0.819 84 A HN 0.793 nan 8.150 nan 0.000 0.442 85 G N -1.304 107.501 108.800 0.007 0.000 2.744 85 G HA2 0.233 4.193 3.960 -0.000 0.000 0.211 85 G HA3 0.233 4.193 3.960 -0.000 0.000 0.211 85 G C 1.315 176.221 174.900 0.009 0.000 1.143 85 G CA 1.028 46.133 45.100 0.008 0.000 0.788 85 G HN 0.705 nan 8.290 nan 0.000 0.534 86 A N 0.748 123.573 122.820 0.008 0.000 1.943 86 A HA 0.233 4.553 4.320 -0.000 0.000 0.213 86 A C 2.360 179.950 177.584 0.009 0.000 1.181 86 A CA 0.669 52.711 52.037 0.007 0.000 0.653 86 A CB -0.090 18.913 19.000 0.006 0.000 0.833 86 A HN 0.291 nan 8.150 nan 0.000 0.451 87 R N -1.058 119.448 120.500 0.009 0.000 2.119 87 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 87 R C 0.780 177.088 176.300 0.012 0.000 1.088 87 R CA 1.049 57.156 56.100 0.010 0.000 0.984 87 R CB 0.102 30.408 30.300 0.010 0.000 0.884 87 R HN 0.585 nan 8.270 nan 0.000 0.447 88 Q N 1.062 120.870 119.800 0.014 0.000 2.350 88 Q HA 0.098 4.438 4.340 -0.000 0.000 0.255 88 Q C -1.413 174.600 176.000 0.022 0.000 0.951 88 Q CA -0.471 55.343 55.803 0.018 0.000 0.751 88 Q CB 1.152 29.902 28.738 0.020 0.000 1.296 88 Q HN -0.004 nan 8.270 nan 0.000 0.453 89 N N 2.562 121.276 118.700 0.024 0.000 2.399 89 N HA -0.071 4.669 4.740 -0.000 0.000 0.284 89 N C 0.816 176.351 175.510 0.041 0.000 1.283 89 N CA 0.862 53.929 53.050 0.028 0.000 0.972 89 N CB 0.912 39.415 38.487 0.027 0.000 1.328 89 N HN 0.783 nan 8.380 nan 0.000 0.486 90 S N 3.388 119.111 115.700 0.038 0.000 2.441 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.242 90 S C 1.572 176.226 174.600 0.090 0.000 1.018 90 S CA 0.879 59.112 58.200 0.055 0.000 0.988 90 S CB -0.035 63.183 63.200 0.031 0.000 0.778 90 S HN 0.586 nan 8.310 nan 0.000 0.498 91 K N 1.019 121.465 120.400 0.077 0.000 2.098 91 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 91 K C 2.203 178.903 176.600 0.167 0.000 1.051 91 K CA 1.120 57.476 56.287 0.114 0.000 0.957 91 K CB -0.301 32.238 32.500 0.064 0.000 0.738 91 K HN 0.585 nan 8.250 nan 0.000 0.447 92 E N 0.784 121.045 120.200 0.103 0.000 2.058 92 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 92 E C 1.504 178.150 176.600 0.077 0.000 0.997 92 E CA 1.887 58.335 56.400 0.079 0.000 0.801 92 E CB -0.056 29.673 29.700 0.048 0.000 0.746 92 E HN 0.251 nan 8.360 nan 0.000 0.450 93 D N -0.529 119.924 120.400 0.088 0.000 2.178 93 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 93 D C 1.484 177.849 176.300 0.107 0.000 0.974 93 D CA 0.968 55.014 54.000 0.075 0.000 0.841 93 D CB -0.159 40.687 40.800 0.078 0.000 0.953 93 D HN 0.404 nan 8.370 nan 0.000 0.478 94 W N 1.440 122.732 121.300 -0.013 0.000 2.476 94 W HA -0.051 4.609 4.660 -0.000 0.000 0.281 94 W C 1.307 177.816 176.519 -0.017 0.000 1.230 94 W CA 0.804 58.138 57.345 -0.019 0.000 1.287 94 W CB -0.068 29.377 29.460 -0.026 0.000 1.108 94 W HN 0.009 nan 8.180 nan 0.000 0.567 95 E N 0.709 120.871 120.200 -0.064 0.000 2.047 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 95 E C 2.365 178.823 176.600 -0.236 0.000 0.987 95 E CA 1.645 57.926 56.400 -0.199 0.000 0.799 95 E CB -0.643 29.063 29.700 0.010 0.000 0.752 95 E HN 0.049 nan 8.360 nan 0.000 0.449 96 S N 0.779 116.404 115.700 -0.126 0.000 2.392 96 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 96 S C 1.978 176.478 174.600 -0.167 0.000 1.041 96 S CA 1.511 59.648 58.200 -0.106 0.000 1.100 96 S CB -0.135 63.034 63.200 -0.052 0.000 1.029 96 S HN 0.160 nan 8.310 nan 0.000 0.424 97 R N 0.225 120.614 120.500 -0.185 0.000 2.115 97 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 97 R C 2.262 178.359 176.300 -0.339 0.000 1.133 97 R CA 1.802 57.775 56.100 -0.212 0.000 0.935 97 R CB -0.709 29.491 30.300 -0.167 0.000 0.853 97 R HN 0.409 nan 8.270 nan 0.000 0.433 98 I N 1.082 121.264 120.570 -0.647 0.000 2.700 98 I HA -0.212 3.958 4.170 -0.000 0.000 0.261 98 I C 1.974 177.868 176.117 -0.372 0.000 1.219 98 I CA 1.320 62.203 61.300 -0.695 0.000 1.463 98 I CB -0.380 36.864 38.000 -1.260 0.000 1.092 98 I HN 0.201 nan 8.210 nan 0.000 0.452 99 R N -0.066 120.273 120.500 -0.269 0.000 2.080 99 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 99 R C 2.368 178.614 176.300 -0.090 0.000 1.107 99 R CA 1.141 57.159 56.100 -0.137 0.000 0.980 99 R CB -0.293 29.948 30.300 -0.099 0.000 0.879 99 R HN 0.286 nan 8.270 nan 0.000 0.439 100 A N 1.573 124.332 122.820 -0.102 0.000 1.849 100 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 100 A C 2.074 179.627 177.584 -0.053 0.000 1.202 100 A CA 1.648 53.646 52.037 -0.065 0.000 0.629 100 A CB -0.737 18.223 19.000 -0.068 0.000 0.834 100 A HN 0.341 nan 8.150 nan 0.000 0.447 101 Q N -1.046 118.705 119.800 -0.080 0.000 2.152 101 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 101 Q C 2.385 178.377 176.000 -0.014 0.000 0.985 101 Q CA 1.799 57.570 55.803 -0.054 0.000 0.863 101 Q CB -0.191 28.510 28.738 -0.062 0.000 0.904 101 Q HN 0.626 nan 8.270 nan 0.000 0.422 102 R N -0.395 120.095 120.500 -0.017 0.000 2.062 102 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 102 R C 2.444 178.827 176.300 0.138 0.000 1.128 102 R CA 1.622 57.781 56.100 0.098 0.000 0.960 102 R CB -0.243 30.118 30.300 0.101 0.000 0.855 102 R HN 0.201 nan 8.270 nan 0.000 0.432 103 T N 1.241 115.836 114.554 0.068 0.000 2.635 103 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 103 T C 1.659 176.398 174.700 0.065 0.000 1.040 103 T CA 1.749 63.885 62.100 0.060 0.000 1.156 103 T CB -0.216 68.665 68.868 0.023 0.000 0.863 103 T HN 0.086 nan 8.240 nan 0.000 0.430 104 K N 1.360 121.786 120.400 0.042 0.000 2.032 104 K HA -0.101 4.219 4.320 -0.000 0.000 0.218 104 K C 2.117 178.762 176.600 0.075 0.000 1.054 104 K CA 1.601 57.909 56.287 0.035 0.000 0.941 104 K CB -1.046 31.458 32.500 0.007 0.000 0.720 104 K HN 0.338 nan 8.250 nan 0.000 0.449 105 L N 0.092 121.391 121.223 0.127 0.000 2.043 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 105 L C 2.808 179.852 176.870 0.289 0.000 1.075 105 L CA 1.904 56.892 54.840 0.247 0.000 0.752 105 L CB -0.526 41.720 42.059 0.310 0.000 0.891 105 L HN 0.330 nan 8.230 nan 0.000 0.432 106 R N 0.427 121.073 120.500 0.243 0.000 2.094 106 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 106 R C 2.174 178.465 176.300 -0.015 0.000 1.137 106 R CA 2.053 58.201 56.100 0.079 0.000 0.943 106 R CB -0.147 30.204 30.300 0.085 0.000 0.850 106 R HN 0.447 nan 8.270 nan 0.000 0.433 107 E N 0.654 120.863 120.200 0.015 0.000 2.013 107 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 107 E C 2.139 178.729 176.600 -0.016 0.000 1.018 107 E CA 1.793 58.189 56.400 -0.007 0.000 0.834 107 E CB -0.414 29.288 29.700 0.003 0.000 0.770 107 E HN 0.344 nan 8.360 nan 0.000 0.459 108 L N 0.633 121.860 121.223 0.007 0.000 2.151 108 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 108 L C 2.779 179.638 176.870 -0.018 0.000 1.084 108 L CA 1.410 56.254 54.840 0.007 0.000 0.764 108 L CB -0.640 41.440 42.059 0.036 0.000 0.891 108 L HN 0.170 nan 8.230 nan 0.000 0.435 109 R N 0.288 120.752 120.500 -0.060 0.000 2.057 109 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 109 R C 1.925 178.151 176.300 -0.124 0.000 1.136 109 R CA 1.713 57.725 56.100 -0.146 0.000 0.952 109 R CB -0.051 30.006 30.300 -0.405 0.000 0.848 109 R HN 0.362 nan 8.270 nan 0.000 0.430 110 D N 0.275 120.604 120.400 -0.117 0.000 2.178 110 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 110 D C 1.599 177.865 176.300 -0.056 0.000 0.974 110 D CA 1.014 54.962 54.000 -0.087 0.000 0.841 110 D CB -0.212 40.544 40.800 -0.075 0.000 0.953 110 D HN 0.494 nan 8.370 nan 0.000 0.478 111 E N 0.379 120.552 120.200 -0.045 0.000 2.153 111 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 111 E C 1.311 177.893 176.600 -0.029 0.000 0.988 111 E CA 1.301 57.683 56.400 -0.030 0.000 0.811 111 E CB 0.030 29.717 29.700 -0.022 0.000 0.746 111 E HN 0.303 nan 8.360 nan 0.000 0.466 112 G N -0.757 108.022 108.800 -0.036 0.000 2.213 112 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.226 112 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.226 112 G C 1.065 175.954 174.900 -0.018 0.000 0.992 112 G CA 0.544 45.626 45.100 -0.030 0.000 0.632 112 G HN 0.328 nan 8.290 nan 0.000 0.511 113 T N 0.697 115.243 114.554 -0.013 0.000 2.822 113 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 113 T C 1.034 175.738 174.700 0.007 0.000 1.064 113 T CA 1.333 63.431 62.100 -0.003 0.000 1.131 113 T CB -0.009 68.859 68.868 -0.000 0.000 0.858 113 T HN 0.421 nan 8.240 nan 0.000 0.483 114 L N 1.323 122.553 121.223 0.012 0.000 2.365 114 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 114 L C 0.233 177.118 176.870 0.024 0.000 1.000 114 L CA -0.982 53.881 54.840 0.038 0.000 0.819 114 L CB 2.007 44.120 42.059 0.090 0.000 1.284 114 L HN 0.056 nan 8.230 nan 0.000 0.418 115 S N -0.226 115.498 115.700 0.040 0.000 2.580 115 S HA 0.092 4.562 4.470 -0.000 0.000 0.274 115 S C 1.148 175.785 174.600 0.061 0.000 1.329 115 S CA -0.195 58.023 58.200 0.030 0.000 1.036 115 S CB 1.479 64.699 63.200 0.033 0.000 0.919 115 S HN 0.732 nan 8.310 nan 0.000 0.515 116 S N 1.579 117.295 115.700 0.027 0.000 2.488 116 S HA -0.169 4.301 4.470 -0.000 0.000 0.246 116 S C 1.686 176.370 174.600 0.139 0.000 0.992 116 S CA 1.055 59.289 58.200 0.058 0.000 0.963 116 S CB -1.018 62.183 63.200 0.001 0.000 0.754 116 S HN 1.053 nan 8.310 nan 0.000 0.519 117 S N 1.238 117.000 115.700 0.104 0.000 2.441 117 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 117 S C 1.919 176.588 174.600 0.115 0.000 1.043 117 S CA 0.020 58.279 58.200 0.098 0.000 0.948 117 S CB -0.470 62.769 63.200 0.065 0.000 0.810 117 S HN 0.595 nan 8.310 nan 0.000 0.504 118 Q N -0.018 119.854 119.800 0.121 0.000 2.079 118 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 118 Q C 1.983 178.083 176.000 0.167 0.000 0.974 118 Q CA 1.620 57.497 55.803 0.123 0.000 0.840 118 Q CB -0.486 28.313 28.738 0.101 0.000 0.898 118 Q HN 0.772 nan 8.270 nan 0.000 0.430 119 Y N 1.796 122.126 120.300 0.050 0.000 2.114 119 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 119 Y C 2.495 178.452 175.900 0.094 0.000 1.143 119 Y CA 1.859 59.995 58.100 0.059 0.000 1.135 119 Y CB -0.115 38.353 38.460 0.015 0.000 0.980 119 Y HN -0.103 nan 8.280 nan 0.000 0.499 120 R N 1.274 121.824 120.500 0.083 0.000 2.112 120 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 120 R C 2.221 178.526 176.300 0.008 0.000 1.137 120 R CA 2.299 58.382 56.100 -0.030 0.000 0.944 120 R CB -1.271 29.079 30.300 0.084 0.000 0.857 120 R HN 0.655 nan 8.270 nan 0.000 0.435 121 D N -0.448 119.992 120.400 0.066 0.000 2.097 121 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 121 D C 1.907 178.279 176.300 0.121 0.000 0.989 121 D CA 1.499 55.556 54.000 0.096 0.000 0.827 121 D CB 0.060 40.929 40.800 0.114 0.000 0.966 121 D HN 0.326 nan 8.370 nan 0.000 0.456 122 L N -0.161 121.136 121.223 0.124 0.000 2.056 122 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 122 L C 2.596 179.561 176.870 0.159 0.000 1.078 122 L CA 0.872 55.818 54.840 0.176 0.000 0.749 122 L CB -0.638 41.489 42.059 0.113 0.000 0.901 122 L HN 0.150 nan 8.230 nan 0.000 0.433 123 Y N 1.572 121.777 120.300 -0.160 0.000 2.030 123 Y HA -0.367 4.183 4.550 -0.000 0.000 0.274 123 Y C 2.318 178.178 175.900 -0.067 0.000 1.153 123 Y CA 2.144 60.116 58.100 -0.213 0.000 1.115 123 Y CB -0.332 37.813 38.460 -0.526 0.000 0.969 123 Y HN 0.220 nan 8.280 nan 0.000 0.488 124 D N 0.014 120.485 120.400 0.118 0.000 2.228 124 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 124 D C 1.932 178.217 176.300 -0.025 0.000 0.988 124 D CA 1.573 55.597 54.000 0.041 0.000 0.864 124 D CB -0.220 40.629 40.800 0.082 0.000 0.928 124 D HN 0.458 nan 8.370 nan 0.000 0.469 125 K N -0.011 120.393 120.400 0.006 0.000 2.167 125 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 125 K C 2.069 178.548 176.600 -0.201 0.000 1.052 125 K CA 0.726 56.960 56.287 -0.089 0.000 0.956 125 K CB 0.122 32.610 32.500 -0.020 0.000 0.735 125 K HN 0.034 nan 8.250 nan 0.000 0.451 126 A N 1.116 123.932 122.820 -0.007 0.000 1.873 126 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 126 A C 2.344 179.887 177.584 -0.070 0.000 1.186 126 A CA 1.781 53.821 52.037 0.005 0.000 0.616 126 A CB -1.065 17.982 19.000 0.079 0.000 0.823 126 A HN 0.393 nan 8.150 nan 0.000 0.442 127 G N -0.807 107.911 108.800 -0.138 0.000 2.470 127 G HA2 0.106 4.066 3.960 -0.000 0.000 0.220 127 G HA3 0.106 4.066 3.960 -0.000 0.000 0.220 127 G C 1.201 176.147 174.900 0.076 0.000 1.121 127 G CA 1.063 46.147 45.100 -0.027 0.000 0.766 127 G HN 0.762 nan 8.290 nan 0.000 0.553 128 G N -0.523 108.260 108.800 -0.029 0.000 3.141 128 G HA2 0.396 4.356 3.960 -0.000 0.000 0.218 128 G HA3 0.396 4.356 3.960 -0.000 0.000 0.218 128 G C 1.085 175.934 174.900 -0.085 0.000 1.170 128 G CA 0.394 45.453 45.100 -0.067 0.000 0.769 128 G HN 1.243 nan 8.290 nan 0.000 0.546 129 G N 0.490 109.291 108.800 0.001 0.000 2.272 129 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 129 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 129 G C 0.783 175.562 174.900 -0.203 0.000 1.067 129 G CA 0.388 45.502 45.100 0.023 0.000 0.902 129 G HN 0.407 nan 8.290 nan 0.000 0.500 130 E N -1.128 118.760 120.200 -0.520 0.000 2.318 130 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 130 E C 0.594 176.648 176.600 -0.911 0.000 0.998 130 E CA 0.587 56.496 56.400 -0.818 0.000 0.859 130 E CB 0.174 29.139 29.700 -1.225 0.000 0.812 130 E HN 0.653 nan 8.360 nan 0.000 0.492 131 F N 1.084 120.980 119.950 -0.090 0.000 2.444 131 F HA 0.263 4.790 4.527 -0.000 0.000 0.342 131 F C 1.183 176.965 175.800 -0.030 0.000 1.121 131 F CA -0.956 56.998 58.000 -0.077 0.000 0.997 131 F CB 1.328 40.270 39.000 -0.097 0.000 1.130 131 F HN -0.290 nan 8.300 nan 0.000 0.454 132 D N 0.968 121.444 120.400 0.126 0.000 2.312 132 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 132 D C 0.587 176.932 176.300 0.075 0.000 0.964 132 D CA 0.994 55.044 54.000 0.083 0.000 0.877 132 D CB 0.267 41.105 40.800 0.063 0.000 0.924 132 D HN 0.507 nan 8.370 nan 0.000 0.515 133 S N -2.321 113.435 115.700 0.094 0.000 2.627 133 S HA 0.177 4.647 4.470 -0.000 0.000 0.268 133 S C 0.673 175.295 174.600 0.037 0.000 1.130 133 S CA -0.741 57.488 58.200 0.047 0.000 0.819 133 S CB 1.204 64.422 63.200 0.031 0.000 1.100 133 S HN -0.214 nan 8.310 nan 0.000 0.465 134 V N 1.747 121.661 119.914 -0.000 0.000 2.231 134 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 134 V C 3.178 179.257 176.094 -0.025 0.000 1.054 134 V CA 2.965 65.250 62.300 -0.025 0.000 1.015 134 V CB -1.769 30.039 31.823 -0.025 0.000 0.638 134 V HN 1.129 nan 8.190 nan 0.000 0.444 135 A N -0.163 122.654 122.820 -0.005 0.000 1.896 135 A HA -0.413 3.907 4.320 -0.000 0.000 0.220 135 A C 2.012 179.604 177.584 0.013 0.000 1.206 135 A CA 2.779 54.818 52.037 0.003 0.000 0.647 135 A CB -1.036 17.971 19.000 0.012 0.000 0.828 135 A HN 0.616 nan 8.150 nan 0.000 0.455 136 D N -1.124 119.299 120.400 0.038 0.000 2.104 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 136 D C 1.796 178.125 176.300 0.048 0.000 0.994 136 D CA 1.349 55.398 54.000 0.081 0.000 0.830 136 D CB -0.181 40.699 40.800 0.134 0.000 0.959 136 D HN 0.294 nan 8.370 nan 0.000 0.452 137 L N 1.175 122.345 121.223 -0.088 0.000 1.970 137 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 137 L C 1.917 178.671 176.870 -0.194 0.000 1.071 137 L CA 1.896 56.480 54.840 -0.427 0.000 0.751 137 L CB -0.826 40.961 42.059 -0.453 0.000 0.889 137 L HN 0.095 nan 8.230 nan 0.000 0.432 138 E N -0.637 119.501 120.200 -0.103 0.000 2.065 138 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 138 E C 2.308 178.895 176.600 -0.021 0.000 1.016 138 E CA 1.884 58.253 56.400 -0.051 0.000 0.818 138 E CB -0.232 29.450 29.700 -0.031 0.000 0.749 138 E HN 0.489 nan 8.360 nan 0.000 0.453 139 R N -0.323 120.181 120.500 0.007 0.000 2.091 139 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 139 R C 2.398 178.728 176.300 0.050 0.000 1.136 139 R CA 1.587 57.706 56.100 0.031 0.000 0.959 139 R CB -0.459 29.874 30.300 0.055 0.000 0.856 139 R HN 0.314 nan 8.270 nan 0.000 0.437 140 Y N 1.316 121.590 120.300 -0.043 0.000 2.242 140 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 140 Y C 1.970 177.846 175.900 -0.041 0.000 1.137 140 Y CA 1.184 59.277 58.100 -0.012 0.000 1.181 140 Y CB -0.157 38.311 38.460 0.014 0.000 0.989 140 Y HN -0.044 nan 8.280 nan 0.000 0.527 141 I N 0.338 120.883 120.570 -0.042 0.000 2.208 141 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 141 I C 0.596 176.638 176.117 -0.125 0.000 1.097 141 I CA 1.585 62.829 61.300 -0.093 0.000 1.363 141 I CB -0.444 37.531 38.000 -0.043 0.000 1.051 141 I HN 0.202 nan 8.210 nan 0.000 0.413 142 D N 2.457 122.801 120.400 -0.092 0.000 2.977 142 D HA 0.345 4.985 4.640 -0.000 0.000 0.241 142 D C 0.686 176.926 176.300 -0.101 0.000 1.206 142 D CA 0.633 54.587 54.000 -0.076 0.000 0.902 142 D CB -0.465 40.308 40.800 -0.044 0.000 1.131 142 D HN 0.354 nan 8.370 nan 0.000 0.447 143 A N 0.000 122.722 122.820 -0.163 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.934 52.037 -0.171 0.000 0.836 143 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486