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 2zlv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFXXXXXXXX DATA SEQUENCE XXXXXXNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.077 176.094 -0.029 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 Q N 1.224 121.007 119.800 -0.028 0.000 2.357 2 Q HA 0.660 5.000 4.340 0.001 0.000 0.266 2 Q C -1.988 173.991 176.000 -0.035 0.000 1.021 2 Q CA -0.167 55.619 55.803 -0.028 0.000 0.784 2 Q CB 1.513 30.239 28.738 -0.020 0.000 1.243 2 Q HN 0.495 nan 8.270 nan 0.000 0.465 3 L N 1.614 122.812 121.223 -0.042 0.000 2.333 3 L HA 0.501 4.841 4.340 0.001 0.000 0.269 3 L C 0.430 177.276 176.870 -0.039 0.000 1.010 3 L CA -0.289 54.522 54.840 -0.048 0.000 0.818 3 L CB 1.882 43.900 42.059 -0.068 0.000 1.306 3 L HN 0.671 nan 8.230 nan 0.000 0.430 4 S N -0.040 115.639 115.700 -0.036 0.000 2.624 4 S HA 0.335 4.806 4.470 0.001 0.000 0.263 4 S C 1.241 175.822 174.600 -0.031 0.000 1.287 4 S CA -0.046 58.136 58.200 -0.029 0.000 0.990 4 S CB 0.931 64.116 63.200 -0.025 0.000 0.950 4 S HN 0.799 nan 8.310 nan 0.000 0.561 5 G N -0.159 108.626 108.800 -0.024 0.000 2.442 5 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 5 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 5 G C 1.246 176.133 174.900 -0.022 0.000 1.141 5 G CA 0.878 45.965 45.100 -0.022 0.000 0.763 5 G HN 0.882 nan 8.290 nan 0.000 0.554 6 E N 0.393 120.581 120.200 -0.021 0.000 2.047 6 E HA -0.132 4.219 4.350 0.001 0.000 0.191 6 E C 2.341 178.926 176.600 -0.025 0.000 0.987 6 E CA 1.044 57.433 56.400 -0.019 0.000 0.799 6 E CB -0.122 29.567 29.700 -0.017 0.000 0.752 6 E HN 0.586 nan 8.360 nan 0.000 0.449 7 E N 0.563 120.742 120.200 -0.035 0.000 2.058 7 E HA -0.232 4.118 4.350 0.001 0.000 0.194 7 E C 2.174 178.737 176.600 -0.062 0.000 0.997 7 E CA 1.192 57.562 56.400 -0.050 0.000 0.801 7 E CB -0.104 29.560 29.700 -0.060 0.000 0.746 7 E HN 0.134 nan 8.360 nan 0.000 0.450 8 K N 0.851 121.217 120.400 -0.058 0.000 2.057 8 K HA -0.159 4.162 4.320 0.001 0.000 0.207 8 K C 2.137 178.714 176.600 -0.038 0.000 1.049 8 K CA 1.269 57.518 56.287 -0.063 0.000 0.931 8 K CB -0.117 32.351 32.500 -0.053 0.000 0.714 8 K HN 0.082 nan 8.250 nan 0.000 0.440 9 A N 1.036 123.845 122.820 -0.019 0.000 1.902 9 A HA -0.092 4.229 4.320 0.001 0.000 0.217 9 A C 2.359 179.952 177.584 0.014 0.000 1.181 9 A CA 1.852 53.890 52.037 0.001 0.000 0.623 9 A CB -0.899 18.102 19.000 0.001 0.000 0.818 9 A HN 0.503 nan 8.150 nan 0.000 0.443 10 A N -0.521 122.302 122.820 0.005 0.000 1.908 10 A HA -0.029 4.291 4.320 0.001 0.000 0.218 10 A C 2.246 179.868 177.584 0.062 0.000 1.181 10 A CA 1.861 53.911 52.037 0.023 0.000 0.627 10 A CB -1.027 17.977 19.000 0.006 0.000 0.818 10 A HN 0.395 nan 8.150 nan 0.000 0.445 11 V N 0.207 120.128 119.914 0.012 0.000 2.255 11 V HA -0.293 3.828 4.120 0.001 0.000 0.247 11 V C 2.599 178.763 176.094 0.116 0.000 1.051 11 V CA 2.158 64.447 62.300 -0.018 0.000 1.018 11 V CB -0.804 30.843 31.823 -0.294 0.000 0.641 11 V HN 0.586 nan 8.190 nan 0.000 0.445 12 L N -0.019 121.244 121.223 0.067 0.000 2.046 12 L HA -0.145 4.196 4.340 0.001 0.000 0.208 12 L C 2.700 179.685 176.870 0.191 0.000 1.077 12 L CA 1.566 56.489 54.840 0.138 0.000 0.747 12 L CB -0.833 41.287 42.059 0.102 0.000 0.896 12 L HN 0.366 nan 8.230 nan 0.000 0.432 13 A N -0.151 122.743 122.820 0.124 0.000 1.969 13 A HA -0.185 4.135 4.320 0.001 0.000 0.218 13 A C 2.214 179.843 177.584 0.075 0.000 1.169 13 A CA 1.421 53.514 52.037 0.093 0.000 0.635 13 A CB -0.517 18.514 19.000 0.053 0.000 0.810 13 A HN 0.330 nan 8.150 nan 0.000 0.445 14 L N -1.499 119.777 121.223 0.088 0.000 2.109 14 L HA -0.043 4.297 4.340 0.001 0.000 0.207 14 L C 2.208 179.077 176.870 -0.002 0.000 1.086 14 L CA 1.428 56.230 54.840 -0.064 0.000 0.760 14 L CB -0.468 41.561 42.059 -0.049 0.000 0.910 14 L HN 0.665 nan 8.230 nan 0.000 0.437 15 W N 0.512 121.838 121.300 0.044 0.000 2.392 15 W HA -0.216 4.444 4.660 -0.000 0.000 0.279 15 W C 1.598 178.170 176.519 0.088 0.000 1.225 15 W CA 1.451 58.842 57.345 0.076 0.000 1.233 15 W CB -0.012 29.497 29.460 0.081 0.000 1.122 15 W HN 0.303 nan 8.180 nan 0.000 0.561 16 D N 0.049 120.551 120.400 0.169 0.000 2.221 16 D HA -0.152 4.489 4.640 0.001 0.000 0.204 16 D C 1.541 177.850 176.300 0.015 0.000 0.982 16 D CA 1.426 55.488 54.000 0.104 0.000 0.857 16 D CB -0.129 40.733 40.800 0.102 0.000 0.934 16 D HN 0.261 nan 8.370 nan 0.000 0.475 17 K N -0.244 120.147 120.400 -0.014 0.000 2.374 17 K HA 0.148 4.469 4.320 0.001 0.000 0.196 17 K C -0.028 176.603 176.600 0.052 0.000 1.023 17 K CA -0.087 56.235 56.287 0.058 0.000 1.103 17 K CB 1.459 34.061 32.500 0.170 0.000 0.848 17 K HN -0.100 nan 8.250 nan 0.000 0.528 18 V N 3.043 122.838 119.914 -0.199 0.000 2.408 18 V HA 0.034 4.155 4.120 0.001 0.000 0.267 18 V C 0.012 175.899 176.094 -0.345 0.000 1.047 18 V CA -0.858 61.216 62.300 -0.378 0.000 0.937 18 V CB 0.736 31.941 31.823 -1.030 0.000 0.999 18 V HN 0.248 nan 8.190 nan 0.000 0.472 19 N N 4.508 123.053 118.700 -0.258 0.000 2.402 19 N HA 0.083 4.824 4.740 0.001 0.000 0.252 19 N C 1.042 176.429 175.510 -0.206 0.000 1.118 19 N CA 0.143 53.078 53.050 -0.192 0.000 0.945 19 N CB 0.933 39.330 38.487 -0.150 0.000 1.147 19 N HN 0.678 nan 8.380 nan 0.000 0.495 20 E N 2.140 122.259 120.200 -0.136 0.000 2.150 20 E HA -0.191 4.160 4.350 0.001 0.000 0.193 20 E C 0.991 177.560 176.600 -0.053 0.000 0.985 20 E CA 0.803 57.161 56.400 -0.071 0.000 0.814 20 E CB 0.275 30.016 29.700 0.069 0.000 0.752 20 E HN 0.728 nan 8.360 nan 0.000 0.466 21 E N 1.075 121.243 120.200 -0.053 0.000 2.028 21 E HA -0.240 4.111 4.350 0.001 0.000 0.191 21 E C 2.092 178.653 176.600 -0.065 0.000 0.988 21 E CA 1.120 57.494 56.400 -0.045 0.000 0.799 21 E CB 0.104 29.784 29.700 -0.033 0.000 0.755 21 E HN 0.197 nan 8.360 nan 0.000 0.447 22 E N -0.187 119.958 120.200 -0.092 0.000 2.046 22 E HA -0.132 4.219 4.350 0.001 0.000 0.190 22 E C 2.158 178.667 176.600 -0.152 0.000 0.982 22 E CA 1.055 57.400 56.400 -0.093 0.000 0.800 22 E CB 0.203 29.855 29.700 -0.079 0.000 0.756 22 E HN 0.139 nan 8.360 nan 0.000 0.449 23 V N 0.893 120.641 119.914 -0.276 0.000 2.343 23 V HA -0.196 3.925 4.120 0.001 0.000 0.247 23 V C 2.420 178.410 176.094 -0.173 0.000 1.051 23 V CA 1.936 64.035 62.300 -0.335 0.000 1.036 23 V CB -0.948 30.616 31.823 -0.431 0.000 0.654 23 V HN 0.508 nan 8.190 nan 0.000 0.451 24 G N 0.061 108.792 108.800 -0.115 0.000 2.433 24 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 24 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 24 G C 1.661 176.523 174.900 -0.062 0.000 1.186 24 G CA 0.950 46.014 45.100 -0.060 0.000 0.779 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N 0.390 109.156 108.800 -0.058 0.000 2.446 25 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 25 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 25 G C 1.588 176.458 174.900 -0.050 0.000 1.168 25 G CA 1.287 46.359 45.100 -0.047 0.000 0.771 25 G HN 0.538 nan 8.290 nan 0.000 0.551 26 E N 0.357 120.528 120.200 -0.049 0.000 2.106 26 E HA 0.028 4.379 4.350 0.001 0.000 0.192 26 E C 2.769 179.340 176.600 -0.049 0.000 0.984 26 E CA 0.854 57.232 56.400 -0.037 0.000 0.806 26 E CB -0.205 29.498 29.700 0.005 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.458 27 A N 0.929 123.711 122.820 -0.064 0.000 1.898 27 A HA -0.139 4.182 4.320 0.001 0.000 0.216 27 A C 2.092 179.647 177.584 -0.047 0.000 1.181 27 A CA 1.036 53.038 52.037 -0.060 0.000 0.620 27 A CB -0.552 18.399 19.000 -0.081 0.000 0.819 27 A HN 0.357 nan 8.150 nan 0.000 0.442 28 L N 0.012 121.194 121.223 -0.068 0.000 2.056 28 L HA 0.036 4.376 4.340 0.001 0.000 0.207 28 L C 2.470 179.281 176.870 -0.099 0.000 1.078 28 L CA 2.082 56.858 54.840 -0.108 0.000 0.749 28 L CB -1.040 40.919 42.059 -0.167 0.000 0.901 28 L HN 0.324 nan 8.230 nan 0.000 0.433 29 G N -0.747 108.007 108.800 -0.076 0.000 2.476 29 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 29 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 29 G C 1.764 176.630 174.900 -0.057 0.000 1.164 29 G CA 0.917 45.981 45.100 -0.060 0.000 0.768 29 G HN 0.377 nan 8.290 nan 0.000 0.560 30 R N -0.568 119.900 120.500 -0.055 0.000 2.092 30 R HA 0.036 4.377 4.340 0.001 0.000 0.231 30 R C 2.511 178.772 176.300 -0.065 0.000 1.119 30 R CA 0.977 57.038 56.100 -0.065 0.000 0.970 30 R CB -0.539 29.729 30.300 -0.054 0.000 0.864 30 R HN 0.367 nan 8.270 nan 0.000 0.440 31 L N 1.290 122.507 121.223 -0.010 0.000 2.013 31 L HA -0.204 4.137 4.340 0.001 0.000 0.212 31 L C 1.976 178.838 176.870 -0.013 0.000 1.073 31 L CA 1.762 56.641 54.840 0.064 0.000 0.753 31 L CB -0.350 41.748 42.059 0.065 0.000 0.890 31 L HN 0.148 nan 8.230 nan 0.000 0.432 32 L N -1.842 119.361 121.223 -0.033 0.000 2.131 32 L HA -0.187 4.154 4.340 0.001 0.000 0.210 32 L C 2.288 179.113 176.870 -0.075 0.000 1.092 32 L CA 0.879 55.702 54.840 -0.028 0.000 0.759 32 L CB -0.557 41.508 42.059 0.009 0.000 0.903 32 L HN 0.171 nan 8.230 nan 0.000 0.435 33 V N -1.297 118.557 119.914 -0.100 0.000 2.446 33 V HA -0.122 3.999 4.120 0.001 0.000 0.244 33 V C 2.252 178.224 176.094 -0.203 0.000 1.039 33 V CA 0.937 63.166 62.300 -0.118 0.000 1.045 33 V CB 0.348 32.112 31.823 -0.098 0.000 0.681 33 V HN 0.149 nan 8.190 nan 0.000 0.459 34 V N -1.345 118.375 119.914 -0.324 0.000 2.591 34 V HA -0.088 4.033 4.120 0.001 0.000 0.249 34 V C 0.750 176.343 176.094 -0.836 0.000 1.053 34 V CA 1.255 63.193 62.300 -0.603 0.000 1.068 34 V CB -0.558 30.786 31.823 -0.799 0.000 0.689 34 V HN 0.614 nan 8.190 nan 0.000 0.462 35 Y N -0.733 119.350 120.300 -0.362 0.000 2.747 35 Y HA 0.411 4.962 4.550 0.001 0.000 0.362 35 Y C -1.968 173.383 175.900 -0.916 0.000 1.026 35 Y CA -2.955 54.617 58.100 -0.880 0.000 1.135 35 Y CB 0.328 38.154 38.460 -1.057 0.000 1.175 35 Y HN 0.176 nan 8.280 nan 0.000 0.643 36 P HA -0.179 nan 4.420 nan 0.000 0.221 36 P C 1.314 178.630 177.300 0.027 0.000 1.145 36 P CA 1.579 64.624 63.100 -0.092 0.000 0.795 36 P CB -0.058 31.667 31.700 0.041 0.000 0.775 37 W N 0.199 121.597 121.300 0.163 0.000 2.392 37 W HA -0.148 4.513 4.660 0.001 0.000 0.279 37 W C 1.565 178.237 176.519 0.254 0.000 1.225 37 W CA 1.593 59.039 57.345 0.167 0.000 1.233 37 W CB -2.571 26.980 29.460 0.152 0.000 1.122 37 W HN -0.058 nan 8.180 nan 0.000 0.561 38 T N -1.477 113.003 114.554 -0.123 0.000 3.007 38 T HA -0.193 4.158 4.350 0.001 0.000 0.270 38 T C 1.513 176.429 174.700 0.360 0.000 1.107 38 T CA 1.506 63.730 62.100 0.208 0.000 1.118 38 T CB -0.610 68.297 68.868 0.065 0.000 0.889 38 T HN 0.493 nan 8.240 nan 0.000 0.506 39 Q N 0.343 120.270 119.800 0.213 0.000 2.439 39 Q HA 0.000 4.341 4.340 0.001 0.000 0.211 39 Q C 2.378 178.461 176.000 0.138 0.000 0.978 39 Q CA 0.660 56.579 55.803 0.193 0.000 0.897 39 Q CB -0.227 28.581 28.738 0.116 0.000 0.956 39 Q HN 0.577 nan 8.270 nan 0.000 0.483 40 R N -0.196 120.368 120.500 0.106 0.000 2.148 40 R HA -0.099 4.241 4.340 0.001 0.000 0.227 40 R C 0.865 176.964 176.300 -0.335 0.000 1.103 40 R CA 1.027 57.039 56.100 -0.147 0.000 0.983 40 R CB 0.171 30.292 30.300 -0.298 0.000 0.874 40 R HN 0.195 nan 8.270 nan 0.000 0.451 41 F N -1.517 118.352 119.950 -0.136 0.000 2.731 41 F HA 0.297 4.825 4.527 0.002 0.000 0.298 41 F C 0.070 175.420 175.800 -0.750 0.000 1.106 41 F CA -0.137 57.594 58.000 -0.447 0.000 1.329 41 F CB 0.413 39.060 39.000 -0.588 0.000 1.100 41 F HN -0.169 nan 8.300 nan 0.000 0.592 58 P HA -0.005 nan 4.420 nan 0.000 0.231 58 P C 0.799 178.122 177.300 0.038 0.000 1.158 58 P CA 1.016 64.130 63.100 0.024 0.000 0.763 58 P CB 0.182 31.895 31.700 0.023 0.000 0.805 59 K N -0.680 119.750 120.400 0.051 0.000 2.352 59 K HA 0.123 4.444 4.320 0.001 0.000 0.194 59 K C 1.917 178.571 176.600 0.090 0.000 1.038 59 K CA 0.120 56.454 56.287 0.079 0.000 1.023 59 K CB -0.452 32.103 32.500 0.091 0.000 0.840 59 K HN 0.038 nan 8.250 nan 0.000 0.519 60 V N 1.578 121.522 119.914 0.049 0.000 2.295 60 V HA -0.239 3.882 4.120 0.001 0.000 0.246 60 V C 2.512 178.612 176.094 0.010 0.000 1.049 60 V CA 1.786 64.090 62.300 0.007 0.000 1.024 60 V CB -0.321 31.490 31.823 -0.020 0.000 0.648 60 V HN 0.320 nan 8.190 nan 0.000 0.447 61 K N 0.246 120.653 120.400 0.013 0.000 2.009 61 K HA -0.222 4.098 4.320 0.001 0.000 0.210 61 K C 2.210 178.822 176.600 0.021 0.000 1.049 61 K CA 1.826 58.117 56.287 0.006 0.000 0.929 61 K CB -0.423 32.079 32.500 0.004 0.000 0.714 61 K HN 0.411 nan 8.250 nan 0.000 0.440 62 A N 0.189 123.038 122.820 0.048 0.000 1.902 62 A HA -0.227 4.094 4.320 0.001 0.000 0.217 62 A C 2.016 179.658 177.584 0.096 0.000 1.181 62 A CA 2.057 54.134 52.037 0.066 0.000 0.623 62 A CB -0.895 18.153 19.000 0.081 0.000 0.818 62 A HN 0.628 nan 8.150 nan 0.000 0.443 63 H N -0.692 118.402 119.070 0.040 0.000 2.395 63 H HA 0.086 4.643 4.556 0.002 0.000 0.299 63 H C 2.158 177.506 175.328 0.034 0.000 1.070 63 H CA 1.558 57.642 56.048 0.061 0.000 1.356 63 H CB -0.561 29.251 29.762 0.082 0.000 1.401 63 H HN 0.329 nan 8.280 nan 0.000 0.524 64 G N 0.964 109.719 108.800 -0.076 0.000 2.505 64 G HA2 -0.384 3.577 3.960 0.001 0.000 0.220 64 G HA3 -0.384 3.577 3.960 0.001 0.000 0.220 64 G C 1.718 176.582 174.900 -0.059 0.000 1.145 64 G CA 1.016 46.059 45.100 -0.095 0.000 0.761 64 G HN 0.453 nan 8.290 nan 0.000 0.571 65 K N 0.360 120.744 120.400 -0.026 0.000 2.057 65 K HA -0.134 4.186 4.320 0.001 0.000 0.207 65 K C 2.449 179.083 176.600 0.057 0.000 1.049 65 K CA 1.247 57.543 56.287 0.016 0.000 0.931 65 K CB -0.081 32.425 32.500 0.010 0.000 0.714 65 K HN 0.077 nan 8.250 nan 0.000 0.440 66 K N 0.634 121.037 120.400 0.005 0.000 2.097 66 K HA -0.078 4.243 4.320 0.001 0.000 0.206 66 K C 2.193 178.839 176.600 0.076 0.000 1.049 66 K CA 0.855 57.172 56.287 0.051 0.000 0.933 66 K CB -0.599 31.910 32.500 0.016 0.000 0.717 66 K HN 0.056 nan 8.250 nan 0.000 0.442 67 V N 1.935 121.826 119.914 -0.038 0.000 2.295 67 V HA -0.208 3.913 4.120 0.001 0.000 0.246 67 V C 2.445 178.737 176.094 0.330 0.000 1.049 67 V CA 1.349 63.710 62.300 0.102 0.000 1.024 67 V CB -0.385 31.471 31.823 0.054 0.000 0.648 67 V HN 0.194 nan 8.190 nan 0.000 0.447 68 L N -0.419 120.981 121.223 0.296 0.000 2.093 68 L HA -0.179 4.162 4.340 0.001 0.000 0.208 68 L C 2.506 179.667 176.870 0.485 0.000 1.085 68 L CA 2.294 57.378 54.840 0.406 0.000 0.755 68 L CB -1.355 40.839 42.059 0.226 0.000 0.904 68 L HN 0.522 nan 8.230 nan 0.000 0.435 69 H N -0.846 118.384 119.070 0.267 0.000 2.387 69 H HA -0.149 4.408 4.556 0.001 0.000 0.299 69 H C 2.528 177.989 175.328 0.221 0.000 1.090 69 H CA 1.919 58.113 56.048 0.243 0.000 1.332 69 H CB 0.188 30.040 29.762 0.150 0.000 1.386 69 H HN 0.162 nan 8.280 nan 0.000 0.516 70 S N -1.083 114.692 115.700 0.125 0.000 2.356 70 S HA -0.144 4.327 4.470 0.001 0.000 0.223 70 S C 2.024 176.692 174.600 0.113 0.000 1.032 70 S CA 1.268 59.501 58.200 0.053 0.000 1.005 70 S CB -0.601 62.680 63.200 0.136 0.000 0.867 70 S HN 0.446 nan 8.310 nan 0.000 0.449 71 F N 1.815 121.851 119.950 0.144 0.000 2.091 71 F HA -0.034 4.493 4.527 0.001 0.000 0.299 71 F C 2.622 178.294 175.800 -0.213 0.000 1.103 71 F CA 1.315 59.344 58.000 0.049 0.000 1.228 71 F CB -0.990 38.066 39.000 0.093 0.000 0.984 71 F HN 0.374 nan 8.300 nan 0.000 0.477 72 G N -0.542 108.279 108.800 0.035 0.000 2.469 72 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 72 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 72 G C 1.498 176.227 174.900 -0.284 0.000 1.150 72 G CA 1.167 46.096 45.100 -0.285 0.000 0.763 72 G HN 0.381 nan 8.290 nan 0.000 0.561 73 E N 0.085 120.206 120.200 -0.131 0.000 2.077 73 E HA -0.067 4.284 4.350 0.001 0.000 0.193 73 E C 2.800 179.392 176.600 -0.014 0.000 0.989 73 E CA 0.604 56.968 56.400 -0.060 0.000 0.800 73 E CB -0.360 29.197 29.700 -0.238 0.000 0.746 73 E HN 0.408 nan 8.360 nan 0.000 0.452 74 G N 1.085 109.874 108.800 -0.017 0.000 2.446 74 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 74 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 74 G C 1.742 176.595 174.900 -0.079 0.000 1.168 74 G CA 0.825 45.993 45.100 0.112 0.000 0.771 74 G HN 0.143 nan 8.290 nan 0.000 0.551 75 V N 0.399 120.118 119.914 -0.326 0.000 2.568 75 V HA -0.185 3.936 4.120 0.001 0.000 0.253 75 V C 2.121 177.936 176.094 -0.465 0.000 1.072 75 V CA 2.048 64.037 62.300 -0.518 0.000 1.084 75 V CB -0.673 30.558 31.823 -0.986 0.000 0.676 75 V HN 0.587 nan 8.190 nan 0.000 0.469 76 H N -2.064 116.864 119.070 -0.237 0.000 2.551 76 H HA 0.208 4.765 4.556 0.001 0.000 0.271 76 H C 0.478 175.458 175.328 -0.579 0.000 0.984 76 H CA 0.199 56.044 56.048 -0.340 0.000 1.164 76 H CB 0.257 29.822 29.762 -0.330 0.000 1.437 76 H HN 0.455 nan 8.280 nan 0.000 0.550 77 H N 0.348 119.396 119.070 -0.037 0.000 2.825 77 H HA 0.107 4.665 4.556 0.003 0.000 0.226 77 H C 0.683 175.981 175.328 -0.050 0.000 1.414 77 H CA -0.007 56.011 56.048 -0.050 0.000 1.198 77 H CB 0.470 30.178 29.762 -0.090 0.000 2.013 77 H HN 0.286 nan 8.280 nan 0.000 0.530 78 L N -0.228 120.993 121.223 -0.003 0.000 2.275 78 L HA -0.083 4.258 4.340 0.001 0.000 0.215 78 L C 1.334 178.202 176.870 -0.004 0.000 1.119 78 L CA 1.062 55.891 54.840 -0.019 0.000 0.790 78 L CB 0.134 42.153 42.059 -0.065 0.000 0.919 78 L HN 0.172 nan 8.230 nan 0.000 0.443 79 D N 0.305 120.707 120.400 0.004 0.000 2.340 79 D HA 0.000 4.641 4.640 0.001 0.000 0.220 79 D C -0.059 176.245 176.300 0.007 0.000 1.039 79 D CA 0.408 54.409 54.000 0.001 0.000 0.866 79 D CB 0.051 40.849 40.800 -0.003 0.000 0.913 79 D HN 0.532 nan 8.370 nan 0.000 0.523 80 N N -0.391 118.321 118.700 0.021 0.000 2.635 80 N HA 0.098 4.839 4.740 0.001 0.000 0.252 80 N C 0.688 176.200 175.510 0.002 0.000 1.589 80 N CA -0.158 52.892 53.050 0.000 0.000 0.828 80 N CB -0.323 38.158 38.487 -0.010 0.000 1.403 80 N HN -0.123 nan 8.380 nan 0.000 0.518 81 L N -0.010 121.236 121.223 0.038 0.000 2.083 81 L HA -0.066 4.275 4.340 0.001 0.000 0.209 81 L C 2.153 179.097 176.870 0.123 0.000 1.083 81 L CA 1.284 56.204 54.840 0.133 0.000 0.752 81 L CB -0.231 41.900 42.059 0.122 0.000 0.899 81 L HN 0.335 nan 8.230 nan 0.000 0.433 82 K N 0.122 120.507 120.400 -0.024 0.000 2.009 82 K HA -0.151 4.170 4.320 0.001 0.000 0.210 82 K C 2.167 178.683 176.600 -0.140 0.000 1.049 82 K CA 1.528 57.719 56.287 -0.161 0.000 0.929 82 K CB -0.618 31.695 32.500 -0.312 0.000 0.714 82 K HN 0.396 nan 8.250 nan 0.000 0.440 83 G N 0.464 109.191 108.800 -0.122 0.000 2.418 83 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 83 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 83 G C 1.455 176.254 174.900 -0.168 0.000 1.158 83 G CA 1.386 46.413 45.100 -0.122 0.000 0.771 83 G HN 0.247 nan 8.290 nan 0.000 0.545 84 T N 0.661 115.075 114.554 -0.234 0.000 2.788 84 T HA -0.069 4.282 4.350 0.001 0.000 0.268 84 T C 1.520 175.865 174.700 -0.591 0.000 1.044 84 T CA 0.957 62.763 62.100 -0.490 0.000 1.139 84 T CB -0.260 68.205 68.868 -0.671 0.000 0.867 84 T HN 0.303 nan 8.240 nan 0.000 0.454 85 F N 0.246 120.112 119.950 -0.141 0.000 2.639 85 F HA 0.562 5.089 4.527 0.001 0.000 0.302 85 F C 1.969 177.722 175.800 -0.078 0.000 1.097 85 F CA -0.600 57.327 58.000 -0.122 0.000 1.294 85 F CB -0.299 38.609 39.000 -0.153 0.000 1.027 85 F HN 0.056 nan 8.300 nan 0.000 0.550 86 A N 0.895 123.740 122.820 0.040 0.000 1.869 86 A HA -0.228 4.093 4.320 0.001 0.000 0.218 86 A C 2.503 180.113 177.584 0.042 0.000 1.203 86 A CA 2.360 54.431 52.037 0.057 0.000 0.638 86 A CB -1.165 17.842 19.000 0.013 0.000 0.831 86 A HN 0.345 nan 8.150 nan 0.000 0.450 87 A N -0.593 122.221 122.820 -0.009 0.000 1.877 87 A HA -0.044 4.277 4.320 0.001 0.000 0.216 87 A C 2.191 179.742 177.584 -0.056 0.000 1.186 87 A CA 1.560 53.577 52.037 -0.033 0.000 0.620 87 A CB -0.659 18.310 19.000 -0.051 0.000 0.822 87 A HN 0.497 nan 8.150 nan 0.000 0.443 88 L N -0.661 120.544 121.223 -0.029 0.000 2.131 88 L HA -0.157 4.184 4.340 0.001 0.000 0.210 88 L C 2.884 179.698 176.870 -0.093 0.000 1.092 88 L CA 1.379 56.168 54.840 -0.085 0.000 0.759 88 L CB -0.461 41.693 42.059 0.158 0.000 0.903 88 L HN 0.510 nan 8.230 nan 0.000 0.435 89 S N 0.164 115.910 115.700 0.078 0.000 2.356 89 S HA -0.230 4.240 4.470 0.001 0.000 0.223 89 S C 1.910 176.534 174.600 0.040 0.000 1.032 89 S CA 1.770 60.059 58.200 0.148 0.000 1.005 89 S CB -0.114 63.192 63.200 0.176 0.000 0.867 89 S HN 0.662 nan 8.310 nan 0.000 0.449 90 E N 0.844 121.022 120.200 -0.038 0.000 2.072 90 E HA -0.143 4.207 4.350 0.001 0.000 0.191 90 E C 2.319 178.831 176.600 -0.146 0.000 0.985 90 E CA 1.162 57.501 56.400 -0.101 0.000 0.801 90 E CB -0.774 28.880 29.700 -0.076 0.000 0.750 90 E HN 0.532 nan 8.360 nan 0.000 0.452 91 L N 0.975 122.081 121.223 -0.195 0.000 1.990 91 L HA -0.237 4.104 4.340 0.001 0.000 0.213 91 L C 2.693 179.429 176.870 -0.225 0.000 1.072 91 L CA 1.915 56.602 54.840 -0.256 0.000 0.755 91 L CB -0.477 41.360 42.059 -0.370 0.000 0.889 91 L HN 0.346 nan 8.230 nan 0.000 0.432 92 H N -1.972 117.138 119.070 0.068 0.000 2.428 92 H HA -0.149 4.408 4.556 0.001 0.000 0.296 92 H C 2.341 177.737 175.328 0.113 0.000 1.062 92 H CA 1.360 57.516 56.048 0.179 0.000 1.350 92 H CB -0.594 29.424 29.762 0.427 0.000 1.403 92 H HN 0.531 nan 8.280 nan 0.000 0.533 93 C N 1.713 120.991 119.300 -0.036 0.000 2.631 93 C HA -0.104 4.357 4.460 0.001 0.000 0.283 93 C C 2.411 177.185 174.990 -0.360 0.000 1.295 93 C CA 1.396 60.131 59.018 -0.473 0.000 1.697 93 C CB -0.639 26.459 27.740 -1.071 0.000 2.128 93 C HN 0.704 nan 8.230 nan 0.000 0.503 94 D N -0.013 120.198 120.400 -0.314 0.000 2.271 94 D HA -0.037 4.604 4.640 0.001 0.000 0.206 94 D C 1.969 178.013 176.300 -0.426 0.000 0.967 94 D CA 0.874 54.702 54.000 -0.286 0.000 0.867 94 D CB -0.325 40.388 40.800 -0.145 0.000 0.960 94 D HN 0.357 nan 8.370 nan 0.000 0.509 95 K N 0.170 120.365 120.400 -0.342 0.000 2.067 95 K HA 0.190 4.511 4.320 0.001 0.000 0.203 95 K C 2.086 178.502 176.600 -0.306 0.000 1.048 95 K CA 0.611 56.750 56.287 -0.247 0.000 0.954 95 K CB 0.050 32.481 32.500 -0.116 0.000 0.737 95 K HN 0.294 nan 8.250 nan 0.000 0.444 96 L N -0.541 120.528 121.223 -0.256 0.000 2.470 96 L HA 0.142 4.482 4.340 0.001 0.000 0.219 96 L C -0.183 176.789 176.870 0.170 0.000 1.071 96 L CA -0.006 54.854 54.840 0.033 0.000 0.850 96 L CB -0.285 41.875 42.059 0.168 0.000 1.040 96 L HN 0.290 nan 8.230 nan 0.000 0.475 97 H N -0.680 118.510 119.070 0.200 0.000 2.819 97 H HA -0.097 4.460 4.556 0.002 0.000 0.315 97 H C -0.277 175.215 175.328 0.274 0.000 1.242 97 H CA 0.034 56.205 56.048 0.205 0.000 1.157 97 H CB -2.113 27.742 29.762 0.155 0.000 1.451 97 H HN 0.078 nan 8.280 nan 0.000 0.430 98 V N 1.602 121.675 119.914 0.264 0.000 2.432 98 V HA 0.013 4.133 4.120 0.001 0.000 0.271 98 V C 1.183 177.243 176.094 -0.055 0.000 1.046 98 V CA -0.258 62.026 62.300 -0.027 0.000 0.945 98 V CB 1.709 33.401 31.823 -0.218 0.000 0.992 98 V HN 0.346 nan 8.190 nan 0.000 0.471 99 D N 8.128 128.455 120.400 -0.123 0.000 2.450 99 D HA 0.056 4.697 4.640 0.001 0.000 0.247 99 D C -1.340 174.593 176.300 -0.612 0.000 1.162 99 D CA -1.225 52.642 54.000 -0.223 0.000 0.879 99 D CB 1.951 42.677 40.800 -0.123 0.000 1.163 99 D HN 0.296 nan 8.370 nan 0.000 0.472 100 P HA -0.145 nan 4.420 nan 0.000 0.223 100 P C 1.012 177.967 177.300 -0.575 0.000 1.144 100 P CA 0.513 63.026 63.100 -0.977 0.000 0.783 100 P CB 0.388 31.701 31.700 -0.646 0.000 0.771 101 E N 0.480 120.459 120.200 -0.368 0.000 2.160 101 E HA -0.154 4.196 4.350 0.001 0.000 0.195 101 E C 1.593 178.066 176.600 -0.212 0.000 0.991 101 E CA 0.776 57.052 56.400 -0.207 0.000 0.810 101 E CB -0.449 29.164 29.700 -0.145 0.000 0.742 101 E HN 0.292 nan 8.360 nan 0.000 0.466 102 N N -0.012 118.491 118.700 -0.329 0.000 2.381 102 N HA -0.118 4.623 4.740 0.001 0.000 0.182 102 N C 1.584 176.999 175.510 -0.159 0.000 1.025 102 N CA 0.566 53.472 53.050 -0.239 0.000 0.888 102 N CB -0.267 38.069 38.487 -0.251 0.000 0.965 102 N HN 0.158 nan 8.380 nan 0.000 0.438 103 F N 1.715 121.595 119.950 -0.116 0.000 2.186 103 F HA 0.034 4.562 4.527 0.002 0.000 0.299 103 F C 2.385 178.155 175.800 -0.050 0.000 1.090 103 F CA 0.578 58.511 58.000 -0.112 0.000 1.307 103 F CB -0.555 38.340 39.000 -0.175 0.000 1.019 103 F HN -0.043 nan 8.300 nan 0.000 0.489 104 R N 0.158 120.723 120.500 0.108 0.000 2.075 104 R HA -0.081 4.259 4.340 0.001 0.000 0.232 104 R C 2.263 178.582 176.300 0.032 0.000 1.126 104 R CA 1.122 57.261 56.100 0.065 0.000 0.963 104 R CB -0.801 29.513 30.300 0.023 0.000 0.858 104 R HN 0.311 nan 8.270 nan 0.000 0.435 105 L N 0.595 121.791 121.223 -0.045 0.000 1.989 105 L HA -0.222 4.119 4.340 0.001 0.000 0.211 105 L C 2.502 179.363 176.870 -0.016 0.000 1.071 105 L CA 0.915 55.672 54.840 -0.139 0.000 0.749 105 L CB -0.568 41.249 42.059 -0.404 0.000 0.890 105 L HN 0.177 nan 8.230 nan 0.000 0.431 106 L N 0.513 121.762 121.223 0.044 0.000 2.042 106 L HA -0.131 4.209 4.340 0.001 0.000 0.210 106 L C 2.358 179.298 176.870 0.117 0.000 1.076 106 L CA 2.231 57.138 54.840 0.113 0.000 0.749 106 L CB -1.250 40.916 42.059 0.179 0.000 0.893 106 L HN 0.180 nan 8.230 nan 0.000 0.432 107 G N -0.816 108.087 108.800 0.172 0.000 2.440 107 G HA2 -0.332 3.629 3.960 0.001 0.000 0.218 107 G HA3 -0.332 3.629 3.960 0.001 0.000 0.218 107 G C 1.460 176.404 174.900 0.073 0.000 1.154 107 G CA 0.916 46.110 45.100 0.156 0.000 0.767 107 G HN 0.471 nan 8.290 nan 0.000 0.552 108 N N 0.183 118.932 118.700 0.081 0.000 2.270 108 N HA -0.060 4.681 4.740 0.001 0.000 0.181 108 N C 2.336 177.889 175.510 0.071 0.000 1.016 108 N CA 0.835 53.935 53.050 0.084 0.000 0.870 108 N CB -0.363 38.180 38.487 0.093 0.000 0.979 108 N HN 0.194 nan 8.380 nan 0.000 0.431 109 V N 1.424 121.384 119.914 0.077 0.000 2.343 109 V HA -0.179 3.942 4.120 0.001 0.000 0.247 109 V C 2.342 178.423 176.094 -0.022 0.000 1.051 109 V CA 1.028 63.363 62.300 0.058 0.000 1.036 109 V CB -0.531 31.347 31.823 0.092 0.000 0.654 109 V HN 0.210 nan 8.190 nan 0.000 0.451 110 L N 0.062 121.244 121.223 -0.068 0.000 2.046 110 L HA -0.110 4.231 4.340 0.001 0.000 0.208 110 L C 2.354 179.135 176.870 -0.148 0.000 1.077 110 L CA 1.845 56.586 54.840 -0.164 0.000 0.747 110 L CB -0.596 41.255 42.059 -0.347 0.000 0.896 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.079 118.795 119.914 -0.067 0.000 2.332 111 V HA -0.288 3.833 4.120 0.001 0.000 0.248 111 V C 2.548 178.574 176.094 -0.112 0.000 1.055 111 V CA 1.691 63.972 62.300 -0.031 0.000 1.038 111 V CB -0.509 31.399 31.823 0.141 0.000 0.651 111 V HN 0.366 nan 8.190 nan 0.000 0.450 112 V N -0.281 119.605 119.914 -0.046 0.000 2.343 112 V HA -0.222 3.899 4.120 0.001 0.000 0.247 112 V C 2.396 178.424 176.094 -0.111 0.000 1.051 112 V CA 1.931 64.201 62.300 -0.049 0.000 1.036 112 V CB -0.359 31.460 31.823 -0.006 0.000 0.654 112 V HN 0.427 nan 8.190 nan 0.000 0.451 113 V N -0.324 119.521 119.914 -0.114 0.000 2.343 113 V HA -0.248 3.873 4.120 0.001 0.000 0.247 113 V C 2.279 178.293 176.094 -0.133 0.000 1.051 113 V CA 1.865 64.114 62.300 -0.086 0.000 1.036 113 V CB -0.550 31.220 31.823 -0.088 0.000 0.654 113 V HN 0.440 nan 8.190 nan 0.000 0.451 114 L N 0.079 121.115 121.223 -0.311 0.000 2.046 114 L HA -0.145 4.196 4.340 0.001 0.000 0.208 114 L C 2.770 179.286 176.870 -0.590 0.000 1.077 114 L CA 1.483 56.066 54.840 -0.429 0.000 0.747 114 L CB -0.818 40.806 42.059 -0.726 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N 0.001 122.356 122.820 -0.775 0.000 1.908 115 A HA -0.262 4.059 4.320 0.001 0.000 0.218 115 A C 2.445 179.939 177.584 -0.149 0.000 1.181 115 A CA 1.838 53.629 52.037 -0.411 0.000 0.627 115 A CB -0.580 18.358 19.000 -0.103 0.000 0.818 115 A HN 0.320 nan 8.150 nan 0.000 0.445 116 R N -1.527 118.881 120.500 -0.152 0.000 2.075 116 R HA -0.135 4.206 4.340 0.001 0.000 0.232 116 R C 2.154 178.303 176.300 -0.252 0.000 1.126 116 R CA 1.514 57.518 56.100 -0.160 0.000 0.963 116 R CB -0.366 29.838 30.300 -0.160 0.000 0.858 116 R HN 0.729 nan 8.270 nan 0.000 0.435 117 H N -1.465 117.396 119.070 -0.348 0.000 2.395 117 H HA -0.085 4.472 4.556 0.001 0.000 0.299 117 H C 1.371 176.300 175.328 -0.665 0.000 1.070 117 H CA 1.479 57.189 56.048 -0.564 0.000 1.356 117 H CB 0.121 29.397 29.762 -0.810 0.000 1.401 117 H HN 0.231 nan 8.280 nan 0.000 0.524 118 F N 0.009 119.932 119.950 -0.044 0.000 2.749 118 F HA 0.177 4.705 4.527 0.002 0.000 0.300 118 F C 1.965 177.784 175.800 0.032 0.000 1.103 118 F CA 0.281 58.279 58.000 -0.003 0.000 1.342 118 F CB 0.318 39.328 39.000 0.017 0.000 1.098 118 F HN 0.196 nan 8.300 nan 0.000 0.586 119 G N 1.437 110.308 108.800 0.118 0.000 2.672 119 G HA2 -0.434 3.526 3.960 0.001 0.000 0.324 119 G HA3 -0.434 3.526 3.960 0.001 0.000 0.324 119 G C 1.268 176.269 174.900 0.167 0.000 1.286 119 G CA 0.855 46.017 45.100 0.103 0.000 1.004 119 G HN 0.328 nan 8.290 nan 0.000 0.548 120 K N 0.772 121.243 120.400 0.119 0.000 2.362 120 K HA -0.018 4.303 4.320 0.001 0.000 0.200 120 K C 1.865 178.537 176.600 0.121 0.000 1.046 120 K CA 1.074 57.425 56.287 0.106 0.000 0.952 120 K CB -0.113 32.427 32.500 0.067 0.000 0.753 120 K HN 0.421 nan 8.250 nan 0.000 0.466 121 D N 0.234 120.730 120.400 0.159 0.000 2.264 121 D HA -0.118 4.523 4.640 0.001 0.000 0.208 121 D C 0.158 176.564 176.300 0.176 0.000 0.966 121 D CA 0.690 54.779 54.000 0.149 0.000 0.864 121 D CB -0.007 40.896 40.800 0.171 0.000 0.933 121 D HN 0.050 nan 8.370 nan 0.000 0.499 122 F N 2.679 122.673 119.950 0.074 0.000 2.626 122 F HA 0.082 4.610 4.527 0.001 0.000 0.353 122 F C 0.808 176.635 175.800 0.046 0.000 1.230 122 F CA -0.658 57.373 58.000 0.051 0.000 1.298 122 F CB -0.568 38.482 39.000 0.083 0.000 1.670 122 F HN -0.281 nan 8.300 nan 0.000 0.633 123 T N 1.600 116.088 114.554 -0.109 0.000 2.802 123 T HA 0.156 4.506 4.350 0.001 0.000 0.305 123 T C -1.486 173.106 174.700 -0.179 0.000 1.053 123 T CA -1.347 60.698 62.100 -0.092 0.000 1.058 123 T CB 0.967 69.796 68.868 -0.066 0.000 0.988 123 T HN 0.180 nan 8.240 nan 0.000 0.539 124 P HA -0.104 nan 4.420 nan 0.000 0.216 124 P C 1.273 178.505 177.300 -0.112 0.000 1.150 124 P CA 1.153 64.201 63.100 -0.086 0.000 0.843 124 P CB 0.042 31.720 31.700 -0.037 0.000 0.787 125 E N -1.035 119.105 120.200 -0.100 0.000 2.047 125 E HA -0.132 4.219 4.350 0.001 0.000 0.191 125 E C 1.840 178.370 176.600 -0.117 0.000 0.987 125 E CA 0.720 57.069 56.400 -0.085 0.000 0.799 125 E CB -1.187 28.477 29.700 -0.060 0.000 0.752 125 E HN 0.096 nan 8.360 nan 0.000 0.449 126 L N 0.968 122.084 121.223 -0.178 0.000 2.056 126 L HA -0.178 4.163 4.340 0.001 0.000 0.207 126 L C 2.297 179.000 176.870 -0.278 0.000 1.078 126 L CA 1.856 56.580 54.840 -0.193 0.000 0.749 126 L CB -0.568 41.357 42.059 -0.223 0.000 0.901 126 L HN 0.151 nan 8.230 nan 0.000 0.433 127 Q N -0.870 118.586 119.800 -0.573 0.000 2.096 127 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 127 Q C 2.129 178.097 176.000 -0.053 0.000 0.982 127 Q CA 1.931 57.481 55.803 -0.422 0.000 0.850 127 Q CB -0.205 28.339 28.738 -0.324 0.000 0.901 127 Q HN 0.635 nan 8.270 nan 0.000 0.422 128 A N -0.061 122.719 122.820 -0.066 0.000 1.940 128 A HA -0.186 4.135 4.320 0.001 0.000 0.219 128 A C 2.231 179.810 177.584 -0.008 0.000 1.176 128 A CA 1.835 53.861 52.037 -0.018 0.000 0.631 128 A CB -0.619 18.363 19.000 -0.030 0.000 0.814 128 A HN 0.443 nan 8.150 nan 0.000 0.446 129 S N -1.514 114.168 115.700 -0.031 0.000 2.368 129 S HA -0.141 4.329 4.470 0.001 0.000 0.225 129 S C 1.802 176.348 174.600 -0.089 0.000 1.030 129 S CA 1.447 59.604 58.200 -0.071 0.000 0.999 129 S CB -0.559 62.575 63.200 -0.111 0.000 0.844 129 S HN 0.655 nan 8.310 nan 0.000 0.459 130 Y N 2.169 122.476 120.300 0.011 0.000 2.293 130 Y HA -0.078 4.472 4.550 0.001 0.000 0.291 130 Y C 2.741 178.689 175.900 0.079 0.000 1.137 130 Y CA 0.931 59.080 58.100 0.082 0.000 1.202 130 Y CB -0.193 38.395 38.460 0.212 0.000 0.990 130 Y HN 0.186 nan 8.280 nan 0.000 0.537 131 Q N 0.493 120.400 119.800 0.178 0.000 2.084 131 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 131 Q C 2.035 178.077 176.000 0.069 0.000 0.978 131 Q CA 1.380 57.258 55.803 0.124 0.000 0.844 131 Q CB -0.312 28.479 28.738 0.089 0.000 0.898 131 Q HN 0.501 nan 8.270 nan 0.000 0.426 132 K N 0.006 120.422 120.400 0.026 0.000 2.009 132 K HA -0.118 4.203 4.320 0.001 0.000 0.210 132 K C 2.233 178.826 176.600 -0.012 0.000 1.049 132 K CA 1.499 57.783 56.287 -0.005 0.000 0.929 132 K CB -0.235 32.245 32.500 -0.033 0.000 0.714 132 K HN -0.010 nan 8.250 nan 0.000 0.440 133 V N 1.024 120.915 119.914 -0.038 0.000 2.287 133 V HA -0.230 3.890 4.120 0.001 0.000 0.248 133 V C 2.282 178.405 176.094 0.049 0.000 1.053 133 V CA 1.557 63.833 62.300 -0.041 0.000 1.027 133 V CB -0.342 31.396 31.823 -0.141 0.000 0.646 133 V HN 0.123 nan 8.190 nan 0.000 0.447 134 V N 0.052 120.042 119.914 0.127 0.000 2.407 134 V HA -0.252 3.868 4.120 0.001 0.000 0.248 134 V C 2.655 178.807 176.094 0.097 0.000 1.055 134 V CA 1.998 64.413 62.300 0.192 0.000 1.049 134 V CB -0.872 31.072 31.823 0.201 0.000 0.662 134 V HN 0.571 nan 8.190 nan 0.000 0.455 135 A N 0.134 122.990 122.820 0.060 0.000 1.902 135 A HA -0.072 4.248 4.320 0.001 0.000 0.217 135 A C 2.402 179.982 177.584 -0.006 0.000 1.181 135 A CA 1.862 53.917 52.037 0.031 0.000 0.623 135 A CB -1.156 17.861 19.000 0.028 0.000 0.818 135 A HN 0.525 nan 8.150 nan 0.000 0.443 136 G N -0.413 108.375 108.800 -0.020 0.000 2.433 136 G HA2 -0.141 3.820 3.960 0.001 0.000 0.216 136 G HA3 -0.141 3.820 3.960 0.001 0.000 0.216 136 G C 1.534 176.361 174.900 -0.121 0.000 1.186 136 G CA 1.317 46.389 45.100 -0.047 0.000 0.779 136 G HN 0.310 nan 8.290 nan 0.000 0.543 137 V N 1.676 121.480 119.914 -0.184 0.000 2.287 137 V HA -0.162 3.958 4.120 0.001 0.000 0.248 137 V C 3.364 179.158 176.094 -0.499 0.000 1.053 137 V CA 2.152 64.165 62.300 -0.479 0.000 1.027 137 V CB -0.991 30.499 31.823 -0.555 0.000 0.646 137 V HN 0.489 nan 8.190 nan 0.000 0.447 138 A N 0.512 123.186 122.820 -0.244 0.000 1.908 138 A HA -0.244 4.077 4.320 0.001 0.000 0.218 138 A C 2.035 179.564 177.584 -0.093 0.000 1.181 138 A CA 2.118 54.070 52.037 -0.143 0.000 0.627 138 A CB -0.692 18.329 19.000 0.036 0.000 0.818 138 A HN 0.619 nan 8.150 nan 0.000 0.445 139 N N 0.446 119.117 118.700 -0.049 0.000 2.244 139 N HA -0.072 4.669 4.740 0.001 0.000 0.183 139 N C 1.790 177.318 175.510 0.029 0.000 1.016 139 N CA 1.465 54.535 53.050 0.034 0.000 0.866 139 N CB -0.550 37.965 38.487 0.046 0.000 0.980 139 N HN 0.494 nan 8.380 nan 0.000 0.430 140 A N 0.937 123.703 122.820 -0.090 0.000 1.929 140 A HA 0.039 4.360 4.320 0.001 0.000 0.216 140 A C 2.296 179.839 177.584 -0.069 0.000 1.176 140 A CA 0.669 52.664 52.037 -0.071 0.000 0.628 140 A CB -0.538 18.400 19.000 -0.103 0.000 0.816 140 A HN 0.185 nan 8.150 nan 0.000 0.444 141 L N -1.009 120.036 121.223 -0.296 0.000 2.217 141 L HA -0.076 4.265 4.340 0.001 0.000 0.211 141 L C 2.769 179.591 176.870 -0.080 0.000 1.107 141 L CA 0.778 55.397 54.840 -0.369 0.000 0.783 141 L CB -0.253 41.157 42.059 -1.082 0.000 0.919 141 L HN 0.431 nan 8.230 nan 0.000 0.442 142 A N -1.299 121.527 122.820 0.010 0.000 2.169 142 A HA -0.178 4.143 4.320 0.001 0.000 0.212 142 A C 1.879 179.442 177.584 -0.035 0.000 1.153 142 A CA 0.690 52.725 52.037 -0.004 0.000 0.756 142 A CB -0.603 18.366 19.000 -0.052 0.000 0.813 142 A HN 0.480 nan 8.150 nan 0.000 0.471 143 H N 0.896 119.996 119.070 0.051 0.000 2.272 143 H HA -0.193 4.364 4.556 0.002 0.000 0.289 143 H C 1.308 176.701 175.328 0.109 0.000 1.100 143 H CA 2.377 58.498 56.048 0.122 0.000 1.209 143 H CB -0.085 29.735 29.762 0.096 0.000 1.348 143 H HN 0.383 nan 8.280 nan 0.000 0.481 144 K N -0.800 119.568 120.400 -0.053 0.000 2.997 144 K HA 0.072 4.393 4.320 0.001 0.000 0.249 144 K C -0.424 176.115 176.600 -0.101 0.000 1.284 144 K CA -0.156 56.046 56.287 -0.141 0.000 1.245 144 K CB -0.184 32.255 32.500 -0.103 0.000 1.670 144 K HN 0.415 nan 8.250 nan 0.000 0.385 145 Y N -1.416 118.740 120.300 -0.239 0.000 2.736 145 Y HA 0.103 4.653 4.550 0.001 0.000 0.272 145 Y C 0.684 176.561 175.900 -0.039 0.000 1.118 145 Y CA -0.477 57.518 58.100 -0.175 0.000 1.248 145 Y CB 0.429 38.734 38.460 -0.257 0.000 1.437 145 Y HN 0.359 nan 8.280 nan 0.000 0.481 146 H N 0.000 119.165 119.070 0.159 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.109 56.048 0.101 0.000 1.023 146 H CB 0.000 29.814 29.762 0.087 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496