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 1uiw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY 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 0.000 176.141 176.094 0.078 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 H N 2.087 121.135 119.070 -0.036 0.000 2.840 2 H HA 0.690 5.248 4.556 0.002 0.000 0.340 2 H C -1.936 173.365 175.328 -0.044 0.000 1.004 2 H CA -0.508 55.516 56.048 -0.040 0.000 1.288 2 H CB 1.915 31.657 29.762 -0.033 0.000 1.607 2 H HN 0.702 nan 8.280 nan 0.000 0.522 3 L N 3.625 124.573 121.223 -0.459 0.000 2.375 3 L HA 0.170 4.511 4.340 0.002 0.000 0.271 3 L C 1.269 177.903 176.870 -0.393 0.000 1.107 3 L CA -0.152 54.487 54.840 -0.335 0.000 0.806 3 L CB 1.423 43.321 42.059 -0.269 0.000 1.146 3 L HN 0.708 nan 8.230 nan 0.000 0.447 4 T N -0.408 114.035 114.554 -0.186 0.000 2.813 4 T HA 0.242 4.593 4.350 0.002 0.000 0.297 4 T C -1.881 172.749 174.700 -0.117 0.000 1.036 4 T CA -1.365 60.667 62.100 -0.112 0.000 1.044 4 T CB 0.685 69.524 68.868 -0.050 0.000 0.993 4 T HN 0.427 nan 8.240 nan 0.000 0.535 5 P HA -0.059 nan 4.420 nan 0.000 0.216 5 P C 1.249 178.513 177.300 -0.060 0.000 1.150 5 P CA 1.084 64.146 63.100 -0.063 0.000 0.837 5 P CB 0.027 31.706 31.700 -0.035 0.000 0.786 6 E N -0.241 119.929 120.200 -0.050 0.000 2.072 6 E HA -0.178 4.173 4.350 0.002 0.000 0.191 6 E C 1.963 178.528 176.600 -0.059 0.000 0.985 6 E CA 1.108 57.480 56.400 -0.045 0.000 0.801 6 E CB -0.573 29.106 29.700 -0.035 0.000 0.750 6 E HN 0.401 nan 8.360 nan 0.000 0.452 7 E N 0.779 120.932 120.200 -0.078 0.000 2.077 7 E HA -0.173 4.178 4.350 0.002 0.000 0.193 7 E C 1.900 178.426 176.600 -0.124 0.000 0.989 7 E CA 0.998 57.338 56.400 -0.100 0.000 0.800 7 E CB -0.011 29.621 29.700 -0.113 0.000 0.746 7 E HN 0.153 nan 8.360 nan 0.000 0.452 8 K N 0.419 120.742 120.400 -0.129 0.000 2.026 8 K HA -0.094 4.227 4.320 0.002 0.000 0.208 8 K C 2.408 178.953 176.600 -0.092 0.000 1.048 8 K CA 1.348 57.555 56.287 -0.133 0.000 0.929 8 K CB -0.103 32.318 32.500 -0.131 0.000 0.713 8 K HN -0.061 nan 8.250 nan 0.000 0.439 9 S N 0.937 116.599 115.700 -0.063 0.000 2.368 9 S HA -0.171 4.300 4.470 0.002 0.000 0.225 9 S C 2.143 176.735 174.600 -0.015 0.000 1.030 9 S CA 1.294 59.474 58.200 -0.033 0.000 0.999 9 S CB -0.267 62.917 63.200 -0.026 0.000 0.844 9 S HN 0.448 nan 8.310 nan 0.000 0.459 10 A N 1.076 123.881 122.820 -0.024 0.000 1.902 10 A HA -0.053 4.268 4.320 0.002 0.000 0.217 10 A C 2.346 179.966 177.584 0.060 0.000 1.181 10 A CA 1.532 53.574 52.037 0.008 0.000 0.623 10 A CB -0.893 18.101 19.000 -0.010 0.000 0.818 10 A HN 0.343 nan 8.150 nan 0.000 0.443 11 V N 0.553 120.443 119.914 -0.040 0.000 2.261 11 V HA -0.251 3.870 4.120 0.002 0.000 0.246 11 V C 3.068 179.232 176.094 0.116 0.000 1.047 11 V CA 2.561 64.795 62.300 -0.109 0.000 1.015 11 V CB -1.431 30.153 31.823 -0.398 0.000 0.642 11 V HN 0.847 nan 8.190 nan 0.000 0.446 12 T N -1.069 113.516 114.554 0.052 0.000 2.821 12 T HA -0.108 4.243 4.350 0.002 0.000 0.267 12 T C 1.915 176.712 174.700 0.160 0.000 1.046 12 T CA 1.462 63.629 62.100 0.112 0.000 1.139 12 T CB -0.459 68.431 68.868 0.036 0.000 0.871 12 T HN 0.450 nan 8.240 nan 0.000 0.454 13 A N 1.431 124.318 122.820 0.112 0.000 1.877 13 A HA 0.135 4.456 4.320 0.002 0.000 0.216 13 A C 2.338 179.984 177.584 0.104 0.000 1.186 13 A CA 1.560 53.650 52.037 0.089 0.000 0.620 13 A CB -0.975 18.054 19.000 0.048 0.000 0.822 13 A HN 0.471 nan 8.150 nan 0.000 0.443 14 L N -1.521 119.784 121.223 0.137 0.000 2.056 14 L HA -0.089 4.252 4.340 0.002 0.000 0.207 14 L C 2.305 179.292 176.870 0.195 0.000 1.078 14 L CA 1.519 56.391 54.840 0.053 0.000 0.749 14 L CB -0.391 41.693 42.059 0.042 0.000 0.901 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.127 121.533 121.300 0.178 0.000 2.425 15 W HA -0.100 4.561 4.660 0.002 0.000 0.277 15 W C 1.881 178.491 176.519 0.152 0.000 1.231 15 W CA 1.126 58.596 57.345 0.209 0.000 1.248 15 W CB -0.239 29.362 29.460 0.235 0.000 1.117 15 W HN 0.374 nan 8.180 nan 0.000 0.568 16 G N 0.538 109.468 108.800 0.216 0.000 2.535 16 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 16 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 16 G C 1.385 176.317 174.900 0.053 0.000 1.122 16 G CA 0.532 45.701 45.100 0.116 0.000 0.769 16 G HN 0.257 nan 8.290 nan 0.000 0.549 17 K N -0.316 120.127 120.400 0.072 0.000 2.358 17 K HA 0.257 4.578 4.320 0.002 0.000 0.200 17 K C -0.083 176.576 176.600 0.099 0.000 1.030 17 K CA -0.290 56.074 56.287 0.127 0.000 1.097 17 K CB 1.419 34.077 32.500 0.263 0.000 0.862 17 K HN 0.089 nan 8.250 nan 0.000 0.534 18 V N 2.854 122.699 119.914 -0.114 0.000 2.530 18 V HA 0.029 4.150 4.120 0.002 0.000 0.282 18 V C 0.176 176.052 176.094 -0.365 0.000 1.048 18 V CA -0.790 61.307 62.300 -0.339 0.000 0.997 18 V CB 0.974 32.287 31.823 -0.851 0.000 0.987 18 V HN 0.258 nan 8.190 nan 0.000 0.477 19 N N 4.680 123.174 118.700 -0.342 0.000 2.439 19 N HA 0.095 4.836 4.740 0.002 0.000 0.243 19 N C 0.765 176.113 175.510 -0.270 0.000 1.088 19 N CA 0.035 52.925 53.050 -0.266 0.000 0.940 19 N CB 1.589 39.930 38.487 -0.243 0.000 1.180 19 N HN 0.415 nan 8.380 nan 0.000 0.505 20 V N 3.176 122.964 119.914 -0.211 0.000 2.407 20 V HA -0.210 3.911 4.120 0.002 0.000 0.248 20 V C 1.367 177.415 176.094 -0.077 0.000 1.055 20 V CA 1.506 63.729 62.300 -0.129 0.000 1.049 20 V CB -0.342 31.486 31.823 0.008 0.000 0.662 20 V HN 0.547 nan 8.190 nan 0.000 0.455 21 D N 0.190 120.545 120.400 -0.075 0.000 2.087 21 D HA -0.173 4.468 4.640 0.002 0.000 0.192 21 D C 2.223 178.474 176.300 -0.083 0.000 0.993 21 D CA 1.570 55.535 54.000 -0.059 0.000 0.828 21 D CB -0.247 40.521 40.800 -0.053 0.000 0.968 21 D HN 0.522 nan 8.370 nan 0.000 0.448 22 E N 0.087 120.213 120.200 -0.123 0.000 2.031 22 E HA -0.113 4.239 4.350 0.002 0.000 0.193 22 E C 2.298 178.806 176.600 -0.153 0.000 0.994 22 E CA 0.768 57.082 56.400 -0.142 0.000 0.800 22 E CB -0.016 29.570 29.700 -0.191 0.000 0.752 22 E HN 0.057 nan 8.360 nan 0.000 0.447 23 V N 0.863 120.658 119.914 -0.198 0.000 2.407 23 V HA -0.187 3.934 4.120 0.002 0.000 0.248 23 V C 2.301 178.330 176.094 -0.109 0.000 1.055 23 V CA 1.911 64.100 62.300 -0.185 0.000 1.049 23 V CB -0.903 30.774 31.823 -0.244 0.000 0.662 23 V HN 0.407 nan 8.190 nan 0.000 0.455 24 G N 0.158 108.911 108.800 -0.077 0.000 2.421 24 G HA2 -0.139 3.822 3.960 0.002 0.000 0.216 24 G HA3 -0.139 3.822 3.960 0.002 0.000 0.216 24 G C 1.641 176.514 174.900 -0.046 0.000 1.171 24 G CA 0.895 45.968 45.100 -0.045 0.000 0.775 24 G HN 0.568 nan 8.290 nan 0.000 0.543 25 G N 0.523 109.294 108.800 -0.049 0.000 2.418 25 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 25 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 25 G C 1.621 176.494 174.900 -0.045 0.000 1.158 25 G CA 1.346 46.422 45.100 -0.041 0.000 0.771 25 G HN 0.506 nan 8.290 nan 0.000 0.545 26 E N 0.714 120.880 120.200 -0.058 0.000 2.072 26 E HA 0.091 4.442 4.350 0.002 0.000 0.191 26 E C 2.680 179.252 176.600 -0.047 0.000 0.985 26 E CA 1.354 57.722 56.400 -0.052 0.000 0.801 26 E CB -0.431 29.231 29.700 -0.062 0.000 0.750 26 E HN 0.283 nan 8.360 nan 0.000 0.452 27 A N 0.410 123.199 122.820 -0.053 0.000 1.873 27 A HA -0.114 4.207 4.320 0.002 0.000 0.215 27 A C 2.181 179.747 177.584 -0.030 0.000 1.186 27 A CA 1.444 53.455 52.037 -0.044 0.000 0.616 27 A CB -0.809 18.155 19.000 -0.061 0.000 0.823 27 A HN 0.381 nan 8.150 nan 0.000 0.442 28 L N 0.093 121.297 121.223 -0.033 0.000 2.056 28 L HA 0.009 4.350 4.340 0.002 0.000 0.207 28 L C 2.404 179.246 176.870 -0.048 0.000 1.078 28 L CA 2.201 57.022 54.840 -0.032 0.000 0.749 28 L CB -0.994 41.045 42.059 -0.033 0.000 0.901 28 L HN 0.313 nan 8.230 nan 0.000 0.433 29 G N -0.832 107.941 108.800 -0.045 0.000 2.421 29 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 29 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 29 G C 1.762 176.632 174.900 -0.050 0.000 1.171 29 G CA 0.774 45.846 45.100 -0.047 0.000 0.775 29 G HN 0.376 nan 8.290 nan 0.000 0.543 30 R N -0.585 119.886 120.500 -0.047 0.000 2.120 30 R HA 0.034 4.375 4.340 0.002 0.000 0.234 30 R C 2.476 178.744 176.300 -0.054 0.000 1.123 30 R CA 0.855 56.919 56.100 -0.060 0.000 0.975 30 R CB -0.445 29.822 30.300 -0.056 0.000 0.866 30 R HN 0.367 nan 8.270 nan 0.000 0.446 31 L N 1.082 122.302 121.223 -0.004 0.000 2.012 31 L HA -0.186 4.155 4.340 0.002 0.000 0.210 31 L C 1.870 178.731 176.870 -0.016 0.000 1.073 31 L CA 1.760 56.632 54.840 0.054 0.000 0.748 31 L CB -0.245 41.851 42.059 0.060 0.000 0.891 31 L HN 0.143 nan 8.230 nan 0.000 0.431 32 L N -2.004 119.193 121.223 -0.044 0.000 2.217 32 L HA -0.124 4.217 4.340 0.002 0.000 0.211 32 L C 2.247 179.062 176.870 -0.092 0.000 1.107 32 L CA 0.421 55.228 54.840 -0.056 0.000 0.783 32 L CB -0.426 41.607 42.059 -0.043 0.000 0.919 32 L HN 0.132 nan 8.230 nan 0.000 0.442 33 V N -1.119 118.731 119.914 -0.107 0.000 2.379 33 V HA -0.142 3.979 4.120 0.002 0.000 0.243 33 V C 2.238 178.209 176.094 -0.206 0.000 1.035 33 V CA 1.111 63.337 62.300 -0.123 0.000 1.035 33 V CB 0.244 32.007 31.823 -0.100 0.000 0.673 33 V HN 0.154 nan 8.190 nan 0.000 0.457 34 V N -1.533 118.192 119.914 -0.314 0.000 2.591 34 V HA -0.059 4.062 4.120 0.002 0.000 0.249 34 V C 0.724 176.299 176.094 -0.865 0.000 1.053 34 V CA 1.158 63.116 62.300 -0.570 0.000 1.068 34 V CB -0.484 30.919 31.823 -0.699 0.000 0.689 34 V HN 0.604 nan 8.190 nan 0.000 0.462 35 Y N 0.547 120.587 120.300 -0.434 0.000 2.747 35 Y HA 0.387 4.939 4.550 0.002 0.000 0.362 35 Y C -1.720 173.581 175.900 -0.999 0.000 1.026 35 Y CA -2.888 54.573 58.100 -1.065 0.000 1.135 35 Y CB 0.382 38.213 38.460 -1.048 0.000 1.175 35 Y HN 0.156 nan 8.280 nan 0.000 0.643 36 P HA -0.159 nan 4.420 nan 0.000 0.225 36 P C 1.097 178.395 177.300 -0.004 0.000 1.148 36 P CA 1.176 64.196 63.100 -0.133 0.000 0.779 36 P CB -0.069 31.629 31.700 -0.002 0.000 0.780 37 W N 1.223 122.569 121.300 0.077 0.000 2.387 37 W HA -0.126 4.535 4.660 0.002 0.000 0.272 37 W C 1.594 178.136 176.519 0.038 0.000 1.224 37 W CA 1.530 58.898 57.345 0.037 0.000 1.210 37 W CB -2.522 26.954 29.460 0.027 0.000 1.125 37 W HN -0.045 nan 8.180 nan 0.000 0.572 38 T N -1.517 112.972 114.554 -0.109 0.000 3.051 38 T HA -0.161 4.190 4.350 0.002 0.000 0.269 38 T C 1.488 176.327 174.700 0.231 0.000 1.127 38 T CA 1.398 63.560 62.100 0.104 0.000 1.107 38 T CB -0.548 68.361 68.868 0.069 0.000 0.898 38 T HN 0.474 nan 8.240 nan 0.000 0.517 39 Q N 1.088 120.969 119.800 0.135 0.000 2.364 39 Q HA -0.098 4.243 4.340 0.002 0.000 0.209 39 Q C 2.501 178.529 176.000 0.046 0.000 0.977 39 Q CA 1.052 56.961 55.803 0.177 0.000 0.885 39 Q CB -0.348 28.446 28.738 0.093 0.000 0.941 39 Q HN 0.771 nan 8.270 nan 0.000 0.464 40 R N -0.024 120.390 120.500 -0.144 0.000 2.170 40 R HA -0.160 4.181 4.340 0.002 0.000 0.242 40 R C 0.947 176.924 176.300 -0.538 0.000 1.145 40 R CA 1.511 57.387 56.100 -0.372 0.000 0.984 40 R CB -0.416 29.582 30.300 -0.503 0.000 0.869 40 R HN 0.194 nan 8.270 nan 0.000 0.455 41 F N -0.329 119.410 119.950 -0.353 0.000 2.789 41 F HA 0.226 4.753 4.527 0.001 0.000 0.300 41 F C 0.472 175.653 175.800 -1.031 0.000 1.132 41 F CA 0.056 57.613 58.000 -0.738 0.000 1.404 41 F CB 0.291 38.671 39.000 -1.035 0.000 1.114 41 F HN -0.105 nan 8.300 nan 0.000 0.584 42 F N -0.564 119.276 119.950 -0.182 0.000 2.850 42 F HA 0.258 4.786 4.527 0.002 0.000 0.329 42 F C 1.314 176.975 175.800 -0.232 0.000 1.182 42 F CA -0.924 56.785 58.000 -0.484 0.000 1.270 42 F CB -0.710 37.869 39.000 -0.702 0.000 0.979 42 F HN -0.078 nan 8.300 nan 0.000 0.506 43 E N 0.431 120.612 120.200 -0.032 0.000 2.130 43 E HA -0.237 4.114 4.350 0.002 0.000 0.196 43 E C 2.151 178.815 176.600 0.107 0.000 0.998 43 E CA 1.897 58.315 56.400 0.030 0.000 0.806 43 E CB -0.116 29.581 29.700 -0.005 0.000 0.738 43 E HN 0.396 nan 8.360 nan 0.000 0.459 44 S N -0.165 115.628 115.700 0.154 0.000 2.607 44 S HA -0.025 4.446 4.470 0.002 0.000 0.224 44 S C 1.303 176.138 174.600 0.391 0.000 0.969 44 S CA 0.158 58.501 58.200 0.239 0.000 0.927 44 S CB -0.101 63.239 63.200 0.233 0.000 0.772 44 S HN 0.082 nan 8.310 nan 0.000 0.533 45 F N 2.515 122.526 119.950 0.100 0.000 2.789 45 F HA 0.416 4.945 4.527 0.002 0.000 0.300 45 F C 1.922 177.753 175.800 0.052 0.000 1.132 45 F CA -0.410 57.640 58.000 0.084 0.000 1.404 45 F CB -0.470 38.594 39.000 0.107 0.000 1.114 45 F HN 0.494 nan 8.300 nan 0.000 0.584 46 G N 0.014 108.946 108.800 0.220 0.000 2.481 46 G HA2 -0.251 3.710 3.960 0.002 0.000 0.230 46 G HA3 -0.251 3.710 3.960 0.002 0.000 0.230 46 G C -0.719 174.245 174.900 0.107 0.000 1.210 46 G CA -0.334 44.841 45.100 0.124 0.000 0.936 46 G HN 0.134 nan 8.290 nan 0.000 0.583 47 D N 1.328 121.773 120.400 0.074 0.000 2.346 47 D HA 0.424 5.065 4.640 0.002 0.000 0.260 47 D C 1.156 177.493 176.300 0.062 0.000 1.252 47 D CA 0.175 54.209 54.000 0.056 0.000 0.895 47 D CB 0.094 40.916 40.800 0.036 0.000 1.097 47 D HN 0.464 nan 8.370 nan 0.000 0.489 48 L N 2.962 124.221 121.223 0.060 0.000 3.202 48 L HA 0.106 4.447 4.340 0.002 0.000 0.278 48 L C 1.562 178.451 176.870 0.031 0.000 1.268 48 L CA -0.179 54.692 54.840 0.051 0.000 1.034 48 L CB 0.264 42.364 42.059 0.068 0.000 1.407 48 L HN 0.319 nan 8.230 nan 0.000 0.581 49 S N -1.861 113.854 115.700 0.025 0.000 2.524 49 S HA 0.081 4.552 4.470 0.002 0.000 0.216 49 S C 0.864 175.469 174.600 0.009 0.000 0.987 49 S CA 0.339 58.550 58.200 0.018 0.000 0.909 49 S CB -0.083 63.128 63.200 0.019 0.000 0.781 49 S HN 0.428 nan 8.310 nan 0.000 0.521 50 T N -2.802 111.754 114.554 0.005 0.000 2.864 50 T HA 0.595 4.946 4.350 0.002 0.000 0.299 50 T C -2.761 171.933 174.700 -0.010 0.000 1.166 50 T CA -1.631 60.467 62.100 -0.003 0.000 1.007 50 T CB 1.353 70.219 68.868 -0.003 0.000 1.219 50 T HN -0.244 nan 8.240 nan 0.000 0.506 51 P HA -0.038 nan 4.420 nan 0.000 0.215 51 P C 0.854 178.142 177.300 -0.020 0.000 1.153 51 P CA 1.086 64.171 63.100 -0.026 0.000 0.853 51 P CB -0.000 31.680 31.700 -0.033 0.000 0.788 52 D N -1.040 119.351 120.400 -0.015 0.000 2.144 52 D HA -0.074 4.567 4.640 0.002 0.000 0.200 52 D C 2.010 178.305 176.300 -0.008 0.000 0.978 52 D CA 1.333 55.326 54.000 -0.013 0.000 0.833 52 D CB -0.763 40.030 40.800 -0.011 0.000 0.961 52 D HN 0.035 nan 8.370 nan 0.000 0.470 53 A N 0.410 123.228 122.820 -0.003 0.000 1.902 53 A HA -0.144 4.177 4.320 0.002 0.000 0.217 53 A C 2.482 180.071 177.584 0.007 0.000 1.181 53 A CA 1.282 53.321 52.037 0.004 0.000 0.623 53 A CB -0.734 18.273 19.000 0.010 0.000 0.818 53 A HN 0.143 nan 8.150 nan 0.000 0.443 54 V N 0.111 120.027 119.914 0.003 0.000 2.270 54 V HA -0.277 3.844 4.120 0.002 0.000 0.245 54 V C 2.687 178.777 176.094 -0.007 0.000 1.043 54 V CA 2.039 64.341 62.300 0.003 0.000 1.014 54 V CB -0.691 31.125 31.823 -0.011 0.000 0.645 54 V HN 0.510 nan 8.190 nan 0.000 0.447 55 M N 0.588 120.178 119.600 -0.016 0.000 2.213 55 M HA -0.050 4.431 4.480 0.002 0.000 0.263 55 M C 2.093 178.382 176.300 -0.018 0.000 1.062 55 M CA 1.973 57.260 55.300 -0.021 0.000 1.105 55 M CB -1.631 30.954 32.600 -0.024 0.000 1.385 55 M HN 0.455 nan 8.290 nan 0.000 0.417 56 G N 0.024 108.815 108.800 -0.014 0.000 3.042 56 G HA2 -0.072 3.889 3.960 0.002 0.000 0.212 56 G HA3 -0.072 3.889 3.960 0.002 0.000 0.212 56 G C 0.597 175.488 174.900 -0.015 0.000 1.166 56 G CA -0.281 44.809 45.100 -0.016 0.000 0.767 56 G HN 0.394 nan 8.290 nan 0.000 0.546 57 N N 1.325 120.019 118.700 -0.009 0.000 2.452 57 N HA 0.090 4.831 4.740 0.002 0.000 0.266 57 N C -1.451 174.035 175.510 -0.039 0.000 1.209 57 N CA -1.309 51.735 53.050 -0.010 0.000 0.929 57 N CB 1.973 40.474 38.487 0.023 0.000 1.063 57 N HN -0.093 nan 8.380 nan 0.000 0.472 58 P HA -0.098 nan 4.420 nan 0.000 0.216 58 P C 0.775 177.997 177.300 -0.130 0.000 1.150 58 P CA 1.502 64.556 63.100 -0.076 0.000 0.837 58 P CB 0.359 32.017 31.700 -0.071 0.000 0.786 59 K N -0.670 119.591 120.400 -0.232 0.000 2.097 59 K HA -0.045 4.276 4.320 0.002 0.000 0.205 59 K C 1.958 178.352 176.600 -0.343 0.000 1.050 59 K CA 0.988 56.971 56.287 -0.506 0.000 0.938 59 K CB -0.726 31.146 32.500 -1.046 0.000 0.718 59 K HN -0.014 nan 8.250 nan 0.000 0.442 60 V N 1.977 121.846 119.914 -0.074 0.000 2.295 60 V HA -0.276 3.845 4.120 0.002 0.000 0.246 60 V C 2.017 178.132 176.094 0.036 0.000 1.049 60 V CA 1.765 64.112 62.300 0.078 0.000 1.024 60 V CB -0.375 31.478 31.823 0.049 0.000 0.648 60 V HN 0.288 nan 8.190 nan 0.000 0.447 61 K N 0.290 120.684 120.400 -0.010 0.000 2.057 61 K HA -0.110 4.211 4.320 0.002 0.000 0.207 61 K C 2.324 178.925 176.600 0.001 0.000 1.049 61 K CA 1.493 57.772 56.287 -0.013 0.000 0.931 61 K CB -0.453 32.031 32.500 -0.028 0.000 0.714 61 K HN 0.466 nan 8.250 nan 0.000 0.440 62 A N 0.897 123.713 122.820 -0.006 0.000 1.902 62 A HA -0.220 4.101 4.320 0.002 0.000 0.217 62 A C 1.973 179.612 177.584 0.092 0.000 1.181 62 A CA 1.787 53.834 52.037 0.018 0.000 0.623 62 A CB -0.711 18.278 19.000 -0.018 0.000 0.818 62 A HN 0.341 nan 8.150 nan 0.000 0.443 63 H N -0.393 118.699 119.070 0.036 0.000 2.389 63 H HA 0.025 4.582 4.556 0.002 0.000 0.299 63 H C 2.193 177.584 175.328 0.105 0.000 1.081 63 H CA 1.568 57.694 56.048 0.131 0.000 1.345 63 H CB -0.560 29.375 29.762 0.290 0.000 1.393 63 H HN 0.345 nan 8.280 nan 0.000 0.520 64 G N 0.495 109.310 108.800 0.024 0.000 2.440 64 G HA2 -0.329 3.632 3.960 0.002 0.000 0.218 64 G HA3 -0.329 3.632 3.960 0.002 0.000 0.218 64 G C 1.715 176.595 174.900 -0.033 0.000 1.154 64 G CA 0.872 45.950 45.100 -0.038 0.000 0.767 64 G HN 0.456 nan 8.290 nan 0.000 0.552 65 K N 0.647 121.042 120.400 -0.007 0.000 2.057 65 K HA -0.110 4.211 4.320 0.002 0.000 0.207 65 K C 2.399 179.017 176.600 0.029 0.000 1.049 65 K CA 1.605 57.899 56.287 0.012 0.000 0.931 65 K CB -0.243 32.265 32.500 0.012 0.000 0.714 65 K HN 0.302 nan 8.250 nan 0.000 0.440 66 K N 0.463 120.871 120.400 0.015 0.000 2.026 66 K HA -0.119 4.202 4.320 0.002 0.000 0.208 66 K C 1.966 178.578 176.600 0.021 0.000 1.048 66 K CA 1.532 57.837 56.287 0.031 0.000 0.929 66 K CB -0.021 32.516 32.500 0.062 0.000 0.713 66 K HN 0.028 nan 8.250 nan 0.000 0.439 67 V N 1.840 121.706 119.914 -0.081 0.000 2.295 67 V HA -0.257 3.864 4.120 0.002 0.000 0.246 67 V C 2.365 178.518 176.094 0.098 0.000 1.049 67 V CA 1.509 63.795 62.300 -0.022 0.000 1.024 67 V CB -0.332 31.422 31.823 -0.115 0.000 0.648 67 V HN 0.420 nan 8.190 nan 0.000 0.447 68 L N 0.183 121.460 121.223 0.090 0.000 2.201 68 L HA -0.059 4.282 4.340 0.002 0.000 0.212 68 L C 2.444 179.502 176.870 0.312 0.000 1.105 68 L CA 1.646 56.602 54.840 0.192 0.000 0.775 68 L CB -1.032 41.105 42.059 0.131 0.000 0.913 68 L HN 0.497 nan 8.230 nan 0.000 0.440 69 G N -0.570 108.360 108.800 0.217 0.000 2.418 69 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 69 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 69 G C 1.700 176.735 174.900 0.226 0.000 1.158 69 G CA 0.781 46.011 45.100 0.216 0.000 0.771 69 G HN 0.499 nan 8.290 nan 0.000 0.545 70 A N 0.302 123.253 122.820 0.219 0.000 1.930 70 A HA 0.095 4.416 4.320 0.002 0.000 0.217 70 A C 2.156 179.942 177.584 0.336 0.000 1.175 70 A CA 1.490 53.668 52.037 0.235 0.000 0.627 70 A CB -0.544 18.605 19.000 0.247 0.000 0.815 70 A HN 0.400 nan 8.150 nan 0.000 0.443 71 F N 0.830 120.899 119.950 0.197 0.000 2.095 71 F HA -0.192 4.336 4.527 0.001 0.000 0.298 71 F C 2.716 178.553 175.800 0.062 0.000 1.104 71 F CA 1.933 60.023 58.000 0.151 0.000 1.232 71 F CB -0.430 38.609 39.000 0.065 0.000 0.987 71 F HN 0.237 nan 8.300 nan 0.000 0.475 72 S N 0.071 115.959 115.700 0.312 0.000 2.365 72 S HA -0.242 4.229 4.470 0.002 0.000 0.225 72 S C 1.812 176.422 174.600 0.016 0.000 1.039 72 S CA 1.951 60.259 58.200 0.179 0.000 1.033 72 S CB -0.658 62.862 63.200 0.534 0.000 0.887 72 S HN 0.510 nan 8.310 nan 0.000 0.447 73 D N 0.573 121.016 120.400 0.072 0.000 2.144 73 D HA -0.034 4.607 4.640 0.002 0.000 0.199 73 D C 2.046 178.331 176.300 -0.026 0.000 0.984 73 D CA 1.230 55.245 54.000 0.026 0.000 0.834 73 D CB -1.015 39.802 40.800 0.028 0.000 0.955 73 D HN 0.552 nan 8.370 nan 0.000 0.465 74 G N 0.624 109.378 108.800 -0.077 0.000 2.448 74 G HA2 -0.168 3.793 3.960 0.002 0.000 0.219 74 G HA3 -0.168 3.793 3.960 0.002 0.000 0.219 74 G C 1.639 176.454 174.900 -0.143 0.000 1.127 74 G CA 0.076 45.112 45.100 -0.106 0.000 0.766 74 G HN 0.281 nan 8.290 nan 0.000 0.552 75 L N 0.499 121.548 121.223 -0.291 0.000 2.456 75 L HA 0.036 4.377 4.340 0.002 0.000 0.224 75 L C 2.938 179.653 176.870 -0.258 0.000 1.148 75 L CA 0.565 55.193 54.840 -0.353 0.000 0.825 75 L CB -0.160 41.589 42.059 -0.516 0.000 0.937 75 L HN 0.297 nan 8.230 nan 0.000 0.450 76 A N -1.378 121.292 122.820 -0.251 0.000 2.251 76 A HA -0.028 4.293 4.320 0.002 0.000 0.209 76 A C 0.587 177.798 177.584 -0.622 0.000 1.187 76 A CA 0.392 52.190 52.037 -0.398 0.000 0.823 76 A CB -0.541 18.198 19.000 -0.436 0.000 0.846 76 A HN 0.505 nan 8.150 nan 0.000 0.486 77 H N -1.178 117.805 119.070 -0.145 0.000 2.676 77 H HA 0.277 4.834 4.556 0.002 0.000 0.238 77 H C 0.662 175.921 175.328 -0.115 0.000 1.276 77 H CA -0.584 55.388 56.048 -0.127 0.000 0.983 77 H CB 0.501 30.172 29.762 -0.151 0.000 2.000 77 H HN 0.143 nan 8.280 nan 0.000 0.584 78 L N 0.534 121.714 121.223 -0.070 0.000 2.191 78 L HA -0.121 4.220 4.340 0.002 0.000 0.212 78 L C 1.110 177.952 176.870 -0.046 0.000 1.103 78 L CA 1.569 56.356 54.840 -0.088 0.000 0.769 78 L CB -0.272 41.697 42.059 -0.150 0.000 0.908 78 L HN 0.466 nan 8.230 nan 0.000 0.438 79 D N -1.396 118.993 120.400 -0.018 0.000 2.340 79 D HA -0.021 4.620 4.640 0.002 0.000 0.220 79 D C 0.711 177.024 176.300 0.022 0.000 1.039 79 D CA 0.365 54.380 54.000 0.024 0.000 0.866 79 D CB 0.063 40.888 40.800 0.041 0.000 0.913 79 D HN 0.197 nan 8.370 nan 0.000 0.523 80 N N 0.138 118.848 118.700 0.017 0.000 2.628 80 N HA 0.118 4.859 4.740 0.002 0.000 0.299 80 N C 0.879 176.383 175.510 -0.010 0.000 1.834 80 N CA -0.032 53.018 53.050 -0.001 0.000 0.871 80 N CB 0.025 38.510 38.487 -0.004 0.000 1.377 80 N HN -0.081 nan 8.380 nan 0.000 0.493 81 L N 0.018 121.250 121.223 0.016 0.000 2.083 81 L HA -0.076 4.265 4.340 0.002 0.000 0.209 81 L C 1.983 178.919 176.870 0.110 0.000 1.083 81 L CA 1.123 56.017 54.840 0.090 0.000 0.752 81 L CB -0.078 42.035 42.059 0.090 0.000 0.899 81 L HN 0.234 nan 8.230 nan 0.000 0.433 82 K N -0.038 120.370 120.400 0.012 0.000 2.057 82 K HA -0.103 4.218 4.320 0.002 0.000 0.207 82 K C 2.163 178.763 176.600 0.000 0.000 1.049 82 K CA 1.298 57.573 56.287 -0.021 0.000 0.931 82 K CB -0.494 31.897 32.500 -0.183 0.000 0.714 82 K HN 0.370 nan 8.250 nan 0.000 0.440 83 G N 0.447 109.224 108.800 -0.039 0.000 2.421 83 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 83 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 83 G C 1.493 176.323 174.900 -0.116 0.000 1.171 83 G CA 1.315 46.380 45.100 -0.059 0.000 0.775 83 G HN 0.210 nan 8.290 nan 0.000 0.543 84 T N 0.809 115.245 114.554 -0.197 0.000 2.699 84 T HA -0.107 4.244 4.350 0.002 0.000 0.268 84 T C 1.701 176.128 174.700 -0.455 0.000 1.036 84 T CA 1.133 62.983 62.100 -0.417 0.000 1.147 84 T CB -0.281 68.256 68.868 -0.552 0.000 0.862 84 T HN 0.239 nan 8.240 nan 0.000 0.446 85 F N 0.443 120.338 119.950 -0.092 0.000 2.727 85 F HA 0.509 5.037 4.527 0.001 0.000 0.302 85 F C 2.017 177.800 175.800 -0.028 0.000 1.097 85 F CA -0.584 57.373 58.000 -0.072 0.000 1.330 85 F CB -0.452 38.486 39.000 -0.104 0.000 1.084 85 F HN 0.078 nan 8.300 nan 0.000 0.578 86 A N 0.391 123.271 122.820 0.100 0.000 1.883 86 A HA -0.253 4.068 4.320 0.002 0.000 0.217 86 A C 2.412 180.047 177.584 0.087 0.000 1.186 86 A CA 2.626 54.726 52.037 0.104 0.000 0.624 86 A CB -1.326 17.715 19.000 0.068 0.000 0.822 86 A HN 0.402 nan 8.150 nan 0.000 0.444 87 T N -2.228 112.355 114.554 0.049 0.000 2.746 87 T HA -0.111 4.240 4.350 0.002 0.000 0.267 87 T C 1.709 176.462 174.700 0.089 0.000 1.039 87 T CA 1.468 63.595 62.100 0.046 0.000 1.142 87 T CB -0.429 68.447 68.868 0.014 0.000 0.866 87 T HN 0.102 nan 8.240 nan 0.000 0.444 88 L N 1.501 122.803 121.223 0.132 0.000 2.093 88 L HA 0.099 4.440 4.340 0.002 0.000 0.208 88 L C 2.916 179.942 176.870 0.260 0.000 1.085 88 L CA 1.422 56.393 54.840 0.220 0.000 0.755 88 L CB -1.243 40.974 42.059 0.263 0.000 0.904 88 L HN 0.426 nan 8.230 nan 0.000 0.435 89 S N -1.130 114.680 115.700 0.184 0.000 2.356 89 S HA -0.206 4.265 4.470 0.002 0.000 0.223 89 S C 2.014 176.690 174.600 0.127 0.000 1.032 89 S CA 1.222 59.545 58.200 0.204 0.000 1.005 89 S CB -0.252 63.078 63.200 0.217 0.000 0.867 89 S HN 0.447 nan 8.310 nan 0.000 0.449 90 E N 0.628 120.874 120.200 0.077 0.000 2.086 90 E HA -0.188 4.163 4.350 0.002 0.000 0.200 90 E C 2.106 178.692 176.600 -0.023 0.000 1.012 90 E CA 1.458 57.864 56.400 0.010 0.000 0.812 90 E CB -0.564 29.151 29.700 0.025 0.000 0.743 90 E HN 0.533 nan 8.360 nan 0.000 0.453 91 L N 0.230 121.473 121.223 0.034 0.000 2.027 91 L HA -0.174 4.167 4.340 0.002 0.000 0.206 91 L C 2.221 179.056 176.870 -0.057 0.000 1.074 91 L CA 1.905 56.739 54.840 -0.010 0.000 0.745 91 L CB -0.431 41.638 42.059 0.016 0.000 0.898 91 L HN 0.135 nan 8.230 nan 0.000 0.433 92 H N -2.021 117.051 119.070 0.003 0.000 2.421 92 H HA -0.181 4.376 4.556 0.002 0.000 0.298 92 H C 2.355 177.622 175.328 -0.103 0.000 1.087 92 H CA 1.720 57.809 56.048 0.068 0.000 1.330 92 H CB -0.525 29.457 29.762 0.368 0.000 1.388 92 H HN 0.559 nan 8.280 nan 0.000 0.526 93 C N 0.321 119.408 119.300 -0.354 0.000 2.543 93 C HA -0.091 4.370 4.460 0.002 0.000 0.281 93 C C 2.226 176.966 174.990 -0.417 0.000 1.276 93 C CA 1.112 59.699 59.018 -0.720 0.000 1.700 93 C CB -0.441 26.574 27.740 -1.209 0.000 2.093 93 C HN 0.533 nan 8.230 nan 0.000 0.488 94 D N -0.113 120.102 120.400 -0.307 0.000 2.162 94 D HA -0.051 4.590 4.640 0.002 0.000 0.203 94 D C 2.157 178.239 176.300 -0.364 0.000 0.967 94 D CA 1.122 54.979 54.000 -0.238 0.000 0.840 94 D CB -0.324 40.432 40.800 -0.073 0.000 0.972 94 D HN 0.608 nan 8.370 nan 0.000 0.482 95 K N -0.198 120.000 120.400 -0.335 0.000 2.214 95 K HA 0.181 4.502 4.320 0.002 0.000 0.201 95 K C 1.847 178.230 176.600 -0.362 0.000 1.049 95 K CA 0.138 56.252 56.287 -0.287 0.000 0.978 95 K CB 0.373 32.787 32.500 -0.143 0.000 0.842 95 K HN -0.011 nan 8.250 nan 0.000 0.474 96 L N -0.051 120.972 121.223 -0.334 0.000 2.513 96 L HA 0.117 4.458 4.340 0.002 0.000 0.222 96 L C -0.214 176.632 176.870 -0.040 0.000 1.096 96 L CA -0.052 54.681 54.840 -0.177 0.000 0.857 96 L CB -0.155 41.777 42.059 -0.212 0.000 1.026 96 L HN 0.321 nan 8.230 nan 0.000 0.469 97 H N -0.538 118.556 119.070 0.040 0.000 2.692 97 H HA -0.108 4.448 4.556 0.001 0.000 0.316 97 H C -0.282 175.156 175.328 0.183 0.000 1.176 97 H CA 0.136 56.245 56.048 0.102 0.000 1.142 97 H CB -2.016 27.800 29.762 0.091 0.000 1.475 97 H HN 0.079 nan 8.280 nan 0.000 0.423 98 V N 1.654 121.666 119.914 0.163 0.000 2.364 98 V HA 0.026 4.147 4.120 0.002 0.000 0.272 98 V C 0.964 177.066 176.094 0.014 0.000 1.036 98 V CA -0.564 61.687 62.300 -0.083 0.000 0.880 98 V CB 1.693 33.325 31.823 -0.318 0.000 0.991 98 V HN 0.292 nan 8.190 nan 0.000 0.460 99 D N 7.835 128.253 120.400 0.031 0.000 2.472 99 D HA 0.042 4.683 4.640 0.002 0.000 0.248 99 D C -1.493 174.551 176.300 -0.427 0.000 1.174 99 D CA -1.473 52.473 54.000 -0.091 0.000 0.883 99 D CB 1.748 42.564 40.800 0.026 0.000 1.149 99 D HN 0.246 nan 8.370 nan 0.000 0.488 100 P HA -0.124 nan 4.420 nan 0.000 0.225 100 P C 0.944 177.974 177.300 -0.451 0.000 1.148 100 P CA 0.694 63.364 63.100 -0.717 0.000 0.779 100 P CB 0.268 31.694 31.700 -0.458 0.000 0.780 101 E N 0.686 120.723 120.200 -0.272 0.000 2.160 101 E HA -0.230 4.121 4.350 0.002 0.000 0.195 101 E C 1.489 177.987 176.600 -0.170 0.000 0.991 101 E CA 1.649 57.959 56.400 -0.149 0.000 0.810 101 E CB -1.093 28.567 29.700 -0.067 0.000 0.742 101 E HN 0.265 nan 8.360 nan 0.000 0.466 102 N N -0.922 117.613 118.700 -0.274 0.000 2.137 102 N HA -0.168 4.573 4.740 0.002 0.000 0.190 102 N C 1.218 176.625 175.510 -0.172 0.000 1.017 102 N CA 1.581 54.488 53.050 -0.238 0.000 0.859 102 N CB -0.278 38.030 38.487 -0.298 0.000 1.002 102 N HN 0.188 nan 8.380 nan 0.000 0.428 103 F N 0.870 120.775 119.950 -0.074 0.000 2.234 103 F HA 0.027 4.554 4.527 0.001 0.000 0.299 103 F C 2.140 177.899 175.800 -0.070 0.000 1.087 103 F CA 0.698 58.646 58.000 -0.087 0.000 1.340 103 F CB -0.501 38.421 39.000 -0.129 0.000 1.031 103 F HN -0.035 nan 8.300 nan 0.000 0.500 104 R N 0.215 120.759 120.500 0.074 0.000 2.073 104 R HA -0.039 4.302 4.340 0.002 0.000 0.229 104 R C 2.206 178.495 176.300 -0.020 0.000 1.120 104 R CA 1.047 57.163 56.100 0.027 0.000 0.967 104 R CB -0.676 29.625 30.300 0.001 0.000 0.862 104 R HN 0.303 nan 8.270 nan 0.000 0.436 105 L N 0.502 121.673 121.223 -0.086 0.000 2.046 105 L HA -0.186 4.155 4.340 0.002 0.000 0.208 105 L C 2.394 179.226 176.870 -0.064 0.000 1.077 105 L CA 0.759 55.485 54.840 -0.190 0.000 0.747 105 L CB -0.418 41.417 42.059 -0.374 0.000 0.896 105 L HN 0.172 nan 8.230 nan 0.000 0.432 106 L N 0.248 121.468 121.223 -0.004 0.000 2.083 106 L HA -0.076 4.265 4.340 0.002 0.000 0.209 106 L C 2.359 179.237 176.870 0.014 0.000 1.083 106 L CA 2.019 56.875 54.840 0.027 0.000 0.752 106 L CB -1.014 41.080 42.059 0.058 0.000 0.899 106 L HN 0.141 nan 8.230 nan 0.000 0.433 107 G N -0.762 108.055 108.800 0.029 0.000 2.440 107 G HA2 -0.313 3.648 3.960 0.002 0.000 0.218 107 G HA3 -0.313 3.648 3.960 0.002 0.000 0.218 107 G C 1.447 176.381 174.900 0.057 0.000 1.154 107 G CA 0.861 45.986 45.100 0.041 0.000 0.767 107 G HN 0.446 nan 8.290 nan 0.000 0.552 108 N N 0.355 119.088 118.700 0.056 0.000 2.142 108 N HA -0.089 4.652 4.740 0.002 0.000 0.186 108 N C 2.358 177.917 175.510 0.082 0.000 1.023 108 N CA 1.093 54.190 53.050 0.078 0.000 0.852 108 N CB -0.553 37.978 38.487 0.073 0.000 0.998 108 N HN 0.194 nan 8.380 nan 0.000 0.424 109 V N 1.554 121.516 119.914 0.080 0.000 2.343 109 V HA -0.178 3.943 4.120 0.002 0.000 0.247 109 V C 2.389 178.489 176.094 0.010 0.000 1.051 109 V CA 1.010 63.349 62.300 0.064 0.000 1.036 109 V CB -0.569 31.302 31.823 0.080 0.000 0.654 109 V HN 0.193 nan 8.190 nan 0.000 0.451 110 L N 0.162 121.378 121.223 -0.010 0.000 2.012 110 L HA -0.146 4.195 4.340 0.002 0.000 0.210 110 L C 2.374 179.219 176.870 -0.042 0.000 1.073 110 L CA 1.933 56.743 54.840 -0.050 0.000 0.748 110 L CB -0.594 41.399 42.059 -0.109 0.000 0.891 110 L HN 0.138 nan 8.230 nan 0.000 0.431 111 V N -1.096 118.833 119.914 0.025 0.000 2.332 111 V HA -0.374 3.747 4.120 0.002 0.000 0.248 111 V C 2.643 178.697 176.094 -0.067 0.000 1.055 111 V CA 1.936 64.266 62.300 0.050 0.000 1.038 111 V CB -0.936 31.012 31.823 0.208 0.000 0.651 111 V HN 0.664 nan 8.190 nan 0.000 0.450 112 C N -0.753 118.539 119.300 -0.013 0.000 2.425 112 C HA -0.096 4.365 4.460 0.002 0.000 0.277 112 C C 2.744 177.694 174.990 -0.066 0.000 1.280 112 C CA 0.787 59.789 59.018 -0.026 0.000 1.744 112 C CB -0.850 26.889 27.740 -0.002 0.000 1.989 112 C HN 0.450 nan 8.230 nan 0.000 0.491 113 V N 0.896 120.765 119.914 -0.074 0.000 2.358 113 V HA -0.190 3.931 4.120 0.002 0.000 0.246 113 V C 2.327 178.346 176.094 -0.125 0.000 1.047 113 V CA 1.734 63.998 62.300 -0.059 0.000 1.035 113 V CB -0.582 31.200 31.823 -0.068 0.000 0.658 113 V HN 0.546 nan 8.190 nan 0.000 0.452 114 L N 0.132 121.200 121.223 -0.259 0.000 2.046 114 L HA -0.155 4.186 4.340 0.002 0.000 0.208 114 L C 2.757 179.321 176.870 -0.509 0.000 1.077 114 L CA 1.605 56.223 54.840 -0.370 0.000 0.747 114 L CB -0.846 40.845 42.059 -0.613 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -0.983 121.395 122.820 -0.736 0.000 1.902 115 A HA -0.292 4.029 4.320 0.002 0.000 0.217 115 A C 2.254 179.827 177.584 -0.018 0.000 1.181 115 A CA 1.816 53.655 52.037 -0.330 0.000 0.623 115 A CB -1.037 17.924 19.000 -0.066 0.000 0.818 115 A HN 0.537 nan 8.150 nan 0.000 0.443 116 H N -2.010 116.990 119.070 -0.116 0.000 2.352 116 H HA -0.211 4.346 4.556 0.002 0.000 0.299 116 H C 2.188 177.466 175.328 -0.082 0.000 1.097 116 H CA 1.773 57.777 56.048 -0.072 0.000 1.311 116 H CB -0.226 29.494 29.762 -0.070 0.000 1.377 116 H HN 0.750 nan 8.280 nan 0.000 0.504 117 H N -0.517 118.378 119.070 -0.291 0.000 2.326 117 H HA -0.121 4.436 4.556 0.002 0.000 0.301 117 H C 1.514 176.584 175.328 -0.429 0.000 1.081 117 H CA 1.628 57.392 56.048 -0.475 0.000 1.334 117 H CB -0.061 29.326 29.762 -0.625 0.000 1.385 117 H HN 0.311 nan 8.280 nan 0.000 0.504 118 F N 0.307 120.153 119.950 -0.174 0.000 2.698 118 F HA 0.161 4.689 4.527 0.002 0.000 0.295 118 F C 2.000 177.760 175.800 -0.066 0.000 1.124 118 F CA 0.752 58.670 58.000 -0.135 0.000 1.426 118 F CB -0.094 38.920 39.000 0.023 0.000 1.120 118 F HN 0.436 nan 8.300 nan 0.000 0.583 119 G N 0.812 109.680 108.800 0.113 0.000 2.583 119 G HA2 -0.476 3.485 3.960 0.002 0.000 0.292 119 G HA3 -0.476 3.485 3.960 0.002 0.000 0.292 119 G C 1.299 176.294 174.900 0.160 0.000 1.203 119 G CA 0.614 45.775 45.100 0.101 0.000 0.987 119 G HN 0.301 nan 8.290 nan 0.000 0.554 120 K N 0.846 121.311 120.400 0.109 0.000 2.211 120 K HA -0.122 4.199 4.320 0.002 0.000 0.204 120 K C 2.375 179.041 176.600 0.111 0.000 1.047 120 K CA 2.054 58.400 56.287 0.098 0.000 0.935 120 K CB -0.246 32.290 32.500 0.060 0.000 0.728 120 K HN 0.606 nan 8.250 nan 0.000 0.452 121 E N -0.337 119.943 120.200 0.134 0.000 2.209 121 E HA -0.190 4.161 4.350 0.002 0.000 0.196 121 E C -0.054 176.624 176.600 0.131 0.000 0.993 121 E CA 0.520 56.989 56.400 0.116 0.000 0.819 121 E CB -0.025 29.752 29.700 0.129 0.000 0.745 121 E HN 0.211 nan 8.360 nan 0.000 0.477 122 F N 2.681 122.654 119.950 0.038 0.000 2.626 122 F HA 0.091 4.619 4.527 0.002 0.000 0.353 122 F C 0.163 175.985 175.800 0.037 0.000 1.230 122 F CA -0.284 57.730 58.000 0.024 0.000 1.298 122 F CB -0.457 38.590 39.000 0.079 0.000 1.670 122 F HN -0.168 nan 8.300 nan 0.000 0.633 123 T N 1.618 116.109 114.554 -0.105 0.000 2.802 123 T HA 0.161 4.512 4.350 0.002 0.000 0.305 123 T C -1.507 173.083 174.700 -0.184 0.000 1.053 123 T CA -1.307 60.736 62.100 -0.095 0.000 1.058 123 T CB 0.902 69.732 68.868 -0.064 0.000 0.988 123 T HN 0.173 nan 8.240 nan 0.000 0.539 124 P HA -0.037 nan 4.420 nan 0.000 0.215 124 P C -1.434 175.798 177.300 -0.114 0.000 1.157 124 P CA 1.307 64.352 63.100 -0.092 0.000 0.874 124 P CB -1.195 30.483 31.700 -0.036 0.000 0.790 125 P HA -0.103 nan 4.420 nan 0.000 0.217 125 P C 1.565 178.797 177.300 -0.113 0.000 1.150 125 P CA 1.031 64.081 63.100 -0.083 0.000 0.832 125 P CB -0.463 31.203 31.700 -0.058 0.000 0.787 126 V N 0.059 119.867 119.914 -0.176 0.000 2.295 126 V HA -0.273 3.848 4.120 0.002 0.000 0.246 126 V C 2.735 178.658 176.094 -0.284 0.000 1.049 126 V CA 1.937 64.121 62.300 -0.194 0.000 1.024 126 V CB -1.318 30.364 31.823 -0.235 0.000 0.648 126 V HN 0.186 nan 8.190 nan 0.000 0.447 127 Q N 0.160 119.594 119.800 -0.609 0.000 2.061 127 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 127 Q C 2.250 178.221 176.000 -0.047 0.000 0.984 127 Q CA 2.269 57.803 55.803 -0.449 0.000 0.846 127 Q CB -0.309 28.234 28.738 -0.325 0.000 0.902 127 Q HN 0.625 nan 8.270 nan 0.000 0.421 128 A N 0.752 123.535 122.820 -0.061 0.000 1.902 128 A HA -0.141 4.180 4.320 0.002 0.000 0.217 128 A C 2.300 179.885 177.584 0.000 0.000 1.181 128 A CA 1.792 53.823 52.037 -0.010 0.000 0.623 128 A CB -1.026 17.959 19.000 -0.025 0.000 0.818 128 A HN 0.590 nan 8.150 nan 0.000 0.443 129 A N -1.409 121.397 122.820 -0.023 0.000 1.883 129 A HA -0.124 4.197 4.320 0.002 0.000 0.217 129 A C 2.091 179.622 177.584 -0.087 0.000 1.186 129 A CA 1.636 53.630 52.037 -0.073 0.000 0.624 129 A CB -0.879 18.054 19.000 -0.113 0.000 0.822 129 A HN 0.587 nan 8.150 nan 0.000 0.444 130 Y N 0.284 120.611 120.300 0.044 0.000 2.274 130 Y HA -0.210 4.342 4.550 0.002 0.000 0.290 130 Y C 2.855 178.833 175.900 0.130 0.000 1.145 130 Y CA 1.693 59.877 58.100 0.141 0.000 1.203 130 Y CB -0.061 38.576 38.460 0.295 0.000 0.984 130 Y HN 0.347 nan 8.280 nan 0.000 0.533 131 Q N 0.413 120.337 119.800 0.206 0.000 2.084 131 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 131 Q C 2.049 178.099 176.000 0.083 0.000 0.978 131 Q CA 1.307 57.197 55.803 0.144 0.000 0.844 131 Q CB -0.283 28.521 28.738 0.110 0.000 0.898 131 Q HN 0.516 nan 8.270 nan 0.000 0.426 132 K N 0.109 120.530 120.400 0.035 0.000 2.057 132 K HA -0.104 4.217 4.320 0.002 0.000 0.207 132 K C 2.237 178.828 176.600 -0.016 0.000 1.049 132 K CA 1.286 57.571 56.287 -0.003 0.000 0.931 132 K CB -0.114 32.362 32.500 -0.040 0.000 0.714 132 K HN -0.009 nan 8.250 nan 0.000 0.440 133 V N 1.406 121.299 119.914 -0.035 0.000 2.261 133 V HA -0.236 3.885 4.120 0.002 0.000 0.246 133 V C 2.405 178.523 176.094 0.040 0.000 1.047 133 V CA 2.018 64.283 62.300 -0.059 0.000 1.015 133 V CB -0.567 31.166 31.823 -0.150 0.000 0.642 133 V HN 0.269 nan 8.190 nan 0.000 0.446 134 V N -0.777 119.232 119.914 0.157 0.000 2.515 134 V HA -0.090 4.031 4.120 0.002 0.000 0.250 134 V C 2.447 178.593 176.094 0.087 0.000 1.058 134 V CA 1.801 64.217 62.300 0.193 0.000 1.064 134 V CB -1.264 30.686 31.823 0.211 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.436 124.292 122.820 0.060 0.000 1.902 135 A HA 0.069 4.390 4.320 0.002 0.000 0.217 135 A C 2.400 179.985 177.584 0.002 0.000 1.181 135 A CA 1.954 54.010 52.037 0.032 0.000 0.623 135 A CB -1.504 17.515 19.000 0.031 0.000 0.818 135 A HN 0.700 nan 8.150 nan 0.000 0.443 136 G N -0.565 108.226 108.800 -0.016 0.000 2.418 136 G HA2 -0.104 3.857 3.960 0.002 0.000 0.217 136 G HA3 -0.104 3.857 3.960 0.002 0.000 0.217 136 G C 1.508 176.356 174.900 -0.086 0.000 1.158 136 G CA 1.255 46.330 45.100 -0.042 0.000 0.771 136 G HN 0.314 nan 8.290 nan 0.000 0.545 137 V N 1.570 121.406 119.914 -0.129 0.000 2.343 137 V HA -0.115 4.006 4.120 0.002 0.000 0.247 137 V C 3.329 179.233 176.094 -0.316 0.000 1.051 137 V CA 1.975 64.091 62.300 -0.306 0.000 1.036 137 V CB -0.863 30.772 31.823 -0.314 0.000 0.654 137 V HN 0.473 nan 8.190 nan 0.000 0.451 138 A N 0.436 123.173 122.820 -0.138 0.000 1.902 138 A HA -0.289 4.032 4.320 0.002 0.000 0.217 138 A C 2.037 179.600 177.584 -0.034 0.000 1.181 138 A CA 2.411 54.413 52.037 -0.060 0.000 0.623 138 A CB -0.887 18.149 19.000 0.060 0.000 0.818 138 A HN 0.695 nan 8.150 nan 0.000 0.443 139 N N -0.035 118.650 118.700 -0.025 0.000 2.166 139 N HA -0.035 4.706 4.740 0.002 0.000 0.186 139 N C 1.923 177.446 175.510 0.021 0.000 1.019 139 N CA 1.044 54.102 53.050 0.013 0.000 0.856 139 N CB -0.245 38.249 38.487 0.013 0.000 0.993 139 N HN 0.504 nan 8.380 nan 0.000 0.426 140 A N 1.067 123.861 122.820 -0.044 0.000 1.898 140 A HA -0.057 4.264 4.320 0.002 0.000 0.216 140 A C 2.079 179.666 177.584 0.005 0.000 1.181 140 A CA 0.987 53.021 52.037 -0.005 0.000 0.620 140 A CB -0.678 18.329 19.000 0.012 0.000 0.819 140 A HN 0.184 nan 8.150 nan 0.000 0.442 141 L N -0.892 120.208 121.223 -0.206 0.000 2.275 141 L HA -0.129 4.212 4.340 0.002 0.000 0.215 141 L C 2.777 179.695 176.870 0.080 0.000 1.119 141 L CA 0.791 55.458 54.840 -0.289 0.000 0.790 141 L CB -0.260 41.153 42.059 -1.077 0.000 0.919 141 L HN 0.443 nan 8.230 nan 0.000 0.443 142 A N -1.473 121.424 122.820 0.128 0.000 2.123 142 A HA -0.171 4.150 4.320 0.002 0.000 0.214 142 A C 1.962 179.706 177.584 0.267 0.000 1.152 142 A CA 0.658 52.773 52.037 0.131 0.000 0.728 142 A CB -0.577 18.439 19.000 0.027 0.000 0.814 142 A HN 0.441 nan 8.150 nan 0.000 0.464 143 H N 0.265 119.438 119.070 0.171 0.000 2.423 143 H HA 0.048 4.604 4.556 0.001 0.000 0.297 143 H C 1.261 176.704 175.328 0.191 0.000 1.075 143 H CA 1.557 57.693 56.048 0.147 0.000 1.342 143 H CB 0.247 30.065 29.762 0.093 0.000 1.395 143 H HN 0.143 nan 8.280 nan 0.000 0.530 144 K N 0.356 120.868 120.400 0.187 0.000 2.444 144 K HA -0.004 4.317 4.320 0.002 0.000 0.193 144 K C -0.556 176.156 176.600 0.185 0.000 1.024 144 K CA -0.100 56.249 56.287 0.104 0.000 1.077 144 K CB -0.254 32.313 32.500 0.111 0.000 0.833 144 K HN 0.311 nan 8.250 nan 0.000 0.517 145 Y N 1.885 122.236 120.300 0.085 0.000 2.511 145 Y HA -0.018 4.533 4.550 0.001 0.000 0.332 145 Y C 1.155 177.122 175.900 0.111 0.000 1.177 145 Y CA 0.223 58.379 58.100 0.092 0.000 1.422 145 Y CB 0.252 38.747 38.460 0.059 0.000 1.271 145 Y HN 0.287 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.120 119.070 0.084 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.763 29.762 0.002 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496