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 1ljw_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 0.000 175.904 176.094 -0.317 0.000 1.182 1 V CA 0.000 62.155 62.300 -0.242 0.000 1.235 1 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 2 H N 2.111 121.169 119.070 -0.020 0.000 2.551 2 H HA 0.772 5.328 4.556 -0.000 0.000 0.321 2 H C -0.878 174.428 175.328 -0.036 0.000 1.028 2 H CA -0.400 55.632 56.048 -0.027 0.000 1.215 2 H CB 1.569 31.318 29.762 -0.021 0.000 1.414 2 H HN 0.549 nan 8.280 nan 0.000 0.480 3 L N 2.398 123.665 121.223 0.074 0.000 2.360 3 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 3 L C 1.161 178.034 176.870 0.005 0.000 1.057 3 L CA -0.459 54.384 54.840 0.005 0.000 0.803 3 L CB 1.400 43.430 42.059 -0.048 0.000 1.207 3 L HN 0.653 nan 8.230 nan 0.000 0.445 4 T N -0.921 113.623 114.554 -0.017 0.000 2.849 4 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 4 T C -1.964 172.716 174.700 -0.033 0.000 1.004 4 T CA -1.572 60.513 62.100 -0.024 0.000 1.021 4 T CB 0.921 69.773 68.868 -0.026 0.000 1.013 4 T HN 0.392 nan 8.240 nan 0.000 0.527 5 P HA -0.104 nan 4.420 nan 0.000 0.216 5 P C 1.368 178.645 177.300 -0.038 0.000 1.153 5 P CA 1.260 64.340 63.100 -0.033 0.000 0.858 5 P CB 0.051 31.734 31.700 -0.029 0.000 0.789 6 E N -0.520 119.658 120.200 -0.038 0.000 2.106 6 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 6 E C 1.969 178.534 176.600 -0.058 0.000 0.984 6 E CA 0.998 57.373 56.400 -0.042 0.000 0.806 6 E CB -0.324 29.354 29.700 -0.036 0.000 0.750 6 E HN 0.427 nan 8.360 nan 0.000 0.458 7 E N 0.869 121.030 120.200 -0.066 0.000 2.072 7 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 7 E C 1.959 178.483 176.600 -0.126 0.000 0.985 7 E CA 0.917 57.258 56.400 -0.097 0.000 0.801 7 E CB 0.057 29.704 29.700 -0.087 0.000 0.750 7 E HN 0.122 nan 8.360 nan 0.000 0.452 8 K N 0.438 120.780 120.400 -0.097 0.000 2.057 8 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 8 K C 2.426 178.975 176.600 -0.086 0.000 1.049 8 K CA 1.270 57.497 56.287 -0.101 0.000 0.931 8 K CB -0.215 32.245 32.500 -0.067 0.000 0.714 8 K HN -0.045 nan 8.250 nan 0.000 0.440 9 S N 0.739 116.402 115.700 -0.062 0.000 2.355 9 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 9 S C 2.122 176.695 174.600 -0.045 0.000 1.031 9 S CA 1.183 59.358 58.200 -0.041 0.000 0.993 9 S CB -0.191 62.990 63.200 -0.031 0.000 0.859 9 S HN 0.351 nan 8.310 nan 0.000 0.453 10 A N 0.665 123.444 122.820 -0.068 0.000 1.933 10 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 10 A C 2.336 179.877 177.584 -0.070 0.000 1.175 10 A CA 1.699 53.695 52.037 -0.068 0.000 0.628 10 A CB -0.908 18.037 19.000 -0.091 0.000 0.814 10 A HN 0.459 nan 8.150 nan 0.000 0.444 11 V N 0.334 120.138 119.914 -0.184 0.000 2.283 11 V HA -0.207 3.912 4.120 -0.000 0.000 0.243 11 V C 3.064 179.151 176.094 -0.011 0.000 1.039 11 V CA 2.452 64.554 62.300 -0.330 0.000 1.016 11 V CB -1.201 30.267 31.823 -0.592 0.000 0.650 11 V HN 0.828 nan 8.190 nan 0.000 0.449 12 T N -0.978 113.569 114.554 -0.012 0.000 2.833 12 T HA -0.131 4.218 4.350 -0.000 0.000 0.269 12 T C 1.881 176.667 174.700 0.145 0.000 1.054 12 T CA 1.510 63.666 62.100 0.093 0.000 1.135 12 T CB -0.454 68.439 68.868 0.042 0.000 0.869 12 T HN 0.435 nan 8.240 nan 0.000 0.466 13 A N 1.739 124.609 122.820 0.082 0.000 1.902 13 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 13 A C 2.433 180.058 177.584 0.068 0.000 1.181 13 A CA 1.340 53.417 52.037 0.066 0.000 0.623 13 A CB -0.840 18.175 19.000 0.026 0.000 0.818 13 A HN 0.478 nan 8.150 nan 0.000 0.443 14 L N -1.341 119.921 121.223 0.065 0.000 2.109 14 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 14 L C 2.228 179.144 176.870 0.075 0.000 1.086 14 L CA 1.648 56.431 54.840 -0.095 0.000 0.760 14 L CB -0.931 41.071 42.059 -0.095 0.000 0.910 14 L HN 0.775 nan 8.230 nan 0.000 0.437 15 W N 1.025 122.385 121.300 0.099 0.000 2.358 15 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 15 W C 1.983 178.577 176.519 0.125 0.000 1.208 15 W CA 1.439 58.878 57.345 0.156 0.000 1.274 15 W CB -0.315 29.261 29.460 0.193 0.000 1.138 15 W HN 0.325 nan 8.180 nan 0.000 0.515 16 G N 0.731 109.686 108.800 0.258 0.000 2.485 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.221 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.221 16 G C 1.463 176.402 174.900 0.066 0.000 1.115 16 G CA 0.872 46.052 45.100 0.132 0.000 0.751 16 G HN 0.276 nan 8.290 nan 0.000 0.567 17 K N -0.226 120.242 120.400 0.114 0.000 2.487 17 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 17 K C 0.263 176.983 176.600 0.200 0.000 1.027 17 K CA -0.361 56.046 56.287 0.200 0.000 1.054 17 K CB 0.551 33.266 32.500 0.358 0.000 0.824 17 K HN 0.150 nan 8.250 nan 0.000 0.510 18 V N 2.915 122.827 119.914 -0.004 0.000 2.572 18 V HA -0.036 4.084 4.120 -0.000 0.000 0.291 18 V C 0.447 176.362 176.094 -0.298 0.000 1.039 18 V CA -0.608 61.548 62.300 -0.241 0.000 1.055 18 V CB 0.812 32.212 31.823 -0.705 0.000 0.969 18 V HN 0.271 nan 8.190 nan 0.000 0.482 19 N N 4.320 122.826 118.700 -0.324 0.000 2.421 19 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 19 N C 0.986 176.349 175.510 -0.245 0.000 1.173 19 N CA -0.019 52.885 53.050 -0.243 0.000 0.960 19 N CB 1.502 39.843 38.487 -0.242 0.000 1.273 19 N HN 0.621 nan 8.380 nan 0.000 0.497 20 V N 0.767 120.558 119.914 -0.204 0.000 3.026 20 V HA -0.096 4.024 4.120 -0.000 0.000 0.265 20 V C 0.765 176.802 176.094 -0.095 0.000 1.121 20 V CA 1.503 63.708 62.300 -0.159 0.000 1.142 20 V CB -0.331 31.434 31.823 -0.097 0.000 0.730 20 V HN 0.343 nan 8.190 nan 0.000 0.503 21 D N -0.208 120.136 120.400 -0.093 0.000 2.350 21 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 21 D C 2.001 178.258 176.300 -0.072 0.000 1.031 21 D CA 0.589 54.551 54.000 -0.063 0.000 0.861 21 D CB 0.254 41.023 40.800 -0.051 0.000 0.926 21 D HN 0.559 nan 8.370 nan 0.000 0.520 22 E N -0.593 119.540 120.200 -0.112 0.000 2.399 22 E HA 0.088 4.438 4.350 -0.000 0.000 0.206 22 E C 2.045 178.568 176.600 -0.129 0.000 0.812 22 E CA 0.168 56.499 56.400 -0.115 0.000 1.138 22 E CB 0.091 29.708 29.700 -0.139 0.000 1.140 22 E HN 0.066 nan 8.360 nan 0.000 0.536 23 V N 1.723 121.527 119.914 -0.182 0.000 2.490 23 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 23 V C 2.317 178.351 176.094 -0.100 0.000 1.061 23 V CA 2.184 64.374 62.300 -0.184 0.000 1.064 23 V CB -0.914 30.742 31.823 -0.278 0.000 0.670 23 V HN 0.327 nan 8.190 nan 0.000 0.461 24 G N 0.090 108.857 108.800 -0.056 0.000 2.402 24 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.216 24 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.216 24 G C 1.630 176.536 174.900 0.010 0.000 1.162 24 G CA 0.837 45.944 45.100 0.011 0.000 0.777 24 G HN 0.563 nan 8.290 nan 0.000 0.539 25 G N 0.199 108.996 108.800 -0.005 0.000 2.418 25 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 25 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 25 G C 1.582 176.475 174.900 -0.011 0.000 1.158 25 G CA 1.011 46.114 45.100 0.005 0.000 0.771 25 G HN 0.397 nan 8.290 nan 0.000 0.545 26 E N 0.559 120.739 120.200 -0.033 0.000 2.085 26 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 26 E C 2.900 179.483 176.600 -0.027 0.000 0.994 26 E CA 1.117 57.495 56.400 -0.036 0.000 0.801 26 E CB -0.181 29.485 29.700 -0.058 0.000 0.743 26 E HN 0.353 nan 8.360 nan 0.000 0.453 27 A N 0.961 123.765 122.820 -0.026 0.000 1.872 27 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 27 A C 2.156 179.748 177.584 0.014 0.000 1.187 27 A CA 1.022 53.053 52.037 -0.011 0.000 0.614 27 A CB -0.568 18.419 19.000 -0.022 0.000 0.826 27 A HN 0.271 nan 8.150 nan 0.000 0.442 28 L N 0.332 121.568 121.223 0.021 0.000 2.017 28 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 28 L C 2.382 179.228 176.870 -0.041 0.000 1.073 28 L CA 2.396 57.240 54.840 0.008 0.000 0.745 28 L CB -1.262 40.807 42.059 0.017 0.000 0.894 28 L HN 0.309 nan 8.230 nan 0.000 0.432 29 G N -0.633 108.148 108.800 -0.033 0.000 2.514 29 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 29 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 29 G C 1.774 176.643 174.900 -0.051 0.000 1.198 29 G CA 0.980 46.054 45.100 -0.043 0.000 0.780 29 G HN 0.415 nan 8.290 nan 0.000 0.565 30 R N -0.503 119.972 120.500 -0.041 0.000 2.127 30 R HA 0.005 4.345 4.340 -0.000 0.000 0.238 30 R C 2.524 178.788 176.300 -0.061 0.000 1.134 30 R CA 1.036 57.102 56.100 -0.058 0.000 0.975 30 R CB -0.416 29.855 30.300 -0.048 0.000 0.865 30 R HN 0.400 nan 8.270 nan 0.000 0.447 31 L N 0.914 122.136 121.223 -0.002 0.000 1.994 31 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 31 L C 1.907 178.761 176.870 -0.026 0.000 1.071 31 L CA 1.639 56.525 54.840 0.076 0.000 0.745 31 L CB -0.265 41.852 42.059 0.096 0.000 0.892 31 L HN 0.122 nan 8.230 nan 0.000 0.431 32 L N -1.469 119.710 121.223 -0.072 0.000 2.127 32 L HA -0.220 4.119 4.340 -0.000 0.000 0.211 32 L C 2.325 179.126 176.870 -0.114 0.000 1.089 32 L CA 0.987 55.767 54.840 -0.100 0.000 0.757 32 L CB -0.662 41.324 42.059 -0.123 0.000 0.899 32 L HN 0.187 nan 8.230 nan 0.000 0.434 33 V N -1.288 118.553 119.914 -0.122 0.000 2.379 33 V HA -0.129 3.990 4.120 -0.000 0.000 0.243 33 V C 2.250 178.215 176.094 -0.215 0.000 1.035 33 V CA 0.998 63.218 62.300 -0.134 0.000 1.035 33 V CB 0.358 32.115 31.823 -0.109 0.000 0.673 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.316 118.402 119.914 -0.328 0.000 2.548 34 V HA -0.091 4.029 4.120 -0.000 0.000 0.249 34 V C 0.673 176.280 176.094 -0.813 0.000 1.055 34 V CA 1.259 63.201 62.300 -0.596 0.000 1.065 34 V CB -0.559 30.776 31.823 -0.814 0.000 0.681 34 V HN 0.620 nan 8.190 nan 0.000 0.462 35 Y N -0.939 119.127 120.300 -0.389 0.000 2.748 35 Y HA 0.398 4.948 4.550 -0.000 0.000 0.359 35 Y C -1.832 173.525 175.900 -0.905 0.000 1.030 35 Y CA -2.914 54.632 58.100 -0.924 0.000 1.169 35 Y CB 0.407 38.178 38.460 -1.148 0.000 1.127 35 Y HN 0.146 nan 8.280 nan 0.000 0.644 36 P HA -0.249 nan 4.420 nan 0.000 0.218 36 P C 1.342 178.643 177.300 0.003 0.000 1.152 36 P CA 2.169 65.209 63.100 -0.101 0.000 0.857 36 P CB -0.055 31.666 31.700 0.034 0.000 0.787 37 W N 0.094 121.479 121.300 0.142 0.000 2.421 37 W HA -0.149 4.511 4.660 -0.000 0.000 0.270 37 W C 1.677 178.313 176.519 0.195 0.000 1.233 37 W CA 1.643 59.067 57.345 0.132 0.000 1.226 37 W CB -2.614 26.916 29.460 0.116 0.000 1.121 37 W HN -0.039 nan 8.180 nan 0.000 0.579 38 T N -1.373 113.110 114.554 -0.119 0.000 2.881 38 T HA -0.256 4.093 4.350 -0.000 0.000 0.270 38 T C 1.562 176.484 174.700 0.370 0.000 1.068 38 T CA 1.716 63.924 62.100 0.180 0.000 1.131 38 T CB -0.728 68.149 68.868 0.014 0.000 0.871 38 T HN 0.492 nan 8.240 nan 0.000 0.479 39 Q N 0.402 120.331 119.800 0.215 0.000 2.364 39 Q HA -0.028 4.312 4.340 -0.000 0.000 0.209 39 Q C 2.472 178.603 176.000 0.219 0.000 0.977 39 Q CA 0.783 56.725 55.803 0.233 0.000 0.885 39 Q CB -0.280 28.525 28.738 0.111 0.000 0.941 39 Q HN 0.565 nan 8.270 nan 0.000 0.464 40 R N 0.229 120.821 120.500 0.152 0.000 2.105 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 40 R C 1.035 177.220 176.300 -0.191 0.000 1.135 40 R CA 1.224 57.303 56.100 -0.036 0.000 0.967 40 R CB -0.052 30.191 30.300 -0.096 0.000 0.861 40 R HN 0.223 nan 8.270 nan 0.000 0.442 41 F N -0.987 118.915 119.950 -0.079 0.000 2.804 41 F HA 0.094 4.621 4.527 -0.001 0.000 0.303 41 F C 0.045 175.292 175.800 -0.921 0.000 1.154 41 F CA 0.355 58.091 58.000 -0.440 0.000 1.401 41 F CB 0.474 39.150 39.000 -0.539 0.000 1.106 41 F HN -0.081 nan 8.300 nan 0.000 0.568 42 F N -0.704 119.182 119.950 -0.106 0.000 2.576 42 F HA 0.253 4.780 4.527 -0.000 0.000 0.365 42 F C 1.134 176.870 175.800 -0.108 0.000 1.506 42 F CA -0.649 57.144 58.000 -0.345 0.000 1.113 42 F CB -0.024 38.537 39.000 -0.732 0.000 1.293 42 F HN -0.180 nan 8.300 nan 0.000 0.540 43 E N -0.078 120.159 120.200 0.061 0.000 2.204 43 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 43 E C 2.094 178.790 176.600 0.159 0.000 0.989 43 E CA 1.355 57.811 56.400 0.094 0.000 0.824 43 E CB -0.108 29.612 29.700 0.032 0.000 0.756 43 E HN 0.462 nan 8.360 nan 0.000 0.477 44 S N -0.236 115.597 115.700 0.221 0.000 2.522 44 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 44 S C 1.729 176.551 174.600 0.369 0.000 0.986 44 S CA -0.000 58.355 58.200 0.258 0.000 0.929 44 S CB -0.640 62.703 63.200 0.238 0.000 0.769 44 S HN 0.179 nan 8.310 nan 0.000 0.529 45 F N 2.614 122.629 119.950 0.109 0.000 2.699 45 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 45 F C 1.995 177.830 175.800 0.059 0.000 1.154 45 F CA 0.166 58.224 58.000 0.096 0.000 1.457 45 F CB -0.307 38.771 39.000 0.130 0.000 1.106 45 F HN 0.575 nan 8.300 nan 0.000 0.585 46 G N 0.341 109.268 108.800 0.211 0.000 2.488 46 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.237 46 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.237 46 G C -0.849 174.117 174.900 0.110 0.000 1.209 46 G CA -0.350 44.822 45.100 0.119 0.000 0.929 46 G HN 0.149 nan 8.290 nan 0.000 0.578 47 D N 1.206 121.650 120.400 0.073 0.000 2.412 47 D HA 0.390 5.030 4.640 -0.000 0.000 0.257 47 D C 1.114 177.452 176.300 0.063 0.000 1.217 47 D CA 0.407 54.441 54.000 0.057 0.000 0.897 47 D CB 0.033 40.855 40.800 0.036 0.000 1.132 47 D HN 0.512 nan 8.370 nan 0.000 0.493 48 L N 2.829 124.087 121.223 0.058 0.000 3.431 48 L HA 0.053 4.393 4.340 -0.000 0.000 0.316 48 L C 1.718 178.606 176.870 0.030 0.000 1.305 48 L CA -0.183 54.686 54.840 0.047 0.000 0.995 48 L CB 0.278 42.374 42.059 0.062 0.000 1.411 48 L HN 0.298 nan 8.230 nan 0.000 0.610 49 S N -1.248 114.468 115.700 0.027 0.000 2.481 49 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 49 S C 0.958 175.564 174.600 0.010 0.000 0.996 49 S CA 0.785 58.997 58.200 0.020 0.000 0.942 49 S CB -0.398 62.813 63.200 0.019 0.000 0.768 49 S HN 0.517 nan 8.310 nan 0.000 0.520 50 T N -3.267 111.291 114.554 0.006 0.000 2.868 50 T HA 0.526 4.876 4.350 -0.000 0.000 0.306 50 T C -2.795 171.899 174.700 -0.010 0.000 1.224 50 T CA -1.564 60.534 62.100 -0.003 0.000 1.012 50 T CB 1.785 70.652 68.868 -0.003 0.000 1.221 50 T HN -0.177 nan 8.240 nan 0.000 0.499 51 P HA -0.012 nan 4.420 nan 0.000 0.218 51 P C 0.692 177.980 177.300 -0.019 0.000 1.149 51 P CA 1.070 64.154 63.100 -0.026 0.000 0.817 51 P CB 0.062 31.741 31.700 -0.037 0.000 0.785 52 D N 0.007 120.398 120.400 -0.014 0.000 2.117 52 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 52 D C 2.191 178.488 176.300 -0.006 0.000 0.982 52 D CA 1.543 55.536 54.000 -0.011 0.000 0.828 52 D CB -0.765 40.030 40.800 -0.009 0.000 0.967 52 D HN 0.038 nan 8.370 nan 0.000 0.464 53 A N 0.196 123.015 122.820 -0.001 0.000 1.902 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 53 A C 2.470 180.060 177.584 0.010 0.000 1.181 53 A CA 1.272 53.313 52.037 0.006 0.000 0.623 53 A CB -0.726 18.280 19.000 0.011 0.000 0.818 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N 0.146 120.063 119.914 0.005 0.000 2.237 54 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 54 V C 2.667 178.762 176.094 0.001 0.000 1.046 54 V CA 2.077 64.380 62.300 0.005 0.000 1.007 54 V CB -0.711 31.104 31.823 -0.015 0.000 0.638 54 V HN 0.513 nan 8.190 nan 0.000 0.445 55 M N 0.632 120.227 119.600 -0.009 0.000 2.213 55 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 55 M C 2.081 178.377 176.300 -0.007 0.000 1.062 55 M CA 1.930 57.224 55.300 -0.011 0.000 1.105 55 M CB -1.713 30.878 32.600 -0.015 0.000 1.385 55 M HN 0.452 nan 8.290 nan 0.000 0.417 56 G N -0.117 108.680 108.800 -0.005 0.000 3.042 56 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.212 56 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.212 56 G C 0.614 175.512 174.900 -0.004 0.000 1.166 56 G CA -0.268 44.829 45.100 -0.006 0.000 0.767 56 G HN 0.387 nan 8.290 nan 0.000 0.546 57 N N 1.354 120.057 118.700 0.005 0.000 2.438 57 N HA 0.095 4.835 4.740 -0.000 0.000 0.267 57 N C -1.437 174.066 175.510 -0.011 0.000 1.222 57 N CA -1.414 51.640 53.050 0.007 0.000 0.930 57 N CB 1.874 40.385 38.487 0.039 0.000 1.083 57 N HN -0.091 nan 8.380 nan 0.000 0.476 58 P HA -0.175 nan 4.420 nan 0.000 0.216 58 P C 1.120 178.370 177.300 -0.082 0.000 1.153 58 P CA 1.529 64.600 63.100 -0.048 0.000 0.858 58 P CB 0.339 32.008 31.700 -0.052 0.000 0.789 59 K N -0.479 119.821 120.400 -0.167 0.000 2.032 59 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 59 K C 2.059 178.550 176.600 -0.182 0.000 1.048 59 K CA 1.244 57.301 56.287 -0.383 0.000 0.927 59 K CB -1.378 30.610 32.500 -0.853 0.000 0.712 59 K HN 0.088 nan 8.250 nan 0.000 0.441 60 V N 3.139 123.065 119.914 0.020 0.000 2.219 60 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 60 V C 2.447 178.616 176.094 0.126 0.000 1.053 60 V CA 2.220 64.629 62.300 0.182 0.000 1.009 60 V CB -0.631 31.256 31.823 0.107 0.000 0.636 60 V HN 0.421 nan 8.190 nan 0.000 0.445 61 K N 1.177 121.607 120.400 0.051 0.000 2.063 61 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 61 K C 2.265 178.893 176.600 0.047 0.000 1.048 61 K CA 1.782 58.088 56.287 0.033 0.000 0.928 61 K CB -0.725 31.777 32.500 0.002 0.000 0.713 61 K HN 0.440 nan 8.250 nan 0.000 0.442 62 A N 2.003 124.849 122.820 0.043 0.000 1.883 62 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 62 A C 2.130 179.792 177.584 0.131 0.000 1.186 62 A CA 1.958 54.027 52.037 0.054 0.000 0.624 62 A CB -0.899 18.109 19.000 0.013 0.000 0.822 62 A HN 0.458 nan 8.150 nan 0.000 0.444 63 H N -0.428 118.702 119.070 0.100 0.000 2.423 63 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 63 H C 2.126 177.563 175.328 0.182 0.000 1.075 63 H CA 1.379 57.552 56.048 0.208 0.000 1.342 63 H CB -0.474 29.550 29.762 0.437 0.000 1.395 63 H HN 0.370 nan 8.280 nan 0.000 0.530 64 G N -0.092 108.771 108.800 0.105 0.000 2.471 64 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 64 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 64 G C 1.709 176.629 174.900 0.033 0.000 1.125 64 G CA 0.664 45.792 45.100 0.047 0.000 0.775 64 G HN 0.412 nan 8.290 nan 0.000 0.548 65 K N 0.600 121.018 120.400 0.030 0.000 2.057 65 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 65 K C 2.424 179.048 176.600 0.039 0.000 1.050 65 K CA 1.190 57.496 56.287 0.031 0.000 0.935 65 K CB -0.123 32.392 32.500 0.025 0.000 0.715 65 K HN 0.200 nan 8.250 nan 0.000 0.439 66 K N 0.140 120.542 120.400 0.004 0.000 2.002 66 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 66 K C 2.020 178.628 176.600 0.012 0.000 1.048 66 K CA 1.609 57.892 56.287 -0.007 0.000 0.930 66 K CB -0.243 32.224 32.500 -0.056 0.000 0.714 66 K HN -0.030 nan 8.250 nan 0.000 0.438 67 V N 1.815 121.716 119.914 -0.022 0.000 2.324 67 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 67 V C 2.254 178.532 176.094 0.307 0.000 1.060 67 V CA 1.576 63.941 62.300 0.109 0.000 1.042 67 V CB -0.416 31.495 31.823 0.146 0.000 0.650 67 V HN 0.248 nan 8.190 nan 0.000 0.450 68 L N 0.967 122.361 121.223 0.285 0.000 2.083 68 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 68 L C 2.394 179.505 176.870 0.401 0.000 1.083 68 L CA 2.251 57.332 54.840 0.402 0.000 0.752 68 L CB -1.269 40.920 42.059 0.216 0.000 0.899 68 L HN 0.298 nan 8.230 nan 0.000 0.433 69 G N -1.059 107.877 108.800 0.228 0.000 2.476 69 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 69 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 69 G C 1.626 176.615 174.900 0.148 0.000 1.164 69 G CA 0.906 46.110 45.100 0.173 0.000 0.768 69 G HN 0.598 nan 8.290 nan 0.000 0.560 70 A N 0.093 122.967 122.820 0.089 0.000 1.933 70 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 70 A C 2.202 179.826 177.584 0.066 0.000 1.175 70 A CA 1.380 53.397 52.037 -0.032 0.000 0.628 70 A CB -0.518 18.439 19.000 -0.071 0.000 0.814 70 A HN 0.328 nan 8.150 nan 0.000 0.444 71 F N 0.624 120.695 119.950 0.202 0.000 2.146 71 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 71 F C 2.855 178.708 175.800 0.087 0.000 1.096 71 F CA 1.742 59.851 58.000 0.181 0.000 1.275 71 F CB -0.252 38.873 39.000 0.208 0.000 1.008 71 F HN 0.156 nan 8.300 nan 0.000 0.480 72 S N -0.391 115.554 115.700 0.408 0.000 2.359 72 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 72 S C 1.731 176.418 174.600 0.146 0.000 1.035 72 S CA 1.547 59.933 58.200 0.310 0.000 1.018 72 S CB -0.507 62.991 63.200 0.497 0.000 0.876 72 S HN 0.364 nan 8.310 nan 0.000 0.448 73 D N 1.170 121.632 120.400 0.103 0.000 2.133 73 D HA -0.100 4.539 4.640 -0.000 0.000 0.195 73 D C 2.036 178.359 176.300 0.038 0.000 0.997 73 D CA 1.480 55.482 54.000 0.004 0.000 0.840 73 D CB -0.761 39.928 40.800 -0.185 0.000 0.947 73 D HN 0.405 nan 8.370 nan 0.000 0.452 74 G N 0.140 108.985 108.800 0.075 0.000 2.408 74 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 74 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 74 G C 1.894 176.863 174.900 0.115 0.000 1.150 74 G CA 0.407 45.636 45.100 0.215 0.000 0.776 74 G HN 0.358 nan 8.290 nan 0.000 0.542 75 L N 0.604 121.829 121.223 0.003 0.000 2.191 75 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 75 L C 3.218 180.062 176.870 -0.044 0.000 1.103 75 L CA 0.819 55.593 54.840 -0.111 0.000 0.769 75 L CB -0.154 41.698 42.059 -0.344 0.000 0.908 75 L HN 0.323 nan 8.230 nan 0.000 0.438 76 A N -1.405 121.443 122.820 0.047 0.000 2.067 76 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 76 A C 0.648 178.118 177.584 -0.189 0.000 1.156 76 A CA 0.839 52.873 52.037 -0.004 0.000 0.683 76 A CB -0.437 18.618 19.000 0.091 0.000 0.808 76 A HN 0.493 nan 8.150 nan 0.000 0.455 77 H N -0.758 118.295 119.070 -0.028 0.000 2.591 77 H HA 0.402 4.958 4.556 -0.000 0.000 0.241 77 H C 0.934 176.253 175.328 -0.014 0.000 1.292 77 H CA -0.541 55.494 56.048 -0.022 0.000 1.022 77 H CB -0.142 29.600 29.762 -0.033 0.000 1.875 77 H HN 0.227 nan 8.280 nan 0.000 0.570 78 L N -0.292 120.951 121.223 0.032 0.000 2.081 78 L HA -0.192 4.147 4.340 -0.000 0.000 0.212 78 L C 1.037 177.894 176.870 -0.021 0.000 1.080 78 L CA 1.399 56.238 54.840 -0.003 0.000 0.754 78 L CB -0.021 42.015 42.059 -0.038 0.000 0.893 78 L HN 0.405 nan 8.230 nan 0.000 0.433 79 D N -0.464 119.931 120.400 -0.007 0.000 2.328 79 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 79 D C 0.347 176.646 176.300 -0.001 0.000 1.066 79 D CA 0.505 54.494 54.000 -0.019 0.000 0.861 79 D CB -0.058 40.767 40.800 0.043 0.000 0.912 79 D HN 0.259 nan 8.370 nan 0.000 0.521 80 N N 0.443 119.166 118.700 0.038 0.000 2.666 80 N HA 0.077 4.816 4.740 -0.000 0.000 0.253 80 N C 0.599 176.150 175.510 0.068 0.000 1.621 80 N CA -0.040 53.038 53.050 0.047 0.000 0.785 80 N CB 0.106 38.638 38.487 0.075 0.000 1.332 80 N HN -0.152 nan 8.380 nan 0.000 0.514 81 L N -0.253 121.006 121.223 0.060 0.000 2.179 81 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 81 L C 2.384 179.337 176.870 0.138 0.000 1.096 81 L CA 0.529 55.456 54.840 0.146 0.000 0.779 81 L CB -0.211 41.877 42.059 0.049 0.000 0.922 81 L HN 0.360 nan 8.230 nan 0.000 0.443 82 K N 0.932 121.337 120.400 0.008 0.000 1.985 82 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 82 K C 2.051 178.603 176.600 -0.079 0.000 1.047 82 K CA 1.737 57.979 56.287 -0.075 0.000 0.932 82 K CB -0.401 31.992 32.500 -0.178 0.000 0.716 82 K HN 0.341 nan 8.250 nan 0.000 0.439 83 G N 0.128 108.880 108.800 -0.081 0.000 2.418 83 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 83 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 83 G C 1.497 176.312 174.900 -0.141 0.000 1.158 83 G CA 1.456 46.496 45.100 -0.100 0.000 0.771 83 G HN 0.334 nan 8.290 nan 0.000 0.545 84 T N 0.739 115.193 114.554 -0.166 0.000 2.759 84 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 84 T C 1.651 176.037 174.700 -0.523 0.000 1.042 84 T CA 0.941 62.811 62.100 -0.382 0.000 1.140 84 T CB -0.269 68.332 68.868 -0.446 0.000 0.864 84 T HN 0.260 nan 8.240 nan 0.000 0.455 85 F N 0.649 120.481 119.950 -0.196 0.000 2.693 85 F HA 0.497 5.023 4.527 -0.000 0.000 0.303 85 F C 2.018 177.713 175.800 -0.175 0.000 1.097 85 F CA -0.534 57.342 58.000 -0.207 0.000 1.330 85 F CB -0.499 38.351 39.000 -0.249 0.000 1.067 85 F HN 0.073 nan 8.300 nan 0.000 0.565 86 A N 0.645 123.429 122.820 -0.060 0.000 1.869 86 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 86 A C 2.440 179.994 177.584 -0.050 0.000 1.203 86 A CA 2.988 54.990 52.037 -0.058 0.000 0.638 86 A CB -1.420 17.533 19.000 -0.079 0.000 0.831 86 A HN 0.411 nan 8.150 nan 0.000 0.450 87 T N -1.834 112.678 114.554 -0.070 0.000 2.867 87 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 87 T C 1.787 176.477 174.700 -0.018 0.000 1.057 87 T CA 1.406 63.476 62.100 -0.049 0.000 1.136 87 T CB -0.500 68.333 68.868 -0.059 0.000 0.874 87 T HN 0.279 nan 8.240 nan 0.000 0.466 88 L N 0.927 122.142 121.223 -0.013 0.000 2.201 88 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 88 L C 3.149 180.078 176.870 0.099 0.000 1.105 88 L CA 1.034 55.926 54.840 0.086 0.000 0.775 88 L CB -0.517 41.556 42.059 0.023 0.000 0.913 88 L HN 0.342 nan 8.230 nan 0.000 0.440 89 S N -0.293 115.400 115.700 -0.011 0.000 2.368 89 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 89 S C 1.916 176.470 174.600 -0.076 0.000 1.029 89 S CA 1.503 59.660 58.200 -0.071 0.000 0.988 89 S CB 0.036 63.197 63.200 -0.065 0.000 0.838 89 S HN 0.429 nan 8.310 nan 0.000 0.462 90 E N 0.545 120.711 120.200 -0.056 0.000 2.072 90 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 90 E C 2.084 178.637 176.600 -0.079 0.000 0.985 90 E CA 0.939 57.293 56.400 -0.076 0.000 0.801 90 E CB -0.257 29.412 29.700 -0.051 0.000 0.750 90 E HN 0.470 nan 8.360 nan 0.000 0.452 91 L N 0.099 121.299 121.223 -0.037 0.000 1.976 91 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 91 L C 2.022 178.818 176.870 -0.123 0.000 1.071 91 L CA 2.014 56.808 54.840 -0.076 0.000 0.746 91 L CB -0.373 41.655 42.059 -0.052 0.000 0.890 91 L HN 0.328 nan 8.230 nan 0.000 0.432 92 H N -1.534 117.491 119.070 -0.076 0.000 2.423 92 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 92 H C 2.249 177.581 175.328 0.006 0.000 1.075 92 H CA 1.848 57.893 56.048 -0.005 0.000 1.342 92 H CB -0.120 29.661 29.762 0.032 0.000 1.395 92 H HN 0.418 nan 8.280 nan 0.000 0.530 93 C N -0.343 118.921 119.300 -0.061 0.000 2.543 93 C HA 0.024 4.484 4.460 -0.000 0.000 0.289 93 C C 2.043 176.859 174.990 -0.290 0.000 1.368 93 C CA 0.244 59.040 59.018 -0.370 0.000 1.778 93 C CB -0.017 27.093 27.740 -1.050 0.000 2.155 93 C HN 0.550 nan 8.230 nan 0.000 0.529 94 D N 0.929 121.171 120.400 -0.262 0.000 2.234 94 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 94 D C 2.170 178.254 176.300 -0.361 0.000 0.962 94 D CA 1.005 54.875 54.000 -0.216 0.000 0.855 94 D CB -0.222 40.510 40.800 -0.113 0.000 0.951 94 D HN 0.383 nan 8.370 nan 0.000 0.500 95 K N 0.012 120.213 120.400 -0.331 0.000 2.225 95 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 95 K C 2.217 178.594 176.600 -0.371 0.000 1.047 95 K CA 0.138 56.248 56.287 -0.295 0.000 0.970 95 K CB -0.158 32.257 32.500 -0.141 0.000 0.939 95 K HN 0.155 nan 8.250 nan 0.000 0.472 96 L N -0.084 120.987 121.223 -0.253 0.000 2.270 96 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 96 L C -0.270 176.702 176.870 0.170 0.000 1.104 96 L CA 0.445 55.275 54.840 -0.017 0.000 0.804 96 L CB -0.643 41.379 42.059 -0.062 0.000 0.937 96 L HN 0.400 nan 8.230 nan 0.000 0.450 97 H N -1.913 117.291 119.070 0.223 0.000 2.756 97 H HA -0.102 4.453 4.556 -0.000 0.000 0.315 97 H C -0.441 175.086 175.328 0.331 0.000 1.210 97 H CA -0.177 56.051 56.048 0.300 0.000 1.150 97 H CB -2.155 27.748 29.762 0.235 0.000 1.463 97 H HN 0.022 nan 8.280 nan 0.000 0.427 98 V N 0.853 120.927 119.914 0.267 0.000 2.488 98 V HA 0.015 4.135 4.120 -0.000 0.000 0.277 98 V C 1.093 177.180 176.094 -0.013 0.000 1.046 98 V CA -0.351 61.949 62.300 0.000 0.000 0.986 98 V CB 1.390 33.100 31.823 -0.190 0.000 0.989 98 V HN 0.459 nan 8.190 nan 0.000 0.475 99 D N 6.747 127.104 120.400 -0.072 0.000 2.458 99 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 99 D C -1.537 174.441 176.300 -0.537 0.000 1.146 99 D CA -1.296 52.556 54.000 -0.247 0.000 0.877 99 D CB 2.020 42.731 40.800 -0.147 0.000 1.176 99 D HN 0.255 nan 8.370 nan 0.000 0.461 100 P HA -0.189 nan 4.420 nan 0.000 0.217 100 P C 1.000 178.026 177.300 -0.457 0.000 1.148 100 P CA 1.075 63.724 63.100 -0.751 0.000 0.828 100 P CB 0.251 31.837 31.700 -0.189 0.000 0.783 101 E N 0.163 120.200 120.200 -0.272 0.000 2.171 101 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 101 E C 1.653 178.187 176.600 -0.109 0.000 0.997 101 E CA 1.491 57.812 56.400 -0.131 0.000 0.810 101 E CB -1.032 28.610 29.700 -0.097 0.000 0.738 101 E HN 0.198 nan 8.360 nan 0.000 0.467 102 N N -0.488 118.109 118.700 -0.171 0.000 2.396 102 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 102 N C 1.179 176.716 175.510 0.044 0.000 1.028 102 N CA 0.788 53.799 53.050 -0.064 0.000 0.893 102 N CB -0.183 38.299 38.487 -0.008 0.000 0.967 102 N HN 0.230 nan 8.380 nan 0.000 0.440 103 F N 1.758 121.726 119.950 0.029 0.000 2.163 103 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 103 F C 2.387 178.207 175.800 0.034 0.000 1.094 103 F CA 0.574 58.584 58.000 0.016 0.000 1.290 103 F CB -0.767 38.220 39.000 -0.023 0.000 1.017 103 F HN -0.089 nan 8.300 nan 0.000 0.483 104 R N 0.218 120.831 120.500 0.189 0.000 2.081 104 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 104 R C 2.278 178.627 176.300 0.082 0.000 1.131 104 R CA 1.078 57.250 56.100 0.121 0.000 0.960 104 R CB -0.723 29.620 30.300 0.072 0.000 0.856 104 R HN 0.267 nan 8.270 nan 0.000 0.436 105 L N 0.086 121.315 121.223 0.010 0.000 1.989 105 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 105 L C 2.311 179.206 176.870 0.043 0.000 1.071 105 L CA 0.990 55.779 54.840 -0.085 0.000 0.749 105 L CB -0.594 41.228 42.059 -0.396 0.000 0.890 105 L HN 0.202 nan 8.230 nan 0.000 0.431 106 L N 0.496 121.782 121.223 0.104 0.000 2.042 106 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 106 L C 2.345 179.311 176.870 0.161 0.000 1.076 106 L CA 2.188 57.127 54.840 0.166 0.000 0.749 106 L CB -1.169 41.035 42.059 0.242 0.000 0.893 106 L HN 0.181 nan 8.230 nan 0.000 0.432 107 G N -0.967 107.956 108.800 0.204 0.000 2.421 107 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 107 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 107 G C 1.452 176.409 174.900 0.094 0.000 1.171 107 G CA 0.832 46.040 45.100 0.179 0.000 0.775 107 G HN 0.450 nan 8.290 nan 0.000 0.543 108 N N 0.158 118.921 118.700 0.104 0.000 2.309 108 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 108 N C 2.273 177.829 175.510 0.077 0.000 1.018 108 N CA 0.723 53.831 53.050 0.095 0.000 0.876 108 N CB -0.217 38.333 38.487 0.105 0.000 0.972 108 N HN 0.206 nan 8.380 nan 0.000 0.434 109 V N 1.267 121.234 119.914 0.090 0.000 2.358 109 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 109 V C 2.380 178.468 176.094 -0.009 0.000 1.047 109 V CA 0.911 63.253 62.300 0.070 0.000 1.035 109 V CB -0.444 31.445 31.823 0.110 0.000 0.658 109 V HN 0.306 nan 8.190 nan 0.000 0.452 110 L N -0.124 121.074 121.223 -0.041 0.000 2.012 110 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 110 L C 2.491 179.279 176.870 -0.136 0.000 1.073 110 L CA 1.760 56.525 54.840 -0.126 0.000 0.748 110 L CB -0.227 41.669 42.059 -0.271 0.000 0.891 110 L HN 0.198 nan 8.230 nan 0.000 0.431 111 V N -0.789 119.074 119.914 -0.084 0.000 2.332 111 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 111 V C 2.612 178.557 176.094 -0.249 0.000 1.055 111 V CA 2.005 64.236 62.300 -0.114 0.000 1.038 111 V CB -0.634 31.233 31.823 0.074 0.000 0.651 111 V HN 0.609 nan 8.190 nan 0.000 0.450 112 C N -0.896 118.331 119.300 -0.120 0.000 2.429 112 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 112 C C 2.745 177.654 174.990 -0.135 0.000 1.262 112 C CA 0.855 59.805 59.018 -0.113 0.000 1.733 112 C CB -0.766 26.946 27.740 -0.046 0.000 2.010 112 C HN 0.448 nan 8.230 nan 0.000 0.483 113 V N 1.020 120.865 119.914 -0.115 0.000 2.287 113 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 113 V C 2.326 178.339 176.094 -0.134 0.000 1.053 113 V CA 1.957 64.208 62.300 -0.081 0.000 1.027 113 V CB -0.629 31.141 31.823 -0.088 0.000 0.646 113 V HN 0.551 nan 8.190 nan 0.000 0.447 114 L N 0.023 121.089 121.223 -0.262 0.000 2.046 114 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 114 L C 2.722 179.347 176.870 -0.407 0.000 1.077 114 L CA 1.647 56.320 54.840 -0.278 0.000 0.747 114 L CB -0.831 40.923 42.059 -0.509 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.178 121.187 122.820 -0.759 0.000 1.933 115 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 115 A C 2.227 179.786 177.584 -0.043 0.000 1.175 115 A CA 1.700 53.474 52.037 -0.440 0.000 0.628 115 A CB -0.945 17.880 19.000 -0.291 0.000 0.814 115 A HN 0.546 nan 8.150 nan 0.000 0.444 116 H N -2.351 116.627 119.070 -0.154 0.000 2.389 116 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 116 H C 2.157 177.427 175.328 -0.097 0.000 1.081 116 H CA 1.757 57.748 56.048 -0.095 0.000 1.345 116 H CB 0.012 29.720 29.762 -0.091 0.000 1.393 116 H HN 0.742 nan 8.280 nan 0.000 0.520 117 H N -0.569 118.311 119.070 -0.318 0.000 2.372 117 H HA -0.053 4.502 4.556 -0.000 0.000 0.301 117 H C 1.520 176.539 175.328 -0.516 0.000 1.065 117 H CA 1.757 57.487 56.048 -0.530 0.000 1.364 117 H CB -0.214 29.145 29.762 -0.672 0.000 1.406 117 H HN 0.243 nan 8.280 nan 0.000 0.521 118 F N 0.206 120.110 119.950 -0.078 0.000 2.743 118 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 118 F C 1.964 177.763 175.800 -0.001 0.000 1.131 118 F CA 0.413 58.390 58.000 -0.039 0.000 1.426 118 F CB -0.028 39.065 39.000 0.154 0.000 1.116 118 F HN 0.491 nan 8.300 nan 0.000 0.583 119 G N 1.736 110.618 108.800 0.136 0.000 2.574 119 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.282 119 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.282 119 G C 1.133 176.142 174.900 0.182 0.000 1.257 119 G CA 0.507 45.680 45.100 0.121 0.000 0.956 119 G HN 0.461 nan 8.290 nan 0.000 0.560 120 K N 0.624 121.099 120.400 0.125 0.000 2.362 120 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 120 K C 1.986 178.664 176.600 0.129 0.000 1.045 120 K CA 2.101 58.457 56.287 0.116 0.000 0.936 120 K CB -0.085 32.459 32.500 0.073 0.000 0.747 120 K HN 0.618 nan 8.250 nan 0.000 0.467 121 E N 0.459 120.759 120.200 0.166 0.000 2.268 121 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 121 E C -0.283 176.407 176.600 0.150 0.000 0.995 121 E CA 0.261 56.751 56.400 0.149 0.000 0.836 121 E CB 0.043 29.865 29.700 0.203 0.000 0.763 121 E HN 0.373 nan 8.360 nan 0.000 0.491 122 F N 2.526 122.533 119.950 0.095 0.000 2.573 122 F HA 0.093 4.620 4.527 -0.000 0.000 0.349 122 F C 0.248 176.091 175.800 0.071 0.000 1.213 122 F CA -0.375 57.672 58.000 0.080 0.000 1.300 122 F CB -0.340 38.729 39.000 0.115 0.000 1.661 122 F HN -0.172 nan 8.300 nan 0.000 0.616 123 T N 1.295 115.788 114.554 -0.102 0.000 2.795 123 T HA 0.119 4.468 4.350 -0.000 0.000 0.314 123 T C -1.609 173.019 174.700 -0.119 0.000 1.069 123 T CA -1.242 60.819 62.100 -0.066 0.000 1.071 123 T CB 0.926 69.758 68.868 -0.060 0.000 0.988 123 T HN 0.175 nan 8.240 nan 0.000 0.543 124 P HA -0.021 nan 4.420 nan 0.000 0.215 124 P C -1.220 176.043 177.300 -0.061 0.000 1.153 124 P CA 1.138 64.225 63.100 -0.022 0.000 0.853 124 P CB -0.929 30.776 31.700 0.009 0.000 0.788 125 P HA -0.041 nan 4.420 nan 0.000 0.220 125 P C 1.607 178.836 177.300 -0.117 0.000 1.152 125 P CA 1.016 64.073 63.100 -0.071 0.000 0.812 125 P CB -0.287 31.381 31.700 -0.054 0.000 0.792 126 V N 0.753 120.552 119.914 -0.191 0.000 2.427 126 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 126 V C 2.982 178.885 176.094 -0.319 0.000 1.051 126 V CA 1.819 63.963 62.300 -0.261 0.000 1.048 126 V CB -1.164 30.431 31.823 -0.380 0.000 0.666 126 V HN 0.178 nan 8.190 nan 0.000 0.456 127 Q N -0.072 119.476 119.800 -0.420 0.000 2.083 127 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 127 Q C 2.302 178.332 176.000 0.049 0.000 0.969 127 Q CA 1.694 57.392 55.803 -0.176 0.000 0.838 127 Q CB -0.236 28.528 28.738 0.043 0.000 0.900 127 Q HN 0.600 nan 8.270 nan 0.000 0.436 128 A N 0.977 123.796 122.820 -0.002 0.000 1.948 128 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 128 A C 2.261 179.848 177.584 0.005 0.000 1.177 128 A CA 1.876 53.923 52.037 0.018 0.000 0.636 128 A CB -0.919 18.079 19.000 -0.004 0.000 0.815 128 A HN 0.567 nan 8.150 nan 0.000 0.449 129 A N -1.729 121.065 122.820 -0.043 0.000 1.873 129 A HA -0.054 4.265 4.320 -0.000 0.000 0.215 129 A C 2.081 179.593 177.584 -0.120 0.000 1.186 129 A CA 1.503 53.476 52.037 -0.108 0.000 0.616 129 A CB -0.768 18.119 19.000 -0.189 0.000 0.823 129 A HN 0.552 nan 8.150 nan 0.000 0.442 130 Y N 0.371 120.667 120.300 -0.006 0.000 2.352 130 Y HA -0.169 4.380 4.550 -0.000 0.000 0.292 130 Y C 2.753 178.699 175.900 0.077 0.000 1.136 130 Y CA 1.600 59.738 58.100 0.062 0.000 1.227 130 Y CB -0.006 38.573 38.460 0.198 0.000 0.991 130 Y HN 0.335 nan 8.280 nan 0.000 0.545 131 Q N 0.268 120.186 119.800 0.197 0.000 2.119 131 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 131 Q C 2.000 178.052 176.000 0.085 0.000 0.972 131 Q CA 1.196 57.086 55.803 0.145 0.000 0.847 131 Q CB -0.237 28.571 28.738 0.117 0.000 0.903 131 Q HN 0.492 nan 8.270 nan 0.000 0.433 132 K N 0.064 120.489 120.400 0.041 0.000 2.097 132 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 132 K C 2.178 178.778 176.600 0.000 0.000 1.049 132 K CA 1.155 57.447 56.287 0.008 0.000 0.933 132 K CB 0.026 32.513 32.500 -0.021 0.000 0.717 132 K HN -0.005 nan 8.250 nan 0.000 0.442 133 V N 1.268 121.179 119.914 -0.004 0.000 2.307 133 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 133 V C 2.359 178.495 176.094 0.070 0.000 1.045 133 V CA 1.800 64.098 62.300 -0.003 0.000 1.024 133 V CB -0.489 31.302 31.823 -0.053 0.000 0.651 133 V HN 0.238 nan 8.190 nan 0.000 0.449 134 V N -0.753 119.247 119.914 0.143 0.000 2.667 134 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 134 V C 2.440 178.599 176.094 0.107 0.000 1.065 134 V CA 1.680 64.103 62.300 0.205 0.000 1.083 134 V CB -1.138 30.816 31.823 0.218 0.000 0.692 134 V HN 0.361 nan 8.190 nan 0.000 0.468 135 A N 1.541 124.403 122.820 0.070 0.000 1.877 135 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 135 A C 2.406 179.988 177.584 -0.004 0.000 1.186 135 A CA 1.941 54.003 52.037 0.042 0.000 0.620 135 A CB -1.521 17.501 19.000 0.037 0.000 0.822 135 A HN 0.690 nan 8.150 nan 0.000 0.443 136 G N -0.603 108.178 108.800 -0.032 0.000 2.418 136 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 136 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 136 G C 1.517 176.297 174.900 -0.199 0.000 1.158 136 G CA 1.262 46.311 45.100 -0.084 0.000 0.771 136 G HN 0.311 nan 8.290 nan 0.000 0.545 137 V N 1.528 121.279 119.914 -0.271 0.000 2.307 137 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 137 V C 3.337 179.077 176.094 -0.589 0.000 1.045 137 V CA 2.011 63.914 62.300 -0.661 0.000 1.024 137 V CB -0.876 30.563 31.823 -0.640 0.000 0.651 137 V HN 0.479 nan 8.190 nan 0.000 0.449 138 A N 0.514 123.185 122.820 -0.248 0.000 1.883 138 A HA -0.341 3.979 4.320 -0.000 0.000 0.217 138 A C 2.067 179.638 177.584 -0.022 0.000 1.186 138 A CA 2.578 54.570 52.037 -0.074 0.000 0.624 138 A CB -1.003 18.060 19.000 0.105 0.000 0.822 138 A HN 0.666 nan 8.150 nan 0.000 0.444 139 N N -0.100 118.595 118.700 -0.008 0.000 2.069 139 N HA -0.115 4.624 4.740 -0.000 0.000 0.191 139 N C 1.760 177.285 175.510 0.025 0.000 1.031 139 N CA 2.196 55.299 53.050 0.088 0.000 0.852 139 N CB -0.336 38.196 38.487 0.075 0.000 1.018 139 N HN 0.379 nan 8.380 nan 0.000 0.423 140 A N 0.643 123.376 122.820 -0.145 0.000 1.877 140 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 140 A C 2.296 179.751 177.584 -0.214 0.000 1.186 140 A CA 0.975 52.911 52.037 -0.169 0.000 0.620 140 A CB -0.954 17.887 19.000 -0.266 0.000 0.822 140 A HN 0.440 nan 8.150 nan 0.000 0.443 141 L N -0.908 120.046 121.223 -0.448 0.000 2.187 141 L HA -0.180 4.159 4.340 -0.000 0.000 0.213 141 L C 2.508 179.220 176.870 -0.264 0.000 1.100 141 L CA 1.197 55.721 54.840 -0.526 0.000 0.765 141 L CB -0.286 41.082 42.059 -1.152 0.000 0.904 141 L HN 0.459 nan 8.230 nan 0.000 0.437 142 A N -2.310 120.487 122.820 -0.038 0.000 2.307 142 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 142 A C 1.648 179.002 177.584 -0.384 0.000 1.228 142 A CA 0.207 52.323 52.037 0.131 0.000 0.857 142 A CB -0.655 18.582 19.000 0.395 0.000 0.897 142 A HN 0.533 nan 8.150 nan 0.000 0.495 143 H N 0.767 119.576 119.070 -0.435 0.000 2.422 143 H HA -0.048 4.508 4.556 -0.000 0.000 0.298 143 H C 1.586 176.707 175.328 -0.345 0.000 1.098 143 H CA 1.853 57.604 56.048 -0.496 0.000 1.315 143 H CB 0.172 29.828 29.762 -0.176 0.000 1.382 143 H HN 0.247 nan 8.280 nan 0.000 0.523 144 K N -0.185 120.050 120.400 -0.276 0.000 2.555 144 K HA -0.105 4.215 4.320 -0.000 0.000 0.193 144 K C 0.682 177.110 176.600 -0.286 0.000 1.032 144 K CA 0.552 56.677 56.287 -0.270 0.000 1.004 144 K CB 0.106 32.447 32.500 -0.265 0.000 0.804 144 K HN 0.483 nan 8.250 nan 0.000 0.496 145 Y N -0.247 119.948 120.300 -0.175 0.000 2.479 145 Y HA 0.070 4.620 4.550 -0.000 0.000 0.283 145 Y C 1.221 177.133 175.900 0.020 0.000 1.109 145 Y CA -0.242 57.833 58.100 -0.042 0.000 1.239 145 Y CB -0.242 38.232 38.460 0.023 0.000 1.108 145 Y HN 0.125 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.073 119.070 0.005 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 146 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496