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 1lp9_1_F DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRS KVAVTGGKVT LScHQTNNHD YMYWYRQDTG HGLRLIHYSY DATA SEQUENCE VADSTEKGDI PDXGYKASRP SQENFSLILE LASLSQTAVY FcASSDWVSY DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY ALSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.517 176.600 -0.139 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 A N -0.251 122.409 122.820 -0.266 0.000 2.566 2 A HA 0.601 4.906 4.320 -0.025 0.000 0.245 2 A C 0.635 178.095 177.584 -0.205 0.000 1.056 2 A CA 1.059 52.840 52.037 -0.426 0.000 0.757 2 A CB -0.935 17.427 19.000 -1.063 0.000 0.979 2 A HN 2.166 nan 8.150 nan 0.000 0.508 3 A N 2.222 124.951 122.820 -0.151 0.000 2.515 3 A HA 0.772 5.077 4.320 -0.025 0.000 0.296 3 A C -0.937 176.631 177.584 -0.027 0.000 1.094 3 A CA -0.511 51.507 52.037 -0.031 0.000 0.718 3 A CB 1.730 20.721 19.000 -0.015 0.000 1.307 3 A HN 1.386 nan 8.150 nan 0.000 0.408 4 V N 1.111 121.049 119.914 0.040 0.000 2.733 4 V HA 0.670 4.776 4.120 -0.025 0.000 0.306 4 V C -0.200 175.938 176.094 0.073 0.000 1.084 4 V CA -0.176 62.148 62.300 0.041 0.000 0.905 4 V CB 2.188 34.048 31.823 0.063 0.000 1.010 4 V HN 1.235 nan 8.190 nan 0.000 0.424 5 T N 1.876 116.480 114.554 0.083 0.000 2.885 5 T HA 0.829 5.164 4.350 -0.025 0.000 0.285 5 T C -0.775 173.989 174.700 0.108 0.000 1.019 5 T CA -0.795 61.366 62.100 0.101 0.000 1.010 5 T CB 2.289 71.227 68.868 0.116 0.000 1.022 5 T HN 0.592 nan 8.240 nan 0.000 0.466 6 Q N 0.602 120.461 119.800 0.099 0.000 2.451 6 Q HA 0.720 5.045 4.340 -0.025 0.000 0.281 6 Q C -1.146 174.910 176.000 0.094 0.000 1.099 6 Q CA -1.071 54.806 55.803 0.124 0.000 0.806 6 Q CB 2.480 31.300 28.738 0.137 0.000 1.419 6 Q HN 1.005 nan 8.270 nan 0.000 0.427 7 S N 0.151 115.915 115.700 0.106 0.000 2.535 7 S HA 0.648 5.103 4.470 -0.025 0.000 0.272 7 S C -3.001 171.625 174.600 0.044 0.000 1.149 7 S CA -1.235 56.996 58.200 0.053 0.000 0.888 7 S CB 1.817 65.038 63.200 0.036 0.000 1.110 7 S HN 0.262 nan 8.310 nan 0.000 0.463 8 P HA 0.479 nan 4.420 nan 0.000 0.277 8 P C 0.452 177.732 177.300 -0.033 0.000 1.271 8 P CA -0.693 62.398 63.100 -0.015 0.000 0.795 8 P CB 0.597 32.280 31.700 -0.028 0.000 1.101 9 R N -0.698 119.760 120.500 -0.070 0.000 2.161 9 R HA 0.118 4.443 4.340 -0.025 0.000 0.213 9 R C 0.892 177.075 176.300 -0.195 0.000 1.055 9 R CA 0.861 56.886 56.100 -0.124 0.000 0.996 9 R CB -0.436 29.776 30.300 -0.148 0.000 0.901 9 R HN 0.538 nan 8.270 nan 0.000 0.456 10 S N 0.220 115.810 115.700 -0.184 0.000 2.546 10 S HA 0.567 5.023 4.470 -0.025 0.000 0.274 10 S C -1.595 172.987 174.600 -0.032 0.000 1.121 10 S CA -0.750 57.343 58.200 -0.178 0.000 0.887 10 S CB 1.889 64.936 63.200 -0.255 0.000 1.094 10 S HN 0.031 nan 8.310 nan 0.000 0.474 11 K N 2.564 122.997 120.400 0.055 0.000 2.550 11 K HA 0.628 4.933 4.320 -0.025 0.000 0.252 11 K C -2.153 174.507 176.600 0.100 0.000 0.943 11 K CA -0.532 55.787 56.287 0.053 0.000 0.806 11 K CB 1.818 34.317 32.500 -0.001 0.000 1.289 11 K HN 0.469 nan 8.250 nan 0.000 0.435 12 V N 3.308 123.233 119.914 0.019 0.000 2.384 12 V HA 0.888 4.993 4.120 -0.025 0.000 0.287 12 V C -0.299 175.801 176.094 0.010 0.000 1.020 12 V CA -0.347 61.939 62.300 -0.022 0.000 0.850 12 V CB 0.926 32.692 31.823 -0.095 0.000 0.987 12 V HN 0.923 nan 8.190 nan 0.000 0.436 13 A N 4.659 127.495 122.820 0.025 0.000 2.435 13 A HA 0.977 5.282 4.320 -0.025 0.000 0.296 13 A C -0.946 176.667 177.584 0.047 0.000 1.147 13 A CA -0.648 51.406 52.037 0.028 0.000 0.775 13 A CB 2.028 21.033 19.000 0.009 0.000 1.340 13 A HN 0.591 nan 8.150 nan 0.000 0.427 14 V N 0.587 120.527 119.914 0.043 0.000 2.769 14 V HA 0.531 4.637 4.120 -0.025 0.000 0.312 14 V C 0.633 176.748 176.094 0.035 0.000 1.058 14 V CA -0.260 62.071 62.300 0.053 0.000 0.952 14 V CB 1.732 33.588 31.823 0.055 0.000 1.019 14 V HN 1.112 nan 8.190 nan 0.000 0.445 15 T N 0.439 115.018 114.554 0.041 0.000 2.934 15 T HA 0.393 4.728 4.350 -0.025 0.000 0.306 15 T C 1.315 176.022 174.700 0.012 0.000 1.042 15 T CA 0.539 62.655 62.100 0.026 0.000 1.145 15 T CB 0.617 69.505 68.868 0.034 0.000 0.982 15 T HN 1.991 nan 8.240 nan 0.000 0.544 16 G N 2.087 110.885 108.800 -0.003 0.000 2.253 16 G HA2 -0.129 3.816 3.960 -0.025 0.000 0.251 16 G HA3 -0.129 3.816 3.960 -0.025 0.000 0.251 16 G C 0.527 175.419 174.900 -0.014 0.000 0.998 16 G CA 0.078 45.172 45.100 -0.009 0.000 0.621 16 G HN 1.364 nan 8.290 nan 0.000 0.524 17 G N -0.015 108.779 108.800 -0.010 0.000 2.569 17 G HA2 0.472 4.417 3.960 -0.025 0.000 0.249 17 G HA3 0.472 4.417 3.960 -0.025 0.000 0.249 17 G C -0.070 174.811 174.900 -0.032 0.000 1.216 17 G CA 0.327 45.419 45.100 -0.014 0.000 0.845 17 G HN 0.524 nan 8.290 nan 0.000 0.568 18 K N 0.243 120.623 120.400 -0.035 0.000 2.211 18 K HA 0.499 4.805 4.320 -0.025 0.000 0.275 18 K C -0.960 175.604 176.600 -0.060 0.000 1.024 18 K CA -0.485 55.771 56.287 -0.051 0.000 0.887 18 K CB 1.191 33.664 32.500 -0.044 0.000 1.084 18 K HN 0.183 nan 8.250 nan 0.000 0.463 19 V N 3.150 123.011 119.914 -0.088 0.000 2.540 19 V HA 0.367 4.472 4.120 -0.025 0.000 0.302 19 V C -0.647 175.360 176.094 -0.144 0.000 1.035 19 V CA -0.770 61.465 62.300 -0.108 0.000 0.873 19 V CB 2.084 33.830 31.823 -0.128 0.000 0.992 19 V HN 0.841 nan 8.190 nan 0.000 0.428 20 T N 6.016 120.488 114.554 -0.136 0.000 2.840 20 T HA 0.624 4.959 4.350 -0.025 0.000 0.287 20 T C -0.608 173.992 174.700 -0.168 0.000 0.991 20 T CA -0.344 61.661 62.100 -0.159 0.000 0.964 20 T CB 0.935 69.742 68.868 -0.102 0.000 0.954 20 T HN 0.366 nan 8.240 nan 0.000 0.438 21 L N 2.534 123.598 121.223 -0.266 0.000 2.317 21 L HA 0.655 4.980 4.340 -0.025 0.000 0.281 21 L C 0.219 177.061 176.870 -0.045 0.000 1.024 21 L CA -0.755 53.948 54.840 -0.228 0.000 0.810 21 L CB 1.704 43.456 42.059 -0.513 0.000 1.240 21 L HN 0.556 nan 8.230 nan 0.000 0.427 22 S N 1.136 116.928 115.700 0.153 0.000 2.568 22 S HA 0.602 5.058 4.470 -0.025 0.000 0.302 22 S C -0.962 173.867 174.600 0.381 0.000 1.082 22 S CA -0.586 57.770 58.200 0.260 0.000 1.009 22 S CB 2.203 65.484 63.200 0.136 0.000 1.069 22 S HN 0.724 nan 8.310 nan 0.000 0.500 23 c N 3.252 122.058 118.600 0.344 0.000 2.686 23 c HA 0.661 5.216 4.570 -0.025 0.000 0.318 23 c C -1.262 172.950 174.090 0.203 0.000 1.160 23 c CA -0.408 56.032 56.329 0.186 0.000 1.396 23 c CB 0.844 43.311 42.510 -0.072 0.000 1.924 23 c HN 1.053 nan 8.230 nan 0.000 0.471 24 H N 4.918 124.017 119.070 0.047 0.000 2.717 24 H HA 0.559 5.099 4.556 -0.027 0.000 0.366 24 H C -1.705 173.625 175.328 0.004 0.000 1.132 24 H CA -0.087 55.980 56.048 0.032 0.000 1.180 24 H CB 2.190 31.970 29.762 0.030 0.000 1.678 24 H HN 0.838 nan 8.280 nan 0.000 0.537 25 Q N 3.717 123.195 119.800 -0.535 0.000 2.281 25 Q HA 0.178 4.503 4.340 -0.025 0.000 0.263 25 Q C -1.321 174.402 176.000 -0.462 0.000 0.989 25 Q CA -0.533 55.048 55.803 -0.370 0.000 0.852 25 Q CB 1.845 30.470 28.738 -0.189 0.000 1.337 25 Q HN 0.802 nan 8.270 nan 0.000 0.418 26 T N 2.526 116.869 114.554 -0.351 0.000 3.215 26 T HA 0.192 4.527 4.350 -0.025 0.000 0.271 26 T C 0.533 175.082 174.700 -0.250 0.000 1.012 26 T CA -0.273 61.672 62.100 -0.259 0.000 0.899 26 T CB -0.006 68.773 68.868 -0.147 0.000 1.089 26 T HN 0.452 nan 8.240 nan 0.000 0.552 27 N N 2.408 120.886 118.700 -0.371 0.000 2.461 27 N HA 0.010 4.735 4.740 -0.025 0.000 0.188 27 N C 0.634 175.894 175.510 -0.417 0.000 1.134 27 N CA 0.093 52.819 53.050 -0.540 0.000 0.878 27 N CB -0.151 37.661 38.487 -1.125 0.000 0.972 27 N HN 0.365 nan 8.380 nan 0.000 0.456 28 N N 0.771 119.334 118.700 -0.229 0.000 2.780 28 N HA -0.210 4.515 4.740 -0.025 0.000 0.248 28 N C -1.318 174.233 175.510 0.069 0.000 1.102 28 N CA 0.541 53.548 53.050 -0.071 0.000 0.697 28 N CB -2.131 36.341 38.487 -0.025 0.000 1.028 28 N HN 0.527 nan 8.380 nan 0.000 0.554 29 H N -0.650 118.391 119.070 -0.048 0.000 2.489 29 H HA 0.168 4.707 4.556 -0.029 0.000 0.322 29 H C 0.246 175.541 175.328 -0.055 0.000 1.091 29 H CA -1.017 55.029 56.048 -0.003 0.000 1.291 29 H CB 1.107 30.877 29.762 0.014 0.000 1.436 29 H HN 0.141 nan 8.280 nan 0.000 0.480 30 D N 2.037 122.470 120.400 0.056 0.000 2.289 30 D HA -0.049 4.576 4.640 -0.025 0.000 0.207 30 D C -0.376 175.684 176.300 -0.400 0.000 0.966 30 D CA 0.925 54.799 54.000 -0.210 0.000 0.868 30 D CB 0.329 40.936 40.800 -0.321 0.000 0.943 30 D HN 0.434 nan 8.370 nan 0.000 0.514 31 Y N 0.150 120.401 120.300 -0.081 0.000 2.328 31 Y HA 0.480 5.024 4.550 -0.010 0.000 0.337 31 Y C 0.536 176.202 175.900 -0.390 0.000 1.008 31 Y CA -0.412 57.543 58.100 -0.241 0.000 1.129 31 Y CB 1.046 39.436 38.460 -0.116 0.000 1.185 31 Y HN -0.369 nan 8.280 nan 0.000 0.476 32 M N 3.510 122.750 119.600 -0.600 0.000 2.550 32 M HA 0.552 5.018 4.480 -0.025 0.000 0.292 32 M C -1.757 174.140 176.300 -0.673 0.000 1.221 32 M CA -0.844 54.135 55.300 -0.535 0.000 0.873 32 M CB 2.840 35.186 32.600 -0.423 0.000 1.727 32 M HN 0.533 nan 8.290 nan 0.000 0.459 33 Y N -0.870 119.484 120.300 0.090 0.000 2.534 33 Y HA 0.502 5.041 4.550 -0.018 0.000 0.345 33 Y C -1.575 174.337 175.900 0.021 0.000 1.031 33 Y CA -0.858 57.330 58.100 0.146 0.000 1.022 33 Y CB 1.489 39.939 38.460 -0.017 0.000 1.292 33 Y HN 0.644 nan 8.280 nan 0.000 0.459 34 W N 2.363 123.809 121.300 0.243 0.000 2.471 34 W HA 0.644 5.288 4.660 -0.027 0.000 0.318 34 W C -1.408 175.093 176.519 -0.029 0.000 1.034 34 W CA -0.589 56.833 57.345 0.128 0.000 1.224 34 W CB 1.254 30.717 29.460 0.004 0.000 1.335 34 W HN 0.401 nan 8.180 nan 0.000 0.452 35 Y N 1.992 122.598 120.300 0.510 0.000 2.562 35 Y HA 0.593 5.128 4.550 -0.025 0.000 0.343 35 Y C 0.223 176.296 175.900 0.288 0.000 1.025 35 Y CA -1.499 56.811 58.100 0.349 0.000 1.082 35 Y CB 1.871 40.538 38.460 0.344 0.000 1.264 35 Y HN 0.332 nan 8.280 nan 0.000 0.478 36 R N 1.358 122.023 120.500 0.275 0.000 2.670 36 R HA 0.590 4.915 4.340 -0.025 0.000 0.289 36 R C -1.454 174.887 176.300 0.069 0.000 0.965 36 R CA -1.004 55.090 56.100 -0.010 0.000 0.899 36 R CB 2.112 32.227 30.300 -0.309 0.000 1.173 36 R HN 0.719 nan 8.270 nan 0.000 0.456 37 Q N 2.113 121.934 119.800 0.035 0.000 2.337 37 Q HA 0.258 4.583 4.340 -0.025 0.000 0.266 37 Q C -1.401 174.601 176.000 0.004 0.000 1.023 37 Q CA -0.736 55.108 55.803 0.068 0.000 0.829 37 Q CB 2.041 30.888 28.738 0.181 0.000 1.306 37 Q HN 0.708 nan 8.270 nan 0.000 0.449 38 D N 3.027 123.443 120.400 0.026 0.000 2.492 38 D HA 0.165 4.790 4.640 -0.025 0.000 0.248 38 D C -0.621 175.706 176.300 0.046 0.000 1.101 38 D CA -0.201 53.816 54.000 0.029 0.000 0.840 38 D CB 1.899 42.724 40.800 0.042 0.000 1.209 38 D HN 0.742 nan 8.370 nan 0.000 0.524 39 T N 1.449 116.020 114.554 0.029 0.000 3.795 39 T HA -0.172 4.163 4.350 -0.025 0.000 0.370 39 T C 1.108 175.782 174.700 -0.042 0.000 0.761 39 T CA 0.951 63.064 62.100 0.022 0.000 1.923 39 T CB -1.303 67.602 68.868 0.062 0.000 1.795 39 T HN 0.985 nan 8.240 nan 0.000 0.762 40 G N 0.081 108.825 108.800 -0.092 0.000 2.168 40 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.257 40 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.257 40 G C -0.131 174.503 174.900 -0.443 0.000 0.997 40 G CA 0.620 45.577 45.100 -0.238 0.000 0.708 40 G HN 0.904 nan 8.290 nan 0.000 0.520 41 H N -0.564 118.496 119.070 -0.018 0.000 2.895 41 H HA 0.600 5.141 4.556 -0.025 0.000 0.373 41 H C 0.671 175.983 175.328 -0.027 0.000 1.174 41 H CA 0.312 56.340 56.048 -0.032 0.000 1.144 41 H CB 1.541 31.289 29.762 -0.023 0.000 1.793 41 H HN 1.451 nan 8.280 nan 0.000 0.551 42 G N 0.493 109.359 108.800 0.111 0.000 2.755 42 G HA2 -0.075 3.870 3.960 -0.025 0.000 0.686 42 G HA3 -0.075 3.870 3.960 -0.025 0.000 0.686 42 G C -1.511 173.394 174.900 0.007 0.000 1.427 42 G CA -0.551 44.578 45.100 0.048 0.000 0.873 42 G HN 0.503 nan 8.290 nan 0.000 0.580 43 L N 0.961 122.194 121.223 0.016 0.000 2.549 43 L HA 0.506 4.832 4.340 -0.025 0.000 0.260 43 L C 0.241 177.238 176.870 0.211 0.000 1.109 43 L CA -0.373 54.484 54.840 0.028 0.000 0.900 43 L CB 1.083 43.014 42.059 -0.214 0.000 1.119 43 L HN 0.696 nan 8.230 nan 0.000 0.471 44 R N 2.416 123.077 120.500 0.269 0.000 2.265 44 R HA 0.540 4.865 4.340 -0.025 0.000 0.319 44 R C -0.727 175.744 176.300 0.286 0.000 1.006 44 R CA -1.091 55.158 56.100 0.249 0.000 0.880 44 R CB 1.814 32.193 30.300 0.131 0.000 1.077 44 R HN 0.326 nan 8.270 nan 0.000 0.454 45 L N 4.636 125.972 121.223 0.188 0.000 2.418 45 L HA 0.126 4.451 4.340 -0.025 0.000 0.274 45 L C 0.519 177.362 176.870 -0.045 0.000 1.135 45 L CA 0.709 55.491 54.840 -0.097 0.000 0.870 45 L CB 0.441 42.437 42.059 -0.105 0.000 1.154 45 L HN 0.707 nan 8.230 nan 0.000 0.462 46 I N 3.648 124.169 120.570 -0.082 0.000 2.681 46 I HA 0.121 4.277 4.170 -0.025 0.000 0.247 46 I C 0.318 176.241 176.117 -0.323 0.000 1.091 46 I CA 0.070 61.245 61.300 -0.209 0.000 1.442 46 I CB -0.060 37.747 38.000 -0.322 0.000 1.219 46 I HN 0.522 nan 8.210 nan 0.000 0.451 47 H N -1.047 118.127 119.070 0.174 0.000 3.016 47 H HA 0.459 5.001 4.556 -0.023 0.000 0.362 47 H C -1.601 174.019 175.328 0.485 0.000 1.233 47 H CA -0.607 55.603 56.048 0.269 0.000 1.124 47 H CB 2.282 32.161 29.762 0.195 0.000 1.850 47 H HN 0.024 nan 8.280 nan 0.000 0.549 48 Y N -1.297 119.267 120.300 0.440 0.000 2.689 48 Y HA 0.672 5.206 4.550 -0.026 0.000 0.333 48 Y C -0.931 174.979 175.900 0.018 0.000 1.190 48 Y CA -1.069 57.175 58.100 0.240 0.000 1.063 48 Y CB 1.616 40.154 38.460 0.131 0.000 1.294 48 Y HN 0.503 nan 8.280 nan 0.000 0.466 49 S N 0.070 115.591 115.700 -0.299 0.000 2.543 49 S HA 0.411 4.866 4.470 -0.025 0.000 0.271 49 S C -1.174 173.195 174.600 -0.385 0.000 1.148 49 S CA -0.478 57.403 58.200 -0.531 0.000 0.914 49 S CB 0.502 63.140 63.200 -0.936 0.000 1.096 49 S HN 0.995 nan 8.310 nan 0.000 0.471 50 Y N 2.860 122.990 120.300 -0.285 0.000 2.445 50 Y HA 0.778 5.315 4.550 -0.022 0.000 0.247 50 Y C 0.125 175.703 175.900 -0.537 0.000 1.129 50 Y CA -0.452 57.383 58.100 -0.442 0.000 1.251 50 Y CB 0.145 38.513 38.460 -0.154 0.000 1.176 50 Y HN 0.433 nan 8.280 nan 0.000 0.522 51 V N 0.462 119.994 119.914 -0.637 0.000 3.225 51 V HA 0.740 4.845 4.120 -0.025 0.000 0.293 51 V C -0.843 175.009 176.094 -0.404 0.000 1.405 51 V CA -1.135 60.916 62.300 -0.414 0.000 1.038 51 V CB 1.653 33.327 31.823 -0.247 0.000 1.123 51 V HN 0.431 nan 8.190 nan 0.000 0.447 52 A N 2.707 125.370 122.820 -0.262 0.000 2.540 52 A HA 0.448 4.753 4.320 -0.025 0.000 0.239 52 A C 0.814 178.284 177.584 -0.190 0.000 1.061 52 A CA 1.311 53.228 52.037 -0.200 0.000 0.758 52 A CB -0.291 18.633 19.000 -0.126 0.000 0.991 52 A HN 1.353 nan 8.150 nan 0.000 0.502 53 D N -0.867 119.437 120.400 -0.160 0.000 2.876 53 D HA -0.128 4.497 4.640 -0.025 0.000 0.196 53 D C 0.112 176.312 176.300 -0.167 0.000 1.014 53 D CA 1.762 55.686 54.000 -0.127 0.000 1.012 53 D CB -1.175 39.568 40.800 -0.096 0.000 1.080 53 D HN 0.618 nan 8.370 nan 0.000 0.438 54 S N -1.162 114.370 115.700 -0.281 0.000 2.568 54 S HA 0.733 5.188 4.470 -0.025 0.000 0.293 54 S C -0.626 173.762 174.600 -0.355 0.000 1.089 54 S CA -0.076 57.917 58.200 -0.345 0.000 0.945 54 S CB 2.273 65.123 63.200 -0.584 0.000 1.077 54 S HN 0.063 nan 8.310 nan 0.000 0.485 55 T N 3.043 117.450 114.554 -0.245 0.000 2.923 55 T HA 0.529 4.864 4.350 -0.025 0.000 0.311 55 T C -1.812 172.783 174.700 -0.174 0.000 1.183 55 T CA -0.746 61.250 62.100 -0.173 0.000 1.020 55 T CB 1.585 70.432 68.868 -0.036 0.000 1.165 55 T HN 0.543 nan 8.240 nan 0.000 0.482 56 E N 1.659 121.698 120.200 -0.267 0.000 2.293 56 E HA 0.352 4.687 4.350 -0.025 0.000 0.270 56 E C -0.772 175.774 176.600 -0.091 0.000 0.879 56 E CA -0.872 55.342 56.400 -0.311 0.000 0.756 56 E CB 2.318 31.560 29.700 -0.763 0.000 1.208 56 E HN 0.442 nan 8.360 nan 0.000 0.428 57 K N 0.842 121.318 120.400 0.127 0.000 2.401 57 K HA 0.291 4.596 4.320 -0.025 0.000 0.278 57 K C 0.693 177.440 176.600 0.244 0.000 1.018 57 K CA 0.007 56.442 56.287 0.246 0.000 0.981 57 K CB 0.804 33.413 32.500 0.182 0.000 0.933 57 K HN 0.593 nan 8.250 nan 0.000 0.477 58 G N 1.432 110.329 108.800 0.162 0.000 2.829 58 G HA2 -0.041 3.904 3.960 -0.025 0.000 0.173 58 G HA3 -0.041 3.904 3.960 -0.025 0.000 0.173 58 G C 0.225 175.190 174.900 0.109 0.000 1.476 58 G CA -0.173 45.056 45.100 0.215 0.000 1.072 58 G HN 0.576 nan 8.290 nan 0.000 0.577 59 D N -0.216 120.226 120.400 0.070 0.000 2.240 59 D HA -0.008 4.617 4.640 -0.025 0.000 0.206 59 D C 1.416 177.743 176.300 0.045 0.000 0.963 59 D CA 0.799 54.836 54.000 0.062 0.000 0.863 59 D CB 0.336 41.176 40.800 0.067 0.000 0.973 59 D HN 0.389 nan 8.370 nan 0.000 0.501 60 I N -2.802 117.778 120.570 0.017 0.000 2.976 60 I HA 0.328 4.483 4.170 -0.025 0.000 0.328 60 I C -2.317 173.815 176.117 0.025 0.000 1.396 60 I CA -1.773 59.552 61.300 0.041 0.000 0.869 60 I CB 1.768 39.813 38.000 0.075 0.000 2.156 60 I HN -0.393 nan 8.210 nan 0.000 0.595 61 P HA -0.150 nan 4.420 nan 0.000 0.214 61 P C 0.302 177.702 177.300 0.166 0.000 1.169 61 P CA 1.486 64.536 63.100 -0.084 0.000 0.908 61 P CB 0.018 31.716 31.700 -0.004 0.000 0.791 65 Y N 1.032 121.380 120.300 0.080 0.000 2.499 65 Y HA 0.733 5.268 4.550 -0.025 0.000 0.347 65 Y C 0.221 176.218 175.900 0.162 0.000 0.987 65 Y CA -0.983 57.174 58.100 0.094 0.000 1.044 65 Y CB 1.903 40.445 38.460 0.137 0.000 1.245 65 Y HN -0.191 nan 8.280 nan 0.000 0.461 66 K N 1.402 121.862 120.400 0.100 0.000 2.340 66 K HA 0.944 5.249 4.320 -0.025 0.000 0.244 66 K C -1.191 175.225 176.600 -0.306 0.000 0.973 66 K CA -1.256 54.941 56.287 -0.150 0.000 0.828 66 K CB 2.632 35.069 32.500 -0.105 0.000 1.226 66 K HN 0.715 nan 8.250 nan 0.000 0.437 67 A N 0.541 123.095 122.820 -0.444 0.000 2.454 67 A HA 0.667 4.973 4.320 -0.025 0.000 0.302 67 A C -1.199 176.312 177.584 -0.121 0.000 1.079 67 A CA -0.644 51.192 52.037 -0.335 0.000 0.731 67 A CB 1.958 20.755 19.000 -0.338 0.000 1.299 67 A HN 0.453 nan 8.150 nan 0.000 0.413 68 S N -0.355 115.329 115.700 -0.026 0.000 2.571 68 S HA 0.624 5.079 4.470 -0.025 0.000 0.284 68 S C -0.836 173.945 174.600 0.301 0.000 1.128 68 S CA -0.529 57.727 58.200 0.092 0.000 0.970 68 S CB 1.096 64.309 63.200 0.021 0.000 1.039 68 S HN 0.741 nan 8.310 nan 0.000 0.485 69 R N 5.361 125.996 120.500 0.226 0.000 2.664 69 R HA 0.442 4.767 4.340 -0.025 0.000 0.281 69 R C -1.880 174.441 176.300 0.035 0.000 1.383 69 R CA -2.004 54.187 56.100 0.151 0.000 1.563 69 R CB 0.735 30.984 30.300 -0.085 0.000 1.131 69 R HN 0.418 nan 8.270 nan 0.000 0.599 70 P HA -0.062 nan 4.420 nan 0.000 0.221 70 P C -0.422 176.879 177.300 0.002 0.000 1.150 70 P CA 0.789 63.903 63.100 0.023 0.000 0.800 70 P CB 0.450 32.175 31.700 0.041 0.000 0.787 71 S N -2.659 113.042 115.700 0.001 0.000 2.656 71 S HA 0.188 4.643 4.470 -0.025 0.000 0.273 71 S C 0.980 175.551 174.600 -0.049 0.000 1.168 71 S CA -0.742 57.446 58.200 -0.020 0.000 0.817 71 S CB 1.374 64.577 63.200 0.005 0.000 1.146 71 S HN -0.066 nan 8.310 nan 0.000 0.475 72 Q N 0.137 119.898 119.800 -0.065 0.000 2.124 72 Q HA -0.168 4.158 4.340 -0.025 0.000 0.202 72 Q C 1.150 177.094 176.000 -0.094 0.000 0.977 72 Q CA 2.160 57.906 55.803 -0.096 0.000 0.850 72 Q CB -0.223 28.465 28.738 -0.083 0.000 0.901 72 Q HN 0.789 nan 8.270 nan 0.000 0.429 73 E N 0.362 120.519 120.200 -0.071 0.000 2.158 73 E HA 0.008 4.343 4.350 -0.025 0.000 0.191 73 E C -0.234 176.340 176.600 -0.044 0.000 0.982 73 E CA 0.634 56.962 56.400 -0.121 0.000 0.823 73 E CB 0.218 29.848 29.700 -0.116 0.000 0.766 73 E HN 0.362 nan 8.360 nan 0.000 0.468 74 N N -0.257 118.482 118.700 0.066 0.000 2.362 74 N HA 0.404 5.129 4.740 -0.025 0.000 0.298 74 N C -1.490 174.168 175.510 0.248 0.000 1.048 74 N CA -0.597 52.554 53.050 0.168 0.000 0.858 74 N CB 1.425 40.017 38.487 0.176 0.000 1.218 74 N HN -0.113 nan 8.380 nan 0.000 0.488 75 F N 1.244 121.255 119.950 0.101 0.000 2.617 75 F HA 0.428 4.943 4.527 -0.020 0.000 0.325 75 F C -1.024 175.030 175.800 0.424 0.000 1.179 75 F CA -0.835 57.267 58.000 0.171 0.000 0.965 75 F CB 1.379 40.414 39.000 0.059 0.000 1.232 75 F HN 0.280 nan 8.300 nan 0.000 0.461 76 S N 5.411 121.223 115.700 0.186 0.000 2.501 76 S HA 0.711 5.167 4.470 -0.025 0.000 0.301 76 S C -1.365 173.023 174.600 -0.353 0.000 1.096 76 S CA -0.542 57.675 58.200 0.027 0.000 1.063 76 S CB 1.810 65.005 63.200 -0.007 0.000 1.042 76 S HN 0.579 nan 8.310 nan 0.000 0.494 77 L N 4.238 125.047 121.223 -0.691 0.000 2.287 77 L HA 0.648 4.973 4.340 -0.025 0.000 0.287 77 L C -1.387 175.189 176.870 -0.490 0.000 1.022 77 L CA -0.186 54.109 54.840 -0.908 0.000 0.814 77 L CB 0.646 41.686 42.059 -1.698 0.000 1.217 77 L HN 0.597 nan 8.230 nan 0.000 0.420 78 I N 6.163 126.561 120.570 -0.287 0.000 2.389 78 I HA 0.343 4.498 4.170 -0.025 0.000 0.288 78 I C -0.785 175.261 176.117 -0.117 0.000 0.999 78 I CA -0.531 60.659 61.300 -0.183 0.000 1.129 78 I CB 1.460 39.377 38.000 -0.138 0.000 1.288 78 I HN 0.408 nan 8.210 nan 0.000 0.444 79 L N 6.014 127.151 121.223 -0.142 0.000 2.277 79 L HA 0.434 4.760 4.340 -0.025 0.000 0.284 79 L C 0.980 177.775 176.870 -0.124 0.000 1.028 79 L CA -0.582 54.161 54.840 -0.160 0.000 0.835 79 L CB 1.068 43.009 42.059 -0.198 0.000 1.215 79 L HN 0.630 nan 8.230 nan 0.000 0.425 80 E N 3.270 123.406 120.200 -0.107 0.000 2.072 80 E HA 0.017 4.353 4.350 -0.025 0.000 0.190 80 E C 0.345 176.903 176.600 -0.069 0.000 0.982 80 E CA 1.213 57.566 56.400 -0.077 0.000 0.803 80 E CB 0.286 29.949 29.700 -0.061 0.000 0.755 80 E HN 0.555 nan 8.360 nan 0.000 0.453 81 L N 1.091 122.266 121.223 -0.080 0.000 2.457 81 L HA 0.386 4.711 4.340 -0.025 0.000 0.252 81 L C -0.333 176.492 176.870 -0.076 0.000 1.132 81 L CA -0.778 54.024 54.840 -0.063 0.000 0.938 81 L CB 1.504 43.534 42.059 -0.049 0.000 1.246 81 L HN -0.146 nan 8.230 nan 0.000 0.476 82 A N 1.896 124.674 122.820 -0.069 0.000 2.565 82 A HA 0.435 4.740 4.320 -0.025 0.000 0.237 82 A C 0.583 178.145 177.584 -0.037 0.000 1.053 82 A CA 0.306 52.303 52.037 -0.066 0.000 0.755 82 A CB 0.167 19.142 19.000 -0.042 0.000 0.980 82 A HN 0.675 nan 8.150 nan 0.000 0.506 83 S N 1.622 117.302 115.700 -0.033 0.000 2.634 83 S HA 0.582 5.037 4.470 -0.025 0.000 0.296 83 S C 0.702 175.322 174.600 0.033 0.000 1.104 83 S CA -0.767 57.432 58.200 -0.002 0.000 0.920 83 S CB 1.063 64.253 63.200 -0.016 0.000 1.111 83 S HN 0.535 nan 8.310 nan 0.000 0.493 84 L N 1.536 122.790 121.223 0.050 0.000 2.187 84 L HA -0.120 4.205 4.340 -0.025 0.000 0.213 84 L C 2.867 179.787 176.870 0.082 0.000 1.100 84 L CA 1.572 56.458 54.840 0.076 0.000 0.765 84 L CB -0.760 41.346 42.059 0.078 0.000 0.904 84 L HN 0.968 nan 8.230 nan 0.000 0.437 85 S N -0.959 114.781 115.700 0.068 0.000 2.474 85 S HA -0.192 4.263 4.470 -0.025 0.000 0.235 85 S C 1.702 176.372 174.600 0.116 0.000 0.997 85 S CA 0.667 58.915 58.200 0.079 0.000 0.949 85 S CB -0.196 63.040 63.200 0.060 0.000 0.766 85 S HN 0.531 nan 8.310 nan 0.000 0.517 86 Q N 0.925 120.799 119.800 0.124 0.000 2.403 86 Q HA 0.173 4.499 4.340 -0.025 0.000 0.203 86 Q C -0.248 175.927 176.000 0.292 0.000 0.932 86 Q CA 0.062 56.004 55.803 0.232 0.000 0.945 86 Q CB 0.119 28.936 28.738 0.132 0.000 1.045 86 Q HN 0.395 nan 8.270 nan 0.000 0.511 87 T N 1.758 116.427 114.554 0.192 0.000 2.793 87 T HA 0.327 4.662 4.350 -0.025 0.000 0.289 87 T C -0.232 174.557 174.700 0.149 0.000 0.956 87 T CA 0.238 62.447 62.100 0.182 0.000 1.177 87 T CB 0.367 69.320 68.868 0.141 0.000 0.897 87 T HN 0.346 nan 8.240 nan 0.000 0.533 88 A N 3.502 126.413 122.820 0.151 0.000 2.438 88 A HA 0.653 4.959 4.320 -0.025 0.000 0.301 88 A C -1.489 176.044 177.584 -0.085 0.000 1.101 88 A CA -0.736 51.274 52.037 -0.044 0.000 0.621 88 A CB 0.834 19.671 19.000 -0.271 0.000 1.350 88 A HN 0.528 nan 8.150 nan 0.000 0.496 89 V N 0.765 120.554 119.914 -0.209 0.000 2.417 89 V HA 0.532 4.638 4.120 -0.025 0.000 0.291 89 V C -1.411 174.506 176.094 -0.296 0.000 1.024 89 V CA -0.234 61.960 62.300 -0.177 0.000 0.861 89 V CB 0.886 32.636 31.823 -0.122 0.000 0.985 89 V HN 0.650 nan 8.190 nan 0.000 0.436 90 Y N 4.326 124.573 120.300 -0.087 0.000 2.341 90 Y HA 0.655 5.190 4.550 -0.025 0.000 0.337 90 Y C -0.353 175.581 175.900 0.057 0.000 1.014 90 Y CA -0.648 57.515 58.100 0.104 0.000 1.111 90 Y CB 1.527 40.050 38.460 0.105 0.000 1.194 90 Y HN 0.505 nan 8.280 nan 0.000 0.462 91 F N 2.260 122.519 119.950 0.515 0.000 2.507 91 F HA 0.499 5.010 4.527 -0.026 0.000 0.325 91 F C -0.087 175.936 175.800 0.373 0.000 1.116 91 F CA -0.905 57.358 58.000 0.438 0.000 0.930 91 F CB 1.246 40.513 39.000 0.445 0.000 1.146 91 F HN 0.478 nan 8.300 nan 0.000 0.447 92 c N 3.412 122.091 118.600 0.132 0.000 2.366 92 c HA 0.969 5.525 4.570 -0.025 0.000 0.345 92 c C -0.220 173.789 174.090 -0.134 0.000 1.209 92 c CA -0.071 56.004 56.329 -0.423 0.000 2.050 92 c CB -0.131 41.730 42.510 -1.082 0.000 2.359 92 c HN 0.994 nan 8.230 nan 0.000 0.527 93 A N 3.220 125.949 122.820 -0.152 0.000 2.593 93 A HA 0.931 5.237 4.320 -0.025 0.000 0.290 93 A C -0.571 177.071 177.584 0.097 0.000 1.126 93 A CA 0.045 51.965 52.037 -0.195 0.000 0.695 93 A CB 1.504 20.031 19.000 -0.788 0.000 1.290 93 A HN 1.908 nan 8.150 nan 0.000 0.414 94 S N -0.300 115.500 115.700 0.167 0.000 2.595 94 S HA 0.917 5.372 4.470 -0.025 0.000 0.281 94 S C -0.522 174.311 174.600 0.388 0.000 1.117 94 S CA 0.241 58.628 58.200 0.311 0.000 0.873 94 S CB 1.576 64.945 63.200 0.282 0.000 1.108 94 S HN 2.406 nan 8.310 nan 0.000 0.477 95 S N 0.243 116.094 115.700 0.252 0.000 2.565 95 S HA 0.654 5.109 4.470 -0.025 0.000 0.269 95 S C -1.184 173.162 174.600 -0.424 0.000 1.153 95 S CA -0.709 57.405 58.200 -0.144 0.000 0.835 95 S CB 1.110 64.299 63.200 -0.018 0.000 1.122 95 S HN 0.937 nan 8.310 nan 0.000 0.462 96 D N 0.732 120.725 120.400 -0.677 0.000 2.453 96 D HA 0.185 4.811 4.640 -0.025 0.000 0.282 96 D C 1.836 178.075 176.300 -0.102 0.000 1.222 96 D CA -0.567 53.329 54.000 -0.173 0.000 1.079 96 D CB -0.357 40.376 40.800 -0.112 0.000 1.128 96 D HN 0.812 nan 8.370 nan 0.000 0.568 97 W N -0.424 120.860 121.300 -0.026 0.000 2.341 97 W HA -0.081 4.561 4.660 -0.030 0.000 0.283 97 W C -0.035 176.302 176.519 -0.303 0.000 1.215 97 W CA 0.063 57.303 57.345 -0.175 0.000 1.211 97 W CB -1.306 28.149 29.460 -0.008 0.000 1.131 97 W HN -0.079 nan 8.180 nan 0.000 0.552 98 V N 3.889 123.164 119.914 -1.064 0.000 2.054 98 V HA -0.080 4.025 4.120 -0.025 0.000 0.243 98 V C 1.732 177.286 176.094 -0.899 0.000 1.480 98 V CA 0.985 62.593 62.300 -1.154 0.000 1.440 98 V CB -1.000 30.052 31.823 -1.286 0.000 1.489 98 V HN 0.250 nan 8.190 nan 0.000 0.502 99 S N 1.240 116.554 115.700 -0.643 0.000 2.603 99 S HA -0.018 4.437 4.470 -0.025 0.000 0.229 99 S C 0.668 175.058 174.600 -0.351 0.000 0.972 99 S CA -0.078 57.852 58.200 -0.449 0.000 0.935 99 S CB -0.607 62.364 63.200 -0.381 0.000 0.769 99 S HN 0.726 nan 8.310 nan 0.000 0.536 106 Q N 2.699 122.277 119.800 -0.370 0.000 2.293 106 Q HA 0.371 4.696 4.340 -0.025 0.000 0.261 106 Q C -1.228 174.569 176.000 -0.339 0.000 0.960 106 Q CA -0.805 54.801 55.803 -0.328 0.000 0.882 106 Q CB 1.706 30.194 28.738 -0.417 0.000 1.275 106 Q HN 0.410 nan 8.270 nan 0.000 0.445 107 Y N 1.606 121.876 120.300 -0.051 0.000 2.341 107 Y HA 0.322 4.858 4.550 -0.023 0.000 0.340 107 Y C -0.452 175.432 175.900 -0.026 0.000 0.997 107 Y CA -0.517 57.615 58.100 0.054 0.000 1.149 107 Y CB 0.524 39.039 38.460 0.092 0.000 1.171 107 Y HN 0.483 nan 8.280 nan 0.000 0.494 108 F N 1.385 121.406 119.950 0.119 0.000 2.399 108 F HA 0.583 5.098 4.527 -0.020 0.000 0.334 108 F C 1.094 176.988 175.800 0.157 0.000 1.097 108 F CA -0.669 57.397 58.000 0.110 0.000 1.076 108 F CB 1.068 40.064 39.000 -0.008 0.000 1.162 108 F HN 0.591 nan 8.300 nan 0.000 0.495 109 G N 1.915 110.915 108.800 0.333 0.000 2.621 109 G HA2 0.296 4.241 3.960 -0.025 0.000 0.271 109 G HA3 0.296 4.241 3.960 -0.025 0.000 0.271 109 G C -1.882 173.232 174.900 0.357 0.000 1.236 109 G CA -0.949 44.305 45.100 0.258 0.000 0.958 109 G HN 0.475 nan 8.290 nan 0.000 0.512 110 P HA 0.157 nan 4.420 nan 0.000 0.236 110 P C 0.798 178.141 177.300 0.072 0.000 1.177 110 P CA 1.173 64.385 63.100 0.187 0.000 0.773 110 P CB 0.257 32.009 31.700 0.087 0.000 0.878 111 G N -0.949 107.782 108.800 -0.115 0.000 2.675 111 G HA2 -0.053 3.893 3.960 -0.025 0.000 0.686 111 G HA3 -0.053 3.893 3.960 -0.025 0.000 0.686 111 G C -0.987 173.736 174.900 -0.296 0.000 1.215 111 G CA -0.765 43.953 45.100 -0.636 0.000 0.777 111 G HN 0.131 nan 8.290 nan 0.000 0.638 112 T N 2.227 116.638 114.554 -0.238 0.000 2.841 112 T HA 0.602 4.937 4.350 -0.025 0.000 0.285 112 T C 0.309 174.949 174.700 -0.101 0.000 0.991 112 T CA -0.730 61.307 62.100 -0.104 0.000 0.966 112 T CB 1.082 69.964 68.868 0.024 0.000 0.962 112 T HN 0.642 nan 8.240 nan 0.000 0.438 113 R N 2.647 123.027 120.500 -0.200 0.000 2.198 113 R HA 0.487 4.812 4.340 -0.025 0.000 0.339 113 R C -0.874 175.338 176.300 -0.147 0.000 1.020 113 R CA -0.831 55.119 56.100 -0.250 0.000 0.864 113 R CB 0.800 30.774 30.300 -0.543 0.000 1.105 113 R HN 0.312 nan 8.270 nan 0.000 0.463 114 L N 2.170 123.438 121.223 0.076 0.000 2.322 114 L HA 0.472 4.798 4.340 -0.025 0.000 0.281 114 L C -0.545 176.448 176.870 0.205 0.000 1.014 114 L CA 0.205 55.140 54.840 0.158 0.000 0.815 114 L CB 2.141 44.300 42.059 0.167 0.000 1.247 114 L HN 0.492 nan 8.230 nan 0.000 0.421 115 T N 4.634 119.315 114.554 0.212 0.000 2.807 115 T HA 0.876 5.211 4.350 -0.025 0.000 0.277 115 T C -1.112 173.641 174.700 0.088 0.000 1.006 115 T CA -0.647 61.540 62.100 0.145 0.000 1.006 115 T CB 1.411 70.329 68.868 0.082 0.000 1.274 115 T HN 0.570 nan 8.240 nan 0.000 0.569 116 L N -0.270 121.023 121.223 0.117 0.000 2.992 116 L HA 0.274 4.599 4.340 -0.025 0.000 0.252 116 L C 0.759 177.712 176.870 0.139 0.000 0.983 116 L CA -0.728 54.215 54.840 0.171 0.000 1.005 116 L CB 1.772 43.964 42.059 0.221 0.000 1.506 116 L HN 0.620 nan 8.230 nan 0.000 0.414 117 E N -0.072 120.220 120.200 0.153 0.000 2.152 117 E HA -0.081 4.254 4.350 -0.025 0.000 0.192 117 E C -0.227 176.427 176.600 0.090 0.000 0.983 117 E CA 1.077 57.541 56.400 0.107 0.000 0.818 117 E CB 0.476 30.241 29.700 0.108 0.000 0.758 117 E HN 0.470 nan 8.360 nan 0.000 0.467 118 D N -1.745 118.722 120.400 0.112 0.000 2.753 118 D HA 0.133 4.758 4.640 -0.025 0.000 0.224 118 D C 0.118 176.502 176.300 0.141 0.000 1.213 118 D CA -0.413 53.638 54.000 0.085 0.000 0.833 118 D CB 1.619 42.438 40.800 0.032 0.000 1.607 118 D HN -0.049 nan 8.370 nan 0.000 0.463 119 L N 2.107 123.422 121.223 0.155 0.000 2.558 119 L HA 0.164 4.490 4.340 -0.025 0.000 0.225 119 L C 2.197 179.293 176.870 0.377 0.000 1.128 119 L CA 0.160 55.167 54.840 0.278 0.000 0.868 119 L CB 0.071 42.333 42.059 0.339 0.000 1.006 119 L HN 0.170 nan 8.230 nan 0.000 0.454 120 R N 0.176 120.774 120.500 0.164 0.000 2.193 120 R HA -0.101 4.225 4.340 -0.025 0.000 0.229 120 R C 1.451 177.876 176.300 0.209 0.000 1.110 120 R CA 0.928 57.091 56.100 0.104 0.000 0.988 120 R CB -0.241 29.998 30.300 -0.102 0.000 0.871 120 R HN 0.419 nan 8.270 nan 0.000 0.458 121 N N 0.319 119.114 118.700 0.158 0.000 2.467 121 N HA -0.013 4.713 4.740 -0.025 0.000 0.184 121 N C -0.091 175.676 175.510 0.428 0.000 1.106 121 N CA 0.320 53.441 53.050 0.120 0.000 0.892 121 N CB 0.364 38.732 38.487 -0.199 0.000 0.969 121 N HN -0.050 nan 8.380 nan 0.000 0.454 122 V N 1.412 121.609 119.914 0.472 0.000 2.485 122 V HA 0.089 4.194 4.120 -0.025 0.000 0.287 122 V C 0.676 176.949 176.094 0.298 0.000 1.022 122 V CA 0.425 62.985 62.300 0.432 0.000 1.067 122 V CB 0.740 32.743 31.823 0.300 0.000 0.967 122 V HN 0.088 nan 8.190 nan 0.000 0.479 123 T N 7.127 121.842 114.554 0.267 0.000 2.993 123 T HA 0.520 4.855 4.350 -0.025 0.000 0.312 123 T C -2.997 171.476 174.700 -0.378 0.000 1.115 123 T CA -1.522 60.585 62.100 0.013 0.000 1.027 123 T CB 2.309 71.239 68.868 0.103 0.000 1.116 123 T HN 0.400 nan 8.240 nan 0.000 0.464 124 P HA 0.375 nan 4.420 nan 0.000 0.274 124 P C -2.626 174.439 177.300 -0.392 0.000 1.237 124 P CA -1.503 60.968 63.100 -1.048 0.000 0.793 124 P CB -0.172 31.155 31.700 -0.621 0.000 0.977 125 P HA 0.127 nan 4.420 nan 0.000 0.272 125 P C -0.722 176.590 177.300 0.020 0.000 1.230 125 P CA 0.018 63.149 63.100 0.052 0.000 0.788 125 P CB 0.475 32.160 31.700 -0.026 0.000 0.949 126 K N 1.228 121.687 120.400 0.098 0.000 2.240 126 K HA 0.428 4.733 4.320 -0.025 0.000 0.271 126 K C -0.667 175.987 176.600 0.089 0.000 1.018 126 K CA -0.824 55.504 56.287 0.068 0.000 0.874 126 K CB 1.216 33.763 32.500 0.078 0.000 1.098 126 K HN 0.203 nan 8.250 nan 0.000 0.458 127 V N 2.388 122.332 119.914 0.051 0.000 2.417 127 V HA 0.393 4.498 4.120 -0.025 0.000 0.291 127 V C -0.224 175.905 176.094 0.058 0.000 1.024 127 V CA -0.638 61.694 62.300 0.054 0.000 0.861 127 V CB 1.714 33.537 31.823 0.001 0.000 0.985 127 V HN 0.673 nan 8.190 nan 0.000 0.436 128 S N 5.128 120.892 115.700 0.107 0.000 2.500 128 S HA 0.714 5.169 4.470 -0.025 0.000 0.301 128 S C -0.870 173.814 174.600 0.140 0.000 1.092 128 S CA -0.508 57.738 58.200 0.077 0.000 1.030 128 S CB 1.862 65.118 63.200 0.093 0.000 1.031 128 S HN 0.576 nan 8.310 nan 0.000 0.483 129 L N 3.404 124.656 121.223 0.047 0.000 2.298 129 L HA 0.644 4.969 4.340 -0.025 0.000 0.284 129 L C -1.745 175.164 176.870 0.064 0.000 1.013 129 L CA -0.381 54.553 54.840 0.157 0.000 0.824 129 L CB -0.028 42.132 42.059 0.168 0.000 1.221 129 L HN 0.509 nan 8.230 nan 0.000 0.418 130 F N 3.292 123.298 119.950 0.093 0.000 2.410 130 F HA 0.434 4.946 4.527 -0.025 0.000 0.349 130 F C 0.767 176.562 175.800 -0.008 0.000 1.117 130 F CA -0.420 57.608 58.000 0.048 0.000 1.104 130 F CB 0.968 39.987 39.000 0.032 0.000 1.122 130 F HN 0.483 nan 8.300 nan 0.000 0.483 131 E N 4.146 124.400 120.200 0.091 0.000 2.343 131 E HA 0.277 4.613 4.350 -0.025 0.000 0.269 131 E C -2.265 174.224 176.600 -0.185 0.000 1.047 131 E CA -1.887 54.469 56.400 -0.073 0.000 0.874 131 E CB 0.288 30.028 29.700 0.067 0.000 1.033 131 E HN 0.273 nan 8.360 nan 0.000 0.409 132 P HA -0.030 nan 4.420 nan 0.000 0.271 132 P C -0.498 176.646 177.300 -0.260 0.000 1.218 132 P CA -0.195 62.628 63.100 -0.461 0.000 0.780 132 P CB 0.679 31.871 31.700 -0.847 0.000 0.901 133 S N 1.520 117.123 115.700 -0.162 0.000 2.533 133 S HA 0.043 4.498 4.470 -0.025 0.000 0.282 133 S C 1.112 175.680 174.600 -0.053 0.000 1.304 133 S CA -0.243 57.913 58.200 -0.072 0.000 1.063 133 S CB 0.033 63.201 63.200 -0.053 0.000 0.881 133 S HN 0.275 nan 8.310 nan 0.000 0.493 134 K N 3.522 123.930 120.400 0.013 0.000 2.211 134 K HA -0.058 4.247 4.320 -0.025 0.000 0.203 134 K C 2.227 178.852 176.600 0.042 0.000 1.050 134 K CA 1.172 57.496 56.287 0.062 0.000 0.945 134 K CB -0.295 32.264 32.500 0.100 0.000 0.732 134 K HN 0.728 nan 8.250 nan 0.000 0.451 135 A N 1.714 124.544 122.820 0.018 0.000 1.873 135 A HA -0.226 4.079 4.320 -0.025 0.000 0.215 135 A C 2.101 179.684 177.584 -0.002 0.000 1.186 135 A CA 1.530 53.574 52.037 0.012 0.000 0.616 135 A CB -0.428 18.575 19.000 0.005 0.000 0.823 135 A HN 0.365 nan 8.150 nan 0.000 0.442 136 E N -0.165 120.019 120.200 -0.027 0.000 2.058 136 E HA -0.208 4.127 4.350 -0.025 0.000 0.194 136 E C 1.935 178.513 176.600 -0.038 0.000 0.997 136 E CA 1.499 57.872 56.400 -0.045 0.000 0.801 136 E CB -0.252 29.399 29.700 -0.082 0.000 0.746 136 E HN 0.643 nan 8.360 nan 0.000 0.450 137 I N 0.899 121.443 120.570 -0.043 0.000 2.163 137 I HA -0.304 3.851 4.170 -0.025 0.000 0.243 137 I C 2.567 178.707 176.117 0.038 0.000 1.085 137 I CA 1.368 62.655 61.300 -0.022 0.000 1.347 137 I CB -0.279 37.717 38.000 -0.008 0.000 1.044 137 I HN 0.198 nan 8.210 nan 0.000 0.408 138 A N 0.443 123.299 122.820 0.060 0.000 1.929 138 A HA -0.130 4.175 4.320 -0.025 0.000 0.216 138 A C 1.988 179.598 177.584 0.043 0.000 1.176 138 A CA 1.519 53.599 52.037 0.071 0.000 0.628 138 A CB -0.423 18.619 19.000 0.071 0.000 0.816 138 A HN 0.408 nan 8.150 nan 0.000 0.444 139 N N -0.382 118.332 118.700 0.024 0.000 2.336 139 N HA 0.006 4.731 4.740 -0.025 0.000 0.177 139 N C 1.192 176.708 175.510 0.009 0.000 1.018 139 N CA 1.115 54.174 53.050 0.015 0.000 0.878 139 N CB -0.085 38.406 38.487 0.007 0.000 0.997 139 N HN 0.508 nan 8.380 nan 0.000 0.433 140 K N 0.177 120.577 120.400 0.001 0.000 2.373 140 K HA 0.160 4.465 4.320 -0.025 0.000 0.200 140 K C -0.432 176.167 176.600 -0.002 0.000 1.054 140 K CA -0.014 56.270 56.287 -0.005 0.000 1.065 140 K CB 0.753 33.241 32.500 -0.020 0.000 0.886 140 K HN -0.170 nan 8.250 nan 0.000 0.546 141 Q N 0.646 120.451 119.800 0.008 0.000 2.475 141 Q HA -0.193 4.132 4.340 -0.025 0.000 0.280 141 Q C -1.281 174.718 176.000 -0.002 0.000 1.234 141 Q CA 1.163 56.978 55.803 0.018 0.000 0.873 141 Q CB -1.535 27.223 28.738 0.033 0.000 1.256 141 Q HN 0.210 nan 8.270 nan 0.000 0.475 142 K N -0.898 119.483 120.400 -0.033 0.000 2.512 142 K HA 0.880 5.185 4.320 -0.025 0.000 0.263 142 K C -1.178 175.349 176.600 -0.121 0.000 0.966 142 K CA -0.450 55.802 56.287 -0.059 0.000 0.851 142 K CB 2.092 34.555 32.500 -0.062 0.000 1.395 142 K HN 0.068 nan 8.250 nan 0.000 0.440 143 A N 1.364 124.083 122.820 -0.168 0.000 2.375 143 A HA 0.446 4.751 4.320 -0.025 0.000 0.291 143 A C -0.948 176.436 177.584 -0.333 0.000 1.160 143 A CA -0.589 51.252 52.037 -0.327 0.000 0.747 143 A CB 0.980 19.681 19.000 -0.499 0.000 1.170 143 A HN 0.502 nan 8.150 nan 0.000 0.458 144 T N 3.744 118.117 114.554 -0.302 0.000 2.733 144 T HA 0.483 4.818 4.350 -0.025 0.000 0.294 144 T C -0.124 174.395 174.700 -0.302 0.000 0.956 144 T CA 0.049 61.992 62.100 -0.261 0.000 0.987 144 T CB 0.019 68.783 68.868 -0.173 0.000 0.920 144 T HN 0.389 nan 8.240 nan 0.000 0.470 145 L N 3.845 124.868 121.223 -0.333 0.000 2.357 145 L HA 0.590 4.916 4.340 -0.025 0.000 0.273 145 L C -0.093 176.761 176.870 -0.027 0.000 1.080 145 L CA -0.449 54.250 54.840 -0.235 0.000 0.803 145 L CB 1.320 43.210 42.059 -0.281 0.000 1.174 145 L HN 0.332 nan 8.230 nan 0.000 0.443 146 V N 1.276 121.281 119.914 0.151 0.000 2.483 146 V HA 0.316 4.422 4.120 -0.025 0.000 0.297 146 V C -0.603 175.730 176.094 0.398 0.000 1.027 146 V CA -0.704 61.739 62.300 0.239 0.000 0.855 146 V CB 1.789 33.650 31.823 0.064 0.000 0.995 146 V HN 0.891 nan 8.190 nan 0.000 0.424 147 c N 7.138 126.008 118.600 0.450 0.000 2.330 147 c HA 0.812 5.367 4.570 -0.025 0.000 0.344 147 c C -0.442 173.767 174.090 0.198 0.000 1.273 147 c CA -0.438 56.045 56.329 0.257 0.000 1.879 147 c CB 0.218 42.669 42.510 -0.098 0.000 2.376 147 c HN 0.811 nan 8.230 nan 0.000 0.534 148 L N 6.604 127.965 121.223 0.229 0.000 2.372 148 L HA 0.751 5.076 4.340 -0.025 0.000 0.274 148 L C -0.111 176.884 176.870 0.208 0.000 0.988 148 L CA -0.068 54.891 54.840 0.198 0.000 0.833 148 L CB 1.296 43.459 42.059 0.174 0.000 1.236 148 L HN 0.848 nan 8.230 nan 0.000 0.410 149 A N 5.988 128.938 122.820 0.215 0.000 2.276 149 A HA 0.917 5.223 4.320 -0.025 0.000 0.316 149 A C -0.267 177.550 177.584 0.388 0.000 1.229 149 A CA -0.548 51.647 52.037 0.263 0.000 0.851 149 A CB 0.603 19.733 19.000 0.216 0.000 1.165 149 A HN 0.802 nan 8.150 nan 0.000 0.513 150 R N 0.630 121.330 120.500 0.333 0.000 2.869 150 R HA 0.696 5.021 4.340 -0.025 0.000 0.263 150 R C 0.679 177.124 176.300 0.241 0.000 1.066 150 R CA -0.383 55.864 56.100 0.246 0.000 0.960 150 R CB 1.602 31.991 30.300 0.150 0.000 1.221 150 R HN 1.576 nan 8.270 nan 0.000 0.474 151 G N 0.709 109.571 108.800 0.103 0.000 2.155 151 G HA2 -0.275 3.670 3.960 -0.025 0.000 0.257 151 G HA3 -0.275 3.670 3.960 -0.025 0.000 0.257 151 G C -0.179 174.819 174.900 0.165 0.000 0.983 151 G CA 0.852 46.009 45.100 0.096 0.000 0.676 151 G HN 0.478 nan 8.290 nan 0.000 0.528 152 F N -0.899 119.157 119.950 0.176 0.000 2.399 152 F HA 0.873 5.386 4.527 -0.025 0.000 0.334 152 F C -0.330 175.765 175.800 0.492 0.000 1.097 152 F CA -2.671 55.451 58.000 0.203 0.000 1.076 152 F CB 1.083 40.164 39.000 0.135 0.000 1.162 152 F HN 0.009 nan 8.300 nan 0.000 0.495 153 F N 3.464 123.695 119.950 0.468 0.000 2.593 153 F HA 0.783 5.296 4.527 -0.024 0.000 0.320 153 F C -2.559 173.568 175.800 0.545 0.000 1.060 153 F CA -2.565 55.726 58.000 0.485 0.000 0.940 153 F CB 1.946 41.150 39.000 0.341 0.000 1.268 153 F HN 0.541 nan 8.300 nan 0.000 0.475 154 P HA -0.233 nan 4.420 nan 0.000 0.282 154 P C -1.130 176.119 177.300 -0.085 0.000 1.699 154 P CA 0.807 63.594 63.100 -0.522 0.000 1.390 154 P CB 0.182 31.482 31.700 -0.668 0.000 0.480 155 D N 0.063 120.319 120.400 -0.241 0.000 2.722 155 D HA 0.012 4.638 4.640 -0.025 0.000 0.239 155 D C -0.015 176.375 176.300 0.150 0.000 1.249 155 D CA -0.054 53.876 54.000 -0.117 0.000 0.830 155 D CB -1.065 39.252 40.800 -0.805 0.000 1.025 155 D HN 0.592 nan 8.370 nan 0.000 0.486 156 H N 0.465 119.472 119.070 -0.104 0.000 2.882 156 H HA 0.359 4.900 4.556 -0.025 0.000 0.258 156 H C 0.118 175.418 175.328 -0.047 0.000 1.579 156 H CA -0.853 55.124 56.048 -0.119 0.000 1.340 156 H CB 0.472 30.120 29.762 -0.189 0.000 1.645 156 H HN 0.117 nan 8.280 nan 0.000 0.541 157 V N -0.097 119.861 119.914 0.074 0.000 3.040 157 V HA 0.606 4.711 4.120 -0.025 0.000 0.312 157 V C -0.689 175.422 176.094 0.028 0.000 1.115 157 V CA -1.124 61.171 62.300 -0.008 0.000 0.998 157 V CB 2.891 34.542 31.823 -0.286 0.000 1.042 157 V HN 0.398 nan 8.190 nan 0.000 0.433 158 E N 1.958 122.170 120.200 0.021 0.000 2.275 158 E HA 0.670 5.005 4.350 -0.025 0.000 0.270 158 E C -1.299 175.300 176.600 -0.002 0.000 0.882 158 E CA -0.339 56.082 56.400 0.035 0.000 0.758 158 E CB 2.554 32.308 29.700 0.090 0.000 1.195 158 E HN 0.903 nan 8.360 nan 0.000 0.419 159 L N 2.409 123.629 121.223 -0.003 0.000 2.317 159 L HA 0.726 5.051 4.340 -0.025 0.000 0.281 159 L C -0.951 175.896 176.870 -0.038 0.000 1.024 159 L CA -0.205 54.604 54.840 -0.052 0.000 0.810 159 L CB 0.993 43.011 42.059 -0.069 0.000 1.240 159 L HN 0.728 nan 8.230 nan 0.000 0.427 160 S N 1.988 117.647 115.700 -0.070 0.000 2.569 160 S HA 0.632 5.087 4.470 -0.025 0.000 0.280 160 S C -1.542 172.979 174.600 -0.132 0.000 1.111 160 S CA -0.789 57.384 58.200 -0.045 0.000 0.887 160 S CB 1.131 64.379 63.200 0.080 0.000 1.095 160 S HN 0.590 nan 8.310 nan 0.000 0.476 161 W N 0.525 121.730 121.300 -0.158 0.000 2.606 161 W HA 0.694 5.339 4.660 -0.025 0.000 0.332 161 W C -1.527 174.790 176.519 -0.336 0.000 1.052 161 W CA -0.265 57.032 57.345 -0.079 0.000 1.223 161 W CB 1.503 30.921 29.460 -0.071 0.000 1.383 161 W HN 0.685 nan 8.180 nan 0.000 0.524 162 W N 2.962 124.364 121.300 0.170 0.000 2.683 162 W HA 0.624 5.269 4.660 -0.025 0.000 0.329 162 W C -1.280 175.216 176.519 -0.039 0.000 1.037 162 W CA -0.943 56.406 57.345 0.006 0.000 1.232 162 W CB 1.156 30.562 29.460 -0.090 0.000 1.390 162 W HN -0.170 nan 8.180 nan 0.000 0.465 163 V N 4.646 124.615 119.914 0.091 0.000 2.444 163 V HA 0.262 4.367 4.120 -0.025 0.000 0.294 163 V C -0.045 176.031 176.094 -0.030 0.000 1.022 163 V CA -1.167 61.112 62.300 -0.035 0.000 0.850 163 V CB 1.502 33.319 31.823 -0.010 0.000 0.992 163 V HN 0.684 nan 8.190 nan 0.000 0.426 164 N N 4.086 122.726 118.700 -0.099 0.000 2.716 164 N HA -0.216 4.509 4.740 -0.025 0.000 0.250 164 N C 1.172 176.716 175.510 0.056 0.000 1.033 164 N CA 1.484 54.534 53.050 -0.001 0.000 0.727 164 N CB -1.048 37.460 38.487 0.036 0.000 0.950 164 N HN 1.541 nan 8.380 nan 0.000 0.541 165 G N -1.476 107.355 108.800 0.053 0.000 2.155 165 G HA2 -0.357 3.589 3.960 -0.025 0.000 0.257 165 G HA3 -0.357 3.589 3.960 -0.025 0.000 0.257 165 G C -0.034 175.052 174.900 0.309 0.000 0.983 165 G CA 0.964 46.152 45.100 0.147 0.000 0.676 165 G HN 0.556 nan 8.290 nan 0.000 0.528 166 K N 0.183 120.731 120.400 0.248 0.000 2.378 166 K HA 0.420 4.725 4.320 -0.025 0.000 0.252 166 K C -0.144 176.373 176.600 -0.138 0.000 0.931 166 K CA -0.771 55.599 56.287 0.137 0.000 0.794 166 K CB 2.083 34.605 32.500 0.037 0.000 1.181 166 K HN 0.278 nan 8.250 nan 0.000 0.425 167 E N 2.560 122.372 120.200 -0.646 0.000 2.376 167 E HA 0.106 4.441 4.350 -0.025 0.000 0.266 167 E C -0.547 175.678 176.600 -0.625 0.000 1.009 167 E CA -0.563 55.168 56.400 -1.115 0.000 0.902 167 E CB 0.660 29.490 29.700 -1.450 0.000 0.972 167 E HN 0.343 nan 8.360 nan 0.000 0.439 168 V N 2.511 122.099 119.914 -0.543 0.000 2.769 168 V HA 0.388 4.494 4.120 -0.025 0.000 0.312 168 V C 0.147 175.930 176.094 -0.518 0.000 1.058 168 V CA -0.495 61.575 62.300 -0.382 0.000 0.952 168 V CB 1.756 33.458 31.823 -0.201 0.000 1.019 168 V HN 0.844 nan 8.190 nan 0.000 0.445 169 H N 0.483 119.495 119.070 -0.096 0.000 2.824 169 H HA 0.296 4.837 4.556 -0.025 0.000 0.238 169 H C 1.279 176.564 175.328 -0.072 0.000 0.931 169 H CA 0.792 56.800 56.048 -0.067 0.000 1.090 169 H CB 0.864 30.589 29.762 -0.063 0.000 1.433 169 H HN 0.713 nan 8.280 nan 0.000 0.437 170 S N 0.056 115.768 115.700 0.020 0.000 2.549 170 S HA 0.329 4.784 4.470 -0.025 0.000 0.283 170 S C 1.337 175.882 174.600 -0.092 0.000 1.320 170 S CA 0.896 59.076 58.200 -0.034 0.000 1.058 170 S CB 0.228 63.395 63.200 -0.053 0.000 0.882 170 S HN 0.773 nan 8.310 nan 0.000 0.498 171 G N 2.652 111.398 108.800 -0.091 0.000 2.176 171 G HA2 -0.203 3.742 3.960 -0.025 0.000 0.253 171 G HA3 -0.203 3.742 3.960 -0.025 0.000 0.253 171 G C -0.033 174.763 174.900 -0.173 0.000 0.979 171 G CA 0.134 45.154 45.100 -0.134 0.000 0.641 171 G HN 1.030 nan 8.290 nan 0.000 0.530 172 V N 0.424 120.266 119.914 -0.120 0.000 2.483 172 V HA 0.803 4.908 4.120 -0.025 0.000 0.295 172 V C 0.274 176.374 176.094 0.010 0.000 1.035 172 V CA 0.126 62.365 62.300 -0.102 0.000 0.896 172 V CB 1.895 33.717 31.823 -0.003 0.000 0.986 172 V HN 0.591 nan 8.190 nan 0.000 0.447 173 S N 2.877 118.607 115.700 0.051 0.000 2.775 173 S HA 0.562 5.018 4.470 -0.025 0.000 0.277 173 S C -0.441 174.249 174.600 0.149 0.000 1.156 173 S CA -0.319 57.930 58.200 0.082 0.000 1.081 173 S CB 1.152 64.376 63.200 0.040 0.000 1.054 173 S HN 1.079 nan 8.310 nan 0.000 0.482 174 T N 1.804 116.456 114.554 0.163 0.000 2.888 174 T HA 0.527 4.862 4.350 -0.025 0.000 0.284 174 T C -0.617 174.168 174.700 0.142 0.000 1.017 174 T CA -0.748 61.460 62.100 0.180 0.000 1.022 174 T CB 0.925 69.907 68.868 0.190 0.000 1.013 174 T HN 0.462 nan 8.240 nan 0.000 0.465 175 D N 4.421 124.921 120.400 0.167 0.000 2.525 175 D HA 0.123 4.748 4.640 -0.025 0.000 0.235 175 D C -1.237 175.118 176.300 0.092 0.000 1.137 175 D CA -1.177 52.923 54.000 0.167 0.000 0.868 175 D CB 1.280 42.248 40.800 0.281 0.000 1.180 175 D HN 0.439 nan 8.370 nan 0.000 0.465 176 P HA -0.075 nan 4.420 nan 0.000 0.217 176 P C 0.104 177.387 177.300 -0.028 0.000 1.151 176 P CA 1.135 64.240 63.100 0.008 0.000 0.828 176 P CB 0.441 32.136 31.700 -0.007 0.000 0.788 177 Q N -0.765 118.979 119.800 -0.095 0.000 2.375 177 Q HA 0.592 4.917 4.340 -0.025 0.000 0.271 177 Q C -0.475 175.406 176.000 -0.199 0.000 1.074 177 Q CA -0.963 54.756 55.803 -0.140 0.000 0.808 177 Q CB 2.471 31.099 28.738 -0.184 0.000 1.327 177 Q HN -0.035 nan 8.270 nan 0.000 0.441 178 A N 1.932 124.727 122.820 -0.042 0.000 2.483 178 A HA 0.334 4.639 4.320 -0.025 0.000 0.238 178 A C -0.976 176.625 177.584 0.027 0.000 1.070 178 A CA 0.133 52.239 52.037 0.114 0.000 0.770 178 A CB 0.017 19.154 19.000 0.228 0.000 1.008 178 A HN 0.547 nan 8.150 nan 0.000 0.497 179 Y N 0.612 121.058 120.300 0.243 0.000 2.330 179 Y HA 0.351 4.886 4.550 -0.024 0.000 0.336 179 Y C 0.719 176.698 175.900 0.132 0.000 1.036 179 Y CA -0.100 58.102 58.100 0.170 0.000 1.125 179 Y CB 1.475 39.992 38.460 0.095 0.000 1.194 179 Y HN 0.650 nan 8.280 nan 0.000 0.469 180 K N 3.844 124.344 120.400 0.167 0.000 2.292 180 K HA 0.028 4.333 4.320 -0.025 0.000 0.290 180 K C 0.875 177.421 176.600 -0.090 0.000 1.083 180 K CA -0.050 56.144 56.287 -0.155 0.000 0.918 180 K CB 0.423 32.792 32.500 -0.217 0.000 1.089 180 K HN 0.865 nan 8.250 nan 0.000 0.473 181 E N 1.737 121.864 120.200 -0.123 0.000 2.230 181 E HA 0.005 4.341 4.350 -0.025 0.000 0.192 181 E C -0.177 176.355 176.600 -0.112 0.000 0.987 181 E CA 0.276 56.628 56.400 -0.079 0.000 0.841 181 E CB 0.402 30.070 29.700 -0.054 0.000 0.783 181 E HN 0.236 nan 8.360 nan 0.000 0.481 190 Y N 1.838 121.920 120.300 -0.362 0.000 2.519 190 Y HA 0.838 5.373 4.550 -0.024 0.000 0.324 190 Y C 0.640 176.130 175.900 -0.684 0.000 1.214 190 Y CA -0.159 57.609 58.100 -0.553 0.000 1.260 190 Y CB 1.736 39.719 38.460 -0.795 0.000 1.311 190 Y HN 0.829 nan 8.280 nan 0.000 0.505 191 A N 1.385 124.165 122.820 -0.067 0.000 2.515 191 A HA 0.823 5.128 4.320 -0.025 0.000 0.296 191 A C -2.282 175.558 177.584 0.427 0.000 1.094 191 A CA -0.638 51.502 52.037 0.172 0.000 0.718 191 A CB 1.748 20.836 19.000 0.147 0.000 1.307 191 A HN 0.608 nan 8.150 nan 0.000 0.408 192 L N 1.031 122.542 121.223 0.479 0.000 2.482 192 L HA 0.768 5.093 4.340 -0.025 0.000 0.263 192 L C -0.212 176.824 176.870 0.277 0.000 0.957 192 L CA 0.287 55.372 54.840 0.409 0.000 0.836 192 L CB 2.292 44.592 42.059 0.402 0.000 1.324 192 L HN 1.153 nan 8.230 nan 0.000 0.406 193 S N 2.185 118.030 115.700 0.242 0.000 2.599 193 S HA 0.956 5.411 4.470 -0.025 0.000 0.294 193 S C -0.858 173.860 174.600 0.196 0.000 1.094 193 S CA -0.500 57.807 58.200 0.178 0.000 0.931 193 S CB 1.905 65.172 63.200 0.110 0.000 1.093 193 S HN 0.870 nan 8.310 nan 0.000 0.488 194 S N 0.163 116.003 115.700 0.234 0.000 2.537 194 S HA 0.591 5.047 4.470 -0.025 0.000 0.270 194 S C -1.510 173.334 174.600 0.407 0.000 1.142 194 S CA -0.814 57.592 58.200 0.342 0.000 0.870 194 S CB 1.331 64.808 63.200 0.461 0.000 1.112 194 S HN 0.802 nan 8.310 nan 0.000 0.466 195 R N 1.676 122.327 120.500 0.250 0.000 2.460 195 R HA 0.644 4.969 4.340 -0.025 0.000 0.303 195 R C -1.353 174.812 176.300 -0.226 0.000 0.968 195 R CA -0.806 55.325 56.100 0.051 0.000 0.889 195 R CB 1.593 31.881 30.300 -0.021 0.000 1.123 195 R HN 0.472 nan 8.270 nan 0.000 0.455 196 L N 2.925 123.797 121.223 -0.585 0.000 2.349 196 L HA 0.487 4.813 4.340 -0.025 0.000 0.278 196 L C -1.057 175.516 176.870 -0.495 0.000 0.996 196 L CA -0.419 53.897 54.840 -0.872 0.000 0.825 196 L CB 1.474 42.483 42.059 -1.749 0.000 1.243 196 L HN 0.528 nan 8.230 nan 0.000 0.412 197 R N 4.436 124.736 120.500 -0.333 0.000 2.437 197 R HA 0.850 5.175 4.340 -0.025 0.000 0.310 197 R C -1.274 174.924 176.300 -0.170 0.000 0.955 197 R CA -0.502 55.460 56.100 -0.229 0.000 0.851 197 R CB 1.537 31.735 30.300 -0.171 0.000 1.161 197 R HN 0.624 nan 8.270 nan 0.000 0.446 198 V N 0.623 120.469 119.914 -0.113 0.000 3.156 198 V HA 0.708 4.813 4.120 -0.025 0.000 0.311 198 V C -0.191 175.916 176.094 0.022 0.000 1.208 198 V CA -0.766 61.516 62.300 -0.030 0.000 1.063 198 V CB 1.652 33.564 31.823 0.149 0.000 1.098 198 V HN 0.878 nan 8.190 nan 0.000 0.452 199 S N 0.536 116.288 115.700 0.086 0.000 2.614 199 S HA 0.628 5.083 4.470 -0.025 0.000 0.265 199 S C 1.307 175.996 174.600 0.149 0.000 1.303 199 S CA 0.107 58.365 58.200 0.097 0.000 1.000 199 S CB 1.161 64.426 63.200 0.108 0.000 0.935 199 S HN 1.943 nan 8.310 nan 0.000 0.551 200 A N 1.927 124.793 122.820 0.076 0.000 1.902 200 A HA -0.017 4.289 4.320 -0.025 0.000 0.217 200 A C 2.275 179.900 177.584 0.070 0.000 1.181 200 A CA 2.151 54.189 52.037 0.002 0.000 0.623 200 A CB -1.988 17.007 19.000 -0.008 0.000 0.818 200 A HN 0.913 nan 8.150 nan 0.000 0.443 201 T N -0.895 113.759 114.554 0.166 0.000 2.684 201 T HA -0.175 4.160 4.350 -0.025 0.000 0.267 201 T C 1.623 176.462 174.700 0.231 0.000 1.036 201 T CA 1.715 63.938 62.100 0.205 0.000 1.148 201 T CB -0.418 68.556 68.868 0.177 0.000 0.863 201 T HN 0.449 nan 8.240 nan 0.000 0.436 202 F N 0.544 120.582 119.950 0.147 0.000 2.134 202 F HA -0.035 4.477 4.527 -0.025 0.000 0.299 202 F C 2.238 178.227 175.800 0.315 0.000 1.097 202 F CA 1.140 59.258 58.000 0.196 0.000 1.264 202 F CB -0.231 38.885 39.000 0.192 0.000 1.001 202 F HN 0.323 nan 8.300 nan 0.000 0.479 203 W N 0.132 121.581 121.300 0.248 0.000 2.402 203 W HA -0.193 4.452 4.660 -0.025 0.000 0.286 203 W C 1.602 178.191 176.519 0.116 0.000 1.221 203 W CA 1.345 58.769 57.345 0.132 0.000 1.257 203 W CB -0.613 28.784 29.460 -0.105 0.000 1.120 203 W HN 0.048 nan 8.180 nan 0.000 0.551 204 H N 0.471 119.515 119.070 -0.043 0.000 2.559 204 H HA 0.000 4.542 4.556 -0.025 0.000 0.273 204 H C 0.208 175.424 175.328 -0.186 0.000 1.000 204 H CA 0.726 56.674 56.048 -0.167 0.000 1.195 204 H CB -0.525 29.246 29.762 0.015 0.000 1.368 204 H HN -0.002 nan 8.280 nan 0.000 0.592 205 N N 1.510 120.166 118.700 -0.074 0.000 2.408 205 N HA 0.028 4.753 4.740 -0.025 0.000 0.257 205 N C -1.923 173.502 175.510 -0.142 0.000 1.064 205 N CA -1.971 51.009 53.050 -0.118 0.000 0.952 205 N CB 1.609 39.983 38.487 -0.188 0.000 1.093 205 N HN -0.046 nan 8.380 nan 0.000 0.490 206 P HA -0.074 nan 4.420 nan 0.000 0.222 206 P C 1.158 178.461 177.300 0.005 0.000 1.147 206 P CA 0.825 63.892 63.100 -0.054 0.000 0.790 206 P CB 0.331 31.995 31.700 -0.059 0.000 0.780 207 R N -0.246 120.232 120.500 -0.038 0.000 2.090 207 R HA -0.019 4.306 4.340 -0.025 0.000 0.228 207 R C 0.206 176.506 176.300 -0.001 0.000 1.110 207 R CA 0.658 56.753 56.100 -0.008 0.000 0.973 207 R CB -0.358 29.913 30.300 -0.049 0.000 0.869 207 R HN 0.162 nan 8.270 nan 0.000 0.440 208 N N 1.415 120.012 118.700 -0.171 0.000 2.468 208 N HA -0.082 4.643 4.740 -0.025 0.000 0.265 208 N C -0.945 174.376 175.510 -0.315 0.000 1.199 208 N CA 0.529 53.353 53.050 -0.376 0.000 0.928 208 N CB 0.544 38.520 38.487 -0.850 0.000 1.059 208 N HN 0.354 nan 8.380 nan 0.000 0.467 209 H N 2.419 121.166 119.070 -0.538 0.000 2.511 209 H HA 0.326 4.867 4.556 -0.025 0.000 0.328 209 H C -0.981 173.968 175.328 -0.632 0.000 1.044 209 H CA -0.752 54.878 56.048 -0.695 0.000 1.212 209 H CB 0.495 29.956 29.762 -0.502 0.000 1.428 209 H HN 0.305 nan 8.280 nan 0.000 0.483 210 F N 4.354 124.249 119.950 -0.091 0.000 2.458 210 F HA 0.427 4.940 4.527 -0.025 0.000 0.336 210 F C 0.229 176.017 175.800 -0.020 0.000 1.114 210 F CA -0.818 57.210 58.000 0.047 0.000 0.987 210 F CB 1.565 40.715 39.000 0.251 0.000 1.130 210 F HN 0.403 nan 8.300 nan 0.000 0.458 211 R N 2.590 123.213 120.500 0.205 0.000 2.574 211 R HA 0.625 4.950 4.340 -0.025 0.000 0.288 211 R C -1.890 174.506 176.300 0.160 0.000 1.004 211 R CA -0.512 55.649 56.100 0.102 0.000 0.895 211 R CB 1.693 31.908 30.300 -0.142 0.000 1.191 211 R HN 0.885 nan 8.270 nan 0.000 0.444 212 c N 4.142 122.693 118.600 -0.081 0.000 2.295 212 c HA 0.462 5.017 4.570 -0.025 0.000 0.331 212 c C -0.474 173.483 174.090 -0.221 0.000 1.280 212 c CA -0.212 55.842 56.329 -0.459 0.000 1.746 212 c CB 1.057 43.108 42.510 -0.765 0.000 2.328 212 c HN 0.920 nan 8.230 nan 0.000 0.521 213 Q N 4.576 124.284 119.800 -0.154 0.000 2.330 213 Q HA 0.684 5.009 4.340 -0.025 0.000 0.269 213 Q C -1.741 174.207 176.000 -0.087 0.000 1.022 213 Q CA -0.470 55.286 55.803 -0.079 0.000 0.796 213 Q CB 1.858 30.604 28.738 0.013 0.000 1.271 213 Q HN 0.690 nan 8.270 nan 0.000 0.450 214 V N 4.311 124.166 119.914 -0.098 0.000 2.409 214 V HA 0.257 4.362 4.120 -0.025 0.000 0.291 214 V C -0.474 175.566 176.094 -0.089 0.000 1.020 214 V CA -0.675 61.563 62.300 -0.103 0.000 0.848 214 V CB 1.543 33.284 31.823 -0.137 0.000 0.990 214 V HN 0.799 nan 8.190 nan 0.000 0.430 215 Q N 4.077 123.827 119.800 -0.084 0.000 2.294 215 Q HA 0.409 4.734 4.340 -0.025 0.000 0.257 215 Q C -1.354 174.537 176.000 -0.180 0.000 0.955 215 Q CA -0.447 55.271 55.803 -0.142 0.000 0.936 215 Q CB 0.912 29.554 28.738 -0.159 0.000 1.188 215 Q HN 0.670 nan 8.270 nan 0.000 0.420 216 F N 5.531 125.283 119.950 -0.329 0.000 2.388 216 F HA 0.309 4.822 4.527 -0.024 0.000 0.358 216 F C -0.811 174.808 175.800 -0.302 0.000 1.122 216 F CA -0.681 57.154 58.000 -0.275 0.000 1.056 216 F CB 0.714 39.595 39.000 -0.197 0.000 1.155 216 F HN 0.569 nan 8.300 nan 0.000 0.461 217 H N 5.785 124.505 119.070 -0.584 0.000 2.782 217 H HA 0.360 4.901 4.556 -0.024 0.000 0.285 217 H C 0.391 175.199 175.328 -0.868 0.000 1.093 217 H CA 0.137 55.893 56.048 -0.486 0.000 1.410 217 H CB 0.947 30.577 29.762 -0.221 0.000 1.439 217 H HN 0.912 nan 8.280 nan 0.000 0.469 218 G N 2.859 111.351 108.800 -0.513 0.000 3.341 218 G HA2 0.389 4.334 3.960 -0.025 0.000 0.177 218 G HA3 0.389 4.334 3.960 -0.025 0.000 0.177 218 G C -0.041 174.781 174.900 -0.129 0.000 1.236 218 G CA -0.714 44.167 45.100 -0.365 0.000 0.888 218 G HN 0.419 nan 8.290 nan 0.000 0.644 219 L N 0.711 121.902 121.223 -0.052 0.000 2.418 219 L HA 0.465 4.790 4.340 -0.025 0.000 0.265 219 L C 0.847 177.702 176.870 -0.026 0.000 1.143 219 L CA -0.351 54.470 54.840 -0.031 0.000 0.809 219 L CB 1.460 43.499 42.059 -0.032 0.000 1.124 219 L HN 0.411 nan 8.230 nan 0.000 0.456 220 S N -0.382 115.314 115.700 -0.007 0.000 2.713 220 S HA 0.160 4.615 4.470 -0.025 0.000 0.277 220 S C 0.958 175.561 174.600 0.004 0.000 1.168 220 S CA -0.609 57.590 58.200 -0.003 0.000 0.994 220 S CB 0.963 64.165 63.200 0.002 0.000 1.054 220 S HN 0.628 nan 8.310 nan 0.000 0.555 221 E N 1.162 121.365 120.200 0.005 0.000 2.153 221 E HA -0.148 4.188 4.350 -0.025 0.000 0.194 221 E C 1.711 178.327 176.600 0.027 0.000 0.988 221 E CA 0.841 57.249 56.400 0.013 0.000 0.811 221 E CB -0.269 29.437 29.700 0.009 0.000 0.746 221 E HN 0.787 nan 8.360 nan 0.000 0.466 222 E N 1.324 121.539 120.200 0.024 0.000 2.274 222 E HA -0.111 4.225 4.350 -0.025 0.000 0.194 222 E C -0.203 176.425 176.600 0.046 0.000 0.996 222 E CA 0.227 56.644 56.400 0.029 0.000 0.840 222 E CB 0.175 29.886 29.700 0.019 0.000 0.772 222 E HN 0.033 nan 8.360 nan 0.000 0.491 223 D N 1.989 122.422 120.400 0.056 0.000 2.455 223 D HA 0.038 4.663 4.640 -0.025 0.000 0.241 223 D C -0.270 176.109 176.300 0.131 0.000 1.138 223 D CA 0.507 54.562 54.000 0.090 0.000 0.877 223 D CB 0.865 41.725 40.800 0.100 0.000 1.187 223 D HN 0.044 nan 8.370 nan 0.000 0.451 224 K N 1.523 122.009 120.400 0.143 0.000 2.185 224 K HA 0.346 4.652 4.320 -0.025 0.000 0.271 224 K C -0.280 176.490 176.600 0.283 0.000 1.013 224 K CA -0.536 55.845 56.287 0.157 0.000 0.943 224 K CB 1.915 34.466 32.500 0.085 0.000 0.998 224 K HN 0.463 nan 8.250 nan 0.000 0.468 225 W N 3.725 125.035 121.300 0.016 0.000 3.425 225 W HA 0.239 4.885 4.660 -0.025 0.000 0.318 225 W C -2.515 174.012 176.519 0.013 0.000 1.201 225 W CA -1.690 55.666 57.345 0.018 0.000 1.212 225 W CB 1.119 30.593 29.460 0.024 0.000 1.355 225 W HN 0.484 nan 8.180 nan 0.000 0.515 226 P HA -0.050 nan 4.420 nan 0.000 0.272 226 P C 0.535 177.778 177.300 -0.095 0.000 1.239 226 P CA 0.553 63.440 63.100 -0.354 0.000 0.807 226 P CB 0.765 32.133 31.700 -0.553 0.000 0.951 227 E N -0.396 119.773 120.200 -0.052 0.000 2.318 227 E HA -0.022 4.313 4.350 -0.025 0.000 0.193 227 E C 1.987 178.607 176.600 0.033 0.000 0.998 227 E CA 0.615 57.028 56.400 0.020 0.000 0.859 227 E CB -0.278 29.416 29.700 -0.011 0.000 0.812 227 E HN 0.656 nan 8.360 nan 0.000 0.492 228 G N 1.277 110.067 108.800 -0.015 0.000 2.639 228 G HA2 -0.267 3.679 3.960 -0.025 0.000 0.216 228 G HA3 -0.267 3.679 3.960 -0.025 0.000 0.216 228 G C 0.966 175.920 174.900 0.090 0.000 1.267 228 G CA 1.062 46.168 45.100 0.011 0.000 0.801 228 G HN 0.323 nan 8.290 nan 0.000 0.592 229 S N 0.067 115.881 115.700 0.190 0.000 2.739 229 S HA 0.651 5.106 4.470 -0.025 0.000 0.306 229 S C -2.925 171.910 174.600 0.391 0.000 1.115 229 S CA -1.344 57.027 58.200 0.284 0.000 0.985 229 S CB 1.830 65.225 63.200 0.324 0.000 1.133 229 S HN 0.026 nan 8.310 nan 0.000 0.541 230 P HA 0.197 nan 4.420 nan 0.000 0.267 230 P C -1.006 176.185 177.300 -0.183 0.000 1.205 230 P CA -0.209 62.922 63.100 0.052 0.000 0.765 230 P CB 0.258 31.957 31.700 -0.001 0.000 0.828 231 K N 5.228 125.386 120.400 -0.403 0.000 2.416 231 K HA 0.101 4.407 4.320 -0.025 0.000 0.283 231 K C -1.987 174.224 176.600 -0.648 0.000 1.037 231 K CA -1.471 54.223 56.287 -0.988 0.000 0.995 231 K CB -0.003 32.172 32.500 -0.543 0.000 0.938 231 K HN 0.263 nan 8.250 nan 0.000 0.475 232 P HA 0.009 nan 4.420 nan 0.000 0.230 232 P C -0.373 176.866 177.300 -0.103 0.000 1.791 232 P CA -0.322 62.576 63.100 -0.336 0.000 1.020 232 P CB -0.129 31.399 31.700 -0.286 0.000 1.977 233 V N -0.907 118.950 119.914 -0.095 0.000 3.170 233 V HA 0.418 4.523 4.120 -0.025 0.000 0.309 233 V C 0.614 176.745 176.094 0.062 0.000 1.071 233 V CA -0.493 61.789 62.300 -0.030 0.000 1.063 233 V CB -0.012 31.777 31.823 -0.057 0.000 1.123 233 V HN 0.106 nan 8.190 nan 0.000 0.464 234 T N 3.799 118.356 114.554 0.005 0.000 2.908 234 T HA 0.371 4.706 4.350 -0.025 0.000 0.301 234 T C -0.067 174.628 174.700 -0.008 0.000 1.019 234 T CA 0.530 62.614 62.100 -0.027 0.000 1.152 234 T CB -0.438 68.391 68.868 -0.064 0.000 0.966 234 T HN 1.060 nan 8.240 nan 0.000 0.540 235 Q N 2.290 122.094 119.800 0.008 0.000 2.647 235 Q HA 0.380 4.705 4.340 -0.025 0.000 0.283 235 Q C -1.863 174.116 176.000 -0.036 0.000 0.943 235 Q CA -1.212 54.581 55.803 -0.016 0.000 0.813 235 Q CB 1.120 29.856 28.738 -0.003 0.000 1.477 235 Q HN 0.323 nan 8.270 nan 0.000 0.393 236 N N 1.053 119.715 118.700 -0.062 0.000 2.430 236 N HA 0.624 5.350 4.740 -0.025 0.000 0.292 236 N C -1.127 174.337 175.510 -0.077 0.000 1.051 236 N CA -0.247 52.756 53.050 -0.077 0.000 0.917 236 N CB 1.284 39.714 38.487 -0.095 0.000 1.164 236 N HN 0.539 nan 8.380 nan 0.000 0.484 237 I N 0.781 121.303 120.570 -0.080 0.000 2.466 237 I HA 0.340 4.495 4.170 -0.025 0.000 0.289 237 I C -0.300 175.771 176.117 -0.077 0.000 1.026 237 I CA -0.372 60.884 61.300 -0.074 0.000 1.078 237 I CB 1.690 39.646 38.000 -0.074 0.000 1.249 237 I HN 0.258 nan 8.210 nan 0.000 0.429 238 S N 3.539 119.199 115.700 -0.067 0.000 2.634 238 S HA 0.919 5.374 4.470 -0.025 0.000 0.296 238 S C -0.832 173.751 174.600 -0.027 0.000 1.104 238 S CA -0.740 57.419 58.200 -0.068 0.000 0.920 238 S CB 2.272 65.417 63.200 -0.093 0.000 1.111 238 S HN 0.709 nan 8.310 nan 0.000 0.493 239 A N 1.540 124.349 122.820 -0.019 0.000 2.449 239 A HA 0.812 5.118 4.320 -0.025 0.000 0.302 239 A C -0.867 176.754 177.584 0.061 0.000 1.048 239 A CA -0.773 51.283 52.037 0.030 0.000 0.708 239 A CB 1.261 20.279 19.000 0.031 0.000 1.274 239 A HN 0.845 nan 8.150 nan 0.000 0.410 240 E N 0.494 120.760 120.200 0.110 0.000 2.446 240 E HA 0.858 5.194 4.350 -0.025 0.000 0.276 240 E C -0.688 176.008 176.600 0.160 0.000 0.969 240 E CA -0.973 55.493 56.400 0.110 0.000 0.800 240 E CB 2.137 31.882 29.700 0.076 0.000 1.341 240 E HN 1.533 nan 8.360 nan 0.000 0.460 241 A N 0.417 123.302 122.820 0.110 0.000 2.601 241 A HA 0.572 4.877 4.320 -0.025 0.000 0.291 241 A C -1.977 175.745 177.584 0.229 0.000 1.075 241 A CA -0.858 51.372 52.037 0.321 0.000 0.671 241 A CB 1.239 20.488 19.000 0.415 0.000 1.277 241 A HN 0.572 nan 8.150 nan 0.000 0.417 242 W N 0.423 121.897 121.300 0.290 0.000 2.719 242 W HA 0.558 5.203 4.660 -0.024 0.000 0.352 242 W C 0.679 177.191 176.519 -0.011 0.000 1.085 242 W CA -0.419 57.045 57.345 0.198 0.000 1.187 242 W CB 1.992 31.458 29.460 0.009 0.000 1.417 242 W HN 1.177 nan 8.180 nan 0.000 0.557 243 G N 1.621 110.486 108.800 0.109 0.000 2.544 243 G HA2 0.468 4.413 3.960 -0.025 0.000 0.242 243 G HA3 0.468 4.413 3.960 -0.025 0.000 0.242 243 G C -0.493 174.152 174.900 -0.426 0.000 1.247 243 G CA -0.408 44.413 45.100 -0.465 0.000 0.840 243 G HN 0.447 nan 8.290 nan 0.000 0.578 244 R N 0.475 120.587 120.500 -0.647 0.000 2.808 244 R HA 0.696 5.021 4.340 -0.025 0.000 0.272 244 R C -0.029 176.183 176.300 -0.148 0.000 0.995 244 R CA -0.826 55.115 56.100 -0.264 0.000 0.917 244 R CB 1.456 31.679 30.300 -0.128 0.000 1.217 244 R HN 0.654 nan 8.270 nan 0.000 0.471 245 A N 0.000 122.755 122.820 -0.108 0.000 2.254 245 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 245 A CA 0.000 51.923 52.037 -0.190 0.000 0.836 245 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486