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 1fyt_1_D DATA FIRST_RESID 1 DATA SEQUENCE QSVTQLGSHV SVSEGALVLL RcNYSSSVPP YLFWYVQYPN QGLQLLLKYT DATA SEQUENCE SAATLVKGIN GFEAEFKKSE TSFHLTKPSA HMSDAAEYFc AVSESPFGNX DATA SEQUENCE XEKLTFGTGT RLTIIPNIQN PDPAVYQLRX XXSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.033 176.000 0.054 0.000 1.003 1 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 1 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 2 S N -0.593 115.153 115.700 0.077 0.000 2.615 2 S HA 0.902 5.372 4.470 0.001 0.000 0.269 2 S C -1.146 173.515 174.600 0.101 0.000 1.161 2 S CA -0.540 57.705 58.200 0.074 0.000 0.817 2 S CB 1.816 65.055 63.200 0.064 0.000 1.131 2 S HN 0.773 nan 8.310 nan 0.000 0.467 3 V N -1.128 118.838 119.914 0.087 0.000 2.971 3 V HA 0.961 5.082 4.120 0.001 0.000 0.309 3 V C -0.482 175.664 176.094 0.087 0.000 1.130 3 V CA -0.290 62.068 62.300 0.097 0.000 0.964 3 V CB 1.176 33.040 31.823 0.067 0.000 1.029 3 V HN 1.454 nan 8.190 nan 0.000 0.427 4 T N 0.124 114.732 114.554 0.090 0.000 2.886 4 T HA 0.670 5.021 4.350 0.001 0.000 0.292 4 T C -0.767 174.000 174.700 0.111 0.000 1.012 4 T CA -0.511 61.644 62.100 0.090 0.000 0.982 4 T CB 2.077 70.989 68.868 0.073 0.000 1.018 4 T HN 0.807 nan 8.240 nan 0.000 0.451 5 Q N 2.094 121.963 119.800 0.115 0.000 2.607 5 Q HA 0.346 4.687 4.340 0.001 0.000 0.247 5 Q C -0.964 175.103 176.000 0.112 0.000 1.033 5 Q CA -0.829 55.059 55.803 0.141 0.000 0.769 5 Q CB 1.236 30.062 28.738 0.147 0.000 1.169 5 Q HN 0.664 nan 8.270 nan 0.000 0.508 6 L N 2.214 123.499 121.223 0.103 0.000 2.534 6 L HA 0.302 4.643 4.340 0.001 0.000 0.271 6 L C 0.434 177.338 176.870 0.056 0.000 1.178 6 L CA 1.545 56.427 54.840 0.070 0.000 0.907 6 L CB 0.231 42.322 42.059 0.055 0.000 1.164 6 L HN 0.673 nan 8.230 nan 0.000 0.482 7 G N 3.119 111.949 108.800 0.051 0.000 2.860 7 G HA2 -0.168 3.793 3.960 0.001 0.000 0.547 7 G HA3 -0.168 3.793 3.960 0.001 0.000 0.547 7 G C 0.436 175.355 174.900 0.032 0.000 1.103 7 G CA -0.087 45.039 45.100 0.045 0.000 1.126 7 G HN 0.769 nan 8.290 nan 0.000 0.490 8 S N 1.144 116.863 115.700 0.033 0.000 2.436 8 S HA 0.072 4.543 4.470 0.001 0.000 0.228 8 S C 0.829 175.274 174.600 -0.258 0.000 1.014 8 S CA 0.909 59.072 58.200 -0.062 0.000 0.950 8 S CB 0.147 63.351 63.200 0.006 0.000 0.784 8 S HN 0.774 nan 8.310 nan 0.000 0.504 9 H N -0.016 119.076 119.070 0.036 0.000 2.744 9 H HA 0.517 5.074 4.556 0.001 0.000 0.339 9 H C -1.406 173.937 175.328 0.025 0.000 1.004 9 H CA -0.329 55.739 56.048 0.034 0.000 1.257 9 H CB 1.678 31.462 29.762 0.037 0.000 1.552 9 H HN -0.058 nan 8.280 nan 0.000 0.522 10 V N 2.963 122.941 119.914 0.106 0.000 2.531 10 V HA 0.207 4.328 4.120 0.001 0.000 0.301 10 V C 0.053 176.184 176.094 0.062 0.000 1.034 10 V CA -0.579 61.757 62.300 0.060 0.000 0.865 10 V CB 1.931 33.757 31.823 0.005 0.000 0.995 10 V HN 0.707 nan 8.190 nan 0.000 0.424 11 S N 3.686 119.418 115.700 0.053 0.000 2.508 11 S HA 0.798 5.269 4.470 0.001 0.000 0.284 11 S C -0.466 174.148 174.600 0.024 0.000 1.192 11 S CA -0.546 57.681 58.200 0.046 0.000 1.070 11 S CB 1.675 64.901 63.200 0.043 0.000 1.004 11 S HN 0.500 nan 8.310 nan 0.000 0.493 12 V N 2.495 122.423 119.914 0.023 0.000 2.808 12 V HA 0.426 4.547 4.120 0.001 0.000 0.308 12 V C -0.263 175.837 176.094 0.009 0.000 1.099 12 V CA -1.056 61.248 62.300 0.007 0.000 0.920 12 V CB 2.280 34.102 31.823 -0.002 0.000 1.014 12 V HN 0.950 nan 8.190 nan 0.000 0.425 13 S N 2.285 117.984 115.700 -0.001 0.000 2.565 13 S HA 0.462 4.932 4.470 0.001 0.000 0.274 13 S C -0.045 174.548 174.600 -0.012 0.000 1.309 13 S CA -0.850 57.347 58.200 -0.006 0.000 1.043 13 S CB 0.697 63.890 63.200 -0.011 0.000 0.939 13 S HN 0.901 nan 8.310 nan 0.000 0.504 14 E N 1.115 121.307 120.200 -0.014 0.000 2.436 14 E HA 0.382 4.733 4.350 0.001 0.000 0.262 14 E C 1.158 177.734 176.600 -0.040 0.000 1.063 14 E CA -0.294 56.093 56.400 -0.023 0.000 0.944 14 E CB -0.350 29.331 29.700 -0.032 0.000 0.950 14 E HN 1.051 nan 8.360 nan 0.000 0.444 15 G N 1.045 109.815 108.800 -0.050 0.000 2.267 15 G HA2 -0.343 3.618 3.960 0.001 0.000 0.257 15 G HA3 -0.343 3.618 3.960 0.001 0.000 0.257 15 G C 0.401 175.271 174.900 -0.049 0.000 0.998 15 G CA 0.225 45.291 45.100 -0.057 0.000 0.620 15 G HN 1.020 nan 8.290 nan 0.000 0.529 16 A N -0.392 122.403 122.820 -0.042 0.000 2.246 16 A HA 0.817 5.138 4.320 0.001 0.000 0.291 16 A C 0.299 177.853 177.584 -0.050 0.000 1.103 16 A CA -0.002 52.011 52.037 -0.040 0.000 0.844 16 A CB 0.751 19.733 19.000 -0.030 0.000 1.136 16 A HN 1.404 nan 8.150 nan 0.000 0.500 17 L N 1.008 122.201 121.223 -0.049 0.000 2.418 17 L HA 0.401 4.742 4.340 0.001 0.000 0.274 17 L C -0.505 176.328 176.870 -0.063 0.000 1.135 17 L CA 0.363 55.167 54.840 -0.060 0.000 0.870 17 L CB 0.635 42.662 42.059 -0.053 0.000 1.154 17 L HN 0.331 nan 8.230 nan 0.000 0.462 18 V N 6.931 126.799 119.914 -0.077 0.000 2.383 18 V HA 0.386 4.507 4.120 0.001 0.000 0.275 18 V C -0.362 175.676 176.094 -0.095 0.000 1.036 18 V CA -0.485 61.769 62.300 -0.076 0.000 0.889 18 V CB 1.339 33.132 31.823 -0.051 0.000 0.985 18 V HN 0.610 nan 8.190 nan 0.000 0.459 19 L N 7.206 128.359 121.223 -0.115 0.000 2.446 19 L HA 0.633 4.974 4.340 0.001 0.000 0.268 19 L C -1.331 175.435 176.870 -0.173 0.000 0.975 19 L CA -0.155 54.600 54.840 -0.141 0.000 0.848 19 L CB 1.502 43.485 42.059 -0.126 0.000 1.225 19 L HN 0.441 nan 8.230 nan 0.000 0.410 20 L N 5.170 126.252 121.223 -0.234 0.000 2.298 20 L HA 0.554 4.895 4.340 0.001 0.000 0.284 20 L C 0.266 177.146 176.870 0.017 0.000 1.013 20 L CA -0.192 54.534 54.840 -0.191 0.000 0.824 20 L CB 1.451 43.246 42.059 -0.440 0.000 1.221 20 L HN 0.522 nan 8.230 nan 0.000 0.418 21 R N 1.669 122.223 120.500 0.089 0.000 2.490 21 R HA 0.530 4.871 4.340 0.001 0.000 0.280 21 R C -0.683 175.931 176.300 0.524 0.000 1.077 21 R CA -0.104 56.137 56.100 0.235 0.000 1.065 21 R CB 0.910 31.209 30.300 -0.001 0.000 1.003 21 R HN 0.627 nan 8.270 nan 0.000 0.470 22 c N 3.693 122.706 118.600 0.689 0.000 2.705 22 c HA 0.420 4.991 4.570 0.001 0.000 0.369 22 c C -1.510 172.742 174.090 0.270 0.000 1.069 22 c CA -0.738 55.833 56.329 0.404 0.000 1.260 22 c CB 0.526 43.237 42.510 0.334 0.000 1.764 22 c HN 0.842 nan 8.230 nan 0.000 0.469 23 N N 3.393 122.195 118.700 0.170 0.000 2.272 23 N HA 0.654 5.395 4.740 0.001 0.000 0.305 23 N C -1.432 174.117 175.510 0.064 0.000 1.103 23 N CA -0.201 52.870 53.050 0.035 0.000 0.791 23 N CB 2.249 40.739 38.487 0.006 0.000 1.356 23 N HN 0.802 nan 8.380 nan 0.000 0.486 24 Y N -1.931 118.382 120.300 0.022 0.000 2.605 24 Y HA 0.684 5.235 4.550 0.002 0.000 0.343 24 Y C -0.819 175.086 175.900 0.007 0.000 1.036 24 Y CA -1.095 57.013 58.100 0.014 0.000 1.065 24 Y CB 1.213 39.678 38.460 0.008 0.000 1.288 24 Y HN 0.214 nan 8.280 nan 0.000 0.481 25 S N 1.654 117.519 115.700 0.275 0.000 2.707 25 S HA 0.627 5.097 4.470 0.001 0.000 0.312 25 S C -1.262 173.474 174.600 0.228 0.000 1.116 25 S CA -0.594 57.715 58.200 0.181 0.000 1.078 25 S CB 0.810 64.062 63.200 0.087 0.000 0.997 25 S HN 0.715 nan 8.310 nan 0.000 0.477 26 S N 1.890 117.738 115.700 0.248 0.000 2.668 26 S HA 0.320 4.791 4.470 0.001 0.000 0.277 26 S C 0.540 175.195 174.600 0.093 0.000 1.170 26 S CA -0.632 57.648 58.200 0.133 0.000 0.994 26 S CB 0.940 64.171 63.200 0.053 0.000 1.051 26 S HN 0.668 nan 8.310 nan 0.000 0.484 27 S N 2.978 118.710 115.700 0.054 0.000 2.701 27 S HA 0.351 4.822 4.470 0.001 0.000 0.220 27 S C 0.430 175.043 174.600 0.023 0.000 0.954 27 S CA -0.226 57.996 58.200 0.038 0.000 0.936 27 S CB -0.012 63.205 63.200 0.029 0.000 0.777 27 S HN 0.542 nan 8.310 nan 0.000 0.518 28 V N 0.635 120.555 119.914 0.010 0.000 3.182 28 V HA 0.494 4.615 4.120 0.001 0.000 0.308 28 V C -2.842 173.207 176.094 -0.075 0.000 1.240 28 V CA -2.470 59.821 62.300 -0.016 0.000 1.063 28 V CB 2.075 33.895 31.823 -0.004 0.000 1.076 28 V HN -0.014 nan 8.190 nan 0.000 0.446 29 P HA 0.203 nan 4.420 nan 0.000 0.260 29 P C -2.667 174.309 177.300 -0.541 0.000 1.207 29 P CA -0.518 62.418 63.100 -0.273 0.000 0.780 29 P CB -0.134 31.420 31.700 -0.244 0.000 0.789 30 P HA 0.128 nan 4.420 nan 0.000 0.271 30 P C -1.137 175.571 177.300 -0.987 0.000 1.216 30 P CA 0.184 62.875 63.100 -0.681 0.000 0.776 30 P CB 0.418 31.639 31.700 -0.799 0.000 0.881 31 Y N 1.684 121.781 120.300 -0.338 0.000 2.329 31 Y HA 0.459 5.010 4.550 0.001 0.000 0.328 31 Y C -0.073 175.571 175.900 -0.427 0.000 0.992 31 Y CA -0.770 57.084 58.100 -0.410 0.000 1.151 31 Y CB 1.277 39.575 38.460 -0.270 0.000 1.150 31 Y HN 0.096 nan 8.280 nan 0.000 0.450 32 L N 3.943 124.820 121.223 -0.576 0.000 2.330 32 L HA 0.703 5.044 4.340 0.001 0.000 0.271 32 L C -1.171 175.310 176.870 -0.648 0.000 1.013 32 L CA -0.768 53.778 54.840 -0.490 0.000 0.816 32 L CB 1.437 43.085 42.059 -0.685 0.000 1.287 32 L HN 0.394 nan 8.230 nan 0.000 0.435 33 F N -0.578 119.345 119.950 -0.044 0.000 2.588 33 F HA 0.431 4.958 4.527 0.001 0.000 0.310 33 F C -1.051 174.753 175.800 0.008 0.000 1.082 33 F CA -0.896 57.122 58.000 0.029 0.000 0.929 33 F CB 1.459 40.442 39.000 -0.028 0.000 1.254 33 F HN 0.278 nan 8.300 nan 0.000 0.455 34 W N 2.299 123.749 121.300 0.251 0.000 2.411 34 W HA 0.607 5.267 4.660 0.001 0.000 0.317 34 W C -1.337 175.213 176.519 0.052 0.000 1.030 34 W CA -0.547 56.917 57.345 0.198 0.000 1.239 34 W CB 1.329 30.845 29.460 0.094 0.000 1.304 34 W HN 0.355 nan 8.180 nan 0.000 0.437 35 Y N 2.475 123.080 120.300 0.508 0.000 2.446 35 Y HA 0.637 5.188 4.550 0.002 0.000 0.338 35 Y C -0.158 175.887 175.900 0.241 0.000 1.055 35 Y CA -1.033 57.285 58.100 0.362 0.000 1.101 35 Y CB 1.900 40.594 38.460 0.392 0.000 1.221 35 Y HN 0.076 nan 8.280 nan 0.000 0.460 36 V N 3.376 123.373 119.914 0.137 0.000 2.680 36 V HA 0.459 4.580 4.120 0.001 0.000 0.309 36 V C -1.231 174.690 176.094 -0.289 0.000 1.052 36 V CA -0.532 61.548 62.300 -0.368 0.000 0.908 36 V CB 1.933 33.265 31.823 -0.819 0.000 1.001 36 V HN 0.865 nan 8.190 nan 0.000 0.431 37 Q N 4.796 124.379 119.800 -0.362 0.000 2.607 37 Q HA 0.399 4.740 4.340 0.001 0.000 0.247 37 Q C -1.667 174.202 176.000 -0.218 0.000 1.033 37 Q CA -0.577 55.134 55.803 -0.154 0.000 0.769 37 Q CB 0.776 29.561 28.738 0.078 0.000 1.169 37 Q HN 0.790 nan 8.270 nan 0.000 0.508 38 Y N 2.364 122.630 120.300 -0.057 0.000 2.457 38 Y HA 0.133 4.684 4.550 0.001 0.000 0.341 38 Y C -1.798 174.099 175.900 -0.006 0.000 1.240 38 Y CA -1.621 56.456 58.100 -0.039 0.000 1.437 38 Y CB -0.064 38.386 38.460 -0.016 0.000 1.328 38 Y HN 0.541 nan 8.280 nan 0.000 0.588 39 P HA -0.101 nan 4.420 nan 0.000 0.261 39 P C -0.480 176.875 177.300 0.092 0.000 1.173 39 P CA 0.962 64.128 63.100 0.110 0.000 0.760 39 P CB 0.086 31.846 31.700 0.100 0.000 0.783 40 N N -0.063 118.677 118.700 0.068 0.000 2.747 40 N HA -0.223 4.518 4.740 0.001 0.000 0.249 40 N C -0.188 175.354 175.510 0.054 0.000 1.107 40 N CA 0.668 53.749 53.050 0.052 0.000 0.707 40 N CB -1.056 37.457 38.487 0.043 0.000 1.054 40 N HN 0.604 nan 8.380 nan 0.000 0.555 41 Q N -1.897 117.942 119.800 0.064 0.000 2.707 41 Q HA 0.661 5.002 4.340 0.001 0.000 0.307 41 Q C -0.156 175.873 176.000 0.049 0.000 0.934 41 Q CA -0.919 54.922 55.803 0.062 0.000 0.753 41 Q CB 0.868 29.662 28.738 0.092 0.000 1.478 41 Q HN 0.022 nan 8.270 nan 0.000 0.458 42 G N 0.205 109.031 108.800 0.043 0.000 2.547 42 G HA2 0.481 4.442 3.960 0.001 0.000 0.291 42 G HA3 0.481 4.442 3.960 0.001 0.000 0.291 42 G C -0.718 174.207 174.900 0.041 0.000 1.211 42 G CA -0.826 44.286 45.100 0.020 0.000 0.950 42 G HN 0.286 nan 8.290 nan 0.000 0.504 43 L N 0.330 121.561 121.223 0.014 0.000 2.455 43 L HA 0.186 4.527 4.340 0.001 0.000 0.272 43 L C 0.815 177.811 176.870 0.210 0.000 1.174 43 L CA 0.869 55.760 54.840 0.084 0.000 0.869 43 L CB 0.682 42.713 42.059 -0.047 0.000 1.130 43 L HN 0.455 nan 8.230 nan 0.000 0.474 44 Q N 2.624 122.585 119.800 0.268 0.000 2.342 44 Q HA 0.460 4.801 4.340 0.001 0.000 0.267 44 Q C -0.877 175.296 176.000 0.289 0.000 1.038 44 Q CA -0.957 55.004 55.803 0.264 0.000 0.832 44 Q CB 2.701 31.547 28.738 0.178 0.000 1.323 44 Q HN 0.475 nan 8.270 nan 0.000 0.448 45 L N 3.969 125.284 121.223 0.154 0.000 2.410 45 L HA 0.080 4.421 4.340 0.001 0.000 0.273 45 L C 0.382 177.245 176.870 -0.011 0.000 1.144 45 L CA 0.278 54.995 54.840 -0.205 0.000 0.863 45 L CB 0.541 42.531 42.059 -0.117 0.000 1.140 45 L HN 0.812 nan 8.230 nan 0.000 0.463 46 L N 5.267 126.494 121.223 0.006 0.000 2.189 46 L HA 0.098 4.439 4.340 0.001 0.000 0.199 46 L C -0.274 176.667 176.870 0.120 0.000 1.074 46 L CA 0.626 55.523 54.840 0.094 0.000 0.783 46 L CB 0.404 42.513 42.059 0.083 0.000 0.955 46 L HN 0.602 nan 8.230 nan 0.000 0.460 47 L N -2.771 118.541 121.223 0.149 0.000 2.838 47 L HA 0.462 4.803 4.340 0.001 0.000 0.266 47 L C -1.302 175.696 176.870 0.212 0.000 1.040 47 L CA -0.953 53.994 54.840 0.177 0.000 0.906 47 L CB 1.525 43.705 42.059 0.200 0.000 1.501 47 L HN -0.023 nan 8.230 nan 0.000 0.407 48 K N -0.273 120.220 120.400 0.154 0.000 2.527 48 K HA 0.549 4.870 4.320 0.001 0.000 0.260 48 K C -1.996 174.582 176.600 -0.036 0.000 0.937 48 K CA -0.733 55.527 56.287 -0.045 0.000 0.826 48 K CB 2.411 34.757 32.500 -0.256 0.000 1.359 48 K HN 0.697 nan 8.250 nan 0.000 0.434 49 Y N 2.128 122.185 120.300 -0.405 0.000 2.434 49 Y HA 0.199 4.750 4.550 0.001 0.000 0.341 49 Y C 0.305 175.921 175.900 -0.473 0.000 0.965 49 Y CA -0.251 57.569 58.100 -0.467 0.000 1.205 49 Y CB 1.210 39.084 38.460 -0.975 0.000 1.121 49 Y HN 0.807 nan 8.280 nan 0.000 0.507 50 T N 0.436 114.502 114.554 -0.814 0.000 3.186 50 T HA 0.147 4.498 4.350 0.001 0.000 0.257 50 T C 0.990 175.244 174.700 -0.743 0.000 1.029 50 T CA 0.313 62.051 62.100 -0.602 0.000 0.916 50 T CB -0.701 67.946 68.868 -0.369 0.000 1.041 50 T HN 1.205 nan 8.240 nan 0.000 0.562 51 S N -0.736 114.022 115.700 -1.570 0.000 2.929 51 S HA -0.315 4.156 4.470 0.001 0.000 0.271 51 S C 1.690 176.046 174.600 -0.406 0.000 1.295 51 S CA 1.180 58.748 58.200 -1.054 0.000 1.277 51 S CB -2.119 60.733 63.200 -0.580 0.000 1.557 51 S HN 1.405 nan 8.310 nan 0.000 0.666 52 A N 1.900 124.517 122.820 -0.338 0.000 1.851 52 A HA 0.551 4.872 4.320 0.001 0.000 0.216 52 A C 1.435 178.990 177.584 -0.050 0.000 1.195 52 A CA 2.068 54.018 52.037 -0.144 0.000 0.622 52 A CB -0.989 17.945 19.000 -0.110 0.000 0.831 52 A HN 2.182 nan 8.150 nan 0.000 0.444 53 A N -3.475 119.343 122.820 -0.003 0.000 2.437 53 A HA 0.602 4.923 4.320 0.001 0.000 0.292 53 A C 0.652 178.392 177.584 0.260 0.000 1.173 53 A CA 0.417 52.518 52.037 0.106 0.000 0.785 53 A CB 0.641 19.697 19.000 0.093 0.000 1.351 53 A HN 0.089 nan 8.150 nan 0.000 0.431 54 T N -0.182 114.531 114.554 0.265 0.000 3.023 54 T HA 0.151 4.502 4.350 0.001 0.000 0.249 54 T C 0.052 174.933 174.700 0.302 0.000 1.050 54 T CA 0.632 62.936 62.100 0.340 0.000 1.088 54 T CB -0.261 68.760 68.868 0.255 0.000 0.946 54 T HN 0.363 nan 8.240 nan 0.000 0.480 55 L N 2.839 124.193 121.223 0.219 0.000 2.277 55 L HA 0.532 4.873 4.340 0.001 0.000 0.284 55 L C -0.963 176.021 176.870 0.189 0.000 1.028 55 L CA -0.491 54.458 54.840 0.183 0.000 0.835 55 L CB 0.858 42.985 42.059 0.114 0.000 1.215 55 L HN -0.164 nan 8.230 nan 0.000 0.425 56 V N 5.402 125.460 119.914 0.240 0.000 2.383 56 V HA 0.355 4.476 4.120 0.001 0.000 0.275 56 V C 0.171 176.351 176.094 0.144 0.000 1.036 56 V CA -0.710 61.722 62.300 0.220 0.000 0.889 56 V CB 1.052 33.087 31.823 0.354 0.000 0.985 56 V HN 0.615 nan 8.190 nan 0.000 0.459 57 K N 3.831 124.299 120.400 0.115 0.000 2.248 57 K HA 0.590 4.911 4.320 0.001 0.000 0.281 57 K C 0.465 177.128 176.600 0.105 0.000 1.054 57 K CA -0.168 56.174 56.287 0.091 0.000 0.903 57 K CB 1.784 34.325 32.500 0.069 0.000 1.077 57 K HN 0.855 nan 8.250 nan 0.000 0.474 58 G N 2.326 111.198 108.800 0.121 0.000 2.705 58 G HA2 0.493 4.454 3.960 0.001 0.000 0.299 58 G HA3 0.493 4.454 3.960 0.001 0.000 0.299 58 G C 0.101 175.091 174.900 0.152 0.000 1.315 58 G CA -0.997 44.190 45.100 0.144 0.000 1.045 58 G HN 0.693 nan 8.290 nan 0.000 0.517 59 I N -2.743 117.930 120.570 0.171 0.000 3.211 59 I HA 0.258 4.428 4.170 0.001 0.000 0.297 59 I C 0.262 176.519 176.117 0.233 0.000 1.095 59 I CA -0.501 60.900 61.300 0.169 0.000 1.239 59 I CB 0.449 38.546 38.000 0.161 0.000 1.455 59 I HN 0.497 nan 8.210 nan 0.000 0.630 60 N N 2.077 120.887 118.700 0.184 0.000 2.678 60 N HA -0.233 4.508 4.740 0.001 0.000 0.249 60 N C 0.902 176.464 175.510 0.086 0.000 1.119 60 N CA 1.400 54.559 53.050 0.182 0.000 0.718 60 N CB -1.700 36.985 38.487 0.330 0.000 1.060 60 N HN 1.358 nan 8.380 nan 0.000 0.552 61 G N -2.147 106.671 108.800 0.030 0.000 2.159 61 G HA2 -0.339 3.622 3.960 0.001 0.000 0.256 61 G HA3 -0.339 3.622 3.960 0.001 0.000 0.256 61 G C 0.036 174.802 174.900 -0.224 0.000 0.977 61 G CA 0.330 45.364 45.100 -0.110 0.000 0.652 61 G HN 0.389 nan 8.290 nan 0.000 0.531 62 F N 0.737 120.683 119.950 -0.006 0.000 2.371 62 F HA 0.682 5.209 4.527 0.001 0.000 0.329 62 F C 0.773 176.528 175.800 -0.074 0.000 1.107 62 F CA -0.221 57.739 58.000 -0.067 0.000 1.137 62 F CB 1.256 40.200 39.000 -0.093 0.000 1.214 62 F HN 0.129 nan 8.300 nan 0.000 0.536 63 E N 0.846 121.098 120.200 0.087 0.000 2.367 63 E HA 0.796 5.147 4.350 0.001 0.000 0.273 63 E C -1.826 174.728 176.600 -0.076 0.000 0.903 63 E CA -1.054 55.353 56.400 0.013 0.000 0.764 63 E CB 2.205 31.901 29.700 -0.007 0.000 1.252 63 E HN 0.690 nan 8.360 nan 0.000 0.446 64 A N 3.068 125.835 122.820 -0.088 0.000 2.517 64 A HA 0.406 4.727 4.320 0.001 0.000 0.297 64 A C -1.416 176.145 177.584 -0.039 0.000 1.050 64 A CA -0.627 51.259 52.037 -0.250 0.000 0.694 64 A CB 1.737 20.311 19.000 -0.709 0.000 1.277 64 A HN 0.597 nan 8.150 nan 0.000 0.400 65 E N 2.058 122.268 120.200 0.016 0.000 2.176 65 E HA 0.481 4.832 4.350 0.001 0.000 0.267 65 E C -1.641 175.146 176.600 0.312 0.000 0.893 65 E CA -0.582 55.922 56.400 0.174 0.000 0.761 65 E CB 1.005 30.756 29.700 0.085 0.000 1.133 65 E HN 0.550 nan 8.360 nan 0.000 0.409 66 F N 4.959 125.032 119.950 0.206 0.000 2.438 66 F HA 0.278 4.806 4.527 0.001 0.000 0.360 66 F C -0.575 175.182 175.800 -0.072 0.000 1.118 66 F CA -0.373 57.616 58.000 -0.018 0.000 1.164 66 F CB 0.397 38.961 39.000 -0.726 0.000 1.131 66 F HN 0.250 nan 8.300 nan 0.000 0.527 67 K N 7.345 127.376 120.400 -0.614 0.000 2.419 67 K HA 0.104 4.425 4.320 0.001 0.000 0.244 67 K C 0.946 177.086 176.600 -0.766 0.000 1.045 67 K CA -0.486 55.466 56.287 -0.558 0.000 1.004 67 K CB 1.375 33.702 32.500 -0.289 0.000 1.376 67 K HN 0.709 nan 8.250 nan 0.000 0.460 68 K N 1.513 121.366 120.400 -0.911 0.000 2.152 68 K HA -0.188 4.133 4.320 0.001 0.000 0.206 68 K C 1.707 178.132 176.600 -0.291 0.000 1.048 68 K CA 2.112 58.054 56.287 -0.575 0.000 0.933 68 K CB 0.179 32.523 32.500 -0.260 0.000 0.721 68 K HN 0.524 nan 8.250 nan 0.000 0.447 69 S N 0.346 115.897 115.700 -0.248 0.000 2.357 69 S HA -0.051 4.420 4.470 0.001 0.000 0.221 69 S C 1.524 176.019 174.600 -0.175 0.000 1.031 69 S CA 0.636 58.737 58.200 -0.163 0.000 0.982 69 S CB -0.078 63.051 63.200 -0.119 0.000 0.853 69 S HN 0.278 nan 8.310 nan 0.000 0.458 70 E N 0.838 120.914 120.200 -0.207 0.000 2.435 70 E HA 0.064 4.415 4.350 0.001 0.000 0.195 70 E C 0.422 176.858 176.600 -0.273 0.000 1.029 70 E CA 0.494 56.782 56.400 -0.186 0.000 0.865 70 E CB -0.412 29.202 29.700 -0.144 0.000 0.833 70 E HN 0.556 nan 8.360 nan 0.000 0.510 71 T N 0.961 115.279 114.554 -0.394 0.000 4.056 71 T HA -0.154 4.197 4.350 0.001 0.000 0.356 71 T C -0.362 173.930 174.700 -0.680 0.000 0.757 71 T CA 0.739 62.416 62.100 -0.704 0.000 1.949 71 T CB -1.475 67.005 68.868 -0.647 0.000 1.834 71 T HN 0.379 nan 8.240 nan 0.000 0.846 72 S N 0.251 115.717 115.700 -0.390 0.000 2.634 72 S HA 0.871 5.342 4.470 0.001 0.000 0.296 72 S C -0.881 173.717 174.600 -0.003 0.000 1.104 72 S CA -0.915 57.116 58.200 -0.281 0.000 0.920 72 S CB 2.353 65.201 63.200 -0.587 0.000 1.111 72 S HN 0.490 nan 8.310 nan 0.000 0.493 73 F N 1.889 121.743 119.950 -0.160 0.000 2.753 73 F HA 0.315 4.843 4.527 0.001 0.000 0.379 73 F C -0.587 175.415 175.800 0.336 0.000 1.419 73 F CA -0.456 57.612 58.000 0.113 0.000 1.113 73 F CB 0.034 39.184 39.000 0.251 0.000 2.071 73 F HN 0.730 nan 8.300 nan 0.000 0.563 74 H N 1.866 121.049 119.070 0.188 0.000 2.790 74 H HA 0.324 4.881 4.556 0.001 0.000 0.358 74 H C -0.419 174.800 175.328 -0.181 0.000 1.103 74 H CA -0.067 56.038 56.048 0.095 0.000 1.426 74 H CB 1.674 31.454 29.762 0.031 0.000 1.424 74 H HN 0.423 nan 8.280 nan 0.000 0.599 75 L N 2.516 123.568 121.223 -0.284 0.000 2.307 75 L HA 0.331 4.672 4.340 0.001 0.000 0.284 75 L C -0.090 176.604 176.870 -0.294 0.000 1.023 75 L CA -0.136 54.328 54.840 -0.626 0.000 0.810 75 L CB 1.186 42.332 42.059 -1.522 0.000 1.231 75 L HN 0.799 nan 8.230 nan 0.000 0.423 76 T N 1.828 116.306 114.554 -0.127 0.000 2.901 76 T HA 0.648 4.998 4.350 0.001 0.000 0.293 76 T C -0.892 173.775 174.700 -0.055 0.000 1.084 76 T CA -1.023 61.038 62.100 -0.064 0.000 1.008 76 T CB 2.019 70.847 68.868 -0.066 0.000 1.170 76 T HN 0.577 nan 8.240 nan 0.000 0.509 77 K N 1.100 121.409 120.400 -0.152 0.000 2.575 77 K HA 0.346 4.667 4.320 0.001 0.000 0.255 77 K C -2.671 173.816 176.600 -0.189 0.000 0.953 77 K CA -1.702 54.403 56.287 -0.304 0.000 0.840 77 K CB 2.258 34.358 32.500 -0.667 0.000 1.303 77 K HN 0.229 nan 8.250 nan 0.000 0.438 78 P HA -0.108 nan 4.420 nan 0.000 0.215 78 P C -0.080 177.161 177.300 -0.099 0.000 1.157 78 P CA 0.730 63.767 63.100 -0.104 0.000 0.863 78 P CB 0.300 31.948 31.700 -0.085 0.000 0.787 79 S N -0.671 114.961 115.700 -0.113 0.000 2.601 79 S HA 0.625 5.096 4.470 0.001 0.000 0.312 79 S C -0.268 174.281 174.600 -0.085 0.000 1.107 79 S CA -0.937 57.210 58.200 -0.090 0.000 1.129 79 S CB -0.450 62.703 63.200 -0.079 0.000 0.982 79 S HN 0.135 nan 8.310 nan 0.000 0.469 80 A N 4.311 127.095 122.820 -0.060 0.000 2.546 80 A HA 0.276 4.597 4.320 0.001 0.000 0.243 80 A C 0.002 177.613 177.584 0.045 0.000 1.063 80 A CA 0.226 52.255 52.037 -0.013 0.000 0.757 80 A CB -0.230 18.772 19.000 0.002 0.000 0.991 80 A HN 0.990 nan 8.150 nan 0.000 0.503 81 H N 2.461 121.516 119.070 -0.024 0.000 2.573 81 H HA 0.393 4.950 4.556 0.001 0.000 0.351 81 H C 1.040 176.385 175.328 0.029 0.000 1.163 81 H CA -1.278 54.765 56.048 -0.008 0.000 1.205 81 H CB 0.780 30.532 29.762 -0.016 0.000 1.605 81 H HN 0.600 nan 8.280 nan 0.000 0.525 82 M N 1.804 121.679 119.600 0.458 0.000 2.202 82 M HA -0.126 4.355 4.480 0.001 0.000 0.262 82 M C 1.703 178.098 176.300 0.158 0.000 1.063 82 M CA 1.203 56.649 55.300 0.243 0.000 1.097 82 M CB -0.699 32.012 32.600 0.186 0.000 1.382 82 M HN 0.624 nan 8.290 nan 0.000 0.413 83 S N -1.052 114.670 115.700 0.037 0.000 2.701 83 S HA 0.004 4.475 4.470 0.001 0.000 0.220 83 S C 0.741 175.378 174.600 0.061 0.000 0.954 83 S CA 0.116 58.258 58.200 -0.098 0.000 0.936 83 S CB -0.283 62.691 63.200 -0.378 0.000 0.777 83 S HN 0.322 nan 8.310 nan 0.000 0.518 84 D N 1.781 122.306 120.400 0.209 0.000 2.360 84 D HA 0.290 4.931 4.640 0.001 0.000 0.210 84 D C 0.672 177.243 176.300 0.452 0.000 1.047 84 D CA 0.110 54.373 54.000 0.437 0.000 0.854 84 D CB 0.374 41.412 40.800 0.397 0.000 0.936 84 D HN 0.558 nan 8.370 nan 0.000 0.514 85 A N 0.915 123.915 122.820 0.300 0.000 2.522 85 A HA 0.501 4.822 4.320 0.001 0.000 0.256 85 A C 0.451 178.182 177.584 0.246 0.000 1.086 85 A CA 0.512 52.697 52.037 0.247 0.000 0.763 85 A CB 0.041 19.141 19.000 0.167 0.000 1.024 85 A HN 0.213 nan 8.150 nan 0.000 0.502 86 A N 2.854 125.786 122.820 0.186 0.000 2.375 86 A HA 0.615 4.936 4.320 0.001 0.000 0.299 86 A C -1.019 176.499 177.584 -0.110 0.000 1.044 86 A CA -0.742 51.275 52.037 -0.034 0.000 0.585 86 A CB 0.263 19.065 19.000 -0.329 0.000 1.438 86 A HN 0.720 nan 8.150 nan 0.000 0.574 87 E N -0.260 119.762 120.200 -0.296 0.000 2.191 87 E HA 0.564 4.915 4.350 0.001 0.000 0.278 87 E C -1.849 174.376 176.600 -0.624 0.000 0.972 87 E CA -0.157 56.038 56.400 -0.342 0.000 0.804 87 E CB 1.546 31.084 29.700 -0.271 0.000 1.110 87 E HN 0.450 nan 8.360 nan 0.000 0.394 88 Y N 1.607 121.633 120.300 -0.456 0.000 2.364 88 Y HA 0.401 4.952 4.550 0.001 0.000 0.340 88 Y C -0.659 175.077 175.900 -0.274 0.000 0.975 88 Y CA -0.861 57.108 58.100 -0.218 0.000 1.089 88 Y CB 1.057 39.448 38.460 -0.116 0.000 1.192 88 Y HN 0.412 nan 8.280 nan 0.000 0.454 89 F N 2.034 122.270 119.950 0.477 0.000 2.493 89 F HA 0.479 5.007 4.527 0.001 0.000 0.329 89 F C -0.082 175.822 175.800 0.173 0.000 1.126 89 F CA -1.004 57.204 58.000 0.347 0.000 0.937 89 F CB 1.128 40.336 39.000 0.347 0.000 1.146 89 F HN 0.424 nan 8.300 nan 0.000 0.442 90 c N 3.072 121.629 118.600 -0.071 0.000 2.370 90 c HA 0.943 5.513 4.570 0.001 0.000 0.354 90 c C -0.081 173.925 174.090 -0.141 0.000 1.218 90 c CA -0.090 55.892 56.329 -0.580 0.000 2.154 90 c CB -0.254 41.752 42.510 -0.841 0.000 2.391 90 c HN 0.953 nan 8.230 nan 0.000 0.540 91 A N 3.756 126.483 122.820 -0.155 0.000 2.539 91 A HA 0.778 5.099 4.320 0.001 0.000 0.296 91 A C -1.263 176.309 177.584 -0.021 0.000 1.073 91 A CA -0.428 51.462 52.037 -0.246 0.000 0.700 91 A CB 1.522 20.131 19.000 -0.652 0.000 1.296 91 A HN 1.340 nan 8.150 nan 0.000 0.405 92 V N 0.629 120.502 119.914 -0.069 0.000 2.823 92 V HA 0.907 5.028 4.120 0.001 0.000 0.312 92 V C -0.262 175.854 176.094 0.036 0.000 1.072 92 V CA 0.254 62.567 62.300 0.022 0.000 0.937 92 V CB 2.122 33.931 31.823 -0.023 0.000 1.013 92 V HN 1.534 nan 8.190 nan 0.000 0.430 93 S N 2.760 118.553 115.700 0.154 0.000 2.671 93 S HA 0.548 5.019 4.470 0.001 0.000 0.277 93 S C 0.000 174.713 174.600 0.187 0.000 1.165 93 S CA -0.324 57.956 58.200 0.133 0.000 0.822 93 S CB 2.237 65.521 63.200 0.140 0.000 1.150 93 S HN 0.844 nan 8.310 nan 0.000 0.479 94 E N 0.554 120.838 120.200 0.140 0.000 2.476 94 E HA 0.165 4.516 4.350 0.001 0.000 0.199 94 E C -0.185 176.503 176.600 0.148 0.000 1.021 94 E CA -0.069 56.436 56.400 0.175 0.000 0.907 94 E CB 0.864 30.614 29.700 0.083 0.000 0.974 94 E HN 0.363 nan 8.360 nan 0.000 0.489 95 S N 1.332 117.045 115.700 0.021 0.000 2.499 95 S HA 0.175 4.646 4.470 0.001 0.000 0.279 95 S C -1.997 172.208 174.600 -0.659 0.000 1.219 95 S CA -1.797 56.297 58.200 -0.178 0.000 1.062 95 S CB 1.105 64.275 63.200 -0.051 0.000 0.978 95 S HN -0.213 nan 8.310 nan 0.000 0.489 96 P HA 0.015 nan 4.420 nan 0.000 0.220 96 P C 0.121 176.747 177.300 -1.124 0.000 1.148 96 P CA 1.196 63.250 63.100 -1.744 0.000 0.803 96 P CB 0.024 30.927 31.700 -1.328 0.000 0.782 97 F N -2.832 116.946 119.950 -0.287 0.000 2.678 97 F HA 0.411 4.938 4.527 0.001 0.000 0.305 97 F C 1.587 177.429 175.800 0.069 0.000 1.090 97 F CA 0.201 58.153 58.000 -0.080 0.000 1.272 97 F CB -0.227 38.727 39.000 -0.076 0.000 1.060 97 F HN -0.113 nan 8.300 nan 0.000 0.576 98 G N 1.566 110.490 108.800 0.208 0.000 2.176 98 G HA2 -0.339 3.622 3.960 0.001 0.000 0.252 98 G HA3 -0.339 3.622 3.960 0.001 0.000 0.252 98 G C -0.152 174.718 174.900 -0.050 0.000 1.024 98 G CA 0.377 45.477 45.100 0.001 0.000 0.755 98 G HN 0.518 nan 8.290 nan 0.000 0.507 103 K N 1.613 121.998 120.400 -0.025 0.000 2.550 103 K HA 0.079 4.400 4.320 0.001 0.000 0.280 103 K C -0.554 176.010 176.600 -0.060 0.000 0.987 103 K CA 0.233 56.502 56.287 -0.030 0.000 1.048 103 K CB 0.449 32.942 32.500 -0.011 0.000 0.879 103 K HN 0.244 nan 8.250 nan 0.000 0.491 104 L N 3.506 124.678 121.223 -0.086 0.000 2.317 104 L HA 0.289 4.630 4.340 0.001 0.000 0.281 104 L C -0.427 176.358 176.870 -0.141 0.000 1.024 104 L CA -0.528 54.186 54.840 -0.211 0.000 0.810 104 L CB 1.958 43.791 42.059 -0.375 0.000 1.240 104 L HN 0.875 nan 8.230 nan 0.000 0.427 105 T N 3.742 118.177 114.554 -0.199 0.000 2.809 105 T HA 0.471 4.822 4.350 0.001 0.000 0.296 105 T C -0.266 174.340 174.700 -0.157 0.000 1.015 105 T CA -0.256 61.804 62.100 -0.066 0.000 0.954 105 T CB 0.377 69.237 68.868 -0.013 0.000 0.950 105 T HN 0.087 nan 8.240 nan 0.000 0.450 106 F N 1.572 121.510 119.950 -0.021 0.000 2.371 106 F HA 0.601 5.129 4.527 0.001 0.000 0.329 106 F C 1.387 177.215 175.800 0.046 0.000 1.107 106 F CA -0.346 57.656 58.000 0.003 0.000 1.137 106 F CB 0.719 39.677 39.000 -0.071 0.000 1.214 106 F HN 0.618 nan 8.300 nan 0.000 0.536 107 G N -0.343 108.615 108.800 0.263 0.000 2.563 107 G HA2 0.341 4.302 3.960 0.001 0.000 0.283 107 G HA3 0.341 4.302 3.960 0.001 0.000 0.283 107 G C 0.670 175.734 174.900 0.274 0.000 1.309 107 G CA -0.067 45.154 45.100 0.202 0.000 1.022 107 G HN 0.693 nan 8.290 nan 0.000 0.501 108 T N -2.567 112.112 114.554 0.208 0.000 3.118 108 T HA 0.383 4.734 4.350 0.001 0.000 0.260 108 T C 1.296 176.147 174.700 0.252 0.000 1.139 108 T CA 0.861 63.084 62.100 0.205 0.000 1.085 108 T CB -0.593 68.353 68.868 0.129 0.000 0.934 108 T HN 2.194 nan 8.240 nan 0.000 0.518 109 G N 0.364 109.309 108.800 0.241 0.000 2.728 109 G HA2 0.009 3.970 3.960 0.001 0.000 0.686 109 G HA3 0.009 3.970 3.960 0.001 0.000 0.686 109 G C -0.545 174.269 174.900 -0.143 0.000 1.337 109 G CA -0.521 44.522 45.100 -0.095 0.000 0.861 109 G HN 0.598 nan 8.290 nan 0.000 0.597 110 T N 1.666 116.089 114.554 -0.219 0.000 2.881 110 T HA 0.607 4.958 4.350 0.001 0.000 0.290 110 T C 0.280 174.886 174.700 -0.156 0.000 1.000 110 T CA -0.711 61.307 62.100 -0.137 0.000 0.978 110 T CB 1.819 70.682 68.868 -0.009 0.000 0.997 110 T HN 0.742 nan 8.240 nan 0.000 0.443 111 R N 2.502 122.869 120.500 -0.222 0.000 2.229 111 R HA 0.531 4.872 4.340 0.001 0.000 0.328 111 R C -1.084 175.241 176.300 0.041 0.000 1.009 111 R CA -0.787 55.254 56.100 -0.099 0.000 0.864 111 R CB 0.396 30.605 30.300 -0.151 0.000 1.085 111 R HN 0.403 nan 8.270 nan 0.000 0.453 112 L N 4.127 125.431 121.223 0.134 0.000 2.265 112 L HA 0.379 4.720 4.340 0.001 0.000 0.289 112 L C -0.956 176.004 176.870 0.149 0.000 1.033 112 L CA 0.315 55.235 54.840 0.133 0.000 0.814 112 L CB 1.854 43.999 42.059 0.143 0.000 1.203 112 L HN 0.562 nan 8.230 nan 0.000 0.423 113 T N 6.381 121.007 114.554 0.120 0.000 2.771 113 T HA 0.547 4.898 4.350 0.001 0.000 0.281 113 T C -0.144 174.607 174.700 0.085 0.000 0.982 113 T CA -0.341 61.825 62.100 0.110 0.000 0.978 113 T CB 0.841 69.772 68.868 0.106 0.000 0.930 113 T HN 0.303 nan 8.240 nan 0.000 0.447 114 I N 4.216 124.837 120.570 0.084 0.000 2.331 114 I HA 0.381 4.552 4.170 0.001 0.000 0.292 114 I C 0.243 176.383 176.117 0.039 0.000 0.998 114 I CA -0.685 60.653 61.300 0.064 0.000 1.267 114 I CB 0.967 39.016 38.000 0.081 0.000 1.386 114 I HN 0.564 nan 8.210 nan 0.000 0.476 115 I N 8.037 128.620 120.570 0.023 0.000 2.331 115 I HA 0.256 4.427 4.170 0.001 0.000 0.292 115 I C -2.191 173.917 176.117 -0.015 0.000 0.998 115 I CA -1.761 59.542 61.300 0.006 0.000 1.267 115 I CB 1.467 39.473 38.000 0.010 0.000 1.386 115 I HN 0.235 nan 8.210 nan 0.000 0.476 116 P HA 0.115 nan 4.420 nan 0.000 0.275 116 P C -1.326 175.933 177.300 -0.069 0.000 1.227 116 P CA -0.538 62.522 63.100 -0.066 0.000 0.781 116 P CB 0.304 31.940 31.700 -0.108 0.000 0.906 117 N N 3.112 121.771 118.700 -0.068 0.000 2.663 117 N HA 0.128 4.869 4.740 0.001 0.000 0.250 117 N C -0.150 175.313 175.510 -0.078 0.000 1.129 117 N CA -0.219 52.796 53.050 -0.058 0.000 0.995 117 N CB -0.366 38.092 38.487 -0.048 0.000 1.324 117 N HN 0.238 nan 8.380 nan 0.000 0.512 118 I N 2.028 122.545 120.570 -0.089 0.000 2.818 118 I HA -0.125 4.046 4.170 0.001 0.000 0.285 118 I C 1.492 177.571 176.117 -0.064 0.000 1.160 118 I CA 0.607 61.839 61.300 -0.114 0.000 1.370 118 I CB -0.430 37.499 38.000 -0.119 0.000 1.440 118 I HN 0.622 nan 8.210 nan 0.000 0.555 119 Q N 4.814 124.580 119.800 -0.056 0.000 2.030 119 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 119 Q C 0.144 176.156 176.000 0.021 0.000 0.986 119 Q CA 1.390 57.188 55.803 -0.008 0.000 0.843 119 Q CB 0.102 28.849 28.738 0.015 0.000 0.904 119 Q HN 0.635 nan 8.270 nan 0.000 0.420 120 N N 0.936 119.667 118.700 0.051 0.000 2.844 120 N HA 0.287 5.028 4.740 0.001 0.000 0.268 120 N C -2.690 172.859 175.510 0.066 0.000 1.574 120 N CA -0.965 52.124 53.050 0.066 0.000 0.838 120 N CB 1.207 39.749 38.487 0.093 0.000 1.177 120 N HN 0.056 nan 8.380 nan 0.000 0.495 121 P HA 0.039 nan 4.420 nan 0.000 0.265 121 P C -0.401 176.927 177.300 0.046 0.000 1.187 121 P CA 0.482 63.597 63.100 0.026 0.000 0.766 121 P CB 0.466 32.181 31.700 0.024 0.000 0.820 122 D N 1.306 121.734 120.400 0.047 0.000 2.914 122 D HA 0.138 4.778 4.640 0.001 0.000 0.236 122 D C -3.076 173.252 176.300 0.047 0.000 1.405 122 D CA -1.566 52.467 54.000 0.055 0.000 0.900 122 D CB -0.407 40.430 40.800 0.061 0.000 1.518 122 D HN 0.037 nan 8.370 nan 0.000 0.548 123 P HA 0.409 nan 4.420 nan 0.000 0.269 123 P C -0.601 176.695 177.300 -0.007 0.000 1.205 123 P CA 0.350 63.506 63.100 0.092 0.000 0.780 123 P CB 0.707 32.529 31.700 0.202 0.000 0.858 124 A N 0.901 123.681 122.820 -0.066 0.000 2.590 124 A HA 0.532 4.853 4.320 0.001 0.000 0.294 124 A C -1.753 175.529 177.584 -0.503 0.000 1.046 124 A CA -0.450 51.331 52.037 -0.427 0.000 0.684 124 A CB 0.903 19.531 19.000 -0.621 0.000 1.279 124 A HN 0.224 nan 8.150 nan 0.000 0.415 125 V N 2.190 121.606 119.914 -0.829 0.000 2.380 125 V HA 0.517 4.638 4.120 0.001 0.000 0.286 125 V C -1.382 174.450 176.094 -0.436 0.000 1.015 125 V CA -0.345 61.638 62.300 -0.528 0.000 0.834 125 V CB 0.648 32.139 31.823 -0.553 0.000 1.009 125 V HN 0.731 nan 8.190 nan 0.000 0.428 126 Y N 2.023 122.355 120.300 0.052 0.000 2.457 126 Y HA 0.621 5.172 4.550 0.001 0.000 0.333 126 Y C 0.361 176.341 175.900 0.133 0.000 1.119 126 Y CA -0.742 57.405 58.100 0.079 0.000 1.143 126 Y CB 1.333 39.832 38.460 0.066 0.000 1.230 126 Y HN 0.515 nan 8.280 nan 0.000 0.469 127 Q N 1.547 121.524 119.800 0.296 0.000 2.266 127 Q HA 0.695 5.036 4.340 0.001 0.000 0.261 127 Q C -1.922 174.193 176.000 0.192 0.000 0.985 127 Q CA -0.824 55.119 55.803 0.233 0.000 0.873 127 Q CB 1.401 30.252 28.738 0.187 0.000 1.306 127 Q HN 0.653 nan 8.270 nan 0.000 0.447 128 L N 1.337 122.663 121.223 0.172 0.000 2.350 128 L HA 0.650 4.991 4.340 0.001 0.000 0.260 128 L C -0.221 176.711 176.870 0.103 0.000 1.015 128 L CA -0.637 54.275 54.840 0.119 0.000 0.821 128 L CB 1.935 44.060 42.059 0.109 0.000 1.370 128 L HN 0.603 nan 8.230 nan 0.000 0.416 134 S N 1.778 117.467 115.700 -0.017 0.000 2.661 134 S HA 0.456 4.927 4.470 0.001 0.000 0.265 134 S C 0.080 174.683 174.600 0.004 0.000 1.225 134 S CA 0.469 58.657 58.200 -0.021 0.000 0.986 134 S CB 0.720 63.890 63.200 -0.049 0.000 1.008 134 S HN 0.536 nan 8.310 nan 0.000 0.565 135 D N -0.675 119.735 120.400 0.016 0.000 2.486 135 D HA 0.179 4.820 4.640 0.001 0.000 0.243 135 D C -0.306 176.032 176.300 0.063 0.000 1.146 135 D CA -0.099 53.924 54.000 0.039 0.000 0.821 135 D CB 0.018 40.842 40.800 0.040 0.000 1.201 135 D HN 0.183 nan 8.370 nan 0.000 0.525 136 K N 0.678 121.116 120.400 0.063 0.000 2.107 136 K HA 0.554 4.874 4.320 0.001 0.000 0.251 136 K C -0.183 176.490 176.600 0.122 0.000 1.012 136 K CA -0.310 56.046 56.287 0.116 0.000 0.920 136 K CB 1.277 33.865 32.500 0.147 0.000 1.033 136 K HN -0.144 nan 8.250 nan 0.000 0.478 137 S N 0.221 116.039 115.700 0.197 0.000 2.503 137 S HA 0.564 5.035 4.470 0.001 0.000 0.301 137 S C -1.051 173.750 174.600 0.336 0.000 1.087 137 S CA -1.080 57.267 58.200 0.245 0.000 1.042 137 S CB 1.467 64.861 63.200 0.323 0.000 1.043 137 S HN 0.420 nan 8.310 nan 0.000 0.489 138 V N -0.668 119.424 119.914 0.297 0.000 2.540 138 V HA 0.775 4.896 4.120 0.001 0.000 0.302 138 V C -0.576 175.744 176.094 0.376 0.000 1.035 138 V CA -0.735 61.785 62.300 0.366 0.000 0.873 138 V CB 0.605 32.561 31.823 0.222 0.000 0.992 138 V HN 0.948 nan 8.190 nan 0.000 0.428 139 c N 5.593 124.475 118.600 0.470 0.000 2.411 139 c HA 0.800 5.371 4.570 0.001 0.000 0.330 139 c C -0.217 174.184 174.090 0.518 0.000 1.224 139 c CA -0.530 56.071 56.329 0.453 0.000 1.770 139 c CB 0.928 43.719 42.510 0.468 0.000 2.297 139 c HN 0.971 nan 8.230 nan 0.000 0.507 140 L N 3.595 125.074 121.223 0.427 0.000 2.319 140 L HA 0.592 4.933 4.340 0.001 0.000 0.281 140 L C -0.947 176.093 176.870 0.284 0.000 1.005 140 L CA -0.188 54.882 54.840 0.384 0.000 0.828 140 L CB 0.504 42.762 42.059 0.331 0.000 1.227 140 L HN 0.630 nan 8.230 nan 0.000 0.415 141 F N 5.111 125.039 119.950 -0.038 0.000 2.371 141 F HA 0.689 5.218 4.527 0.002 0.000 0.363 141 F C -0.060 175.759 175.800 0.033 0.000 1.122 141 F CA -0.131 57.684 58.000 -0.308 0.000 1.129 141 F CB 0.811 39.178 39.000 -1.056 0.000 1.173 141 F HN 0.614 nan 8.300 nan 0.000 0.489 142 T N 3.282 117.746 114.554 -0.150 0.000 2.812 142 T HA 0.350 4.701 4.350 0.001 0.000 0.294 142 T C -0.543 173.968 174.700 -0.315 0.000 1.159 142 T CA -0.298 61.642 62.100 -0.266 0.000 1.008 142 T CB 1.126 69.982 68.868 -0.019 0.000 1.289 142 T HN 0.509 nan 8.240 nan 0.000 0.514 143 D N -0.069 120.093 120.400 -0.396 0.000 3.039 143 D HA -0.139 4.502 4.640 0.001 0.000 0.222 143 D C 0.153 176.293 176.300 -0.266 0.000 1.179 143 D CA 1.526 55.371 54.000 -0.259 0.000 0.880 143 D CB -1.777 39.026 40.800 0.004 0.000 1.115 143 D HN 0.479 nan 8.370 nan 0.000 0.416 144 F N 0.494 120.252 119.950 -0.320 0.000 2.299 144 F HA 0.551 5.079 4.527 0.002 0.000 0.293 144 F C 1.014 176.713 175.800 -0.167 0.000 1.252 144 F CA -1.133 56.708 58.000 -0.264 0.000 1.160 144 F CB 0.210 38.938 39.000 -0.454 0.000 1.405 144 F HN -0.243 nan 8.300 nan 0.000 0.517 145 D N -0.975 119.587 120.400 0.271 0.000 2.294 145 D HA 0.269 4.910 4.640 0.001 0.000 0.250 145 D C 0.629 177.054 176.300 0.209 0.000 1.058 145 D CA -0.308 53.777 54.000 0.141 0.000 0.950 145 D CB 1.772 42.632 40.800 0.100 0.000 1.158 145 D HN 0.533 nan 8.370 nan 0.000 0.453 146 S N 0.319 116.068 115.700 0.083 0.000 2.507 146 S HA -0.118 4.353 4.470 0.001 0.000 0.235 146 S C 1.265 175.921 174.600 0.093 0.000 0.988 146 S CA 0.719 58.968 58.200 0.082 0.000 0.944 146 S CB -0.121 63.090 63.200 0.019 0.000 0.762 146 S HN 0.504 nan 8.310 nan 0.000 0.526 147 Q N 0.510 120.361 119.800 0.085 0.000 2.403 147 Q HA 0.104 4.445 4.340 0.001 0.000 0.203 147 Q C -0.192 175.840 176.000 0.054 0.000 0.932 147 Q CA 0.330 56.168 55.803 0.059 0.000 0.945 147 Q CB 0.235 28.999 28.738 0.043 0.000 1.045 147 Q HN 0.263 nan 8.270 nan 0.000 0.511 148 T N 2.142 116.741 114.554 0.075 0.000 2.806 148 T HA 0.256 4.607 4.350 0.001 0.000 0.290 148 T C -0.211 174.453 174.700 -0.060 0.000 0.966 148 T CA -0.571 61.515 62.100 -0.022 0.000 1.060 148 T CB 0.582 69.367 68.868 -0.138 0.000 0.927 148 T HN 0.068 nan 8.240 nan 0.000 0.485 149 N N 2.767 121.435 118.700 -0.052 0.000 2.479 149 N HA 0.295 5.036 4.740 0.001 0.000 0.261 149 N C -0.661 174.835 175.510 -0.025 0.000 0.979 149 N CA -0.427 52.611 53.050 -0.021 0.000 0.930 149 N CB 1.754 40.245 38.487 0.007 0.000 1.172 149 N HN 0.282 nan 8.380 nan 0.000 0.499 150 V N 1.828 121.739 119.914 -0.005 0.000 2.470 150 V HA 0.115 4.235 4.120 0.001 0.000 0.276 150 V C 0.827 176.972 176.094 0.085 0.000 1.040 150 V CA -0.134 62.208 62.300 0.071 0.000 1.008 150 V CB 0.283 32.209 31.823 0.171 0.000 0.990 150 V HN 0.536 nan 8.190 nan 0.000 0.477 151 S N 3.407 119.150 115.700 0.072 0.000 2.669 151 S HA 0.578 5.049 4.470 0.001 0.000 0.270 151 S C 0.590 175.217 174.600 0.045 0.000 1.225 151 S CA -0.047 58.180 58.200 0.045 0.000 0.991 151 S CB 1.236 64.447 63.200 0.019 0.000 0.987 151 S HN 0.972 nan 8.310 nan 0.000 0.552 152 Q N 0.959 120.768 119.800 0.015 0.000 2.677 152 Q HA 0.463 4.803 4.340 0.001 0.000 0.187 152 Q C 0.582 176.554 176.000 -0.047 0.000 1.146 152 Q CA 0.185 55.982 55.803 -0.011 0.000 1.224 152 Q CB -0.598 28.128 28.738 -0.019 0.000 1.268 152 Q HN 0.964 nan 8.270 nan 0.000 0.674 153 S N -2.639 113.008 115.700 -0.089 0.000 2.681 153 S HA 0.695 5.166 4.470 0.001 0.000 0.299 153 S C 1.034 175.568 174.600 -0.109 0.000 1.113 153 S CA 0.048 58.172 58.200 -0.125 0.000 1.013 153 S CB 1.462 64.538 63.200 -0.207 0.000 1.076 153 S HN 1.156 nan 8.310 nan 0.000 0.534 154 K N 0.542 120.878 120.400 -0.106 0.000 2.020 154 K HA 0.140 4.461 4.320 0.001 0.000 0.206 154 K C 0.653 177.192 176.600 -0.102 0.000 1.038 154 K CA 1.339 57.575 56.287 -0.085 0.000 0.947 154 K CB -1.151 31.309 32.500 -0.066 0.000 0.744 154 K HN 0.810 nan 8.250 nan 0.000 0.442 155 D N 0.207 120.534 120.400 -0.123 0.000 2.350 155 D HA 0.044 4.685 4.640 0.001 0.000 0.249 155 D C 1.175 177.346 176.300 -0.215 0.000 1.119 155 D CA 0.589 54.503 54.000 -0.143 0.000 0.886 155 D CB 1.626 42.345 40.800 -0.136 0.000 1.195 155 D HN 0.315 nan 8.370 nan 0.000 0.437 156 S N 1.504 117.092 115.700 -0.188 0.000 2.555 156 S HA -0.100 4.371 4.470 0.001 0.000 0.230 156 S C 1.229 175.612 174.600 -0.363 0.000 0.978 156 S CA 1.167 59.237 58.200 -0.216 0.000 0.934 156 S CB -0.282 62.844 63.200 -0.122 0.000 0.766 156 S HN 0.527 nan 8.310 nan 0.000 0.533 157 D N 0.190 120.370 120.400 -0.367 0.000 2.340 157 D HA 0.535 5.175 4.640 0.001 0.000 0.217 157 D C 0.186 176.059 176.300 -0.713 0.000 1.081 157 D CA 0.082 53.809 54.000 -0.456 0.000 0.842 157 D CB 0.192 40.859 40.800 -0.222 0.000 0.934 157 D HN 0.403 nan 8.370 nan 0.000 0.511 158 V N 1.326 120.782 119.914 -0.763 0.000 2.378 158 V HA 0.407 4.528 4.120 0.001 0.000 0.288 158 V C -1.240 174.303 176.094 -0.919 0.000 1.016 158 V CA -1.029 60.809 62.300 -0.770 0.000 0.840 158 V CB 0.674 32.263 31.823 -0.391 0.000 0.994 158 V HN 0.427 nan 8.190 nan 0.000 0.431 159 Y N 5.342 125.184 120.300 -0.764 0.000 2.326 159 Y HA 0.645 5.196 4.550 0.001 0.000 0.337 159 Y C 0.267 175.645 175.900 -0.869 0.000 1.023 159 Y CA -0.615 56.941 58.100 -0.907 0.000 1.143 159 Y CB 0.994 38.614 38.460 -1.400 0.000 1.183 159 Y HN 0.431 nan 8.280 nan 0.000 0.485 160 I N 3.551 123.908 120.570 -0.356 0.000 2.418 160 I HA 0.280 4.451 4.170 0.001 0.000 0.287 160 I C 0.249 176.366 176.117 0.000 0.000 1.008 160 I CA -0.851 60.356 61.300 -0.154 0.000 1.104 160 I CB 1.990 39.925 38.000 -0.108 0.000 1.264 160 I HN 0.656 nan 8.210 nan 0.000 0.438 161 T N 0.815 115.459 114.554 0.150 0.000 2.732 161 T HA 0.247 4.598 4.350 0.001 0.000 0.287 161 T C -0.000 174.823 174.700 0.205 0.000 0.993 161 T CA -0.570 61.653 62.100 0.206 0.000 0.966 161 T CB 1.334 70.387 68.868 0.309 0.000 1.047 161 T HN 0.376 nan 8.240 nan 0.000 0.527 162 D N 0.287 120.793 120.400 0.178 0.000 2.387 162 D HA 0.260 4.901 4.640 0.001 0.000 0.251 162 D C 0.128 176.546 176.300 0.197 0.000 1.141 162 D CA -0.493 53.605 54.000 0.162 0.000 0.987 162 D CB 1.151 42.020 40.800 0.116 0.000 1.116 162 D HN 0.709 nan 8.370 nan 0.000 0.491 163 K N -0.529 119.990 120.400 0.200 0.000 2.237 163 K HA 0.450 4.770 4.320 0.001 0.000 0.270 163 K C -0.516 176.177 176.600 0.155 0.000 1.015 163 K CA -0.269 56.163 56.287 0.241 0.000 0.949 163 K CB 0.731 33.430 32.500 0.332 0.000 0.976 163 K HN 0.133 nan 8.250 nan 0.000 0.472 164 T N 0.794 115.415 114.554 0.111 0.000 2.883 164 T HA 0.356 4.707 4.350 0.001 0.000 0.301 164 T C -0.911 173.780 174.700 -0.014 0.000 1.158 164 T CA -0.896 61.238 62.100 0.058 0.000 1.007 164 T CB 1.749 70.658 68.868 0.069 0.000 1.186 164 T HN 0.404 nan 8.240 nan 0.000 0.499 165 V N 2.477 122.376 119.914 -0.024 0.000 2.630 165 V HA 0.760 4.881 4.120 0.001 0.000 0.305 165 V C -0.767 175.295 176.094 -0.053 0.000 1.046 165 V CA -0.936 61.318 62.300 -0.076 0.000 0.934 165 V CB 1.202 32.984 31.823 -0.068 0.000 1.003 165 V HN 0.778 nan 8.190 nan 0.000 0.451 166 L N 0.774 121.948 121.223 -0.082 0.000 2.386 166 L HA 0.822 5.163 4.340 0.001 0.000 0.271 166 L C -0.864 175.970 176.870 -0.061 0.000 0.993 166 L CA -0.418 54.396 54.840 -0.044 0.000 0.819 166 L CB 1.845 43.892 42.059 -0.021 0.000 1.294 166 L HN 0.491 nan 8.230 nan 0.000 0.414 167 D N 4.169 124.553 120.400 -0.025 0.000 2.427 167 D HA 0.397 5.038 4.640 0.001 0.000 0.226 167 D C -0.808 175.503 176.300 0.019 0.000 1.076 167 D CA -0.190 53.798 54.000 -0.020 0.000 0.849 167 D CB 1.126 41.925 40.800 -0.003 0.000 1.052 167 D HN 0.740 nan 8.370 nan 0.000 0.515 168 M N 4.574 124.205 119.600 0.052 0.000 2.974 168 M HA 0.241 4.722 4.480 0.001 0.000 0.301 168 M C 1.550 177.896 176.300 0.075 0.000 1.409 168 M CA -0.364 54.989 55.300 0.088 0.000 1.515 168 M CB 0.733 33.435 32.600 0.169 0.000 1.163 168 M HN 0.167 nan 8.290 nan 0.000 0.520 169 R N 0.521 121.049 120.500 0.047 0.000 2.103 169 R HA -0.179 4.162 4.340 0.001 0.000 0.234 169 R C 2.347 178.670 176.300 0.038 0.000 1.132 169 R CA 2.204 58.328 56.100 0.040 0.000 0.925 169 R CB -0.811 29.509 30.300 0.032 0.000 0.842 169 R HN 0.718 nan 8.270 nan 0.000 0.430 170 S N 0.696 116.414 115.700 0.031 0.000 2.407 170 S HA -0.220 4.251 4.470 0.001 0.000 0.235 170 S C 1.931 176.547 174.600 0.025 0.000 1.036 170 S CA 1.680 59.894 58.200 0.022 0.000 1.013 170 S CB -0.276 62.933 63.200 0.015 0.000 0.820 170 S HN 0.284 nan 8.310 nan 0.000 0.476 171 M N 0.311 119.935 119.600 0.041 0.000 2.465 171 M HA 0.142 4.622 4.480 0.001 0.000 0.249 171 M C 0.217 176.565 176.300 0.080 0.000 1.130 171 M CA 0.408 55.736 55.300 0.046 0.000 1.067 171 M CB 0.016 32.639 32.600 0.039 0.000 1.394 171 M HN 0.165 nan 8.290 nan 0.000 0.483 172 D N 0.380 120.830 120.400 0.084 0.000 3.017 172 D HA -0.193 4.448 4.640 0.001 0.000 0.220 172 D C -0.893 175.484 176.300 0.129 0.000 1.141 172 D CA 0.612 54.656 54.000 0.074 0.000 0.848 172 D CB -0.912 39.916 40.800 0.047 0.000 1.102 172 D HN 0.255 nan 8.370 nan 0.000 0.427 173 F N 1.222 121.156 119.950 -0.027 0.000 2.450 173 F HA 0.529 5.056 4.527 0.001 0.000 0.332 173 F C 0.039 175.815 175.800 -0.040 0.000 1.093 173 F CA -0.236 57.743 58.000 -0.035 0.000 1.003 173 F CB 0.955 39.934 39.000 -0.035 0.000 1.151 173 F HN -0.275 nan 8.300 nan 0.000 0.474 174 K N 3.323 123.214 120.400 -0.848 0.000 2.375 174 K HA 0.713 5.033 4.320 0.001 0.000 0.249 174 K C -1.407 174.625 176.600 -0.945 0.000 0.942 174 K CA -0.989 54.920 56.287 -0.631 0.000 0.806 174 K CB 2.235 34.523 32.500 -0.353 0.000 1.227 174 K HN 0.674 nan 8.250 nan 0.000 0.430 175 S N 0.882 116.248 115.700 -0.558 0.000 2.537 175 S HA 0.455 4.926 4.470 0.001 0.000 0.270 175 S C -1.118 173.237 174.600 -0.408 0.000 1.142 175 S CA -1.150 56.756 58.200 -0.490 0.000 0.870 175 S CB 1.346 64.364 63.200 -0.302 0.000 1.112 175 S HN 0.499 nan 8.310 nan 0.000 0.466 176 N N 1.222 119.557 118.700 -0.609 0.000 2.456 176 N HA 0.777 5.518 4.740 0.001 0.000 0.296 176 N C -0.610 174.397 175.510 -0.839 0.000 1.102 176 N CA -0.366 52.235 53.050 -0.749 0.000 0.924 176 N CB 1.938 39.715 38.487 -1.185 0.000 1.186 176 N HN 0.948 nan 8.380 nan 0.000 0.492 177 S N -0.759 114.706 115.700 -0.391 0.000 2.625 177 S HA 0.891 5.362 4.470 0.001 0.000 0.271 177 S C -1.547 173.160 174.600 0.177 0.000 1.161 177 S CA -0.908 57.222 58.200 -0.116 0.000 0.820 177 S CB 1.950 65.129 63.200 -0.037 0.000 1.137 177 S HN 0.713 nan 8.310 nan 0.000 0.470 178 A N 0.577 123.566 122.820 0.283 0.000 2.547 178 A HA 0.763 5.083 4.320 0.001 0.000 0.297 178 A C -1.430 176.460 177.584 0.510 0.000 1.056 178 A CA -0.690 51.586 52.037 0.399 0.000 0.688 178 A CB 1.537 20.827 19.000 0.483 0.000 1.282 178 A HN 1.222 nan 8.150 nan 0.000 0.400 179 V N 0.828 121.064 119.914 0.536 0.000 2.628 179 V HA 0.862 4.983 4.120 0.001 0.000 0.306 179 V C 0.378 176.845 176.094 0.622 0.000 1.045 179 V CA 0.064 62.733 62.300 0.615 0.000 0.905 179 V CB 1.702 33.839 31.823 0.523 0.000 0.997 179 V HN 1.606 nan 8.190 nan 0.000 0.436 180 A N 3.876 127.051 122.820 0.591 0.000 2.454 180 A HA 1.051 5.371 4.320 0.001 0.000 0.302 180 A C -1.499 176.383 177.584 0.497 0.000 1.079 180 A CA -0.583 51.603 52.037 0.248 0.000 0.731 180 A CB 1.722 20.579 19.000 -0.238 0.000 1.299 180 A HN 1.507 nan 8.150 nan 0.000 0.413 181 W N -0.062 121.237 121.300 -0.001 0.000 3.161 181 W HA 0.724 5.385 4.660 0.001 0.000 0.314 181 W C -0.939 175.268 176.519 -0.520 0.000 1.245 181 W CA -0.034 57.213 57.345 -0.164 0.000 1.191 181 W CB 0.473 29.945 29.460 0.022 0.000 1.392 181 W HN 1.335 nan 8.180 nan 0.000 0.568 182 S N 0.131 115.566 115.700 -0.441 0.000 2.615 182 S HA 0.357 4.828 4.470 0.001 0.000 0.268 182 S C -0.670 173.857 174.600 -0.122 0.000 1.146 182 S CA -0.208 57.721 58.200 -0.453 0.000 0.818 182 S CB 0.790 63.364 63.200 -1.043 0.000 1.111 182 S HN 0.919 nan 8.310 nan 0.000 0.465 183 N N 0.909 119.591 118.700 -0.030 0.000 2.184 183 N HA 0.137 4.878 4.740 0.001 0.000 0.206 183 N C -0.384 175.146 175.510 0.034 0.000 1.151 183 N CA -0.395 52.682 53.050 0.044 0.000 0.878 183 N CB 0.103 38.633 38.487 0.072 0.000 1.014 183 N HN 0.387 nan 8.380 nan 0.000 0.512 184 K N 1.594 121.990 120.400 -0.007 0.000 2.448 184 K HA 0.040 4.361 4.320 0.001 0.000 0.278 184 K C 1.201 177.866 176.600 0.108 0.000 1.009 184 K CA 0.175 56.484 56.287 0.036 0.000 0.995 184 K CB 1.028 33.539 32.500 0.019 0.000 0.917 184 K HN 0.215 nan 8.250 nan 0.000 0.481 185 S N 1.884 117.634 115.700 0.084 0.000 2.348 185 S HA -0.169 4.302 4.470 0.001 0.000 0.221 185 S C 0.851 175.515 174.600 0.108 0.000 1.033 185 S CA 1.292 59.545 58.200 0.089 0.000 1.010 185 S CB -0.211 63.023 63.200 0.057 0.000 0.891 185 S HN 0.782 nan 8.310 nan 0.000 0.442 186 D N 0.788 121.245 120.400 0.094 0.000 2.688 186 D HA 0.151 4.791 4.640 0.001 0.000 0.228 186 D C -0.829 175.560 176.300 0.149 0.000 1.116 186 D CA -0.441 53.608 54.000 0.083 0.000 1.023 186 D CB -0.641 40.185 40.800 0.044 0.000 1.100 186 D HN 0.428 nan 8.370 nan 0.000 0.487 187 F N 1.301 121.251 119.950 0.001 0.000 2.828 187 F HA 0.521 5.049 4.527 0.001 0.000 0.355 187 F C -1.445 174.369 175.800 0.024 0.000 1.200 187 F CA -0.571 57.428 58.000 -0.002 0.000 1.062 187 F CB 1.275 40.275 39.000 -0.001 0.000 1.351 187 F HN 0.267 nan 8.300 nan 0.000 0.504 188 A N 3.295 125.790 122.820 -0.542 0.000 2.350 188 A HA 0.523 4.844 4.320 0.001 0.000 0.318 188 A C 0.383 177.637 177.584 -0.550 0.000 1.132 188 A CA -0.571 51.234 52.037 -0.386 0.000 0.811 188 A CB 0.813 19.710 19.000 -0.170 0.000 1.313 188 A HN 0.911 nan 8.150 nan 0.000 0.454 189 c N 0.187 118.653 118.600 -0.224 0.000 2.500 189 c HA 0.180 4.751 4.570 0.001 0.000 0.273 189 c C 2.801 176.960 174.090 0.116 0.000 1.428 189 c CA 0.890 57.191 56.329 -0.046 0.000 1.766 189 c CB -1.597 40.993 42.510 0.133 0.000 1.817 189 c HN 0.874 nan 8.230 nan 0.000 0.543 190 A N 2.109 124.939 122.820 0.016 0.000 2.015 190 A HA -0.163 4.158 4.320 0.001 0.000 0.219 190 A C 1.848 179.377 177.584 -0.090 0.000 1.163 190 A CA 1.838 53.839 52.037 -0.061 0.000 0.646 190 A CB -0.600 18.290 19.000 -0.184 0.000 0.806 190 A HN 0.894 nan 8.150 nan 0.000 0.448 191 N N -2.056 116.570 118.700 -0.124 0.000 2.257 191 N HA 0.272 5.013 4.740 0.001 0.000 0.200 191 N C 1.726 177.153 175.510 -0.139 0.000 1.163 191 N CA 0.656 53.633 53.050 -0.122 0.000 0.891 191 N CB -0.036 38.367 38.487 -0.140 0.000 1.067 191 N HN 0.190 nan 8.380 nan 0.000 0.497 192 A N 1.584 124.241 122.820 -0.272 0.000 1.923 192 A HA -0.179 4.141 4.320 0.001 0.000 0.222 192 A C 0.303 177.665 177.584 -0.370 0.000 1.258 192 A CA 1.333 53.160 52.037 -0.350 0.000 0.670 192 A CB -1.036 17.713 19.000 -0.420 0.000 0.834 192 A HN 0.377 nan 8.150 nan 0.000 0.470 193 F N -0.201 119.710 119.950 -0.065 0.000 2.385 193 F HA 0.504 5.032 4.527 0.002 0.000 0.360 193 F C 0.335 176.058 175.800 -0.128 0.000 1.122 193 F CA -0.826 57.101 58.000 -0.122 0.000 1.090 193 F CB 0.722 39.547 39.000 -0.293 0.000 1.150 193 F HN 0.223 nan 8.300 nan 0.000 0.472 194 N N 2.586 121.300 118.700 0.022 0.000 2.402 194 N HA 0.494 5.234 4.740 0.001 0.000 0.294 194 N C -1.413 174.093 175.510 -0.007 0.000 1.203 194 N CA -0.781 52.263 53.050 -0.010 0.000 0.838 194 N CB 0.963 39.431 38.487 -0.033 0.000 1.306 194 N HN 0.529 nan 8.380 nan 0.000 0.510 195 N N 0.725 119.412 118.700 -0.021 0.000 2.799 195 N HA -0.153 4.588 4.740 0.001 0.000 0.268 195 N C -1.157 174.333 175.510 -0.034 0.000 1.206 195 N CA 0.555 53.593 53.050 -0.021 0.000 0.721 195 N CB -1.480 37.002 38.487 -0.008 0.000 1.012 195 N HN 0.699 nan 8.380 nan 0.000 0.526 196 S N -0.152 115.529 115.700 -0.033 0.000 3.410 196 S HA -0.229 4.242 4.470 0.001 0.000 0.369 196 S C 0.558 175.127 174.600 -0.051 0.000 0.961 196 S CA 0.989 59.169 58.200 -0.033 0.000 1.248 196 S CB -1.588 61.600 63.200 -0.020 0.000 0.914 196 S HN 0.555 nan 8.310 nan 0.000 0.497 197 I N -0.964 119.555 120.570 -0.085 0.000 2.499 197 I HA 0.609 4.780 4.170 0.001 0.000 0.296 197 I C 0.601 176.706 176.117 -0.020 0.000 0.992 197 I CA -1.521 59.708 61.300 -0.119 0.000 1.297 197 I CB 0.593 38.386 38.000 -0.347 0.000 1.410 197 I HN 0.039 nan 8.210 nan 0.000 0.507 198 I N 5.283 125.878 120.570 0.042 0.000 2.948 198 I HA -0.007 4.164 4.170 0.001 0.000 0.303 198 I C -1.272 174.881 176.117 0.060 0.000 1.224 198 I CA -1.234 60.103 61.300 0.061 0.000 1.442 198 I CB -0.694 37.365 38.000 0.099 0.000 1.328 198 I HN 0.567 nan 8.210 nan 0.000 0.578 199 P HA -0.102 nan 4.420 nan 0.000 0.241 199 P C 1.000 178.345 177.300 0.074 0.000 1.191 199 P CA 0.884 64.016 63.100 0.053 0.000 0.771 199 P CB 0.288 32.008 31.700 0.032 0.000 0.929 200 E N 0.847 121.092 120.200 0.075 0.000 2.299 200 E HA -0.035 4.315 4.350 0.001 0.000 0.193 200 E C 0.473 177.126 176.600 0.088 0.000 0.998 200 E CA -0.121 56.324 56.400 0.076 0.000 0.851 200 E CB -0.000 29.738 29.700 0.063 0.000 0.795 200 E HN 0.368 nan 8.360 nan 0.000 0.492 201 D N 1.074 121.531 120.400 0.095 0.000 2.423 201 D HA -0.042 4.599 4.640 0.001 0.000 0.238 201 D C -0.062 176.249 176.300 0.018 0.000 1.142 201 D CA 0.228 54.247 54.000 0.032 0.000 0.884 201 D CB 1.032 41.829 40.800 -0.005 0.000 1.199 201 D HN -0.172 nan 8.370 nan 0.000 0.438 202 T N 0.776 115.267 114.554 -0.105 0.000 2.788 202 T HA 0.473 4.824 4.350 0.001 0.000 0.280 202 T C -0.129 174.386 174.700 -0.309 0.000 0.984 202 T CA -0.333 61.739 62.100 -0.048 0.000 0.972 202 T CB 0.423 69.271 68.868 -0.034 0.000 1.039 202 T HN 0.376 nan 8.240 nan 0.000 0.530 203 F N 0.000 119.927 119.950 -0.038 0.000 2.286 203 F HA 0.000 4.528 4.527 0.002 0.000 0.279 203 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 203 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574