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 1mfe_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGTVTS GNHANWVQEK PDHLFTGLIG DATA SEQUENCE DTNNRAPGVP ARFSGSLIGD KAALTITGAQ PEDEAIYFcA LWCNNHWIFG DATA SEQUENCE GGTKLTVLGQ PKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTARAWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 3 V N 2.716 122.632 119.914 0.003 0.000 2.394 3 V HA 0.524 4.642 4.120 -0.004 0.000 0.282 3 V C 0.061 176.174 176.094 0.032 0.000 1.031 3 V CA -0.545 61.771 62.300 0.027 0.000 0.881 3 V CB 1.592 33.431 31.823 0.026 0.000 0.982 3 V HN 0.730 nan 8.190 nan 0.000 0.451 4 V N 4.298 124.245 119.914 0.054 0.000 2.394 4 V HA 0.472 4.590 4.120 -0.004 0.000 0.282 4 V C 0.288 176.425 176.094 0.072 0.000 1.031 4 V CA -0.152 62.181 62.300 0.055 0.000 0.881 4 V CB 1.908 33.769 31.823 0.063 0.000 0.982 4 V HN 0.948 nan 8.190 nan 0.000 0.451 5 T N 5.691 120.281 114.554 0.060 0.000 2.807 5 T HA 0.575 4.923 4.350 -0.004 0.000 0.279 5 T C -0.645 174.101 174.700 0.077 0.000 0.993 5 T CA -0.482 61.658 62.100 0.067 0.000 0.970 5 T CB 1.355 70.255 68.868 0.053 0.000 0.950 5 T HN 0.719 nan 8.240 nan 0.000 0.441 6 Q N 1.623 121.475 119.800 0.088 0.000 2.423 6 Q HA 0.402 4.740 4.340 -0.004 0.000 0.278 6 Q C -0.926 175.126 176.000 0.087 0.000 1.097 6 Q CA -1.148 54.720 55.803 0.108 0.000 0.809 6 Q CB 2.185 30.999 28.738 0.127 0.000 1.391 6 Q HN 0.524 nan 8.270 nan 0.000 0.428 7 E N 0.453 120.706 120.200 0.088 0.000 2.481 7 E HA -0.087 4.260 4.350 -0.004 0.000 0.263 7 E C 0.477 177.106 176.600 0.049 0.000 0.992 7 E CA 0.543 56.978 56.400 0.058 0.000 0.938 7 E CB 0.459 30.189 29.700 0.049 0.000 0.933 7 E HN 0.660 nan 8.360 nan 0.000 0.453 8 S N 1.286 117.005 115.700 0.031 0.000 2.458 8 S HA 0.315 4.782 4.470 -0.004 0.000 0.223 8 S C 0.632 175.238 174.600 0.009 0.000 1.019 8 S CA 0.066 58.279 58.200 0.021 0.000 0.937 8 S CB 0.448 63.660 63.200 0.019 0.000 0.788 8 S HN 0.545 nan 8.310 nan 0.000 0.511 9 A N 0.705 123.528 122.820 0.005 0.000 2.488 9 A HA 0.738 5.056 4.320 -0.004 0.000 0.295 9 A C -1.179 176.400 177.584 -0.009 0.000 1.045 9 A CA -0.737 51.296 52.037 -0.006 0.000 0.703 9 A CB 1.079 20.062 19.000 -0.027 0.000 1.271 9 A HN 0.326 nan 8.150 nan 0.000 0.400 10 L N 1.040 122.259 121.223 -0.006 0.000 2.341 10 L HA 0.771 5.109 4.340 -0.004 0.000 0.267 10 L C -0.388 176.466 176.870 -0.028 0.000 1.009 10 L CA -0.652 54.176 54.840 -0.019 0.000 0.819 10 L CB 2.795 44.841 42.059 -0.021 0.000 1.323 10 L HN 0.728 nan 8.230 nan 0.000 0.425 11 T N 0.217 114.748 114.554 -0.038 0.000 2.841 11 T HA 0.496 4.844 4.350 -0.004 0.000 0.285 11 T C -0.509 174.171 174.700 -0.034 0.000 0.991 11 T CA -0.367 61.708 62.100 -0.043 0.000 0.966 11 T CB 1.998 70.826 68.868 -0.066 0.000 0.962 11 T HN 0.618 nan 8.240 nan 0.000 0.438 12 T N 1.280 115.821 114.554 -0.022 0.000 2.838 12 T HA 0.680 5.028 4.350 -0.004 0.000 0.292 12 T C -0.689 174.011 174.700 -0.001 0.000 1.113 12 T CA -0.509 61.579 62.100 -0.020 0.000 1.008 12 T CB 1.396 70.243 68.868 -0.036 0.000 1.259 12 T HN 0.472 nan 8.240 nan 0.000 0.520 13 S N 2.545 118.244 115.700 -0.003 0.000 2.651 13 S HA 0.602 5.070 4.470 -0.004 0.000 0.291 13 S C -2.650 171.954 174.600 0.006 0.000 1.141 13 S CA -1.099 57.108 58.200 0.012 0.000 1.027 13 S CB 1.204 64.408 63.200 0.007 0.000 1.043 13 S HN 0.572 nan 8.310 nan 0.000 0.530 14 P HA 0.233 nan 4.420 nan 0.000 0.264 14 P C 0.918 178.211 177.300 -0.013 0.000 1.193 14 P CA 0.903 64.006 63.100 0.004 0.000 0.763 14 P CB 0.195 31.904 31.700 0.015 0.000 0.810 15 G N 1.290 110.072 108.800 -0.029 0.000 2.234 15 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.235 15 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.235 15 G C 0.250 175.124 174.900 -0.044 0.000 0.997 15 G CA -0.295 44.784 45.100 -0.035 0.000 0.623 15 G HN 0.495 nan 8.290 nan 0.000 0.514 16 E N 0.638 120.811 120.200 -0.045 0.000 2.312 16 E HA 0.590 4.938 4.350 -0.004 0.000 0.259 16 E C -0.100 176.456 176.600 -0.074 0.000 1.122 16 E CA 0.026 56.396 56.400 -0.051 0.000 0.922 16 E CB 0.756 30.432 29.700 -0.041 0.000 1.109 16 E HN 0.135 nan 8.360 nan 0.000 0.442 17 T N 0.545 115.054 114.554 -0.075 0.000 2.797 17 T HA 0.442 4.790 4.350 -0.004 0.000 0.279 17 T C -0.677 173.966 174.700 -0.096 0.000 0.991 17 T CA -0.488 61.555 62.100 -0.096 0.000 0.979 17 T CB 1.240 70.058 68.868 -0.083 0.000 0.943 17 T HN 0.164 nan 8.240 nan 0.000 0.444 18 V N 3.176 123.014 119.914 -0.126 0.000 2.823 18 V HA 0.770 4.888 4.120 -0.004 0.000 0.312 18 V C -0.835 175.170 176.094 -0.149 0.000 1.072 18 V CA -0.309 61.918 62.300 -0.122 0.000 0.937 18 V CB 2.592 34.341 31.823 -0.124 0.000 1.013 18 V HN 0.942 nan 8.190 nan 0.000 0.430 19 T N 6.807 121.286 114.554 -0.124 0.000 2.841 19 T HA 0.632 4.980 4.350 -0.004 0.000 0.285 19 T C -1.048 173.583 174.700 -0.115 0.000 0.991 19 T CA -0.228 61.792 62.100 -0.134 0.000 0.966 19 T CB 1.197 70.015 68.868 -0.084 0.000 0.962 19 T HN 0.406 nan 8.240 nan 0.000 0.438 20 L N 3.851 124.970 121.223 -0.172 0.000 2.295 20 L HA 0.613 4.951 4.340 -0.004 0.000 0.285 20 L C 0.936 177.854 176.870 0.079 0.000 1.035 20 L CA -0.325 54.468 54.840 -0.079 0.000 0.806 20 L CB 1.611 43.558 42.059 -0.186 0.000 1.214 20 L HN 0.785 nan 8.230 nan 0.000 0.426 21 T N -1.090 113.588 114.554 0.206 0.000 2.940 21 T HA 0.613 4.961 4.350 -0.004 0.000 0.288 21 T C -0.597 174.315 174.700 0.354 0.000 1.033 21 T CA -0.787 61.484 62.100 0.286 0.000 1.033 21 T CB 1.698 70.657 68.868 0.152 0.000 1.079 21 T HN 0.624 nan 8.240 nan 0.000 0.496 22 c N 3.440 122.212 118.600 0.288 0.000 2.478 22 c HA 0.717 5.284 4.570 -0.004 0.000 0.334 22 c C -0.236 173.902 174.090 0.080 0.000 1.106 22 c CA -0.683 55.718 56.329 0.121 0.000 1.363 22 c CB -0.600 41.865 42.510 -0.075 0.000 1.941 22 c HN 1.146 nan 8.230 nan 0.000 0.436 23 R N 3.641 124.178 120.500 0.063 0.000 2.787 23 R HA 0.860 5.198 4.340 -0.004 0.000 0.271 23 R C -0.555 175.763 176.300 0.029 0.000 0.993 23 R CA -0.443 55.685 56.100 0.047 0.000 0.993 23 R CB 1.596 31.925 30.300 0.048 0.000 1.155 23 R HN 0.530 nan 8.270 nan 0.000 0.486 24 S N -0.223 115.488 115.700 0.019 0.000 2.503 24 S HA 0.151 4.619 4.470 -0.004 0.000 0.301 24 S C 0.696 175.299 174.600 0.005 0.000 1.087 24 S CA -0.634 57.570 58.200 0.008 0.000 1.042 24 S CB 1.583 64.780 63.200 -0.006 0.000 1.043 24 S HN 0.725 nan 8.310 nan 0.000 0.489 25 S N 2.175 117.876 115.700 0.002 0.000 2.507 25 S HA -0.079 4.389 4.470 -0.004 0.000 0.235 25 S C 1.365 175.958 174.600 -0.012 0.000 0.988 25 S CA 1.106 59.305 58.200 -0.002 0.000 0.944 25 S CB -0.927 62.271 63.200 -0.002 0.000 0.762 25 S HN 0.932 nan 8.310 nan 0.000 0.526 26 T N -1.623 112.919 114.554 -0.020 0.000 3.235 26 T HA 0.558 4.906 4.350 -0.004 0.000 0.251 26 T C 1.046 175.732 174.700 -0.023 0.000 1.060 26 T CA 0.128 62.212 62.100 -0.028 0.000 0.949 26 T CB -0.485 68.356 68.868 -0.044 0.000 1.020 26 T HN 1.074 nan 8.240 nan 0.000 0.564 27 G N 1.829 110.621 108.800 -0.013 0.000 2.500 27 G HA2 0.006 3.964 3.960 -0.004 0.000 0.209 27 G HA3 0.006 3.964 3.960 -0.004 0.000 0.209 27 G C -0.065 174.832 174.900 -0.005 0.000 1.283 27 G CA -0.386 44.709 45.100 -0.008 0.000 0.960 27 G HN 1.240 nan 8.290 nan 0.000 0.528 28 T N -1.491 113.062 114.554 -0.002 0.000 2.923 28 T HA 0.367 4.715 4.350 -0.004 0.000 0.304 28 T C 0.706 175.405 174.700 -0.000 0.000 1.044 28 T CA 0.291 62.393 62.100 0.004 0.000 1.141 28 T CB 0.773 69.644 68.868 0.004 0.000 1.023 28 T HN 1.635 nan 8.240 nan 0.000 0.533 29 V N 5.331 125.251 119.914 0.011 0.000 2.530 29 V HA 0.492 4.610 4.120 -0.004 0.000 0.282 29 V C 1.214 177.314 176.094 0.009 0.000 1.048 29 V CA 0.040 62.346 62.300 0.010 0.000 0.997 29 V CB 0.689 32.531 31.823 0.032 0.000 0.987 29 V HN 1.315 nan 8.190 nan 0.000 0.477 30 T N 0.890 115.438 114.554 -0.010 0.000 2.724 30 T HA 0.326 4.674 4.350 -0.004 0.000 0.274 30 T C 1.108 175.789 174.700 -0.031 0.000 0.984 30 T CA 0.054 62.146 62.100 -0.014 0.000 1.024 30 T CB 1.503 70.355 68.868 -0.027 0.000 1.320 30 T HN 0.374 nan 8.240 nan 0.000 0.555 31 S N 0.101 115.779 115.700 -0.037 0.000 2.382 31 S HA 0.066 4.534 4.470 -0.004 0.000 0.228 31 S C 2.233 176.702 174.600 -0.218 0.000 1.027 31 S CA 1.130 59.297 58.200 -0.055 0.000 0.991 31 S CB -1.050 62.139 63.200 -0.019 0.000 0.823 31 S HN 0.988 nan 8.310 nan 0.000 0.469 32 G N 1.346 109.999 108.800 -0.245 0.000 2.625 32 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.214 32 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.214 32 G C 0.990 175.597 174.900 -0.488 0.000 1.132 32 G CA 0.328 45.171 45.100 -0.428 0.000 0.782 32 G HN 0.554 nan 8.290 nan 0.000 0.538 33 N N 0.112 118.653 118.700 -0.266 0.000 2.412 33 N HA 0.025 4.763 4.740 -0.004 0.000 0.184 33 N C 0.142 175.667 175.510 0.024 0.000 1.101 33 N CA -0.207 52.781 53.050 -0.104 0.000 0.881 33 N CB 0.032 38.496 38.487 -0.037 0.000 0.969 33 N HN 0.237 nan 8.380 nan 0.000 0.459 34 H N -0.795 118.331 119.070 0.094 0.000 2.626 34 H HA -0.182 4.372 4.556 -0.004 0.000 0.317 34 H C 0.066 175.541 175.328 0.245 0.000 1.140 34 H CA 0.553 56.691 56.048 0.150 0.000 1.134 34 H CB -2.059 27.781 29.762 0.130 0.000 1.486 34 H HN 0.320 nan 8.280 nan 0.000 0.417 35 A N 1.349 124.319 122.820 0.250 0.000 2.583 35 A HA 0.016 4.334 4.320 -0.004 0.000 0.249 35 A C 0.802 178.476 177.584 0.151 0.000 1.035 35 A CA 0.495 52.630 52.037 0.163 0.000 0.777 35 A CB 0.003 19.059 19.000 0.095 0.000 0.942 35 A HN 0.598 nan 8.150 nan 0.000 0.516 36 N N 1.307 120.032 118.700 0.041 0.000 2.405 36 N HA 0.504 5.242 4.740 -0.004 0.000 0.299 36 N C -1.467 173.938 175.510 -0.175 0.000 1.075 36 N CA -0.218 52.808 53.050 -0.040 0.000 0.884 36 N CB 1.207 39.555 38.487 -0.231 0.000 1.194 36 N HN 0.729 nan 8.380 nan 0.000 0.491 37 W N 1.749 123.107 121.300 0.097 0.000 2.656 37 W HA 0.507 5.164 4.660 -0.004 0.000 0.327 37 W C -0.248 176.370 176.519 0.165 0.000 1.041 37 W CA -0.617 56.825 57.345 0.161 0.000 1.229 37 W CB 1.273 30.837 29.460 0.173 0.000 1.397 37 W HN 0.110 nan 8.180 nan 0.000 0.479 38 V N -0.056 120.149 119.914 0.485 0.000 3.130 38 V HA 0.621 4.738 4.120 -0.004 0.000 0.310 38 V C -1.051 175.255 176.094 0.354 0.000 1.158 38 V CA -1.315 61.205 62.300 0.367 0.000 1.029 38 V CB 1.843 33.873 31.823 0.346 0.000 1.057 38 V HN 0.584 nan 8.190 nan 0.000 0.436 39 Q N 0.878 120.777 119.800 0.166 0.000 2.331 39 Q HA 0.470 4.808 4.340 -0.004 0.000 0.267 39 Q C -1.061 174.827 176.000 -0.187 0.000 1.006 39 Q CA -0.412 55.314 55.803 -0.129 0.000 0.818 39 Q CB 2.118 30.707 28.738 -0.248 0.000 1.276 39 Q HN 0.956 nan 8.270 nan 0.000 0.450 40 E N 3.995 123.989 120.200 -0.343 0.000 2.113 40 E HA 0.280 4.627 4.350 -0.004 0.000 0.273 40 E C -1.083 175.302 176.600 -0.358 0.000 0.924 40 E CA -0.288 55.749 56.400 -0.606 0.000 0.764 40 E CB 1.039 30.369 29.700 -0.616 0.000 1.104 40 E HN 0.427 nan 8.360 nan 0.000 0.406 41 K N 3.724 123.950 120.400 -0.291 0.000 2.168 41 K HA 0.431 4.749 4.320 -0.004 0.000 0.239 41 K C -2.479 174.046 176.600 -0.125 0.000 0.999 41 K CA -2.131 54.061 56.287 -0.157 0.000 0.900 41 K CB 1.018 33.454 32.500 -0.106 0.000 1.111 41 K HN 0.332 nan 8.250 nan 0.000 0.452 42 P HA -0.031 nan 4.420 nan 0.000 0.262 42 P C -1.193 176.044 177.300 -0.104 0.000 1.182 42 P CA 0.773 63.829 63.100 -0.073 0.000 0.761 42 P CB 0.204 31.869 31.700 -0.059 0.000 0.795 43 D N 1.898 122.201 120.400 -0.161 0.000 2.798 43 D HA -0.146 4.492 4.640 -0.004 0.000 0.237 43 D C -0.434 175.756 176.300 -0.184 0.000 1.092 43 D CA 0.563 54.413 54.000 -0.251 0.000 0.727 43 D CB -1.913 38.799 40.800 -0.146 0.000 1.087 43 D HN 0.560 nan 8.370 nan 0.000 0.437 44 H N -2.751 116.317 119.070 -0.004 0.000 2.741 44 H HA -0.224 4.330 4.556 -0.004 0.000 0.305 44 H C 0.215 175.607 175.328 0.106 0.000 1.169 44 H CA 0.806 56.899 56.048 0.074 0.000 1.144 44 H CB -1.696 28.154 29.762 0.145 0.000 1.397 44 H HN 0.417 nan 8.280 nan 0.000 0.409 45 L N 0.901 122.143 121.223 0.033 0.000 2.270 45 L HA 0.378 4.716 4.340 -0.004 0.000 0.286 45 L C -0.193 176.645 176.870 -0.052 0.000 1.059 45 L CA -0.240 54.620 54.840 0.034 0.000 0.839 45 L CB 0.109 42.157 42.059 -0.020 0.000 1.221 45 L HN 0.028 nan 8.230 nan 0.000 0.431 46 F N 1.999 121.960 119.950 0.019 0.000 2.443 46 F HA 0.548 5.072 4.527 -0.005 0.000 0.335 46 F C 0.458 176.253 175.800 -0.007 0.000 1.104 46 F CA -0.383 57.621 58.000 0.007 0.000 1.013 46 F CB 2.123 41.121 39.000 -0.004 0.000 1.136 46 F HN 0.199 nan 8.300 nan 0.000 0.470 47 T N 2.043 116.704 114.554 0.179 0.000 2.881 47 T HA 0.441 4.788 4.350 -0.004 0.000 0.291 47 T C 0.067 174.815 174.700 0.080 0.000 0.990 47 T CA -0.868 61.279 62.100 0.078 0.000 0.976 47 T CB 1.352 70.220 68.868 -0.001 0.000 0.970 47 T HN 0.842 nan 8.240 nan 0.000 0.438 48 G N 1.947 110.780 108.800 0.055 0.000 2.398 48 G HA2 0.414 4.371 3.960 -0.004 0.000 0.246 48 G HA3 0.414 4.371 3.960 -0.004 0.000 0.246 48 G C 0.351 175.263 174.900 0.020 0.000 1.289 48 G CA -0.223 44.904 45.100 0.046 0.000 0.869 48 G HN 0.539 nan 8.290 nan 0.000 0.543 49 L N 2.091 123.344 121.223 0.051 0.000 2.435 49 L HA 0.452 4.790 4.340 -0.004 0.000 0.195 49 L C 0.577 177.482 176.870 0.060 0.000 1.072 49 L CA 0.702 55.539 54.840 -0.003 0.000 0.833 49 L CB 0.003 42.056 42.059 -0.011 0.000 1.081 49 L HN 0.325 nan 8.230 nan 0.000 0.485 50 I N -0.614 120.053 120.570 0.160 0.000 2.499 50 I HA 0.561 4.729 4.170 -0.004 0.000 0.288 50 I C 0.092 176.318 176.117 0.181 0.000 1.048 50 I CA -0.512 60.909 61.300 0.202 0.000 1.062 50 I CB 0.973 39.179 38.000 0.344 0.000 1.238 50 I HN 0.101 nan 8.210 nan 0.000 0.426 51 G N 2.494 111.372 108.800 0.130 0.000 2.473 51 G HA2 0.470 4.427 3.960 -0.004 0.000 0.321 51 G HA3 0.470 4.427 3.960 -0.004 0.000 0.321 51 G C -0.395 174.587 174.900 0.136 0.000 1.200 51 G CA -0.359 44.798 45.100 0.095 0.000 0.963 51 G HN 0.659 nan 8.290 nan 0.000 0.483 52 D N -0.279 120.216 120.400 0.159 0.000 2.755 52 D HA -0.213 4.425 4.640 -0.004 0.000 0.227 52 D C 1.365 177.795 176.300 0.218 0.000 1.211 52 D CA 1.830 55.957 54.000 0.212 0.000 0.663 52 D CB -0.985 39.894 40.800 0.131 0.000 0.983 52 D HN 0.810 nan 8.370 nan 0.000 0.407 53 T N -0.781 113.915 114.554 0.237 0.000 12.481 53 T HA -0.369 3.979 4.350 -0.004 0.000 0.418 53 T C 0.937 175.773 174.700 0.226 0.000 1.450 53 T CA 2.042 64.278 62.100 0.227 0.000 2.393 53 T CB -1.376 67.594 68.868 0.171 0.000 2.837 53 T HN 0.755 nan 8.240 nan 0.000 0.792 54 N N 0.137 118.940 118.700 0.172 0.000 2.142 54 N HA 0.078 4.816 4.740 -0.004 0.000 0.233 54 N C -0.970 174.609 175.510 0.115 0.000 1.335 54 N CA -0.520 52.615 53.050 0.141 0.000 0.837 54 N CB 0.580 39.131 38.487 0.107 0.000 1.238 54 N HN 0.289 nan 8.380 nan 0.000 0.501 55 N N 2.023 120.791 118.700 0.113 0.000 2.422 55 N HA 0.140 4.877 4.740 -0.004 0.000 0.264 55 N C -0.305 175.255 175.510 0.083 0.000 1.063 55 N CA -0.099 53.002 53.050 0.084 0.000 0.959 55 N CB 1.153 39.680 38.487 0.067 0.000 1.087 55 N HN 0.160 nan 8.380 nan 0.000 0.483 56 R N 1.157 121.701 120.500 0.073 0.000 2.484 56 R HA 0.169 4.507 4.340 -0.004 0.000 0.293 56 R C 0.460 176.787 176.300 0.046 0.000 1.023 56 R CA -0.127 56.013 56.100 0.066 0.000 1.037 56 R CB 0.387 30.729 30.300 0.070 0.000 0.951 56 R HN 0.598 nan 8.270 nan 0.000 0.418 57 A N 6.126 128.966 122.820 0.034 0.000 2.429 57 A HA 0.204 4.522 4.320 -0.004 0.000 0.242 57 A C -1.830 175.762 177.584 0.014 0.000 1.088 57 A CA -1.142 50.906 52.037 0.017 0.000 0.784 57 A CB -0.333 18.671 19.000 0.007 0.000 1.038 57 A HN 0.518 nan 8.150 nan 0.000 0.501 58 P HA 0.122 nan 4.420 nan 0.000 0.260 58 P C 0.715 178.022 177.300 0.012 0.000 1.185 58 P CA 1.647 64.754 63.100 0.011 0.000 0.763 58 P CB 0.124 31.828 31.700 0.006 0.000 0.776 59 G N 1.928 110.740 108.800 0.020 0.000 2.147 59 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.244 59 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.244 59 G C 0.024 174.942 174.900 0.030 0.000 1.005 59 G CA -0.243 44.872 45.100 0.025 0.000 0.713 59 G HN 0.547 nan 8.290 nan 0.000 0.515 60 V N 1.734 121.665 119.914 0.029 0.000 2.461 60 V HA 0.385 4.503 4.120 -0.004 0.000 0.275 60 V C -1.115 175.055 176.094 0.126 0.000 1.047 60 V CA -1.292 61.027 62.300 0.032 0.000 0.955 60 V CB 1.301 33.112 31.823 -0.020 0.000 0.988 60 V HN 0.191 nan 8.190 nan 0.000 0.471 61 P HA 0.055 nan 4.420 nan 0.000 0.265 61 P C 0.485 177.922 177.300 0.228 0.000 1.187 61 P CA 0.034 63.269 63.100 0.226 0.000 0.766 61 P CB 0.613 32.474 31.700 0.268 0.000 0.820 62 A N 3.970 126.861 122.820 0.118 0.000 2.225 62 A HA -0.199 4.119 4.320 -0.004 0.000 0.215 62 A C 1.855 179.465 177.584 0.042 0.000 1.164 62 A CA 1.127 53.213 52.037 0.083 0.000 0.710 62 A CB -0.871 18.155 19.000 0.044 0.000 0.780 62 A HN 0.681 nan 8.150 nan 0.000 0.473 63 R N -1.787 118.704 120.500 -0.015 0.000 2.280 63 R HA 0.053 4.391 4.340 -0.004 0.000 0.207 63 R C -0.594 175.549 176.300 -0.263 0.000 1.043 63 R CA 0.330 56.329 56.100 -0.169 0.000 1.006 63 R CB -0.438 29.693 30.300 -0.282 0.000 0.885 63 R HN 0.343 nan 8.270 nan 0.000 0.467 64 F N 2.251 122.182 119.950 -0.032 0.000 2.411 64 F HA 0.278 4.803 4.527 -0.004 0.000 0.355 64 F C 0.316 176.083 175.800 -0.055 0.000 1.117 64 F CA -0.415 57.550 58.000 -0.058 0.000 1.139 64 F CB 1.523 40.510 39.000 -0.021 0.000 1.120 64 F HN 0.055 nan 8.300 nan 0.000 0.493 65 S N 1.547 117.283 115.700 0.060 0.000 2.549 65 S HA 0.914 5.382 4.470 -0.004 0.000 0.280 65 S C -0.530 174.054 174.600 -0.027 0.000 1.109 65 S CA -0.929 57.289 58.200 0.031 0.000 0.905 65 S CB 1.783 64.987 63.200 0.007 0.000 1.081 65 S HN 0.827 nan 8.310 nan 0.000 0.477 66 G N 0.455 109.267 108.800 0.020 0.000 2.448 66 G HA2 0.747 4.705 3.960 -0.004 0.000 0.324 66 G HA3 0.747 4.705 3.960 -0.004 0.000 0.324 66 G C -0.635 174.317 174.900 0.088 0.000 1.203 66 G CA -0.540 44.585 45.100 0.041 0.000 0.954 66 G HN 1.607 nan 8.290 nan 0.000 0.480 67 S N 0.049 115.818 115.700 0.115 0.000 2.611 67 S HA 0.586 5.054 4.470 -0.004 0.000 0.268 67 S C -1.204 173.474 174.600 0.128 0.000 1.156 67 S CA -0.933 57.330 58.200 0.104 0.000 0.817 67 S CB 1.060 64.296 63.200 0.059 0.000 1.122 67 S HN 0.568 nan 8.310 nan 0.000 0.466 68 L N 1.358 122.641 121.223 0.100 0.000 2.275 68 L HA 0.544 4.881 4.340 -0.004 0.000 0.288 68 L C -0.811 176.102 176.870 0.071 0.000 1.046 68 L CA -0.596 54.301 54.840 0.095 0.000 0.805 68 L CB 0.903 43.008 42.059 0.076 0.000 1.193 68 L HN 0.613 nan 8.230 nan 0.000 0.426 69 I N 3.813 124.426 120.570 0.071 0.000 2.503 69 I HA 0.388 4.556 4.170 -0.004 0.000 0.277 69 I C 0.850 176.995 176.117 0.046 0.000 1.078 69 I CA -0.129 61.201 61.300 0.049 0.000 1.184 69 I CB 0.812 38.837 38.000 0.043 0.000 1.353 69 I HN 0.923 nan 8.210 nan 0.000 0.490 70 G N 5.364 114.187 108.800 0.038 0.000 2.596 70 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.258 70 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.258 70 G C 0.460 175.381 174.900 0.034 0.000 1.207 70 G CA 0.294 45.413 45.100 0.032 0.000 0.954 70 G HN 0.681 nan 8.290 nan 0.000 0.551 71 D N 1.715 122.134 120.400 0.033 0.000 2.319 71 D HA 0.196 4.834 4.640 -0.004 0.000 0.230 71 D C 0.630 176.955 176.300 0.042 0.000 1.094 71 D CA 0.703 54.721 54.000 0.031 0.000 0.856 71 D CB 0.134 40.948 40.800 0.023 0.000 0.915 71 D HN 0.623 nan 8.370 nan 0.000 0.517 72 K N -0.038 120.398 120.400 0.060 0.000 2.385 72 K HA 0.674 4.992 4.320 -0.004 0.000 0.248 72 K C -0.869 175.805 176.600 0.123 0.000 0.955 72 K CA -0.932 55.406 56.287 0.086 0.000 0.816 72 K CB 2.515 35.072 32.500 0.094 0.000 1.250 72 K HN 0.008 nan 8.250 nan 0.000 0.434 73 A N 1.072 123.992 122.820 0.167 0.000 2.304 73 A HA 0.797 5.115 4.320 -0.004 0.000 0.301 73 A C -0.815 177.021 177.584 0.420 0.000 1.132 73 A CA -0.375 51.823 52.037 0.268 0.000 0.819 73 A CB 0.751 19.908 19.000 0.261 0.000 1.094 73 A HN 0.703 nan 8.150 nan 0.000 0.492 74 A N 1.094 124.147 122.820 0.388 0.000 2.515 74 A HA 0.657 4.975 4.320 -0.004 0.000 0.298 74 A C -1.334 176.190 177.584 -0.099 0.000 1.059 74 A CA -0.442 51.725 52.037 0.217 0.000 0.698 74 A CB 1.256 20.305 19.000 0.082 0.000 1.289 74 A HN 1.500 nan 8.150 nan 0.000 0.404 75 L N 1.448 122.303 121.223 -0.614 0.000 2.305 75 L HA 0.724 5.062 4.340 -0.004 0.000 0.284 75 L C -0.447 176.145 176.870 -0.464 0.000 1.013 75 L CA 0.405 54.721 54.840 -0.873 0.000 0.819 75 L CB 1.813 42.885 42.059 -1.645 0.000 1.227 75 L HN 0.637 nan 8.230 nan 0.000 0.417 76 T N 6.533 120.909 114.554 -0.297 0.000 2.792 76 T HA 0.554 4.902 4.350 -0.004 0.000 0.280 76 T C -0.133 174.427 174.700 -0.232 0.000 0.990 76 T CA -0.132 61.837 62.100 -0.219 0.000 0.960 76 T CB 0.750 69.534 68.868 -0.140 0.000 0.939 76 T HN 0.393 nan 8.240 nan 0.000 0.439 77 I N 3.399 123.801 120.570 -0.281 0.000 2.306 77 I HA 0.217 4.385 4.170 -0.004 0.000 0.288 77 I C 0.367 176.319 176.117 -0.274 0.000 1.036 77 I CA -0.537 60.536 61.300 -0.377 0.000 1.221 77 I CB 0.999 38.723 38.000 -0.460 0.000 1.385 77 I HN 0.489 nan 8.210 nan 0.000 0.472 78 T N 5.055 119.466 114.554 -0.237 0.000 2.782 78 T HA 0.379 4.726 4.350 -0.004 0.000 0.298 78 T C 0.739 175.345 174.700 -0.157 0.000 0.944 78 T CA -0.151 61.853 62.100 -0.160 0.000 1.001 78 T CB 0.546 69.346 68.868 -0.114 0.000 0.932 78 T HN 1.011 nan 8.240 nan 0.000 0.524 79 G N 2.885 111.603 108.800 -0.136 0.000 2.520 79 G HA2 0.046 4.004 3.960 -0.004 0.000 0.264 79 G HA3 0.046 4.004 3.960 -0.004 0.000 0.264 79 G C 0.162 174.981 174.900 -0.136 0.000 1.140 79 G CA -0.565 44.467 45.100 -0.112 0.000 1.012 79 G HN 1.111 nan 8.290 nan 0.000 0.511 80 A N 0.880 123.617 122.820 -0.139 0.000 2.548 80 A HA 0.527 4.844 4.320 -0.004 0.000 0.247 80 A C 0.809 178.355 177.584 -0.064 0.000 1.067 80 A CA 0.406 52.364 52.037 -0.133 0.000 0.757 80 A CB 0.326 19.262 19.000 -0.107 0.000 0.996 80 A HN 0.614 nan 8.150 nan 0.000 0.504 81 Q N 2.450 122.226 119.800 -0.040 0.000 2.193 81 Q HA 0.264 4.601 4.340 -0.004 0.000 0.246 81 Q C -1.917 174.109 176.000 0.044 0.000 0.959 81 Q CA -2.018 53.788 55.803 0.006 0.000 0.904 81 Q CB 0.163 28.913 28.738 0.019 0.000 1.238 81 Q HN 0.418 nan 8.270 nan 0.000 0.469 82 P HA -0.208 nan 4.420 nan 0.000 0.218 82 P C 0.928 178.282 177.300 0.090 0.000 1.148 82 P CA 1.468 64.612 63.100 0.073 0.000 0.822 82 P CB 0.166 31.895 31.700 0.047 0.000 0.784 83 E N -0.660 119.589 120.200 0.083 0.000 2.515 83 E HA -0.147 4.200 4.350 -0.004 0.000 0.201 83 E C 0.311 177.001 176.600 0.150 0.000 1.071 83 E CA 0.755 57.212 56.400 0.095 0.000 0.880 83 E CB -0.659 29.090 29.700 0.082 0.000 0.828 83 E HN 0.229 nan 8.360 nan 0.000 0.540 84 D N 1.520 122.035 120.400 0.191 0.000 2.339 84 D HA -0.022 4.616 4.640 -0.004 0.000 0.217 84 D C -0.012 176.479 176.300 0.318 0.000 1.050 84 D CA 0.216 54.405 54.000 0.314 0.000 0.856 84 D CB 0.028 40.989 40.800 0.267 0.000 0.922 84 D HN 0.391 nan 8.370 nan 0.000 0.518 85 E N 0.971 121.301 120.200 0.216 0.000 2.292 85 E HA 0.331 4.679 4.350 -0.004 0.000 0.265 85 E C -0.570 176.123 176.600 0.156 0.000 1.093 85 E CA -0.239 56.288 56.400 0.212 0.000 0.922 85 E CB 0.254 30.087 29.700 0.221 0.000 1.001 85 E HN 0.109 nan 8.360 nan 0.000 0.444 86 A N 4.405 127.301 122.820 0.127 0.000 2.456 86 A HA 0.399 4.717 4.320 -0.004 0.000 0.294 86 A C -1.412 176.079 177.584 -0.155 0.000 1.057 86 A CA -0.868 51.121 52.037 -0.080 0.000 0.623 86 A CB 0.698 19.516 19.000 -0.303 0.000 1.338 86 A HN 0.531 nan 8.150 nan 0.000 0.464 87 I N 0.485 120.896 120.570 -0.266 0.000 2.359 87 I HA 0.440 4.608 4.170 -0.004 0.000 0.294 87 I C -1.334 174.550 176.117 -0.389 0.000 0.987 87 I CA -0.328 60.828 61.300 -0.240 0.000 1.225 87 I CB 1.143 39.032 38.000 -0.186 0.000 1.366 87 I HN 0.583 nan 8.210 nan 0.000 0.466 88 Y N 5.352 125.590 120.300 -0.103 0.000 2.328 88 Y HA 0.466 5.014 4.550 -0.003 0.000 0.336 88 Y C -0.535 175.369 175.900 0.007 0.000 0.960 88 Y CA -0.478 57.680 58.100 0.097 0.000 1.134 88 Y CB 1.467 40.038 38.460 0.185 0.000 1.166 88 Y HN 0.317 nan 8.280 nan 0.000 0.464 89 F N 2.995 123.200 119.950 0.426 0.000 2.436 89 F HA 0.511 5.035 4.527 -0.004 0.000 0.340 89 F C 0.306 176.251 175.800 0.242 0.000 1.113 89 F CA -1.112 57.104 58.000 0.360 0.000 1.022 89 F CB 0.918 40.156 39.000 0.396 0.000 1.128 89 F HN 0.523 nan 8.300 nan 0.000 0.466 90 c N 1.628 120.273 118.600 0.076 0.000 2.351 90 c HA 0.992 5.560 4.570 -0.004 0.000 0.359 90 c C -0.088 173.894 174.090 -0.181 0.000 1.193 90 c CA -0.618 55.439 56.329 -0.453 0.000 2.270 90 c CB 0.472 42.245 42.510 -1.228 0.000 2.369 90 c HN 1.053 nan 8.230 nan 0.000 0.553 91 A N 1.975 124.617 122.820 -0.296 0.000 2.539 91 A HA 0.860 5.177 4.320 -0.004 0.000 0.296 91 A C -1.533 176.083 177.584 0.054 0.000 1.073 91 A CA -0.479 51.391 52.037 -0.277 0.000 0.700 91 A CB 1.065 19.624 19.000 -0.736 0.000 1.296 91 A HN 0.840 nan 8.150 nan 0.000 0.405 92 L N 1.018 122.344 121.223 0.171 0.000 2.381 92 L HA 0.471 4.809 4.340 -0.004 0.000 0.268 92 L C -0.594 176.304 176.870 0.045 0.000 0.997 92 L CA -0.463 54.472 54.840 0.157 0.000 0.818 92 L CB 1.767 43.840 42.059 0.023 0.000 1.310 92 L HN 0.833 nan 8.230 nan 0.000 0.416 93 W N 4.689 125.686 121.300 -0.503 0.000 2.342 93 W HA 0.466 5.123 4.660 -0.004 0.000 0.310 93 W C -1.283 175.007 176.519 -0.382 0.000 1.128 93 W CA -0.449 56.397 57.345 -0.832 0.000 1.322 93 W CB 1.424 30.254 29.460 -1.050 0.000 1.251 93 W HN 0.555 nan 8.180 nan 0.000 0.439 94 C N 8.064 127.015 119.300 -0.581 0.000 2.551 94 C HA 0.248 4.706 4.460 -0.004 0.000 0.332 94 C C 0.499 175.176 174.990 -0.523 0.000 1.139 94 C CA -0.548 58.199 59.018 -0.451 0.000 1.328 94 C CB 0.361 27.961 27.740 -0.234 0.000 1.903 94 C HN 0.851 nan 8.230 nan 0.000 0.459 95 N N 4.573 122.991 118.700 -0.470 0.000 2.714 95 N HA -0.214 4.524 4.740 -0.004 0.000 0.252 95 N C 0.319 175.612 175.510 -0.363 0.000 1.014 95 N CA 1.551 54.390 53.050 -0.351 0.000 0.735 95 N CB -1.537 36.801 38.487 -0.248 0.000 0.924 95 N HN 0.988 nan 8.380 nan 0.000 0.540 96 N N -1.731 116.458 118.700 -0.850 0.000 2.741 96 N HA -0.262 4.475 4.740 -0.004 0.000 0.251 96 N C -1.231 173.586 175.510 -1.155 0.000 1.112 96 N CA 1.160 53.497 53.050 -1.188 0.000 0.750 96 N CB -0.853 37.406 38.487 -0.380 0.000 1.119 96 N HN 0.618 nan 8.380 nan 0.000 0.561 97 H N -1.218 117.211 119.070 -1.070 0.000 2.600 97 H HA 0.353 4.907 4.556 -0.004 0.000 0.357 97 H C -0.723 174.434 175.328 -0.285 0.000 1.106 97 H CA -0.301 55.484 56.048 -0.438 0.000 1.193 97 H CB 0.471 30.108 29.762 -0.208 0.000 1.594 97 H HN 0.115 nan 8.280 nan 0.000 0.526 98 W N 3.538 124.980 121.300 0.237 0.000 2.345 98 W HA 0.421 5.080 4.660 -0.003 0.000 0.308 98 W C -0.251 176.281 176.519 0.021 0.000 1.273 98 W CA -0.217 57.209 57.345 0.134 0.000 1.243 98 W CB 0.498 29.992 29.460 0.057 0.000 1.260 98 W HN 0.345 nan 8.180 nan 0.000 0.509 99 I N 4.252 124.930 120.570 0.181 0.000 2.406 99 I HA 0.326 4.494 4.170 -0.004 0.000 0.290 99 I C -0.516 175.639 176.117 0.064 0.000 0.999 99 I CA -0.896 60.489 61.300 0.142 0.000 1.124 99 I CB 0.914 38.958 38.000 0.073 0.000 1.289 99 I HN 0.146 nan 8.210 nan 0.000 0.441 100 F N 3.215 123.249 119.950 0.140 0.000 2.399 100 F HA 0.557 5.082 4.527 -0.003 0.000 0.334 100 F C 1.177 177.060 175.800 0.138 0.000 1.097 100 F CA -0.219 57.862 58.000 0.135 0.000 1.076 100 F CB 1.412 40.479 39.000 0.112 0.000 1.162 100 F HN 0.428 nan 8.300 nan 0.000 0.495 101 G N 0.649 109.667 108.800 0.362 0.000 2.634 101 G HA2 0.348 4.306 3.960 -0.004 0.000 0.255 101 G HA3 0.348 4.306 3.960 -0.004 0.000 0.255 101 G C 0.998 176.114 174.900 0.360 0.000 1.205 101 G CA -0.288 44.971 45.100 0.265 0.000 0.884 101 G HN 0.937 nan 8.290 nan 0.000 0.549 102 G N -1.167 107.775 108.800 0.237 0.000 2.776 102 G HA2 0.457 4.415 3.960 -0.004 0.000 0.209 102 G HA3 0.457 4.415 3.960 -0.004 0.000 0.209 102 G C 1.002 175.992 174.900 0.149 0.000 1.145 102 G CA 0.933 46.169 45.100 0.227 0.000 0.791 102 G HN 1.973 nan 8.290 nan 0.000 0.530 103 G N -1.471 107.316 108.800 -0.022 0.000 2.879 103 G HA2 0.072 4.030 3.960 -0.004 0.000 0.686 103 G HA3 0.072 4.030 3.960 -0.004 0.000 0.686 103 G C -0.454 174.306 174.900 -0.234 0.000 1.115 103 G CA -0.365 44.366 45.100 -0.615 0.000 0.770 103 G HN 0.542 nan 8.290 nan 0.000 0.601 104 T N 2.828 117.305 114.554 -0.128 0.000 2.779 104 T HA 0.541 4.889 4.350 -0.004 0.000 0.280 104 T C 0.390 175.107 174.700 0.029 0.000 0.987 104 T CA -0.567 61.544 62.100 0.019 0.000 0.966 104 T CB 1.366 70.309 68.868 0.124 0.000 0.933 104 T HN 0.601 nan 8.240 nan 0.000 0.442 105 K N 2.558 122.966 120.400 0.014 0.000 2.310 105 K HA 0.397 4.715 4.320 -0.004 0.000 0.290 105 K C -0.578 176.066 176.600 0.073 0.000 1.077 105 K CA -0.490 55.813 56.287 0.028 0.000 0.922 105 K CB 0.379 32.872 32.500 -0.012 0.000 1.057 105 K HN 0.310 nan 8.250 nan 0.000 0.479 106 L N 2.974 124.294 121.223 0.162 0.000 2.272 106 L HA 0.322 4.660 4.340 -0.004 0.000 0.289 106 L C -0.663 176.278 176.870 0.119 0.000 1.032 106 L CA 0.206 55.134 54.840 0.148 0.000 0.810 106 L CB 1.546 43.746 42.059 0.235 0.000 1.205 106 L HN 0.491 nan 8.230 nan 0.000 0.422 107 T N 4.849 119.431 114.554 0.046 0.000 2.743 107 T HA 0.449 4.797 4.350 -0.004 0.000 0.293 107 T C -0.445 174.295 174.700 0.068 0.000 0.945 107 T CA -0.252 61.869 62.100 0.035 0.000 1.030 107 T CB 0.821 69.634 68.868 -0.093 0.000 0.912 107 T HN 0.355 nan 8.240 nan 0.000 0.483 108 V N 6.119 126.113 119.914 0.134 0.000 2.293 108 V HA 0.255 4.372 4.120 -0.004 0.000 0.275 108 V C 0.492 176.689 176.094 0.172 0.000 1.021 108 V CA -0.768 61.599 62.300 0.112 0.000 0.815 108 V CB 0.872 32.755 31.823 0.101 0.000 1.025 108 V HN 0.825 nan 8.190 nan 0.000 0.448 109 L N 4.800 126.113 121.223 0.148 0.000 2.843 109 L HA 0.006 4.343 4.340 -0.004 0.000 0.296 109 L C 1.786 178.784 176.870 0.213 0.000 1.228 109 L CA 0.471 55.455 54.840 0.240 0.000 1.188 109 L CB -0.295 41.848 42.059 0.140 0.000 1.475 109 L HN 0.816 nan 8.230 nan 0.000 0.433 110 G N 2.868 111.800 108.800 0.220 0.000 2.813 110 G HA2 0.013 3.971 3.960 -0.004 0.000 0.209 110 G HA3 0.013 3.971 3.960 -0.004 0.000 0.209 110 G C 0.477 175.381 174.900 0.007 0.000 1.150 110 G CA 0.140 45.283 45.100 0.071 0.000 0.785 110 G HN 0.673 nan 8.290 nan 0.000 0.535 111 Q N -1.135 118.684 119.800 0.032 0.000 2.630 111 Q HA 0.487 4.825 4.340 -0.004 0.000 0.295 111 Q C -3.279 172.793 176.000 0.121 0.000 0.944 111 Q CA -2.008 53.790 55.803 -0.008 0.000 0.766 111 Q CB 0.761 29.399 28.738 -0.167 0.000 1.471 111 Q HN -0.123 nan 8.270 nan 0.000 0.416 112 P HA 0.040 nan 4.420 nan 0.000 0.267 112 P C -0.973 176.478 177.300 0.252 0.000 1.200 112 P CA -0.095 63.089 63.100 0.141 0.000 0.772 112 P CB 0.451 32.200 31.700 0.083 0.000 0.855 113 K N 0.936 121.475 120.400 0.231 0.000 2.469 113 K HA 0.248 4.566 4.320 -0.004 0.000 0.274 113 K C 0.240 176.988 176.600 0.248 0.000 0.983 113 K CA 0.480 56.928 56.287 0.267 0.000 0.974 113 K CB 0.201 32.793 32.500 0.154 0.000 0.913 113 K HN 0.293 nan 8.250 nan 0.000 0.493 114 S N 1.281 117.166 115.700 0.308 0.000 2.647 114 S HA 0.216 4.683 4.470 -0.004 0.000 0.300 114 S C -0.793 173.914 174.600 0.178 0.000 1.129 114 S CA -0.668 57.660 58.200 0.214 0.000 1.029 114 S CB 1.163 64.478 63.200 0.191 0.000 1.007 114 S HN 0.518 nan 8.310 nan 0.000 0.484 115 S N 5.231 121.011 115.700 0.133 0.000 2.585 115 S HA 0.387 4.855 4.470 -0.004 0.000 0.273 115 S C -2.345 172.272 174.600 0.029 0.000 1.339 115 S CA -0.691 57.571 58.200 0.103 0.000 1.028 115 S CB 0.444 63.747 63.200 0.172 0.000 0.906 115 S HN 0.643 nan 8.310 nan 0.000 0.528 116 P HA 0.187 nan 4.420 nan 0.000 0.276 116 P C -1.058 176.256 177.300 0.023 0.000 1.230 116 P CA -0.408 62.702 63.100 0.017 0.000 0.776 116 P CB 0.551 32.167 31.700 -0.140 0.000 0.888 117 S N 1.755 117.484 115.700 0.048 0.000 2.430 117 S HA 0.222 4.690 4.470 -0.004 0.000 0.282 117 S C 0.305 174.891 174.600 -0.024 0.000 1.186 117 S CA -0.434 57.771 58.200 0.007 0.000 1.060 117 S CB -0.106 63.101 63.200 0.011 0.000 0.966 117 S HN 0.197 nan 8.310 nan 0.000 0.501 118 V N 4.613 124.485 119.914 -0.070 0.000 2.398 118 V HA 0.436 4.554 4.120 -0.004 0.000 0.286 118 V C 0.247 176.245 176.094 -0.160 0.000 1.026 118 V CA -0.488 61.740 62.300 -0.121 0.000 0.868 118 V CB 1.635 33.366 31.823 -0.153 0.000 0.982 118 V HN 0.801 nan 8.190 nan 0.000 0.443 119 T N 6.241 120.663 114.554 -0.219 0.000 2.824 119 T HA 0.598 4.946 4.350 -0.004 0.000 0.282 119 T C -0.827 173.619 174.700 -0.424 0.000 0.993 119 T CA -0.330 61.550 62.100 -0.367 0.000 0.967 119 T CB 1.516 70.050 68.868 -0.557 0.000 0.960 119 T HN 0.415 nan 8.240 nan 0.000 0.441 120 L N 4.138 125.141 121.223 -0.367 0.000 2.313 120 L HA 0.740 5.078 4.340 -0.004 0.000 0.283 120 L C -1.718 175.037 176.870 -0.191 0.000 1.013 120 L CA -0.565 54.145 54.840 -0.216 0.000 0.816 120 L CB 0.348 42.347 42.059 -0.100 0.000 1.236 120 L HN 0.498 nan 8.230 nan 0.000 0.419 121 F N 5.956 125.934 119.950 0.046 0.000 2.480 121 F HA 0.681 5.207 4.527 -0.003 0.000 0.329 121 F C -1.861 173.954 175.800 0.026 0.000 1.091 121 F CA -1.918 56.101 58.000 0.033 0.000 0.972 121 F CB 1.081 40.091 39.000 0.017 0.000 1.150 121 F HN 0.430 nan 8.300 nan 0.000 0.467 122 P HA 0.228 nan 4.420 nan 0.000 0.274 122 P C -2.700 174.543 177.300 -0.096 0.000 1.246 122 P CA -1.551 61.579 63.100 0.051 0.000 0.795 122 P CB -0.015 31.753 31.700 0.113 0.000 1.006 123 P HA 0.027 nan 4.420 nan 0.000 0.266 123 P C 0.197 177.355 177.300 -0.237 0.000 1.195 123 P CA 0.170 63.044 63.100 -0.375 0.000 0.768 123 P CB 0.050 31.340 31.700 -0.684 0.000 0.838 124 S N 0.771 116.373 115.700 -0.164 0.000 2.592 124 S HA 0.107 4.575 4.470 -0.004 0.000 0.271 124 S C 1.395 175.935 174.600 -0.100 0.000 1.326 124 S CA 0.118 58.254 58.200 -0.106 0.000 1.024 124 S CB 0.417 63.562 63.200 -0.092 0.000 0.921 124 S HN 0.469 nan 8.310 nan 0.000 0.527 125 S N 1.815 117.483 115.700 -0.054 0.000 2.400 125 S HA -0.193 4.274 4.470 -0.004 0.000 0.232 125 S C 1.332 175.908 174.600 -0.039 0.000 1.025 125 S CA 1.268 59.448 58.200 -0.034 0.000 0.993 125 S CB -0.842 62.357 63.200 -0.003 0.000 0.808 125 S HN 0.848 nan 8.310 nan 0.000 0.478 126 E N 1.461 121.635 120.200 -0.043 0.000 2.160 126 E HA -0.133 4.214 4.350 -0.004 0.000 0.195 126 E C 2.090 178.657 176.600 -0.054 0.000 0.991 126 E CA 1.336 57.711 56.400 -0.042 0.000 0.810 126 E CB -0.183 29.491 29.700 -0.042 0.000 0.742 126 E HN 0.776 nan 8.360 nan 0.000 0.466 127 E N 0.368 120.521 120.200 -0.078 0.000 2.076 127 E HA -0.101 4.247 4.350 -0.004 0.000 0.190 127 E C 1.960 178.505 176.600 -0.092 0.000 0.979 127 E CA 0.341 56.687 56.400 -0.091 0.000 0.807 127 E CB 0.051 29.678 29.700 -0.122 0.000 0.761 127 E HN 0.225 nan 8.360 nan 0.000 0.454 128 L N 1.023 122.183 121.223 -0.106 0.000 2.079 128 L HA -0.205 4.133 4.340 -0.004 0.000 0.210 128 L C 2.589 179.442 176.870 -0.029 0.000 1.081 128 L CA 1.450 56.241 54.840 -0.083 0.000 0.752 128 L CB -0.380 41.636 42.059 -0.073 0.000 0.896 128 L HN 0.247 nan 8.230 nan 0.000 0.433 129 E N -0.171 120.015 120.200 -0.025 0.000 2.171 129 E HA -0.255 4.093 4.350 -0.004 0.000 0.197 129 E C 1.778 178.369 176.600 -0.015 0.000 0.997 129 E CA 1.669 58.062 56.400 -0.012 0.000 0.810 129 E CB 0.079 29.770 29.700 -0.015 0.000 0.738 129 E HN 0.527 nan 8.360 nan 0.000 0.467 130 T N -3.026 111.512 114.554 -0.026 0.000 3.169 130 T HA 0.100 4.448 4.350 -0.004 0.000 0.250 130 T C 0.815 175.503 174.700 -0.019 0.000 1.111 130 T CA 1.005 63.091 62.100 -0.024 0.000 1.010 130 T CB -0.711 68.137 68.868 -0.034 0.000 0.984 130 T HN 0.433 nan 8.240 nan 0.000 0.537 131 N N -0.402 118.290 118.700 -0.013 0.000 2.901 131 N HA -0.140 4.598 4.740 -0.004 0.000 0.248 131 N C -0.065 175.440 175.510 -0.009 0.000 1.044 131 N CA 1.309 54.359 53.050 0.000 0.000 0.847 131 N CB -2.022 nan 38.487 nan 0.000 1.127 131 N HN 0.539 nan 8.380 nan 0.000 0.562 132 K N -0.915 119.462 120.400 -0.039 0.000 2.395 132 K HA 0.963 5.280 4.320 -0.004 0.000 0.247 132 K C -0.670 175.854 176.600 -0.127 0.000 0.973 132 K CA 0.046 56.296 56.287 -0.061 0.000 0.828 132 K CB 2.115 34.577 32.500 -0.065 0.000 1.272 132 K HN 1.160 nan 8.250 nan 0.000 0.439 133 A N 1.215 123.944 122.820 -0.151 0.000 2.446 133 A HA 0.522 4.839 4.320 -0.004 0.000 0.282 133 A C -0.996 176.439 177.584 -0.248 0.000 1.102 133 A CA -0.548 51.311 52.037 -0.297 0.000 0.737 133 A CB 0.794 19.548 19.000 -0.409 0.000 1.212 133 A HN 0.459 nan 8.150 nan 0.000 0.434 134 T N 3.176 117.589 114.554 -0.235 0.000 2.786 134 T HA 0.554 4.902 4.350 -0.004 0.000 0.283 134 T C -0.477 174.147 174.700 -0.127 0.000 0.992 134 T CA -0.216 61.800 62.100 -0.139 0.000 0.954 134 T CB 0.715 69.552 68.868 -0.051 0.000 0.934 134 T HN 0.387 nan 8.240 nan 0.000 0.440 135 L N 3.499 124.661 121.223 -0.102 0.000 2.307 135 L HA 0.585 4.923 4.340 -0.004 0.000 0.282 135 L C -0.271 176.733 176.870 0.222 0.000 1.051 135 L CA -0.492 54.369 54.840 0.035 0.000 0.804 135 L CB 1.513 43.603 42.059 0.052 0.000 1.197 135 L HN 0.388 nan 8.230 nan 0.000 0.431 136 V N 1.942 122.032 119.914 0.293 0.000 2.409 136 V HA 0.310 4.428 4.120 -0.004 0.000 0.291 136 V C -0.583 175.668 176.094 0.261 0.000 1.020 136 V CA -0.610 61.849 62.300 0.266 0.000 0.848 136 V CB 1.647 33.632 31.823 0.269 0.000 0.990 136 V HN 0.860 nan 8.190 nan 0.000 0.430 137 c N 5.886 124.571 118.600 0.141 0.000 2.264 137 c HA 0.688 5.256 4.570 -0.004 0.000 0.322 137 c C 0.822 174.864 174.090 -0.079 0.000 1.210 137 c CA -0.325 55.973 56.329 -0.051 0.000 1.539 137 c CB -0.149 42.202 42.510 -0.265 0.000 2.167 137 c HN 1.010 nan 8.230 nan 0.000 0.463 138 T N 4.055 118.577 114.554 -0.053 0.000 2.837 138 T HA 0.725 5.073 4.350 -0.004 0.000 0.285 138 T C -0.631 174.052 174.700 -0.028 0.000 0.984 138 T CA -0.442 61.655 62.100 -0.005 0.000 1.049 138 T CB 0.758 69.678 68.868 0.087 0.000 0.947 138 T HN 0.554 nan 8.240 nan 0.000 0.472 139 I N 3.401 123.992 120.570 0.034 0.000 2.468 139 I HA 0.447 4.615 4.170 -0.004 0.000 0.284 139 I C 0.274 176.540 176.117 0.249 0.000 1.038 139 I CA -0.702 60.643 61.300 0.075 0.000 1.083 139 I CB 2.102 40.099 38.000 -0.006 0.000 1.223 139 I HN 0.959 nan 8.210 nan 0.000 0.443 140 T N -0.286 114.391 114.554 0.206 0.000 2.901 140 T HA 0.435 4.783 4.350 -0.004 0.000 0.293 140 T C -0.088 174.700 174.700 0.147 0.000 1.084 140 T CA -0.605 61.589 62.100 0.156 0.000 1.008 140 T CB 2.027 70.933 68.868 0.063 0.000 1.170 140 T HN 0.635 nan 8.240 nan 0.000 0.509 141 D N 0.055 120.459 120.400 0.008 0.000 2.945 141 D HA -0.134 4.503 4.640 -0.004 0.000 0.225 141 D C -0.311 176.023 176.300 0.057 0.000 1.158 141 D CA 0.984 54.981 54.000 -0.005 0.000 0.805 141 D CB -1.590 39.222 40.800 0.021 0.000 1.098 141 D HN 0.636 nan 8.370 nan 0.000 0.426 142 F N -0.517 119.447 119.950 0.022 0.000 2.425 142 F HA 0.696 5.221 4.527 -0.003 0.000 0.331 142 F C -0.427 175.506 175.800 0.221 0.000 1.085 142 F CA -1.300 56.662 58.000 -0.064 0.000 1.028 142 F CB 1.039 39.803 39.000 -0.393 0.000 1.177 142 F HN -0.100 nan 8.300 nan 0.000 0.487 143 Y N 2.572 123.020 120.300 0.248 0.000 2.390 143 Y HA 0.478 5.026 4.550 -0.003 0.000 0.324 143 Y C -3.080 173.059 175.900 0.398 0.000 1.151 143 Y CA -2.892 55.391 58.100 0.305 0.000 1.053 143 Y CB 2.162 40.738 38.460 0.192 0.000 1.277 143 Y HN 0.443 nan 8.280 nan 0.000 0.432 144 P HA 0.191 nan 4.420 nan 0.000 0.270 144 P C 0.204 177.495 177.300 -0.014 0.000 1.223 144 P CA 0.114 62.937 63.100 -0.462 0.000 0.785 144 P CB 0.801 32.267 31.700 -0.391 0.000 0.923 145 G N 0.813 109.366 108.800 -0.411 0.000 3.353 145 G HA2 0.281 4.238 3.960 -0.004 0.000 0.247 145 G HA3 0.281 4.238 3.960 -0.004 0.000 0.247 145 G C -0.520 174.328 174.900 -0.086 0.000 1.025 145 G CA 0.076 44.807 45.100 -0.615 0.000 1.863 145 G HN 0.341 nan 8.290 nan 0.000 0.635 146 V N 0.391 120.399 119.914 0.156 0.000 2.482 146 V HA 0.490 4.608 4.120 -0.004 0.000 0.295 146 V C -0.674 175.456 176.094 0.059 0.000 1.026 146 V CA -0.736 61.601 62.300 0.062 0.000 0.856 146 V CB 1.955 33.751 31.823 -0.045 0.000 1.001 146 V HN 0.068 nan 8.190 nan 0.000 0.424 147 V N 4.563 124.455 119.914 -0.036 0.000 2.841 147 V HA 0.763 4.881 4.120 -0.004 0.000 0.310 147 V C -0.146 175.875 176.094 -0.122 0.000 1.090 147 V CA -0.230 61.964 62.300 -0.177 0.000 0.930 147 V CB 3.037 34.512 31.823 -0.580 0.000 1.014 147 V HN 0.995 nan 8.190 nan 0.000 0.425 148 T N 2.681 117.163 114.554 -0.120 0.000 2.797 148 T HA 0.790 5.138 4.350 -0.004 0.000 0.279 148 T C -0.873 173.759 174.700 -0.113 0.000 0.991 148 T CA -0.644 61.405 62.100 -0.085 0.000 0.979 148 T CB 1.443 70.275 68.868 -0.060 0.000 0.943 148 T HN 0.442 nan 8.240 nan 0.000 0.444 149 V N 3.321 123.185 119.914 -0.084 0.000 2.417 149 V HA 0.504 4.621 4.120 -0.004 0.000 0.291 149 V C -0.587 175.473 176.094 -0.057 0.000 1.024 149 V CA -0.781 61.447 62.300 -0.120 0.000 0.861 149 V CB 1.620 33.378 31.823 -0.109 0.000 0.985 149 V HN 0.948 nan 8.190 nan 0.000 0.436 150 D N 2.796 123.130 120.400 -0.110 0.000 2.498 150 D HA 0.415 5.053 4.640 -0.004 0.000 0.247 150 D C -1.226 175.049 176.300 -0.042 0.000 1.070 150 D CA -0.182 53.807 54.000 -0.018 0.000 0.842 150 D CB 2.457 43.243 40.800 -0.022 0.000 1.361 150 D HN 0.466 nan 8.370 nan 0.000 0.484 151 W N 1.412 122.716 121.300 0.007 0.000 2.573 151 W HA 0.355 5.012 4.660 -0.005 0.000 0.326 151 W C 0.144 176.671 176.519 0.012 0.000 1.049 151 W CA -0.683 56.676 57.345 0.023 0.000 1.220 151 W CB 1.467 30.956 29.460 0.048 0.000 1.373 151 W HN -0.102 nan 8.180 nan 0.000 0.507 152 K N 1.968 122.531 120.400 0.271 0.000 2.323 152 K HA 0.628 4.945 4.320 -0.004 0.000 0.259 152 K C -1.291 175.363 176.600 0.090 0.000 0.947 152 K CA -0.728 55.636 56.287 0.127 0.000 0.819 152 K CB 1.788 34.319 32.500 0.050 0.000 1.109 152 K HN 0.222 nan 8.250 nan 0.000 0.429 153 V N 3.834 123.719 119.914 -0.048 0.000 2.378 153 V HA 0.188 4.305 4.120 -0.004 0.000 0.288 153 V C -0.443 175.484 176.094 -0.279 0.000 1.016 153 V CA -0.720 61.407 62.300 -0.290 0.000 0.840 153 V CB 1.440 33.019 31.823 -0.407 0.000 0.994 153 V HN 0.856 nan 8.190 nan 0.000 0.431 154 D N 4.543 124.777 120.400 -0.277 0.000 2.737 154 D HA -0.215 4.422 4.640 -0.004 0.000 0.233 154 D C 1.414 177.669 176.300 -0.076 0.000 1.155 154 D CA 1.924 55.838 54.000 -0.142 0.000 0.667 154 D CB -0.957 39.787 40.800 -0.092 0.000 1.060 154 D HN 1.340 nan 8.370 nan 0.000 0.427 155 G N -1.492 107.271 108.800 -0.063 0.000 2.267 155 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.257 155 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.257 155 G C 0.493 175.378 174.900 -0.025 0.000 0.998 155 G CA 0.973 46.053 45.100 -0.033 0.000 0.620 155 G HN 1.019 nan 8.290 nan 0.000 0.529 156 T N 1.393 115.925 114.554 -0.036 0.000 2.851 156 T HA 0.569 4.916 4.350 -0.004 0.000 0.298 156 T C -1.927 172.770 174.700 -0.005 0.000 0.977 156 T CA -1.082 61.006 62.100 -0.021 0.000 1.126 156 T CB 2.112 70.964 68.868 -0.027 0.000 0.916 156 T HN 0.301 nan 8.240 nan 0.000 0.529 157 P HA 0.142 nan 4.420 nan 0.000 0.268 157 P C -0.485 176.839 177.300 0.040 0.000 1.204 157 P CA -0.355 62.766 63.100 0.035 0.000 0.768 157 P CB 0.554 32.272 31.700 0.030 0.000 0.842 158 V N 4.020 123.979 119.914 0.075 0.000 2.432 158 V HA 0.177 4.294 4.120 -0.004 0.000 0.275 158 V C 1.639 177.771 176.094 0.062 0.000 1.043 158 V CA 0.366 62.702 62.300 0.060 0.000 0.925 158 V CB 0.765 32.637 31.823 0.081 0.000 0.985 158 V HN 0.751 nan 8.190 nan 0.000 0.466 159 T N 0.861 115.436 114.554 0.035 0.000 3.040 159 T HA 0.343 4.691 4.350 -0.004 0.000 0.266 159 T C 0.218 174.933 174.700 0.024 0.000 1.005 159 T CA -0.130 61.990 62.100 0.034 0.000 0.906 159 T CB 0.393 69.278 68.868 0.028 0.000 1.082 159 T HN 0.490 nan 8.240 nan 0.000 0.531 160 Q N -0.739 119.067 119.800 0.009 0.000 2.391 160 Q HA 0.560 4.898 4.340 -0.004 0.000 0.279 160 Q C 0.434 176.419 176.000 -0.024 0.000 1.028 160 Q CA 0.482 56.286 55.803 0.001 0.000 0.836 160 Q CB 1.672 30.413 28.738 0.004 0.000 1.414 160 Q HN 0.424 nan 8.270 nan 0.000 0.397 161 G N 1.267 110.049 108.800 -0.030 0.000 2.176 161 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.232 161 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.232 161 G C -0.140 174.697 174.900 -0.105 0.000 0.986 161 G CA 0.350 45.413 45.100 -0.060 0.000 0.643 161 G HN 0.609 nan 8.290 nan 0.000 0.522 162 M N -0.021 119.524 119.600 -0.090 0.000 2.578 162 M HA 0.882 5.360 4.480 -0.004 0.000 0.321 162 M C -1.228 175.099 176.300 0.045 0.000 1.182 162 M CA -0.562 54.684 55.300 -0.090 0.000 0.965 162 M CB 1.749 34.236 32.600 -0.188 0.000 1.694 162 M HN -0.083 nan 8.290 nan 0.000 0.461 163 E N 2.495 122.775 120.200 0.134 0.000 2.199 163 E HA 0.533 4.881 4.350 -0.004 0.000 0.265 163 E C -1.142 175.642 176.600 0.307 0.000 0.882 163 E CA -0.295 56.226 56.400 0.203 0.000 0.759 163 E CB 2.139 31.944 29.700 0.175 0.000 1.148 163 E HN 0.748 nan 8.360 nan 0.000 0.412 164 T N 1.650 116.344 114.554 0.234 0.000 2.812 164 T HA 0.304 4.652 4.350 -0.004 0.000 0.282 164 T C 0.207 175.017 174.700 0.184 0.000 0.990 164 T CA -0.767 61.459 62.100 0.211 0.000 0.960 164 T CB 1.169 70.135 68.868 0.164 0.000 0.948 164 T HN 0.471 nan 8.240 nan 0.000 0.438 165 T N 1.714 116.382 114.554 0.191 0.000 2.898 165 T HA 0.295 4.642 4.350 -0.004 0.000 0.301 165 T C 0.328 175.119 174.700 0.151 0.000 1.049 165 T CA -0.729 61.474 62.100 0.172 0.000 1.095 165 T CB 0.558 69.534 68.868 0.179 0.000 0.976 165 T HN 0.382 nan 8.240 nan 0.000 0.539 166 Q N 2.285 122.170 119.800 0.141 0.000 2.361 166 Q HA 0.284 4.622 4.340 -0.004 0.000 0.276 166 Q C -2.309 173.793 176.000 0.170 0.000 1.022 166 Q CA -1.237 54.650 55.803 0.140 0.000 0.898 166 Q CB -0.007 28.808 28.738 0.128 0.000 1.246 166 Q HN 0.515 nan 8.270 nan 0.000 0.410 167 P HA -0.053 nan 4.420 nan 0.000 0.261 167 P C -1.256 176.201 177.300 0.260 0.000 1.173 167 P CA 0.396 63.667 63.100 0.285 0.000 0.760 167 P CB 0.718 32.603 31.700 0.307 0.000 0.783 168 S N 2.290 118.131 115.700 0.235 0.000 2.532 168 S HA 0.479 4.947 4.470 -0.004 0.000 0.301 168 S C -0.578 174.042 174.600 0.035 0.000 1.083 168 S CA -0.847 57.437 58.200 0.139 0.000 1.025 168 S CB 0.621 63.863 63.200 0.070 0.000 1.056 168 S HN 0.209 nan 8.310 nan 0.000 0.494 169 K N 2.985 123.312 120.400 -0.121 0.000 2.297 169 K HA 0.288 4.606 4.320 -0.004 0.000 0.286 169 K C 0.004 176.408 176.600 -0.326 0.000 1.053 169 K CA 0.017 56.019 56.287 -0.474 0.000 0.940 169 K CB 0.461 32.711 32.500 -0.415 0.000 1.019 169 K HN 0.617 nan 8.250 nan 0.000 0.475 170 Q N 1.472 121.049 119.800 -0.372 0.000 2.318 170 Q HA 0.100 4.438 4.340 -0.004 0.000 0.222 170 Q C 0.921 176.795 176.000 -0.210 0.000 1.003 170 Q CA 0.015 55.679 55.803 -0.232 0.000 0.936 170 Q CB 1.033 29.646 28.738 -0.207 0.000 1.204 170 Q HN 0.892 nan 8.270 nan 0.000 0.524 171 S N 0.308 115.921 115.700 -0.145 0.000 2.447 171 S HA -0.137 4.331 4.470 -0.004 0.000 0.233 171 S C 1.021 175.542 174.600 -0.132 0.000 1.006 171 S CA 1.158 59.284 58.200 -0.124 0.000 0.957 171 S CB -0.265 62.883 63.200 -0.087 0.000 0.773 171 S HN 0.743 nan 8.310 nan 0.000 0.507 172 N N 1.490 120.102 118.700 -0.146 0.000 2.313 172 N HA 0.057 4.794 4.740 -0.004 0.000 0.207 172 N C -0.234 175.150 175.510 -0.209 0.000 1.141 172 N CA 0.387 53.348 53.050 -0.148 0.000 0.830 172 N CB -1.263 37.149 38.487 -0.124 0.000 1.008 172 N HN 0.566 nan 8.380 nan 0.000 0.481 173 N N -1.350 117.194 118.700 -0.259 0.000 2.778 173 N HA -0.217 4.521 4.740 -0.004 0.000 0.249 173 N C -0.641 174.598 175.510 -0.452 0.000 1.069 173 N CA 1.039 53.876 53.050 -0.355 0.000 0.831 173 N CB -0.822 37.491 38.487 -0.290 0.000 1.142 173 N HN 0.460 nan 8.380 nan 0.000 0.573 174 K N -0.401 119.784 120.400 -0.359 0.000 2.179 174 K HA 0.447 4.765 4.320 -0.004 0.000 0.238 174 K C -0.448 175.902 176.600 -0.418 0.000 1.033 174 K CA -0.132 56.012 56.287 -0.238 0.000 0.926 174 K CB 0.416 32.828 32.500 -0.147 0.000 1.151 174 K HN -0.003 nan 8.250 nan 0.000 0.492 175 Y N 0.176 120.191 120.300 -0.475 0.000 2.598 175 Y HA 0.444 4.992 4.550 -0.003 0.000 0.340 175 Y C 0.106 175.495 175.900 -0.851 0.000 1.038 175 Y CA -1.007 56.699 58.100 -0.656 0.000 1.100 175 Y CB 1.736 39.739 38.460 -0.761 0.000 1.281 175 Y HN 0.430 nan 8.280 nan 0.000 0.488 176 M N 1.292 120.748 119.600 -0.240 0.000 2.593 176 M HA 1.017 5.495 4.480 -0.004 0.000 0.290 176 M C -1.852 174.600 176.300 0.253 0.000 1.244 176 M CA -0.867 54.453 55.300 0.034 0.000 0.857 176 M CB 2.887 35.498 32.600 0.020 0.000 1.738 176 M HN 0.675 nan 8.290 nan 0.000 0.461 177 A N 1.139 124.158 122.820 0.332 0.000 2.604 177 A HA 0.840 5.158 4.320 -0.004 0.000 0.295 177 A C -1.138 176.522 177.584 0.127 0.000 1.067 177 A CA -0.429 51.749 52.037 0.235 0.000 0.683 177 A CB 1.723 20.883 19.000 0.267 0.000 1.281 177 A HN 1.091 nan 8.150 nan 0.000 0.407 178 S N 0.036 115.780 115.700 0.073 0.000 2.600 178 S HA 0.909 5.377 4.470 -0.004 0.000 0.300 178 S C -0.333 174.202 174.600 -0.108 0.000 1.087 178 S CA -0.607 57.558 58.200 -0.059 0.000 0.965 178 S CB 1.830 64.937 63.200 -0.155 0.000 1.089 178 S HN 1.457 nan 8.310 nan 0.000 0.496 179 S N 0.158 115.735 115.700 -0.204 0.000 2.549 179 S HA 0.738 5.206 4.470 -0.004 0.000 0.280 179 S C -2.093 172.495 174.600 -0.019 0.000 1.109 179 S CA -0.597 57.626 58.200 0.037 0.000 0.905 179 S CB 0.709 64.081 63.200 0.286 0.000 1.081 179 S HN 0.629 nan 8.310 nan 0.000 0.477 180 Y N 2.086 122.575 120.300 0.316 0.000 2.425 180 Y HA 0.663 5.210 4.550 -0.005 0.000 0.344 180 Y C -0.556 175.174 175.900 -0.284 0.000 0.969 180 Y CA -0.918 57.244 58.100 0.103 0.000 1.052 180 Y CB 1.653 40.130 38.460 0.028 0.000 1.215 180 Y HN 0.488 nan 8.280 nan 0.000 0.451 181 L N 3.301 124.243 121.223 -0.470 0.000 2.318 181 L HA 0.588 4.926 4.340 -0.004 0.000 0.277 181 L C -0.669 176.019 176.870 -0.304 0.000 1.008 181 L CA -0.159 54.253 54.840 -0.713 0.000 0.846 181 L CB 1.075 42.376 42.059 -1.264 0.000 1.220 181 L HN 0.631 nan 8.230 nan 0.000 0.423 182 T N 6.167 120.612 114.554 -0.182 0.000 2.744 182 T HA 0.695 5.043 4.350 -0.004 0.000 0.291 182 T C -0.323 174.331 174.700 -0.077 0.000 0.957 182 T CA -0.199 61.833 62.100 -0.114 0.000 1.002 182 T CB 0.735 69.551 68.868 -0.087 0.000 0.919 182 T HN 0.337 nan 8.240 nan 0.000 0.468 183 L N 2.244 123.440 121.223 -0.045 0.000 2.309 183 L HA 0.633 4.971 4.340 -0.004 0.000 0.261 183 L C 0.841 177.732 176.870 0.034 0.000 1.021 183 L CA -1.089 53.770 54.840 0.032 0.000 0.823 183 L CB 1.556 43.699 42.059 0.140 0.000 1.366 183 L HN 0.649 nan 8.230 nan 0.000 0.423 184 T N -1.911 112.685 114.554 0.070 0.000 2.913 184 T HA 0.421 4.769 4.350 -0.004 0.000 0.297 184 T C 1.194 175.965 174.700 0.118 0.000 1.029 184 T CA -0.132 62.006 62.100 0.064 0.000 1.104 184 T CB 1.346 70.251 68.868 0.061 0.000 0.964 184 T HN 0.704 nan 8.240 nan 0.000 0.532 185 A N 2.457 125.338 122.820 0.101 0.000 2.084 185 A HA -0.168 4.150 4.320 -0.004 0.000 0.221 185 A C 2.388 180.122 177.584 0.249 0.000 1.161 185 A CA 1.899 54.054 52.037 0.196 0.000 0.653 185 A CB -0.806 18.274 19.000 0.134 0.000 0.802 185 A HN 1.031 nan 8.150 nan 0.000 0.457 186 R N -0.321 120.272 120.500 0.155 0.000 2.073 186 R HA 0.206 4.544 4.340 -0.004 0.000 0.229 186 R C 2.059 178.438 176.300 0.132 0.000 1.120 186 R CA 1.671 57.841 56.100 0.116 0.000 0.967 186 R CB -0.864 29.479 30.300 0.072 0.000 0.862 186 R HN 0.215 nan 8.270 nan 0.000 0.436 187 A N 1.174 124.101 122.820 0.178 0.000 1.930 187 A HA -0.123 4.195 4.320 -0.004 0.000 0.217 187 A C 2.083 179.895 177.584 0.380 0.000 1.175 187 A CA 1.076 53.259 52.037 0.243 0.000 0.627 187 A CB -1.341 17.811 19.000 0.253 0.000 0.815 187 A HN 0.697 nan 8.150 nan 0.000 0.443 188 W N 1.123 122.539 121.300 0.193 0.000 2.318 188 W HA -0.202 4.457 4.660 -0.002 0.000 0.313 188 W C 1.354 178.017 176.519 0.240 0.000 1.221 188 W CA 1.963 59.441 57.345 0.222 0.000 1.266 188 W CB -0.178 29.317 29.460 0.059 0.000 1.150 188 W HN 0.505 nan 8.180 nan 0.000 0.496 189 E N -0.132 120.054 120.200 -0.023 0.000 2.427 189 E HA -0.100 4.248 4.350 -0.004 0.000 0.196 189 E C 1.962 178.466 176.600 -0.159 0.000 1.028 189 E CA 0.296 56.595 56.400 -0.168 0.000 0.864 189 E CB -0.074 29.614 29.700 -0.020 0.000 0.813 189 E HN 0.234 nan 8.360 nan 0.000 0.514 190 R N 0.392 120.789 120.500 -0.171 0.000 2.310 190 R HA 0.079 4.417 4.340 -0.004 0.000 0.202 190 R C -0.192 175.734 176.300 -0.622 0.000 0.933 190 R CA 0.446 56.312 56.100 -0.390 0.000 1.054 190 R CB 0.147 30.144 30.300 -0.506 0.000 0.985 190 R HN 0.254 nan 8.270 nan 0.000 0.489 191 H N -2.223 116.779 119.070 -0.112 0.000 2.894 191 H HA 0.121 4.675 4.556 -0.004 0.000 0.367 191 H C 0.455 175.648 175.328 -0.224 0.000 1.144 191 H CA -0.441 55.495 56.048 -0.188 0.000 1.180 191 H CB 2.062 31.647 29.762 -0.295 0.000 1.758 191 H HN -0.223 nan 8.280 nan 0.000 0.541 192 S N 1.634 117.278 115.700 -0.094 0.000 2.404 192 S HA 0.037 4.505 4.470 -0.004 0.000 0.223 192 S C 0.787 175.353 174.600 -0.056 0.000 1.040 192 S CA 0.709 58.859 58.200 -0.082 0.000 0.957 192 S CB 0.170 63.334 63.200 -0.060 0.000 0.826 192 S HN 0.458 nan 8.310 nan 0.000 0.491 193 S N 0.196 115.807 115.700 -0.147 0.000 2.449 193 S HA 0.677 5.144 4.470 -0.004 0.000 0.310 193 S C -1.853 172.618 174.600 -0.216 0.000 1.096 193 S CA -0.634 57.522 58.200 -0.074 0.000 1.095 193 S CB 0.503 63.674 63.200 -0.049 0.000 1.007 193 S HN 0.393 nan 8.310 nan 0.000 0.474 194 Y N 1.861 122.221 120.300 0.101 0.000 2.409 194 Y HA 0.573 5.121 4.550 -0.003 0.000 0.343 194 Y C 0.265 176.258 175.900 0.155 0.000 0.973 194 Y CA -0.774 57.427 58.100 0.169 0.000 1.064 194 Y CB 2.281 40.913 38.460 0.287 0.000 1.207 194 Y HN 0.570 nan 8.280 nan 0.000 0.452 195 S N 1.242 117.108 115.700 0.277 0.000 2.521 195 S HA 0.470 4.938 4.470 -0.004 0.000 0.295 195 S C -1.347 173.232 174.600 -0.035 0.000 1.098 195 S CA -0.753 57.507 58.200 0.101 0.000 0.999 195 S CB 1.706 64.920 63.200 0.022 0.000 1.034 195 S HN 0.774 nan 8.310 nan 0.000 0.483 196 c N 3.567 121.985 118.600 -0.304 0.000 2.271 196 c HA 0.520 5.088 4.570 -0.004 0.000 0.323 196 c C -0.529 173.308 174.090 -0.421 0.000 1.245 196 c CA -0.261 55.643 56.329 -0.708 0.000 1.548 196 c CB -0.669 41.323 42.510 -0.863 0.000 2.214 196 c HN 0.896 nan 8.230 nan 0.000 0.477 197 Q N 4.482 124.058 119.800 -0.374 0.000 2.348 197 Q HA 0.541 4.879 4.340 -0.004 0.000 0.265 197 Q C -0.987 174.860 176.000 -0.255 0.000 0.998 197 Q CA -0.417 55.235 55.803 -0.251 0.000 0.831 197 Q CB 2.141 30.781 28.738 -0.163 0.000 1.251 197 Q HN 0.640 nan 8.270 nan 0.000 0.456 198 V N 2.645 122.407 119.914 -0.253 0.000 2.357 198 V HA 0.342 4.460 4.120 -0.004 0.000 0.284 198 V C -0.068 175.885 176.094 -0.236 0.000 1.018 198 V CA -0.537 61.611 62.300 -0.253 0.000 0.841 198 V CB 1.646 33.300 31.823 -0.282 0.000 0.991 198 V HN 0.714 nan 8.190 nan 0.000 0.437 199 T N 4.856 119.296 114.554 -0.189 0.000 2.749 199 T HA 0.398 4.746 4.350 -0.004 0.000 0.287 199 T C -0.560 174.082 174.700 -0.097 0.000 0.970 199 T CA -0.177 61.829 62.100 -0.156 0.000 0.980 199 T CB 0.195 68.995 68.868 -0.113 0.000 0.924 199 T HN 0.735 nan 8.240 nan 0.000 0.456 200 H N 3.279 122.242 119.070 -0.178 0.000 2.744 200 H HA 0.153 4.707 4.556 -0.003 0.000 0.339 200 H C -0.505 174.831 175.328 0.012 0.000 1.004 200 H CA -0.431 55.556 56.048 -0.101 0.000 1.257 200 H CB 0.809 30.515 29.762 -0.094 0.000 1.552 200 H HN 0.632 nan 8.280 nan 0.000 0.522 201 E N 3.747 123.736 120.200 -0.352 0.000 2.230 201 E HA -0.214 4.133 4.350 -0.004 0.000 0.206 201 E C 1.085 177.646 176.600 -0.065 0.000 1.309 201 E CA 1.112 57.367 56.400 -0.242 0.000 0.697 201 E CB -1.712 27.809 29.700 -0.298 0.000 1.146 201 E HN 1.159 nan 8.360 nan 0.000 0.363 202 G N 0.560 109.329 108.800 -0.051 0.000 2.412 202 G HA2 -0.415 3.542 3.960 -0.004 0.000 0.252 202 G HA3 -0.415 3.542 3.960 -0.004 0.000 0.252 202 G C 0.216 175.144 174.900 0.046 0.000 1.038 202 G CA 1.048 46.142 45.100 -0.008 0.000 0.628 202 G HN 0.822 nan 8.290 nan 0.000 0.531 203 H N 1.487 120.537 119.070 -0.033 0.000 2.527 203 H HA 0.612 5.166 4.556 -0.004 0.000 0.321 203 H C -0.672 174.646 175.328 -0.017 0.000 1.087 203 H CA 0.595 56.634 56.048 -0.016 0.000 1.337 203 H CB 0.920 30.683 29.762 0.002 0.000 1.440 203 H HN 0.058 nan 8.280 nan 0.000 0.490 204 T N 5.506 119.890 114.554 -0.284 0.000 2.806 204 T HA 0.237 4.585 4.350 -0.004 0.000 0.290 204 T C 0.049 174.481 174.700 -0.447 0.000 0.966 204 T CA -0.638 61.249 62.100 -0.354 0.000 1.060 204 T CB 1.028 69.793 68.868 -0.171 0.000 0.927 204 T HN 0.409 nan 8.240 nan 0.000 0.485 205 V N 3.868 123.523 119.914 -0.432 0.000 2.407 205 V HA 0.399 4.517 4.120 -0.004 0.000 0.278 205 V C 0.282 176.260 176.094 -0.193 0.000 1.037 205 V CA -0.647 61.496 62.300 -0.262 0.000 0.900 205 V CB 1.209 32.901 31.823 -0.219 0.000 0.983 205 V HN 0.867 nan 8.190 nan 0.000 0.459 206 E N 3.906 124.024 120.200 -0.137 0.000 2.187 206 E HA 0.580 4.928 4.350 -0.004 0.000 0.268 206 E C -1.054 175.480 176.600 -0.110 0.000 0.896 206 E CA -0.962 55.360 56.400 -0.129 0.000 0.766 206 E CB 1.576 31.219 29.700 -0.095 0.000 1.142 206 E HN 0.492 nan 8.360 nan 0.000 0.408 207 K N 1.694 122.015 120.400 -0.133 0.000 2.323 207 K HA 0.454 4.771 4.320 -0.004 0.000 0.259 207 K C -1.624 174.937 176.600 -0.066 0.000 0.947 207 K CA -0.509 55.716 56.287 -0.103 0.000 0.819 207 K CB 1.979 34.395 32.500 -0.140 0.000 1.109 207 K HN 0.444 nan 8.250 nan 0.000 0.429 208 S N 3.014 118.706 115.700 -0.014 0.000 2.542 208 S HA 0.791 5.259 4.470 -0.004 0.000 0.293 208 S C -1.244 173.407 174.600 0.084 0.000 1.089 208 S CA -1.005 57.223 58.200 0.047 0.000 0.961 208 S CB 1.026 64.250 63.200 0.040 0.000 1.062 208 S HN 0.461 nan 8.310 nan 0.000 0.483 209 L N -1.291 120.028 121.223 0.161 0.000 2.359 209 L HA 0.962 5.300 4.340 -0.004 0.000 0.256 209 L C -0.666 176.335 176.870 0.218 0.000 1.026 209 L CA -0.603 54.341 54.840 0.173 0.000 0.828 209 L CB 1.704 43.880 42.059 0.195 0.000 1.406 209 L HN 0.483 nan 8.230 nan 0.000 0.413 210 S N 0.126 115.927 115.700 0.169 0.000 2.513 210 S HA 0.621 5.089 4.470 -0.004 0.000 0.299 210 S C -0.394 174.280 174.600 0.125 0.000 1.087 210 S CA -0.765 57.519 58.200 0.140 0.000 1.012 210 S CB 1.771 65.013 63.200 0.071 0.000 1.044 210 S HN 0.734 nan 8.310 nan 0.000 0.485 211 R N 0.000 120.526 120.500 0.044 0.000 2.786 211 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 211 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 211 R CB 0.000 30.060 30.300 -0.400 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535