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 3g3a_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcPSQcScSG TTVDcSGKSL ASVPTGIPTT TQVLYLYDNQ ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE KSLTHIWLLN NPWDcAcSDI LYLSRWISQH PGLVFGYLNL DPDSARcSGT DATA SEQUENCE NTPVRAVTEA STSPSKc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 c N 3.804 122.407 118.600 0.005 0.000 2.507 2 c HA 0.878 5.448 4.570 -0.000 0.000 0.319 2 c C -2.422 171.671 174.090 0.006 0.000 1.208 2 c CA -1.587 54.746 56.329 0.006 0.000 1.619 2 c CB 0.977 43.490 42.510 0.006 0.000 2.230 2 c HN 0.773 nan 8.230 nan 0.000 0.492 3 P HA 0.108 nan 4.420 nan 0.000 0.265 3 P C 0.523 177.825 177.300 0.004 0.000 1.187 3 P CA 0.396 63.500 63.100 0.006 0.000 0.766 3 P CB 0.680 32.386 31.700 0.009 0.000 0.820 4 S N 1.585 117.286 115.700 0.002 0.000 2.383 4 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 4 S C 1.538 176.137 174.600 -0.002 0.000 1.030 4 S CA 1.378 59.578 58.200 -0.000 0.000 1.002 4 S CB -0.521 62.678 63.200 -0.001 0.000 0.829 4 S HN 0.573 nan 8.310 nan 0.000 0.467 5 Q N -0.092 119.707 119.800 -0.002 0.000 2.291 5 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 5 Q C 0.551 176.546 176.000 -0.008 0.000 0.970 5 Q CA 0.584 56.383 55.803 -0.005 0.000 0.876 5 Q CB -0.331 28.404 28.738 -0.005 0.000 0.935 5 Q HN 0.512 nan 8.270 nan 0.000 0.455 6 c N -1.383 117.216 118.600 -0.003 0.000 2.630 6 c HA 0.682 5.252 4.570 -0.000 0.000 0.346 6 c C 0.255 174.347 174.090 0.003 0.000 1.245 6 c CA -1.096 55.233 56.329 -0.002 0.000 1.804 6 c CB 1.980 44.493 42.510 0.005 0.000 2.279 6 c HN 0.083 nan 8.230 nan 0.000 0.498 7 S N -0.081 115.624 115.700 0.010 0.000 2.509 7 S HA 0.637 5.107 4.470 -0.000 0.000 0.297 7 S C -0.668 173.946 174.600 0.024 0.000 1.118 7 S CA -0.307 57.903 58.200 0.016 0.000 1.074 7 S CB 0.639 63.851 63.200 0.020 0.000 1.038 7 S HN 0.810 nan 8.310 nan 0.000 0.498 8 c N 1.330 119.941 118.600 0.018 0.000 2.561 8 c HA 0.782 5.352 4.570 -0.000 0.000 0.319 8 c C 1.491 175.592 174.090 0.018 0.000 1.198 8 c CA -0.551 55.788 56.329 0.016 0.000 1.665 8 c CB 1.608 44.123 42.510 0.009 0.000 2.258 8 c HN 0.962 nan 8.230 nan 0.000 0.493 9 S N 0.933 116.643 115.700 0.018 0.000 3.526 9 S HA 0.423 4.893 4.470 -0.000 0.000 0.222 9 S C 0.975 175.581 174.600 0.010 0.000 1.001 9 S CA 0.995 59.205 58.200 0.017 0.000 0.831 9 S CB -0.209 63.007 63.200 0.026 0.000 0.941 9 S HN 0.975 nan 8.310 nan 0.000 0.585 10 G N 0.583 109.387 108.800 0.007 0.000 2.542 10 G HA2 0.232 4.192 3.960 -0.000 0.000 0.208 10 G HA3 0.232 4.192 3.960 -0.000 0.000 0.208 10 G C 0.853 175.750 174.900 -0.005 0.000 1.976 10 G CA 0.928 46.029 45.100 0.002 0.000 0.722 10 G HN 0.655 nan 8.290 nan 0.000 0.798 11 T N -0.354 114.193 114.554 -0.012 0.000 3.163 11 T HA 0.290 4.640 4.350 -0.000 0.000 0.252 11 T C 0.352 175.025 174.700 -0.044 0.000 1.056 11 T CA 0.167 62.253 62.100 -0.022 0.000 0.947 11 T CB -0.044 68.812 68.868 -0.021 0.000 1.016 11 T HN 0.147 nan 8.240 nan 0.000 0.554 12 T N 2.156 116.687 114.554 -0.038 0.000 2.845 12 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 12 T C -0.516 174.158 174.700 -0.043 0.000 0.980 12 T CA -0.485 61.576 62.100 -0.066 0.000 1.071 12 T CB 1.706 70.563 68.868 -0.018 0.000 0.941 12 T HN 0.101 nan 8.240 nan 0.000 0.487 13 V N 3.305 123.172 119.914 -0.079 0.000 2.443 13 V HA 0.345 4.465 4.120 -0.000 0.000 0.293 13 V C -0.658 175.436 176.094 0.001 0.000 1.021 13 V CA -0.866 61.417 62.300 -0.028 0.000 0.848 13 V CB 1.742 33.549 31.823 -0.026 0.000 0.998 13 V HN 0.841 nan 8.190 nan 0.000 0.424 14 D N 3.640 124.083 120.400 0.071 0.000 2.454 14 D HA 0.328 4.968 4.640 -0.000 0.000 0.225 14 D C 0.196 176.515 176.300 0.033 0.000 1.081 14 D CA -0.230 53.853 54.000 0.138 0.000 0.864 14 D CB 1.210 42.121 40.800 0.185 0.000 1.040 14 D HN 0.531 nan 8.370 nan 0.000 0.517 15 c N 2.914 121.518 118.600 0.006 0.000 2.668 15 c HA 0.248 4.818 4.570 -0.000 0.000 0.301 15 c C 0.867 174.887 174.090 -0.117 0.000 1.351 15 c CA -0.556 55.753 56.329 -0.034 0.000 1.757 15 c CB -1.941 40.568 42.510 -0.001 0.000 2.179 15 c HN 0.617 nan 8.230 nan 0.000 0.586 16 S N 0.388 115.942 115.700 -0.245 0.000 2.548 16 S HA 0.488 4.958 4.470 -0.000 0.000 0.277 16 S C 1.011 175.405 174.600 -0.343 0.000 1.315 16 S CA 0.768 58.633 58.200 -0.558 0.000 1.050 16 S CB 0.845 63.178 63.200 -1.445 0.000 0.918 16 S HN 1.359 nan 8.310 nan 0.000 0.497 17 G N 2.351 110.998 108.800 -0.256 0.000 2.160 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 17 G C 0.369 175.224 174.900 -0.075 0.000 1.022 17 G CA 0.182 45.208 45.100 -0.125 0.000 0.741 17 G HN 0.640 nan 8.290 nan 0.000 0.508 18 K N 0.290 120.648 120.400 -0.069 0.000 2.399 18 K HA 0.352 4.672 4.320 -0.000 0.000 0.204 18 K C 1.394 177.979 176.600 -0.025 0.000 1.023 18 K CA 0.554 56.816 56.287 -0.042 0.000 1.127 18 K CB 0.203 32.678 32.500 -0.041 0.000 0.856 18 K HN 1.066 nan 8.250 nan 0.000 0.514 19 S N 0.635 116.323 115.700 -0.021 0.000 3.641 19 S HA -0.180 4.290 4.470 -0.000 0.000 0.346 19 S C 0.305 174.901 174.600 -0.006 0.000 1.074 19 S CA 0.327 58.521 58.200 -0.009 0.000 1.026 19 S CB -2.341 60.854 63.200 -0.007 0.000 0.908 19 S HN 0.323 nan 8.310 nan 0.000 0.479 20 L N 0.096 121.315 121.223 -0.007 0.000 2.397 20 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 20 L C 1.339 178.212 176.870 0.006 0.000 1.148 20 L CA 0.286 55.126 54.840 -0.001 0.000 0.825 20 L CB 0.775 42.834 42.059 0.000 0.000 1.117 20 L HN 0.383 nan 8.230 nan 0.000 0.456 21 A N 1.686 124.508 122.820 0.003 0.000 2.169 21 A HA 0.244 4.564 4.320 -0.000 0.000 0.210 21 A C 0.633 178.219 177.584 0.004 0.000 1.168 21 A CA 0.566 52.605 52.037 0.004 0.000 0.813 21 A CB 0.078 19.077 19.000 -0.001 0.000 0.861 21 A HN 0.717 nan 8.150 nan 0.000 0.481 22 S N -2.091 113.611 115.700 0.003 0.000 2.625 22 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 22 S C -0.709 173.896 174.600 0.009 0.000 1.161 22 S CA -0.634 57.566 58.200 -0.001 0.000 0.820 22 S CB 0.946 64.134 63.200 -0.020 0.000 1.137 22 S HN 0.342 nan 8.310 nan 0.000 0.470 23 V N 2.347 122.265 119.914 0.005 0.000 2.509 23 V HA 0.192 4.312 4.120 -0.000 0.000 0.297 23 V C -2.041 174.058 176.094 0.009 0.000 1.014 23 V CA -0.507 61.810 62.300 0.027 0.000 1.127 23 V CB -0.789 31.034 31.823 0.001 0.000 0.925 23 V HN 0.733 nan 8.190 nan 0.000 0.480 24 P HA 0.167 nan 4.420 nan 0.000 0.269 24 P C 0.230 177.536 177.300 0.010 0.000 1.209 24 P CA -0.086 63.021 63.100 0.011 0.000 0.776 24 P CB 0.268 31.977 31.700 0.015 0.000 0.876 25 T N -1.314 113.241 114.554 0.001 0.000 2.898 25 T HA 0.434 4.784 4.350 -0.000 0.000 0.301 25 T C 1.028 175.733 174.700 0.007 0.000 1.049 25 T CA 0.122 62.222 62.100 0.001 0.000 1.095 25 T CB 0.465 69.331 68.868 -0.005 0.000 0.976 25 T HN 0.828 nan 8.240 nan 0.000 0.539 26 G N 1.268 110.074 108.800 0.010 0.000 2.130 26 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 26 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 26 G C -0.000 174.909 174.900 0.016 0.000 0.999 26 G CA -0.267 44.839 45.100 0.011 0.000 0.686 26 G HN 0.792 nan 8.290 nan 0.000 0.515 27 I N 1.291 121.876 120.570 0.025 0.000 2.396 27 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 27 I C -1.601 174.532 176.117 0.027 0.000 1.056 27 I CA -2.767 58.551 61.300 0.030 0.000 1.365 27 I CB 0.134 38.166 38.000 0.053 0.000 1.407 27 I HN -0.114 nan 8.210 nan 0.000 0.509 28 P HA 0.038 nan 4.420 nan 0.000 0.266 28 P C 1.059 178.371 177.300 0.020 0.000 1.195 28 P CA 0.114 63.224 63.100 0.015 0.000 0.768 28 P CB 0.373 32.078 31.700 0.008 0.000 0.838 29 T N -2.364 112.202 114.554 0.020 0.000 3.035 29 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 29 T C 1.221 175.932 174.700 0.019 0.000 1.109 29 T CA 1.441 63.556 62.100 0.025 0.000 1.119 29 T CB -1.106 67.775 68.868 0.023 0.000 0.900 29 T HN 0.491 nan 8.240 nan 0.000 0.503 30 T N -0.713 113.848 114.554 0.011 0.000 3.129 30 T HA 0.116 4.466 4.350 -0.000 0.000 0.251 30 T C 0.760 175.459 174.700 -0.003 0.000 1.117 30 T CA -0.258 61.845 62.100 0.005 0.000 1.034 30 T CB -0.688 68.182 68.868 0.003 0.000 0.968 30 T HN 0.275 nan 8.240 nan 0.000 0.526 31 T N 3.311 117.862 114.554 -0.004 0.000 2.908 31 T HA 0.060 4.410 4.350 -0.000 0.000 0.301 31 T C 0.976 175.655 174.700 -0.035 0.000 1.019 31 T CA 0.196 62.283 62.100 -0.021 0.000 1.152 31 T CB 0.880 69.737 68.868 -0.018 0.000 0.966 31 T HN 0.449 nan 8.240 nan 0.000 0.540 32 Q N 1.506 121.272 119.800 -0.056 0.000 2.423 32 Q HA 0.206 4.546 4.340 -0.000 0.000 0.231 32 Q C 0.030 175.963 176.000 -0.111 0.000 0.894 32 Q CA 0.270 56.034 55.803 -0.065 0.000 0.938 32 Q CB 0.784 29.493 28.738 -0.049 0.000 1.079 32 Q HN 0.416 nan 8.270 nan 0.000 0.552 33 V N 2.060 121.878 119.914 -0.161 0.000 2.487 33 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 33 V C -1.248 174.637 176.094 -0.349 0.000 1.028 33 V CA -0.765 61.362 62.300 -0.288 0.000 0.860 33 V CB 1.950 33.552 31.823 -0.369 0.000 0.991 33 V HN 0.108 nan 8.190 nan 0.000 0.427 34 L N 6.439 127.446 121.223 -0.360 0.000 2.377 34 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 34 L C -1.360 175.369 176.870 -0.236 0.000 0.991 34 L CA -0.334 54.350 54.840 -0.261 0.000 0.851 34 L CB 1.121 43.108 42.059 -0.120 0.000 1.218 34 L HN 0.523 nan 8.230 nan 0.000 0.420 35 Y N 5.940 126.247 120.300 0.012 0.000 2.350 35 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 35 Y C 0.616 176.478 175.900 -0.064 0.000 1.006 35 Y CA -0.609 57.505 58.100 0.023 0.000 1.166 35 Y CB 1.183 39.658 38.460 0.024 0.000 1.168 35 Y HN 0.530 nan 8.280 nan 0.000 0.502 36 L N 4.343 125.648 121.223 0.137 0.000 3.333 36 L HA 0.204 4.544 4.340 -0.000 0.000 0.299 36 L C -0.582 176.320 176.870 0.053 0.000 1.256 36 L CA -0.528 54.348 54.840 0.061 0.000 1.037 36 L CB 0.115 42.252 42.059 0.129 0.000 1.423 36 L HN 0.602 nan 8.230 nan 0.000 0.605 37 Y N -1.729 118.618 120.300 0.079 0.000 2.326 37 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 37 Y C 0.749 176.660 175.900 0.017 0.000 1.240 37 Y CA -1.027 57.092 58.100 0.033 0.000 1.365 37 Y CB 0.104 38.558 38.460 -0.011 0.000 1.289 37 Y HN 0.252 nan 8.280 nan 0.000 0.548 38 D N 0.477 120.995 120.400 0.198 0.000 2.718 38 D HA -0.244 4.396 4.640 -0.000 0.000 0.242 38 D C -1.459 174.856 176.300 0.025 0.000 1.123 38 D CA 1.412 55.484 54.000 0.119 0.000 0.690 38 D CB -1.417 39.498 40.800 0.191 0.000 1.059 38 D HN 0.938 nan 8.370 nan 0.000 0.429 39 N N -0.496 118.222 118.700 0.029 0.000 3.294 39 N HA 0.607 5.347 4.740 -0.000 0.000 0.355 39 N C -0.268 175.258 175.510 0.026 0.000 1.497 39 N CA -0.724 52.334 53.050 0.013 0.000 0.707 39 N CB 0.721 39.213 38.487 0.009 0.000 1.732 39 N HN 0.102 nan 8.380 nan 0.000 0.640 40 Q N 0.456 120.269 119.800 0.021 0.000 2.139 40 Q HA 0.390 4.730 4.340 -0.000 0.000 0.301 40 Q C -1.014 174.999 176.000 0.020 0.000 0.874 40 Q CA -0.122 55.693 55.803 0.020 0.000 1.116 40 Q CB 0.477 29.222 28.738 0.012 0.000 1.278 40 Q HN 0.436 nan 8.270 nan 0.000 0.426 41 I N 1.980 122.568 120.570 0.031 0.000 2.680 41 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 41 I C 1.484 177.620 176.117 0.032 0.000 1.144 41 I CA 0.638 61.958 61.300 0.034 0.000 1.370 41 I CB 0.503 38.537 38.000 0.057 0.000 1.420 41 I HN 0.307 nan 8.210 nan 0.000 0.540 42 T N 2.082 116.647 114.554 0.017 0.000 3.037 42 T HA 0.126 4.476 4.350 -0.000 0.000 0.251 42 T C 0.574 175.279 174.700 0.008 0.000 1.079 42 T CA 0.042 62.148 62.100 0.011 0.000 1.067 42 T CB 0.359 69.229 68.868 0.003 0.000 0.948 42 T HN 0.521 nan 8.240 nan 0.000 0.496 43 K N 0.567 120.969 120.400 0.003 0.000 2.523 43 K HA 0.566 4.886 4.320 -0.000 0.000 0.257 43 K C -1.926 174.659 176.600 -0.025 0.000 0.932 43 K CA -0.831 55.449 56.287 -0.011 0.000 0.812 43 K CB 2.050 34.537 32.500 -0.021 0.000 1.326 43 K HN 0.180 nan 8.250 nan 0.000 0.433 44 L N 3.048 124.243 121.223 -0.047 0.000 2.329 44 L HA 0.403 4.743 4.340 -0.000 0.000 0.279 44 L C 0.200 176.988 176.870 -0.137 0.000 1.014 44 L CA -1.014 53.762 54.840 -0.107 0.000 0.814 44 L CB 1.682 43.663 42.059 -0.130 0.000 1.257 44 L HN 0.506 nan 8.230 nan 0.000 0.424 45 E N 2.806 122.907 120.200 -0.165 0.000 2.360 45 E HA 0.175 4.525 4.350 -0.000 0.000 0.269 45 E C -2.270 174.223 176.600 -0.177 0.000 1.022 45 E CA -1.672 54.639 56.400 -0.147 0.000 0.887 45 E CB 0.449 30.070 29.700 -0.132 0.000 0.990 45 E HN 0.246 nan 8.360 nan 0.000 0.426 46 P HA -0.021 nan 4.420 nan 0.000 0.262 46 P C 0.691 177.914 177.300 -0.128 0.000 1.182 46 P CA 0.838 63.861 63.100 -0.128 0.000 0.761 46 P CB 0.362 32.007 31.700 -0.092 0.000 0.795 47 G N 2.031 110.752 108.800 -0.132 0.000 2.162 47 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 47 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 47 G C 1.021 175.844 174.900 -0.130 0.000 0.976 47 G CA 0.161 45.203 45.100 -0.097 0.000 0.655 47 G HN 0.511 nan 8.290 nan 0.000 0.533 48 V N -0.466 119.290 119.914 -0.263 0.000 2.380 48 V HA -0.085 4.035 4.120 -0.000 0.000 0.251 48 V C 2.225 178.143 176.094 -0.294 0.000 1.063 48 V CA 2.915 64.996 62.300 -0.365 0.000 1.055 48 V CB -0.397 31.060 31.823 -0.610 0.000 0.657 48 V HN 0.446 nan 8.190 nan 0.000 0.455 49 F N -0.200 119.764 119.950 0.024 0.000 2.727 49 F HA 0.224 4.751 4.527 0.000 0.000 0.302 49 F C 1.841 177.668 175.800 0.045 0.000 1.097 49 F CA -0.058 57.973 58.000 0.052 0.000 1.330 49 F CB -0.613 38.454 39.000 0.112 0.000 1.084 49 F HN 0.204 nan 8.300 nan 0.000 0.578 50 D N 0.938 121.429 120.400 0.152 0.000 2.182 50 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 50 D C 2.221 178.574 176.300 0.088 0.000 0.986 50 D CA 1.133 55.195 54.000 0.103 0.000 0.847 50 D CB -0.244 40.584 40.800 0.048 0.000 0.942 50 D HN 0.388 nan 8.370 nan 0.000 0.467 51 R N 0.325 120.874 120.500 0.080 0.000 2.236 51 R HA 0.055 4.395 4.340 -0.000 0.000 0.208 51 R C 0.859 177.202 176.300 0.072 0.000 1.036 51 R CA 0.366 56.503 56.100 0.062 0.000 1.001 51 R CB -0.392 29.935 30.300 0.045 0.000 0.896 51 R HN 0.148 nan 8.270 nan 0.000 0.464 52 L N 3.412 124.699 121.223 0.107 0.000 2.536 52 L HA 0.201 4.541 4.340 -0.000 0.000 0.242 52 L C 0.849 177.763 176.870 0.072 0.000 1.280 52 L CA -0.397 54.498 54.840 0.091 0.000 1.221 52 L CB 0.772 42.904 42.059 0.121 0.000 1.449 52 L HN 0.212 nan 8.230 nan 0.000 0.405 53 T N -3.774 110.814 114.554 0.056 0.000 3.088 53 T HA -0.051 4.299 4.350 -0.000 0.000 0.259 53 T C 1.390 176.107 174.700 0.029 0.000 1.122 53 T CA 0.309 62.438 62.100 0.048 0.000 1.095 53 T CB 0.096 68.991 68.868 0.045 0.000 0.930 53 T HN 0.318 nan 8.240 nan 0.000 0.508 54 Q N 0.367 120.178 119.800 0.019 0.000 2.360 54 Q HA 0.347 4.687 4.340 -0.000 0.000 0.202 54 Q C 0.183 176.176 176.000 -0.011 0.000 0.915 54 Q CA -0.238 55.568 55.803 0.005 0.000 0.943 54 Q CB -0.334 28.406 28.738 0.003 0.000 1.064 54 Q HN 0.390 nan 8.270 nan 0.000 0.511 55 L N 2.356 123.569 121.223 -0.017 0.000 2.540 55 L HA -0.054 4.286 4.340 -0.000 0.000 0.276 55 L C 1.408 178.246 176.870 -0.053 0.000 1.212 55 L CA 1.165 55.975 54.840 -0.051 0.000 0.893 55 L CB 0.658 42.673 42.059 -0.073 0.000 1.138 55 L HN 0.247 nan 8.230 nan 0.000 0.491 56 T N 1.091 115.606 114.554 -0.064 0.000 2.964 56 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 56 T C 0.769 175.432 174.700 -0.063 0.000 1.000 56 T CA -0.318 61.752 62.100 -0.050 0.000 0.992 56 T CB 0.217 69.065 68.868 -0.032 0.000 1.087 56 T HN 0.445 nan 8.240 nan 0.000 0.489 57 R N 0.071 120.513 120.500 -0.096 0.000 2.673 57 R HA 0.688 5.028 4.340 -0.000 0.000 0.281 57 R C -2.387 173.823 176.300 -0.150 0.000 0.991 57 R CA -1.072 54.968 56.100 -0.099 0.000 0.896 57 R CB 1.827 32.078 30.300 -0.083 0.000 1.201 57 R HN 0.230 nan 8.270 nan 0.000 0.457 58 L N 3.167 124.314 121.223 -0.126 0.000 2.596 58 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 58 L C -2.031 174.807 176.870 -0.052 0.000 0.962 58 L CA -0.362 54.388 54.840 -0.151 0.000 0.891 58 L CB 1.991 43.878 42.059 -0.288 0.000 1.248 58 L HN 0.613 nan 8.230 nan 0.000 0.410 59 D N 5.474 125.908 120.400 0.056 0.000 2.274 59 D HA 0.481 5.121 4.640 -0.000 0.000 0.239 59 D C 0.592 176.985 176.300 0.155 0.000 1.104 59 D CA 0.185 54.261 54.000 0.127 0.000 0.840 59 D CB 1.940 42.916 40.800 0.293 0.000 1.100 59 D HN 0.584 nan 8.370 nan 0.000 0.477 60 L N 1.789 123.092 121.223 0.133 0.000 3.016 60 L HA 0.116 4.456 4.340 -0.000 0.000 0.267 60 L C 0.518 177.482 176.870 0.156 0.000 1.182 60 L CA -0.288 54.655 54.840 0.171 0.000 0.997 60 L CB 0.236 42.425 42.059 0.216 0.000 1.354 60 L HN 0.417 nan 8.230 nan 0.000 0.569 61 D N -0.778 119.699 120.400 0.128 0.000 2.357 61 D HA -0.051 4.589 4.640 -0.000 0.000 0.242 61 D C -0.236 176.128 176.300 0.105 0.000 1.153 61 D CA -0.164 53.890 54.000 0.090 0.000 0.918 61 D CB 0.675 41.480 40.800 0.009 0.000 1.181 61 D HN 0.051 nan 8.370 nan 0.000 0.435 62 N N 0.177 118.924 118.700 0.077 0.000 2.758 62 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 62 N C -0.706 174.851 175.510 0.078 0.000 1.076 62 N CA 0.617 53.714 53.050 0.077 0.000 0.696 62 N CB -0.876 37.666 38.487 0.092 0.000 0.979 62 N HN 0.429 nan 8.380 nan 0.000 0.550 63 N N -0.023 118.719 118.700 0.070 0.000 3.084 63 N HA 0.363 5.103 4.740 -0.000 0.000 0.336 63 N C 0.001 175.534 175.510 0.037 0.000 1.391 63 N CA -0.258 52.828 53.050 0.060 0.000 0.712 63 N CB 0.461 38.997 38.487 0.081 0.000 1.248 63 N HN 0.181 nan 8.380 nan 0.000 0.545 64 Q N 0.506 120.326 119.800 0.032 0.000 2.074 64 Q HA 0.368 4.708 4.340 -0.000 0.000 0.265 64 Q C -0.919 175.088 176.000 0.011 0.000 0.855 64 Q CA -0.120 55.690 55.803 0.013 0.000 1.083 64 Q CB 0.611 29.355 28.738 0.010 0.000 1.260 64 Q HN 0.351 nan 8.270 nan 0.000 0.427 65 L N 1.280 122.519 121.223 0.026 0.000 2.513 65 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 65 L C 1.454 178.327 176.870 0.005 0.000 1.187 65 L CA 0.635 55.495 54.840 0.033 0.000 0.895 65 L CB 0.478 42.583 42.059 0.076 0.000 1.147 65 L HN 0.319 nan 8.230 nan 0.000 0.483 66 T N -0.453 114.104 114.554 0.004 0.000 3.023 66 T HA 0.230 4.580 4.350 -0.000 0.000 0.249 66 T C 0.332 175.036 174.700 0.008 0.000 1.050 66 T CA -0.105 61.990 62.100 -0.008 0.000 1.088 66 T CB 0.618 69.481 68.868 -0.007 0.000 0.946 66 T HN 0.318 nan 8.240 nan 0.000 0.480 67 V N 0.356 120.281 119.914 0.019 0.000 3.204 67 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 67 V C -2.058 174.049 176.094 0.022 0.000 1.328 67 V CA -1.361 60.954 62.300 0.025 0.000 1.035 67 V CB 2.351 34.179 31.823 0.008 0.000 1.095 67 V HN 0.395 nan 8.190 nan 0.000 0.442 68 L N 4.521 125.752 121.223 0.013 0.000 2.362 68 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 68 L C -2.477 174.343 176.870 -0.084 0.000 1.002 68 L CA -1.838 52.984 54.840 -0.030 0.000 0.818 68 L CB 2.473 44.524 42.059 -0.013 0.000 1.298 68 L HN 0.498 nan 8.230 nan 0.000 0.420 69 P HA 0.129 nan 4.420 nan 0.000 0.271 69 P C -0.534 176.669 177.300 -0.162 0.000 1.216 69 P CA -0.356 62.665 63.100 -0.131 0.000 0.771 69 P CB 0.745 32.356 31.700 -0.148 0.000 0.864 70 A N 3.037 125.776 122.820 -0.134 0.000 2.567 70 A HA 0.385 4.705 4.320 -0.000 0.000 0.240 70 A C 1.568 179.066 177.584 -0.143 0.000 1.053 70 A CA 0.758 52.708 52.037 -0.145 0.000 0.755 70 A CB -1.390 17.539 19.000 -0.118 0.000 0.978 70 A HN 0.924 nan 8.150 nan 0.000 0.507 71 G N 0.918 109.626 108.800 -0.153 0.000 2.162 71 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 71 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 71 G C 0.967 175.791 174.900 -0.127 0.000 0.976 71 G CA 0.839 45.874 45.100 -0.108 0.000 0.655 71 G HN 2.018 nan 8.290 nan 0.000 0.533 72 V N -2.753 117.001 119.914 -0.267 0.000 2.370 72 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 72 V C 2.114 178.152 176.094 -0.094 0.000 1.068 72 V CA 2.447 64.567 62.300 -0.299 0.000 1.061 72 V CB -0.866 30.623 31.823 -0.557 0.000 0.656 72 V HN 0.399 nan 8.190 nan 0.000 0.455 73 F N 0.383 120.441 119.950 0.180 0.000 2.641 73 F HA 0.358 4.885 4.527 0.000 0.000 0.302 73 F C 1.593 177.459 175.800 0.111 0.000 1.098 73 F CA -0.804 57.293 58.000 0.162 0.000 1.318 73 F CB -0.768 38.326 39.000 0.157 0.000 1.035 73 F HN 0.114 nan 8.300 nan 0.000 0.551 74 D N 0.474 120.995 120.400 0.202 0.000 2.219 74 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 74 D C 1.880 178.255 176.300 0.126 0.000 0.970 74 D CA 1.012 55.096 54.000 0.140 0.000 0.851 74 D CB 0.067 40.912 40.800 0.075 0.000 0.943 74 D HN 0.077 nan 8.370 nan 0.000 0.488 75 K N 0.259 120.737 120.400 0.131 0.000 2.444 75 K HA 0.154 4.474 4.320 -0.000 0.000 0.193 75 K C 0.592 177.255 176.600 0.106 0.000 1.024 75 K CA -0.020 56.331 56.287 0.106 0.000 1.077 75 K CB 0.416 32.973 32.500 0.096 0.000 0.833 75 K HN 0.235 nan 8.250 nan 0.000 0.517 76 L N 2.438 123.738 121.223 0.128 0.000 2.719 76 L HA 0.109 4.449 4.340 -0.000 0.000 0.236 76 L C 1.257 178.163 176.870 0.061 0.000 1.285 76 L CA -0.200 54.693 54.840 0.087 0.000 1.222 76 L CB -0.332 41.776 42.059 0.082 0.000 1.493 76 L HN 0.050 nan 8.230 nan 0.000 0.415 77 T N -3.718 110.871 114.554 0.059 0.000 3.113 77 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 77 T C 1.240 175.962 174.700 0.037 0.000 1.143 77 T CA 0.696 62.828 62.100 0.054 0.000 1.090 77 T CB 0.028 68.928 68.868 0.054 0.000 0.922 77 T HN 0.505 nan 8.240 nan 0.000 0.521 78 Q N 0.080 119.894 119.800 0.024 0.000 2.194 78 Q HA 0.417 4.756 4.340 -0.000 0.000 0.214 78 Q C 0.240 176.239 176.000 -0.001 0.000 0.838 78 Q CA -0.322 55.489 55.803 0.014 0.000 0.972 78 Q CB 0.519 29.263 28.738 0.010 0.000 1.131 78 Q HN 0.517 nan 8.270 nan 0.000 0.498 79 L N 2.354 123.570 121.223 -0.012 0.000 2.477 79 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 79 L C 1.112 177.967 176.870 -0.025 0.000 1.157 79 L CA 0.455 55.269 54.840 -0.043 0.000 0.889 79 L CB 0.809 42.816 42.059 -0.087 0.000 1.158 79 L HN 0.195 nan 8.230 nan 0.000 0.473 80 T N 1.192 115.740 114.554 -0.010 0.000 3.033 80 T HA 0.146 4.496 4.350 -0.000 0.000 0.248 80 T C 0.634 175.370 174.700 0.060 0.000 1.040 80 T CA 0.056 62.174 62.100 0.030 0.000 1.133 80 T CB 0.207 69.103 68.868 0.046 0.000 0.895 80 T HN 0.664 nan 8.240 nan 0.000 0.465 81 Q N 0.643 120.469 119.800 0.043 0.000 2.337 81 Q HA 0.705 5.045 4.340 -0.000 0.000 0.270 81 Q C -2.072 173.974 176.000 0.077 0.000 1.043 81 Q CA -0.947 54.932 55.803 0.127 0.000 0.794 81 Q CB 2.854 31.700 28.738 0.180 0.000 1.281 81 Q HN 0.319 nan 8.270 nan 0.000 0.446 82 L N 1.631 122.926 121.223 0.121 0.000 2.439 82 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 82 L C -1.231 175.762 176.870 0.206 0.000 0.972 82 L CA -0.140 54.697 54.840 -0.005 0.000 0.836 82 L CB 2.245 44.125 42.059 -0.300 0.000 1.255 82 L HN 0.660 nan 8.230 nan 0.000 0.404 83 S N 4.876 120.665 115.700 0.148 0.000 2.449 83 S HA 0.702 5.172 4.470 -0.000 0.000 0.310 83 S C 0.025 174.712 174.600 0.145 0.000 1.096 83 S CA -0.663 57.650 58.200 0.189 0.000 1.095 83 S CB 1.272 64.409 63.200 -0.105 0.000 1.007 83 S HN 0.754 nan 8.310 nan 0.000 0.474 84 L N 2.183 123.531 121.223 0.210 0.000 3.217 84 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 84 L C 0.596 177.580 176.870 0.189 0.000 1.202 84 L CA -0.439 54.532 54.840 0.218 0.000 1.027 84 L CB 0.051 42.292 42.059 0.303 0.000 1.427 84 L HN 0.772 nan 8.230 nan 0.000 0.600 85 N N 0.074 118.876 118.700 0.170 0.000 2.381 85 N HA -0.094 4.646 4.740 -0.000 0.000 0.241 85 N C -0.440 175.090 175.510 0.033 0.000 1.279 85 N CA 0.269 53.375 53.050 0.095 0.000 0.896 85 N CB 0.504 39.019 38.487 0.046 0.000 1.118 85 N HN 0.033 nan 8.380 nan 0.000 0.438 86 D N -1.317 119.075 120.400 -0.014 0.000 2.716 86 D HA -0.151 4.489 4.640 -0.000 0.000 0.239 86 D C -0.908 175.385 176.300 -0.011 0.000 1.125 86 D CA 0.848 54.843 54.000 -0.009 0.000 0.681 86 D CB -1.412 39.410 40.800 0.037 0.000 1.070 86 D HN 0.679 nan 8.370 nan 0.000 0.432 87 N N -0.641 118.027 118.700 -0.054 0.000 3.061 87 N HA 0.432 5.172 4.740 -0.000 0.000 0.346 87 N C -0.074 175.367 175.510 -0.115 0.000 1.392 87 N CA -0.748 52.271 53.050 -0.052 0.000 0.762 87 N CB 0.697 39.170 38.487 -0.023 0.000 1.367 87 N HN -0.129 nan 8.380 nan 0.000 0.607 88 Q N 0.735 120.469 119.800 -0.109 0.000 2.206 88 Q HA 0.342 4.682 4.340 -0.000 0.000 0.265 88 Q C -0.923 174.973 176.000 -0.174 0.000 0.866 88 Q CA -0.113 55.612 55.803 -0.130 0.000 1.073 88 Q CB -0.044 28.653 28.738 -0.068 0.000 1.165 88 Q HN 0.432 nan 8.270 nan 0.000 0.465 89 L N 0.337 121.383 121.223 -0.296 0.000 2.395 89 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 89 L C 1.475 178.137 176.870 -0.347 0.000 1.133 89 L CA -0.045 54.629 54.840 -0.277 0.000 0.812 89 L CB 0.765 42.684 42.059 -0.234 0.000 1.125 89 L HN -0.128 nan 8.230 nan 0.000 0.452 90 K N 0.512 120.915 120.400 0.006 0.000 2.387 90 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 90 K C 0.187 177.040 176.600 0.422 0.000 1.127 90 K CA 0.386 56.766 56.287 0.155 0.000 0.950 90 K CB 0.990 33.542 32.500 0.088 0.000 1.017 90 K HN 0.774 nan 8.250 nan 0.000 0.519 91 S N -0.269 115.685 115.700 0.425 0.000 2.656 91 S HA 0.547 5.017 4.470 -0.000 0.000 0.273 91 S C -0.892 173.930 174.600 0.369 0.000 1.168 91 S CA -0.966 57.464 58.200 0.383 0.000 0.817 91 S CB 1.554 64.863 63.200 0.182 0.000 1.146 91 S HN -0.113 nan 8.310 nan 0.000 0.475 92 I N 1.707 122.377 120.570 0.167 0.000 2.441 92 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 92 I C -2.555 173.540 176.117 -0.036 0.000 0.994 92 I CA -2.425 58.898 61.300 0.039 0.000 1.144 92 I CB 1.046 38.948 38.000 -0.163 0.000 1.314 92 I HN 0.482 nan 8.210 nan 0.000 0.445 93 P HA 0.140 nan 4.420 nan 0.000 0.265 93 P C -0.317 176.689 177.300 -0.489 0.000 1.193 93 P CA -0.250 62.718 63.100 -0.219 0.000 0.765 93 P CB 0.370 31.947 31.700 -0.206 0.000 0.823 94 R N 2.273 122.488 120.500 -0.475 0.000 2.583 94 R HA 0.199 4.539 4.340 -0.000 0.000 0.274 94 R C 1.475 177.251 176.300 -0.874 0.000 0.998 94 R CA 1.120 56.727 56.100 -0.822 0.000 1.081 94 R CB -0.621 29.477 30.300 -0.337 0.000 0.940 94 R HN 0.898 nan 8.270 nan 0.000 0.413 95 G N 1.447 109.442 108.800 -1.341 0.000 2.205 95 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.261 95 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.261 95 G C 1.005 175.708 174.900 -0.329 0.000 0.980 95 G CA 0.478 45.255 45.100 -0.538 0.000 0.632 95 G HN 0.736 nan 8.290 nan 0.000 0.533 96 A N -0.268 122.248 122.820 -0.507 0.000 1.940 96 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 96 A C 1.877 179.541 177.584 0.133 0.000 1.176 96 A CA 2.260 54.164 52.037 -0.221 0.000 0.631 96 A CB -0.441 18.345 19.000 -0.357 0.000 0.814 96 A HN 0.709 nan 8.150 nan 0.000 0.446 97 F N 0.018 120.000 119.950 0.053 0.000 2.776 97 F HA 0.119 4.646 4.527 0.000 0.000 0.300 97 F C 1.291 177.128 175.800 0.062 0.000 1.116 97 F CA -0.326 57.617 58.000 -0.095 0.000 1.375 97 F CB -0.578 37.966 39.000 -0.761 0.000 1.109 97 F HN 0.173 nan 8.300 nan 0.000 0.585 98 D N 0.189 120.788 120.400 0.333 0.000 2.221 98 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 98 D C 1.282 177.723 176.300 0.236 0.000 0.982 98 D CA 1.237 55.428 54.000 0.318 0.000 0.857 98 D CB -0.497 40.455 40.800 0.253 0.000 0.934 98 D HN 0.371 nan 8.370 nan 0.000 0.475 99 N N -0.503 118.313 118.700 0.194 0.000 2.336 99 N HA 0.114 4.854 4.740 -0.000 0.000 0.189 99 N C -0.055 175.539 175.510 0.140 0.000 1.113 99 N CA -0.169 52.972 53.050 0.151 0.000 0.858 99 N CB 0.450 39.013 38.487 0.127 0.000 0.970 99 N HN 0.068 nan 8.380 nan 0.000 0.471 100 L N 1.560 122.875 121.223 0.154 0.000 2.391 100 L HA 0.162 4.502 4.340 -0.000 0.000 0.249 100 L C 0.870 177.801 176.870 0.103 0.000 1.308 100 L CA -0.052 54.843 54.840 0.093 0.000 1.209 100 L CB 0.046 42.115 42.059 0.017 0.000 1.401 100 L HN -0.011 nan 8.230 nan 0.000 0.416 101 K N -0.193 120.266 120.400 0.099 0.000 2.444 101 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 101 K C 1.083 177.726 176.600 0.073 0.000 1.024 101 K CA 0.177 56.524 56.287 0.100 0.000 1.077 101 K CB 0.579 33.134 32.500 0.092 0.000 0.833 101 K HN 0.308 nan 8.250 nan 0.000 0.517 102 S N 0.524 116.257 115.700 0.055 0.000 2.559 102 S HA 0.114 4.584 4.470 -0.000 0.000 0.226 102 S C 0.279 174.902 174.600 0.037 0.000 1.000 102 S CA -0.532 57.693 58.200 0.041 0.000 0.948 102 S CB 0.219 63.437 63.200 0.030 0.000 0.870 102 S HN 0.122 nan 8.310 nan 0.000 0.497 103 L N 3.749 124.994 121.223 0.037 0.000 2.601 103 L HA 0.070 4.410 4.340 -0.000 0.000 0.277 103 L C 1.366 178.257 176.870 0.035 0.000 1.219 103 L CA 1.083 55.939 54.840 0.027 0.000 0.915 103 L CB 0.526 42.597 42.059 0.021 0.000 1.160 103 L HN 0.316 nan 8.230 nan 0.000 0.494 104 T N -0.622 113.954 114.554 0.037 0.000 2.964 104 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 104 T C 0.169 174.704 174.700 -0.275 0.000 0.982 104 T CA -0.086 61.986 62.100 -0.046 0.000 0.959 104 T CB -0.016 68.879 68.868 0.045 0.000 1.141 104 T HN 0.589 nan 8.240 nan 0.000 0.494 105 H N -0.099 118.900 119.070 -0.118 0.000 2.865 105 H HA 0.787 5.343 4.556 -0.000 0.000 0.362 105 H C -1.473 173.685 175.328 -0.283 0.000 1.114 105 H CA -0.788 55.068 56.048 -0.320 0.000 1.208 105 H CB 2.184 31.477 29.762 -0.782 0.000 1.727 105 H HN 0.280 nan 8.280 nan 0.000 0.534 106 I N 1.903 122.349 120.570 -0.205 0.000 2.722 106 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 106 I C -1.444 174.599 176.117 -0.124 0.000 1.161 106 I CA -0.695 60.543 61.300 -0.102 0.000 1.032 106 I CB 1.726 39.614 38.000 -0.186 0.000 1.244 106 I HN 0.554 nan 8.210 nan 0.000 0.421 107 W N 7.693 129.047 121.300 0.091 0.000 2.587 107 W HA 0.435 5.095 4.660 -0.000 0.000 0.324 107 W C -0.303 176.290 176.519 0.123 0.000 1.040 107 W CA -0.470 56.943 57.345 0.114 0.000 1.222 107 W CB 1.899 31.402 29.460 0.072 0.000 1.381 107 W HN 0.451 nan 8.180 nan 0.000 0.483 108 L N 3.319 124.753 121.223 0.352 0.000 2.948 108 L HA 0.078 4.418 4.340 -0.000 0.000 0.259 108 L C 1.158 178.301 176.870 0.455 0.000 1.136 108 L CA -0.005 55.101 54.840 0.444 0.000 0.959 108 L CB 0.159 42.459 42.059 0.402 0.000 1.370 108 L HN 0.310 nan 8.230 nan 0.000 0.552 109 L N -1.029 120.353 121.223 0.265 0.000 2.435 109 L HA 0.153 4.493 4.340 -0.000 0.000 0.258 109 L C 0.138 177.023 176.870 0.026 0.000 1.257 109 L CA -0.036 54.895 54.840 0.152 0.000 0.823 109 L CB -0.219 41.842 42.059 0.003 0.000 1.111 109 L HN 0.295 nan 8.230 nan 0.000 0.543 110 N N 0.167 118.850 118.700 -0.027 0.000 2.716 110 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 110 N C -1.118 174.295 175.510 -0.161 0.000 1.033 110 N CA 0.556 53.566 53.050 -0.067 0.000 0.727 110 N CB -1.238 37.224 38.487 -0.043 0.000 0.950 110 N HN 0.629 nan 8.380 nan 0.000 0.541 111 N N 0.072 118.571 118.700 -0.334 0.000 2.319 111 N HA 0.295 5.035 4.740 -0.000 0.000 0.305 111 N C -2.567 172.595 175.510 -0.580 0.000 1.103 111 N CA -1.305 51.351 53.050 -0.656 0.000 0.815 111 N CB 1.676 39.315 38.487 -1.414 0.000 1.288 111 N HN -0.068 nan 8.380 nan 0.000 0.493 112 P HA 0.110 nan 4.420 nan 0.000 0.226 112 P C -0.612 176.618 177.300 -0.118 0.000 1.783 112 P CA -0.262 62.725 63.100 -0.189 0.000 0.980 112 P CB -0.807 30.823 31.700 -0.115 0.000 1.967 113 W N 1.154 122.479 121.300 0.042 0.000 2.257 113 W HA 0.043 4.703 4.660 -0.000 0.000 0.337 113 W C 0.962 177.503 176.519 0.036 0.000 1.321 113 W CA -0.392 56.979 57.345 0.044 0.000 1.267 113 W CB 0.349 29.839 29.460 0.050 0.000 1.187 113 W HN 0.218 nan 8.180 nan 0.000 0.565 114 D N 3.337 123.915 120.400 0.297 0.000 2.493 114 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 114 D C 0.136 176.521 176.300 0.142 0.000 1.117 114 D CA -0.446 53.653 54.000 0.165 0.000 0.930 114 D CB 0.273 41.150 40.800 0.128 0.000 1.010 114 D HN 0.354 nan 8.370 nan 0.000 0.514 115 c N 2.443 121.117 118.600 0.123 0.000 2.539 115 c HA 0.223 4.793 4.570 -0.000 0.000 0.268 115 c C 2.467 176.594 174.090 0.062 0.000 1.395 115 c CA 0.460 56.842 56.329 0.087 0.000 1.757 115 c CB -1.023 41.535 42.510 0.079 0.000 1.851 115 c HN 0.727 nan 8.230 nan 0.000 0.545 116 A N -0.421 122.435 122.820 0.060 0.000 1.898 116 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 116 A C 1.393 179.003 177.584 0.044 0.000 1.181 116 A CA 1.233 53.298 52.037 0.046 0.000 0.620 116 A CB -0.802 18.222 19.000 0.041 0.000 0.819 116 A HN 0.655 nan 8.150 nan 0.000 0.442 117 c N 0.777 119.408 118.600 0.053 0.000 2.652 117 c HA 0.433 5.003 4.570 -0.000 0.000 0.412 117 c C 2.347 176.467 174.090 0.049 0.000 1.294 117 c CA 0.160 56.519 56.329 0.050 0.000 2.127 117 c CB 0.307 42.852 42.510 0.057 0.000 2.691 117 c HN 0.668 nan 8.230 nan 0.000 0.615 118 S N 1.709 117.434 115.700 0.040 0.000 2.527 118 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 118 S C 1.113 175.739 174.600 0.044 0.000 0.985 118 S CA 1.216 59.438 58.200 0.038 0.000 0.921 118 S CB -0.396 62.822 63.200 0.030 0.000 0.772 118 S HN 0.882 nan 8.310 nan 0.000 0.529 119 D N 1.264 121.693 120.400 0.049 0.000 2.384 119 D HA 0.005 4.645 4.640 -0.000 0.000 0.222 119 D C 1.347 177.689 176.300 0.070 0.000 0.976 119 D CA 0.313 54.346 54.000 0.055 0.000 0.915 119 D CB -0.184 40.648 40.800 0.053 0.000 0.896 119 D HN 0.463 nan 8.370 nan 0.000 0.523 120 I N 0.405 121.013 120.570 0.063 0.000 3.111 120 I HA -0.117 4.053 4.170 -0.000 0.000 0.272 120 I C 1.906 178.030 176.117 0.012 0.000 1.268 120 I CA 0.596 61.919 61.300 0.039 0.000 1.467 120 I CB 0.031 38.056 38.000 0.042 0.000 1.087 120 I HN -0.073 nan 8.210 nan 0.000 0.467 121 L N -1.158 120.090 121.223 0.042 0.000 2.109 121 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 121 L C 2.407 179.308 176.870 0.051 0.000 1.086 121 L CA 1.270 56.132 54.840 0.037 0.000 0.760 121 L CB -1.027 41.061 42.059 0.047 0.000 0.910 121 L HN 0.293 nan 8.230 nan 0.000 0.437 122 Y N 0.782 121.076 120.300 -0.009 0.000 2.097 122 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 122 Y C 2.411 178.330 175.900 0.032 0.000 1.152 122 Y CA 1.705 59.808 58.100 0.005 0.000 1.136 122 Y CB -0.361 38.073 38.460 -0.043 0.000 0.975 122 Y HN -0.005 nan 8.280 nan 0.000 0.498 123 L N -0.047 121.066 121.223 -0.182 0.000 2.013 123 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 123 L C 2.833 179.617 176.870 -0.142 0.000 1.073 123 L CA 2.364 57.058 54.840 -0.243 0.000 0.753 123 L CB -1.379 40.479 42.059 -0.336 0.000 0.890 123 L HN 0.450 nan 8.230 nan 0.000 0.432 124 S N -0.889 114.739 115.700 -0.119 0.000 2.382 124 S HA -0.260 4.210 4.470 -0.000 0.000 0.228 124 S C 2.309 176.870 174.600 -0.065 0.000 1.027 124 S CA 1.465 59.615 58.200 -0.083 0.000 0.991 124 S CB -0.354 62.812 63.200 -0.057 0.000 0.823 124 S HN 0.574 nan 8.310 nan 0.000 0.469 125 R N -1.184 119.275 120.500 -0.069 0.000 2.073 125 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 125 R C 2.195 178.458 176.300 -0.062 0.000 1.120 125 R CA 1.575 57.640 56.100 -0.059 0.000 0.967 125 R CB -0.730 29.553 30.300 -0.028 0.000 0.862 125 R HN 0.613 nan 8.270 nan 0.000 0.436 126 W N 1.203 122.337 121.300 -0.276 0.000 2.379 126 W HA -0.072 4.588 4.660 -0.000 0.000 0.307 126 W C 1.647 178.172 176.519 0.011 0.000 1.200 126 W CA 1.572 58.810 57.345 -0.178 0.000 1.297 126 W CB -0.126 29.058 29.460 -0.460 0.000 1.140 126 W HN 0.019 nan 8.180 nan 0.000 0.507 127 I N 0.066 120.695 120.570 0.098 0.000 2.099 127 I HA -0.396 3.774 4.170 -0.000 0.000 0.239 127 I C 2.530 178.528 176.117 -0.198 0.000 1.066 127 I CA 1.792 63.064 61.300 -0.045 0.000 1.324 127 I CB -1.288 36.732 38.000 0.034 0.000 1.037 127 I HN -0.156 nan 8.210 nan 0.000 0.401 128 S N 0.285 115.896 115.700 -0.148 0.000 2.389 128 S HA -0.325 4.145 4.470 -0.000 0.000 0.231 128 S C 1.849 176.304 174.600 -0.242 0.000 1.052 128 S CA 1.724 59.825 58.200 -0.166 0.000 1.053 128 S CB -0.504 62.624 63.200 -0.120 0.000 0.886 128 S HN 0.515 nan 8.310 nan 0.000 0.456 129 Q N -0.496 119.118 119.800 -0.311 0.000 2.451 129 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 129 Q C -0.211 175.273 176.000 -0.860 0.000 0.947 129 Q CA 0.564 56.085 55.803 -0.471 0.000 0.937 129 Q CB 0.182 28.678 28.738 -0.404 0.000 1.025 129 Q HN 0.647 nan 8.270 nan 0.000 0.511 130 H N -0.656 118.033 119.070 -0.636 0.000 2.439 130 H HA 0.118 4.674 4.556 -0.000 0.000 0.230 130 H C -1.778 173.258 175.328 -0.487 0.000 1.420 130 H CA -1.553 54.071 56.048 -0.707 0.000 1.305 130 H CB 0.755 29.659 29.762 -1.430 0.000 1.667 130 H HN 0.085 nan 8.280 nan 0.000 0.515 131 P HA -0.077 nan 4.420 nan 0.000 0.220 131 P C 1.267 178.419 177.300 -0.246 0.000 1.148 131 P CA 1.118 64.071 63.100 -0.245 0.000 0.803 131 P CB 0.426 32.000 31.700 -0.211 0.000 0.782 132 G N -0.707 107.951 108.800 -0.237 0.000 3.936 132 G HA2 0.319 4.279 3.960 -0.000 0.000 0.296 132 G HA3 0.319 4.279 3.960 -0.000 0.000 0.296 132 G C 0.906 175.649 174.900 -0.262 0.000 1.121 132 G CA -0.145 44.798 45.100 -0.262 0.000 0.899 132 G HN 0.171 nan 8.290 nan 0.000 0.542 133 L N -0.342 120.740 121.223 -0.236 0.000 2.672 133 L HA 0.255 4.595 4.340 -0.000 0.000 0.236 133 L C 0.178 177.002 176.870 -0.076 0.000 1.092 133 L CA 0.210 55.002 54.840 -0.081 0.000 0.887 133 L CB 0.774 42.837 42.059 0.007 0.000 1.168 133 L HN -0.057 nan 8.230 nan 0.000 0.502 134 V N 0.441 120.192 119.914 -0.271 0.000 2.427 134 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 134 V C -0.726 175.070 176.094 -0.498 0.000 1.034 134 V CA -0.256 61.919 62.300 -0.207 0.000 0.893 134 V CB 1.464 33.238 31.823 -0.083 0.000 0.982 134 V HN -0.062 nan 8.190 nan 0.000 0.452 135 F N 2.080 121.792 119.950 -0.397 0.000 2.540 135 F HA 0.749 5.276 4.527 -0.000 0.000 0.317 135 F C 0.835 176.511 175.800 -0.206 0.000 1.104 135 F CA -0.293 57.461 58.000 -0.411 0.000 0.913 135 F CB 2.170 40.681 39.000 -0.815 0.000 1.170 135 F HN 0.634 nan 8.300 nan 0.000 0.450 136 G N 0.659 109.544 108.800 0.141 0.000 2.641 136 G HA2 0.094 4.054 3.960 -0.000 0.000 0.239 136 G HA3 0.094 4.054 3.960 -0.000 0.000 0.239 136 G C -0.187 174.961 174.900 0.413 0.000 1.402 136 G CA -0.129 45.098 45.100 0.212 0.000 1.046 136 G HN 0.554 nan 8.290 nan 0.000 0.565 137 Y N -0.517 119.939 120.300 0.260 0.000 2.616 137 Y HA 0.229 4.779 4.550 0.000 0.000 0.296 137 Y C 2.031 178.044 175.900 0.187 0.000 1.154 137 Y CA 0.497 58.724 58.100 0.212 0.000 1.325 137 Y CB -0.009 38.528 38.460 0.129 0.000 1.007 137 Y HN 0.127 nan 8.280 nan 0.000 0.542 138 L N -1.537 119.897 121.223 0.352 0.000 2.920 138 L HA 0.138 4.478 4.340 -0.000 0.000 0.168 138 L C 0.629 177.661 176.870 0.270 0.000 1.141 138 L CA 0.152 55.141 54.840 0.249 0.000 0.859 138 L CB 0.045 42.205 42.059 0.169 0.000 1.398 138 L HN 0.025 nan 8.230 nan 0.000 0.517 139 N N -0.452 118.395 118.700 0.246 0.000 3.343 139 N HA 0.191 4.931 4.740 -0.000 0.000 0.330 139 N C -0.783 174.805 175.510 0.131 0.000 1.560 139 N CA -0.683 52.528 53.050 0.268 0.000 0.752 139 N CB 1.122 39.699 38.487 0.150 0.000 1.863 139 N HN 0.020 nan 8.380 nan 0.000 0.636 140 L N 0.127 121.260 121.223 -0.151 0.000 2.578 140 L HA 0.072 4.412 4.340 -0.000 0.000 0.279 140 L C -0.757 175.893 176.870 -0.367 0.000 1.227 140 L CA 1.012 55.413 54.840 -0.731 0.000 0.900 140 L CB -0.111 41.564 42.059 -0.639 0.000 1.144 140 L HN 0.742 nan 8.230 nan 0.000 0.496 141 D N 5.978 126.154 120.400 -0.374 0.000 2.362 141 D HA 0.169 4.809 4.640 -0.000 0.000 0.228 141 D C -2.092 174.109 176.300 -0.164 0.000 1.326 141 D CA -0.884 53.003 54.000 -0.187 0.000 0.927 141 D CB 1.263 42.016 40.800 -0.078 0.000 1.501 141 D HN 0.147 nan 8.370 nan 0.000 0.519 142 P HA -0.030 nan 4.420 nan 0.000 0.222 142 P C 0.405 177.664 177.300 -0.068 0.000 1.147 142 P CA 0.634 63.660 63.100 -0.124 0.000 0.790 142 P CB 0.510 32.124 31.700 -0.143 0.000 0.780 143 D N -0.521 119.847 120.400 -0.053 0.000 2.349 143 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 143 D C 1.845 178.154 176.300 0.015 0.000 1.029 143 D CA 0.594 54.583 54.000 -0.018 0.000 0.879 143 D CB -0.128 40.662 40.800 -0.016 0.000 0.906 143 D HN 0.283 nan 8.370 nan 0.000 0.528 144 S N -0.342 115.369 115.700 0.018 0.000 2.470 144 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 144 S C 1.303 175.972 174.600 0.116 0.000 1.006 144 S CA -0.213 58.021 58.200 0.056 0.000 0.934 144 S CB 0.092 63.318 63.200 0.044 0.000 0.778 144 S HN 0.136 nan 8.310 nan 0.000 0.517 145 A N 3.180 126.075 122.820 0.124 0.000 2.444 145 A HA 0.544 4.864 4.320 -0.000 0.000 0.287 145 A C 0.161 177.860 177.584 0.192 0.000 1.195 145 A CA -0.468 51.699 52.037 0.217 0.000 0.858 145 A CB 0.027 19.033 19.000 0.009 0.000 1.117 145 A HN 0.302 nan 8.150 nan 0.000 0.521 146 R N 1.566 122.258 120.500 0.321 0.000 2.637 146 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 146 R C -0.768 175.710 176.300 0.296 0.000 0.963 146 R CA -0.731 55.505 56.100 0.226 0.000 0.901 146 R CB 1.032 31.423 30.300 0.153 0.000 1.160 146 R HN 0.699 nan 8.270 nan 0.000 0.457 147 c N 2.260 120.978 118.600 0.196 0.000 2.648 147 c HA 0.096 4.666 4.570 -0.000 0.000 0.419 147 c C 1.319 175.491 174.090 0.138 0.000 1.352 147 c CA -0.428 56.011 56.329 0.182 0.000 1.816 147 c CB -0.549 42.031 42.510 0.116 0.000 2.598 147 c HN 0.783 nan 8.230 nan 0.000 0.598 148 S N 2.949 118.726 115.700 0.130 0.000 2.549 148 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 148 S C 1.036 175.673 174.600 0.062 0.000 1.320 148 S CA 0.192 58.435 58.200 0.073 0.000 1.058 148 S CB 0.748 63.975 63.200 0.045 0.000 0.882 148 S HN 1.921 nan 8.310 nan 0.000 0.498 149 G N 2.706 111.534 108.800 0.047 0.000 4.165 149 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.211 149 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.211 149 G C 1.146 176.070 174.900 0.041 0.000 1.469 149 G CA 0.974 46.098 45.100 0.040 0.000 0.964 149 G HN 1.685 nan 8.290 nan 0.000 0.613 150 T N -1.241 113.341 114.554 0.047 0.000 2.985 150 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 150 T C 1.272 176.000 174.700 0.046 0.000 1.076 150 T CA 1.442 63.568 62.100 0.043 0.000 1.135 150 T CB -0.209 68.685 68.868 0.044 0.000 0.890 150 T HN 1.585 nan 8.240 nan 0.000 0.480 151 N N 1.527 120.262 118.700 0.059 0.000 2.708 151 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 151 N C -0.080 175.465 175.510 0.059 0.000 1.123 151 N CA 1.139 54.227 53.050 0.064 0.000 0.739 151 N CB -1.728 36.791 38.487 0.054 0.000 1.113 151 N HN 0.900 nan 8.380 nan 0.000 0.561 152 T N -2.906 111.681 114.554 0.055 0.000 2.874 152 T HA 0.586 4.936 4.350 -0.000 0.000 0.281 152 T C -2.655 172.075 174.700 0.051 0.000 0.994 152 T CA -1.554 60.573 62.100 0.044 0.000 1.015 152 T CB 1.645 70.532 68.868 0.032 0.000 1.028 152 T HN -0.058 nan 8.240 nan 0.000 0.523 153 P HA 0.258 nan 4.420 nan 0.000 0.282 153 P C 1.148 178.452 177.300 0.007 0.000 1.262 153 P CA -0.518 62.597 63.100 0.025 0.000 0.773 153 P CB 0.696 32.399 31.700 0.005 0.000 0.879 154 V N 4.261 124.171 119.914 -0.006 0.000 2.439 154 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 154 V C 2.397 178.452 176.094 -0.066 0.000 1.074 154 V CA 2.301 64.567 62.300 -0.057 0.000 1.076 154 V CB -1.117 30.584 31.823 -0.202 0.000 0.664 154 V HN 0.671 nan 8.190 nan 0.000 0.461 155 R N 0.951 121.415 120.500 -0.060 0.000 2.236 155 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 155 R C 1.837 178.110 176.300 -0.046 0.000 1.036 155 R CA 1.257 57.321 56.100 -0.060 0.000 1.001 155 R CB -0.347 29.914 30.300 -0.064 0.000 0.896 155 R HN 0.410 nan 8.270 nan 0.000 0.464 156 A N 1.358 124.159 122.820 -0.031 0.000 2.218 156 A HA 0.223 4.543 4.320 -0.000 0.000 0.209 156 A C 0.649 178.224 177.584 -0.016 0.000 1.168 156 A CA -0.169 51.855 52.037 -0.023 0.000 0.804 156 A CB 0.326 19.317 19.000 -0.014 0.000 0.834 156 A HN 0.104 nan 8.150 nan 0.000 0.482 157 V N 2.149 122.054 119.914 -0.016 0.000 2.508 157 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 157 V C 0.771 176.860 176.094 -0.009 0.000 1.041 157 V CA 0.498 62.794 62.300 -0.006 0.000 1.016 157 V CB 0.549 32.371 31.823 -0.002 0.000 0.984 157 V HN 0.587 nan 8.190 nan 0.000 0.478 158 T N 0.355 114.908 114.554 -0.002 0.000 2.910 158 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 158 T C 0.821 175.525 174.700 0.007 0.000 1.050 158 T CA -0.692 61.407 62.100 -0.001 0.000 1.011 158 T CB 1.820 70.686 68.868 -0.003 0.000 1.195 158 T HN 0.550 nan 8.240 nan 0.000 0.540 159 E N 0.624 120.829 120.200 0.008 0.000 2.045 159 E HA -0.259 4.091 4.350 -0.000 0.000 0.212 159 E C 2.394 179.001 176.600 0.012 0.000 1.039 159 E CA 1.676 58.083 56.400 0.012 0.000 0.860 159 E CB -0.658 29.049 29.700 0.011 0.000 0.776 159 E HN 0.815 nan 8.360 nan 0.000 0.467 160 A N 0.593 123.418 122.820 0.009 0.000 2.204 160 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 160 A C 1.947 179.537 177.584 0.010 0.000 1.165 160 A CA 1.763 53.805 52.037 0.008 0.000 0.671 160 A CB -0.261 18.743 19.000 0.006 0.000 0.792 160 A HN 0.174 nan 8.150 nan 0.000 0.473 161 S N -1.010 114.698 115.700 0.012 0.000 2.554 161 S HA 0.178 4.648 4.470 -0.000 0.000 0.226 161 S C 0.586 175.198 174.600 0.020 0.000 0.980 161 S CA 0.264 58.473 58.200 0.015 0.000 0.939 161 S CB 0.045 63.254 63.200 0.015 0.000 0.832 161 S HN 0.801 nan 8.310 nan 0.000 0.486 162 T N -1.035 113.531 114.554 0.020 0.000 2.932 162 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 162 T C -0.546 174.167 174.700 0.021 0.000 1.039 162 T CA -0.724 61.391 62.100 0.024 0.000 1.024 162 T CB 2.063 70.947 68.868 0.026 0.000 1.090 162 T HN -0.101 nan 8.240 nan 0.000 0.496 163 S N 0.916 116.629 115.700 0.023 0.000 2.536 163 S HA 0.583 5.053 4.470 -0.000 0.000 0.271 163 S C -2.365 172.248 174.600 0.021 0.000 1.134 163 S CA -1.411 56.801 58.200 0.020 0.000 0.897 163 S CB 1.855 65.065 63.200 0.017 0.000 1.094 163 S HN 0.582 nan 8.310 nan 0.000 0.473 164 P HA -0.014 nan 4.420 nan 0.000 0.230 164 P C 1.274 178.584 177.300 0.016 0.000 1.158 164 P CA 0.682 63.793 63.100 0.017 0.000 0.769 164 P CB -0.035 31.673 31.700 0.014 0.000 0.807 165 S N -0.414 115.295 115.700 0.015 0.000 2.428 165 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 165 S C 1.568 176.178 174.600 0.016 0.000 1.014 165 S CA 0.861 59.069 58.200 0.014 0.000 0.957 165 S CB -0.717 62.490 63.200 0.012 0.000 0.784 165 S HN 0.063 nan 8.310 nan 0.000 0.499 166 K N 0.493 120.905 120.400 0.020 0.000 2.469 166 K HA 0.338 4.658 4.320 -0.000 0.000 0.201 166 K C -0.315 176.301 176.600 0.027 0.000 1.028 166 K CA -0.239 56.062 56.287 0.023 0.000 1.170 166 K CB -0.150 32.366 32.500 0.026 0.000 0.874 166 K HN 0.426 nan 8.250 nan 0.000 0.507 167 c N 0.000 118.615 118.600 0.025 0.000 2.653 167 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 167 c CA 0.000 56.345 56.329 0.027 0.000 1.963 167 c CB 0.000 42.526 42.510 0.027 0.000 2.134 167 c HN 0.000 nan 8.230 nan 0.000 0.568