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 1dyo_1_A DATA FIRST_RESID 5 DATA SEQUENCE PDAGYYYHDT FEGSVGQWTA RGPAEVLLSG RTAYKGSESL LVRNRTAAWN DATA SEQUENCE GAQRALNPRT FVPGNTYCFS VVASFIEGAS STTFCXKLQY VDGSGTQRYD DATA SEQUENCE TIDXKTVGPN QWVHLYNPQY RIPSDATDXY VYVETADDTI NFYIDEAIGA DATA SEQUENCE VAGTVI 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.236 177.300 -0.106 0.000 1.155 5 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 5 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 6 D N -2.661 117.646 120.400 -0.155 0.000 3.753 6 D HA 0.444 5.084 4.640 -0.000 0.000 0.106 6 D C -0.641 175.539 176.300 -0.200 0.000 1.667 6 D CA 0.257 54.168 54.000 -0.149 0.000 0.757 6 D CB -0.905 39.797 40.800 -0.163 0.000 3.086 6 D HN 0.367 nan 8.370 nan 0.000 0.259 7 A N -0.371 122.250 122.820 -0.331 0.000 2.564 7 A HA 0.649 4.969 4.320 -0.000 0.000 0.279 7 A C 1.161 178.454 177.584 -0.486 0.000 1.232 7 A CA 1.081 52.867 52.037 -0.418 0.000 0.950 7 A CB 0.350 19.002 19.000 -0.581 0.000 1.138 7 A HN 1.113 nan 8.150 nan 0.000 0.526 8 G N -1.475 107.119 108.800 -0.343 0.000 2.163 8 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 8 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 8 G C -0.284 174.527 174.900 -0.149 0.000 0.991 8 G CA -0.072 44.896 45.100 -0.219 0.000 0.653 8 G HN 0.300 nan 8.290 nan 0.000 0.518 9 Y N -0.131 120.021 120.300 -0.248 0.000 2.308 9 Y HA 0.640 5.190 4.550 -0.000 0.000 0.329 9 Y C 1.271 177.043 175.900 -0.213 0.000 1.111 9 Y CA -1.524 56.446 58.100 -0.217 0.000 1.179 9 Y CB 0.728 39.122 38.460 -0.110 0.000 1.201 9 Y HN 0.097 nan 8.280 nan 0.000 0.483 10 Y N 0.982 121.353 120.300 0.118 0.000 2.436 10 Y HA 0.025 4.575 4.550 -0.000 0.000 0.288 10 Y C -0.033 176.029 175.900 0.270 0.000 1.112 10 Y CA 0.237 58.401 58.100 0.106 0.000 1.220 10 Y CB 0.119 38.548 38.460 -0.051 0.000 1.073 10 Y HN 0.538 nan 8.280 nan 0.000 0.552 11 Y N -2.375 118.157 120.300 0.387 0.000 2.534 11 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 11 Y C -1.103 174.988 175.900 0.319 0.000 1.031 11 Y CA -2.155 56.141 58.100 0.326 0.000 1.022 11 Y CB 1.005 39.654 38.460 0.314 0.000 1.292 11 Y HN 0.033 nan 8.280 nan 0.000 0.459 12 H N 2.838 122.108 119.070 0.333 0.000 3.059 12 H HA 0.254 4.809 4.556 -0.000 0.000 0.302 12 H C -1.775 173.644 175.328 0.153 0.000 1.264 12 H CA -0.646 55.505 56.048 0.173 0.000 1.615 12 H CB 0.750 30.625 29.762 0.188 0.000 1.795 12 H HN 0.908 nan 8.280 nan 0.000 0.556 13 D N 3.758 124.306 120.400 0.245 0.000 2.347 13 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 13 D C 0.728 176.839 176.300 -0.315 0.000 1.149 13 D CA 0.059 53.935 54.000 -0.205 0.000 0.850 13 D CB 2.357 42.953 40.800 -0.340 0.000 1.061 13 D HN 0.552 nan 8.370 nan 0.000 0.487 14 T N 1.409 115.696 114.554 -0.444 0.000 3.010 14 T HA -0.019 4.331 4.350 -0.000 0.000 0.252 14 T C 0.469 175.113 174.700 -0.092 0.000 1.047 14 T CA 0.155 62.108 62.100 -0.246 0.000 1.140 14 T CB 0.049 68.733 68.868 -0.308 0.000 0.885 14 T HN 0.487 nan 8.240 nan 0.000 0.464 15 F N 0.709 120.652 119.950 -0.011 0.000 2.795 15 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 15 F C 0.052 175.859 175.800 0.012 0.000 0.699 15 F CA -0.147 57.859 58.000 0.010 0.000 1.384 15 F CB -1.790 37.212 39.000 0.004 0.000 1.672 15 F HN 0.137 nan 8.300 nan 0.000 0.345 16 E N 1.362 121.598 120.200 0.059 0.000 1.852 16 E HA 0.446 4.796 4.350 -0.000 0.000 0.276 16 E C 1.390 178.014 176.600 0.041 0.000 1.163 16 E CA 0.780 57.207 56.400 0.045 0.000 1.117 16 E CB -0.098 29.601 29.700 -0.002 0.000 1.124 16 E HN 0.589 nan 8.360 nan 0.000 0.458 17 G N 1.323 110.166 108.800 0.071 0.000 2.132 17 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.234 17 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.234 17 G C 0.216 175.155 174.900 0.065 0.000 0.989 17 G CA 0.331 45.467 45.100 0.060 0.000 0.676 17 G HN 0.574 nan 8.290 nan 0.000 0.522 18 S N -1.985 113.770 115.700 0.091 0.000 2.583 18 S HA 0.435 4.905 4.470 -0.000 0.000 0.294 18 S C 0.972 175.667 174.600 0.158 0.000 1.121 18 S CA 0.554 58.812 58.200 0.097 0.000 0.910 18 S CB 1.077 64.302 63.200 0.042 0.000 1.102 18 S HN 1.648 nan 8.310 nan 0.000 0.451 19 V N 2.811 122.875 119.914 0.250 0.000 3.041 19 V HA 0.491 4.611 4.120 -0.000 0.000 0.260 19 V C 1.755 178.085 176.094 0.393 0.000 1.105 19 V CA 1.582 64.151 62.300 0.448 0.000 1.125 19 V CB -1.767 30.273 31.823 0.362 0.000 0.730 19 V HN 2.032 nan 8.190 nan 0.000 0.479 20 G N 0.826 109.733 108.800 0.178 0.000 2.550 20 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.277 20 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.277 20 G C 0.339 175.316 174.900 0.127 0.000 1.190 20 G CA 0.556 45.736 45.100 0.134 0.000 0.971 20 G HN 0.476 nan 8.290 nan 0.000 0.559 21 Q N -0.014 119.790 119.800 0.005 0.000 2.280 21 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 21 Q C 0.337 176.236 176.000 -0.168 0.000 0.903 21 Q CA 0.058 55.787 55.803 -0.124 0.000 0.948 21 Q CB 0.227 28.814 28.738 -0.252 0.000 1.058 21 Q HN 0.473 nan 8.270 nan 0.000 0.493 22 W N 2.179 123.550 121.300 0.120 0.000 2.253 22 W HA 0.167 4.827 4.660 -0.000 0.000 0.322 22 W C 1.012 177.600 176.519 0.114 0.000 1.342 22 W CA 0.263 57.703 57.345 0.157 0.000 1.218 22 W CB 0.639 30.277 29.460 0.295 0.000 1.205 22 W HN -0.102 nan 8.180 nan 0.000 0.551 23 T N -0.128 114.585 114.554 0.265 0.000 2.838 23 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 23 T C -0.354 174.432 174.700 0.143 0.000 1.113 23 T CA -1.212 60.984 62.100 0.161 0.000 1.008 23 T CB 1.286 70.208 68.868 0.091 0.000 1.259 23 T HN 0.549 nan 8.240 nan 0.000 0.520 24 A N 0.867 123.726 122.820 0.064 0.000 2.371 24 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 24 A C 0.324 177.906 177.584 -0.004 0.000 1.089 24 A CA -0.679 51.367 52.037 0.016 0.000 0.794 24 A CB 0.156 19.140 19.000 -0.026 0.000 1.029 24 A HN 0.918 nan 8.150 nan 0.000 0.488 25 R N 1.795 122.287 120.500 -0.013 0.000 2.310 25 R HA 0.528 4.868 4.340 -0.000 0.000 0.324 25 R C 0.485 176.760 176.300 -0.042 0.000 0.955 25 R CA 0.788 56.869 56.100 -0.031 0.000 0.830 25 R CB 0.485 30.768 30.300 -0.029 0.000 1.154 25 R HN 1.968 nan 8.270 nan 0.000 0.458 26 G N 4.744 113.570 108.800 0.043 0.000 2.660 26 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 26 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 26 G C -1.969 172.875 174.900 -0.094 0.000 1.345 26 G CA -0.327 44.755 45.100 -0.030 0.000 0.877 26 G HN 0.534 nan 8.290 nan 0.000 0.549 27 P HA 0.360 nan 4.420 nan 0.000 0.253 27 P C 1.145 178.371 177.300 -0.124 0.000 1.260 27 P CA 1.182 64.223 63.100 -0.098 0.000 0.800 27 P CB -0.136 31.512 31.700 -0.085 0.000 1.162 28 A N 0.647 123.367 122.820 -0.167 0.000 2.275 28 A HA 0.159 4.479 4.320 -0.000 0.000 0.276 28 A C 0.321 177.836 177.584 -0.114 0.000 1.232 28 A CA 0.151 52.093 52.037 -0.158 0.000 0.814 28 A CB -0.074 18.814 19.000 -0.187 0.000 1.145 28 A HN 0.194 nan 8.150 nan 0.000 0.508 29 E N -1.751 118.373 120.200 -0.126 0.000 2.343 29 E HA 0.503 4.853 4.350 -0.000 0.000 0.278 29 E C -1.682 174.844 176.600 -0.123 0.000 0.910 29 E CA -0.687 55.655 56.400 -0.096 0.000 0.757 29 E CB 2.076 31.727 29.700 -0.081 0.000 1.218 29 E HN 0.886 nan 8.360 nan 0.000 0.435 30 V N 1.352 121.218 119.914 -0.079 0.000 2.735 30 V HA 0.853 4.973 4.120 -0.000 0.000 0.310 30 V C -1.388 174.680 176.094 -0.043 0.000 1.061 30 V CA -0.699 61.547 62.300 -0.090 0.000 0.913 30 V CB 1.288 33.086 31.823 -0.041 0.000 1.005 30 V HN 0.523 nan 8.190 nan 0.000 0.428 31 L N 2.657 123.842 121.223 -0.062 0.000 2.710 31 L HA 0.712 5.052 4.340 -0.000 0.000 0.260 31 L C -0.826 176.038 176.870 -0.009 0.000 0.993 31 L CA -1.210 53.624 54.840 -0.010 0.000 0.877 31 L CB 0.661 42.718 42.059 -0.004 0.000 1.461 31 L HN 0.635 nan 8.230 nan 0.000 0.413 32 L N 1.071 122.323 121.223 0.048 0.000 2.426 32 L HA 0.676 5.015 4.340 -0.000 0.000 0.271 32 L C 0.794 177.707 176.870 0.073 0.000 1.169 32 L CA 0.857 55.743 54.840 0.076 0.000 0.836 32 L CB 1.032 43.162 42.059 0.118 0.000 1.112 32 L HN 0.848 nan 8.230 nan 0.000 0.465 33 S N 0.477 116.237 115.700 0.100 0.000 2.546 33 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 33 S C 0.360 175.023 174.600 0.104 0.000 1.121 33 S CA -0.137 58.137 58.200 0.124 0.000 0.887 33 S CB 1.652 64.994 63.200 0.237 0.000 1.094 33 S HN 0.735 nan 8.310 nan 0.000 0.474 34 G N 2.248 111.093 108.800 0.074 0.000 3.324 34 G HA2 0.126 4.086 3.960 -0.000 0.000 0.251 34 G HA3 0.126 4.086 3.960 -0.000 0.000 0.251 34 G C 0.955 175.869 174.900 0.023 0.000 1.072 34 G CA -0.280 44.849 45.100 0.049 0.000 0.787 34 G HN 0.701 nan 8.290 nan 0.000 0.537 35 R N -0.240 120.268 120.500 0.014 0.000 2.115 35 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 35 R C 0.600 176.834 176.300 -0.110 0.000 1.111 35 R CA 1.578 57.656 56.100 -0.037 0.000 0.976 35 R CB 0.089 30.378 30.300 -0.019 0.000 0.870 35 R HN 0.255 nan 8.270 nan 0.000 0.445 36 T N -1.829 112.634 114.554 -0.152 0.000 2.821 36 T HA 0.670 5.019 4.350 -0.000 0.000 0.306 36 T C -2.184 172.586 174.700 0.116 0.000 1.313 36 T CA -0.202 61.843 62.100 -0.092 0.000 1.012 36 T CB 1.900 70.565 68.868 -0.339 0.000 1.298 36 T HN 0.249 nan 8.240 nan 0.000 0.502 37 A N 1.463 124.473 122.820 0.317 0.000 2.599 37 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 37 A C -0.995 176.597 177.584 0.012 0.000 1.055 37 A CA -0.479 51.682 52.037 0.208 0.000 0.683 37 A CB 0.722 19.756 19.000 0.057 0.000 1.278 37 A HN 1.006 nan 8.150 nan 0.000 0.412 38 Y N 0.957 120.826 120.300 -0.719 0.000 2.389 38 Y HA 0.424 4.974 4.550 -0.000 0.000 0.292 38 Y C 0.506 176.130 175.900 -0.461 0.000 1.117 38 Y CA 1.433 58.886 58.100 -1.078 0.000 1.195 38 Y CB 0.261 37.751 38.460 -1.618 0.000 1.076 38 Y HN 0.566 nan 8.280 nan 0.000 0.548 39 K N -0.441 119.746 120.400 -0.356 0.000 2.477 39 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 39 K C 0.066 176.586 176.600 -0.133 0.000 0.952 39 K CA -0.301 55.810 56.287 -0.292 0.000 0.826 39 K CB 2.151 34.502 32.500 -0.248 0.000 1.331 39 K HN 0.326 nan 8.250 nan 0.000 0.437 40 G N 0.840 109.578 108.800 -0.103 0.000 2.575 40 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 40 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 40 G C 0.389 175.272 174.900 -0.029 0.000 1.264 40 G CA 0.484 45.553 45.100 -0.051 0.000 0.935 40 G HN 0.769 nan 8.290 nan 0.000 0.568 41 S N -0.574 115.126 115.700 -0.000 0.000 2.603 41 S HA 0.459 4.929 4.470 -0.000 0.000 0.232 41 S C 0.405 175.029 174.600 0.039 0.000 1.016 41 S CA 0.885 59.093 58.200 0.013 0.000 0.976 41 S CB 0.528 63.734 63.200 0.011 0.000 0.921 41 S HN 0.740 nan 8.310 nan 0.000 0.516 42 E N 1.301 121.537 120.200 0.061 0.000 2.378 42 E HA 0.693 5.043 4.350 -0.000 0.000 0.265 42 E C -0.805 175.874 176.600 0.132 0.000 0.932 42 E CA -0.565 55.895 56.400 0.099 0.000 0.795 42 E CB 2.148 31.923 29.700 0.126 0.000 1.296 42 E HN 0.376 nan 8.360 nan 0.000 0.438 43 S N -0.285 115.500 115.700 0.142 0.000 2.688 43 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 43 S C -1.395 173.168 174.600 -0.063 0.000 1.175 43 S CA -0.903 57.361 58.200 0.108 0.000 0.818 43 S CB 0.999 64.341 63.200 0.237 0.000 1.157 43 S HN 0.300 nan 8.310 nan 0.000 0.482 44 L N 1.870 122.828 121.223 -0.442 0.000 2.257 44 L HA 0.665 5.005 4.340 -0.000 0.000 0.290 44 L C -0.744 175.966 176.870 -0.267 0.000 1.044 44 L CA -0.684 53.815 54.840 -0.568 0.000 0.810 44 L CB 0.887 42.156 42.059 -1.318 0.000 1.193 44 L HN 0.779 nan 8.230 nan 0.000 0.425 45 L N 6.513 127.624 121.223 -0.187 0.000 2.350 45 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 45 L C -0.918 175.694 176.870 -0.429 0.000 1.099 45 L CA 0.043 54.672 54.840 -0.353 0.000 0.808 45 L CB 1.485 43.400 42.059 -0.239 0.000 1.149 45 L HN 0.395 nan 8.230 nan 0.000 0.442 46 V N 5.988 125.518 119.914 -0.640 0.000 2.407 46 V HA 0.694 4.814 4.120 -0.000 0.000 0.291 46 V C -0.075 175.683 176.094 -0.560 0.000 1.018 46 V CA -0.597 61.307 62.300 -0.659 0.000 0.842 46 V CB 1.049 32.165 31.823 -1.179 0.000 0.996 46 V HN 1.003 nan 8.190 nan 0.000 0.426 47 R N 2.332 122.621 120.500 -0.351 0.000 2.962 47 R HA 0.599 4.939 4.340 -0.000 0.000 0.256 47 R C 0.161 176.347 176.300 -0.190 0.000 1.199 47 R CA -0.643 55.306 56.100 -0.252 0.000 1.012 47 R CB 0.863 31.046 30.300 -0.196 0.000 1.289 47 R HN 0.444 nan 8.270 nan 0.000 0.462 48 N N -0.324 118.289 118.700 -0.146 0.000 2.741 48 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 48 N C -0.997 174.421 175.510 -0.154 0.000 1.112 48 N CA 0.710 53.683 53.050 -0.128 0.000 0.750 48 N CB -0.748 37.672 38.487 -0.111 0.000 1.119 48 N HN 0.419 nan 8.380 nan 0.000 0.561 49 R N 0.570 120.967 120.500 -0.171 0.000 2.537 49 R HA 0.111 4.451 4.340 -0.000 0.000 0.280 49 R C 1.446 177.626 176.300 -0.200 0.000 1.058 49 R CA 0.944 56.918 56.100 -0.209 0.000 1.057 49 R CB 0.281 30.476 30.300 -0.175 0.000 0.973 49 R HN 0.223 nan 8.270 nan 0.000 0.438 50 T N -1.974 112.427 114.554 -0.256 0.000 3.091 50 T HA 0.469 4.819 4.350 -0.000 0.000 0.277 50 T C 0.126 174.693 174.700 -0.222 0.000 0.996 50 T CA -0.245 61.739 62.100 -0.193 0.000 0.897 50 T CB 0.733 69.513 68.868 -0.147 0.000 1.109 50 T HN 0.599 nan 8.240 nan 0.000 0.534 51 A N 0.062 122.667 122.820 -0.358 0.000 2.589 51 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 51 A C 1.088 178.440 177.584 -0.386 0.000 1.062 51 A CA -0.355 51.463 52.037 -0.364 0.000 0.686 51 A CB 0.510 19.265 19.000 -0.408 0.000 1.282 51 A HN 0.381 nan 8.150 nan 0.000 0.404 52 A N 1.169 123.888 122.820 -0.168 0.000 1.978 52 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 52 A C 1.685 179.245 177.584 -0.039 0.000 1.170 52 A CA 1.987 53.970 52.037 -0.089 0.000 0.636 52 A CB -0.823 18.160 19.000 -0.029 0.000 0.810 52 A HN 1.573 nan 8.150 nan 0.000 0.448 53 W N 0.501 121.785 121.300 -0.028 0.000 2.525 53 W HA 0.029 4.689 4.660 -0.000 0.000 0.259 53 W C -0.032 176.477 176.519 -0.017 0.000 1.253 53 W CA 0.133 57.459 57.345 -0.032 0.000 1.262 53 W CB -1.245 28.138 29.460 -0.128 0.000 1.122 53 W HN 0.283 nan 8.180 nan 0.000 0.607 54 N N 1.035 119.385 118.700 -0.582 0.000 2.453 54 N HA 0.375 5.115 4.740 -0.000 0.000 0.253 54 N C 0.503 175.976 175.510 -0.063 0.000 1.252 54 N CA 0.824 53.585 53.050 -0.483 0.000 0.917 54 N CB 0.808 38.946 38.487 -0.581 0.000 1.117 54 N HN 0.158 nan 8.380 nan 0.000 0.442 55 G N -0.661 108.139 108.800 -0.000 0.000 2.435 55 G HA2 0.480 4.440 3.960 -0.000 0.000 0.228 55 G HA3 0.480 4.440 3.960 -0.000 0.000 0.228 55 G C -2.052 172.918 174.900 0.115 0.000 1.198 55 G CA -0.247 44.953 45.100 0.166 0.000 0.948 55 G HN 0.700 nan 8.290 nan 0.000 0.487 56 A N -0.163 122.816 122.820 0.266 0.000 2.342 56 A HA 0.831 5.150 4.320 -0.000 0.000 0.323 56 A C -0.224 177.688 177.584 0.547 0.000 1.125 56 A CA 0.075 52.308 52.037 0.326 0.000 0.785 56 A CB 1.376 20.519 19.000 0.238 0.000 1.221 56 A HN 1.199 nan 8.150 nan 0.000 0.463 57 Q N 1.414 121.505 119.800 0.485 0.000 2.456 57 Q HA 0.764 5.104 4.340 -0.000 0.000 0.283 57 Q C -1.139 174.809 176.000 -0.087 0.000 1.084 57 Q CA -0.995 54.994 55.803 0.310 0.000 0.801 57 Q CB 2.022 30.830 28.738 0.117 0.000 1.434 57 Q HN 0.697 nan 8.270 nan 0.000 0.419 58 R N 0.915 121.174 120.500 -0.402 0.000 2.538 58 R HA 0.627 4.967 4.340 -0.000 0.000 0.292 58 R C -1.261 174.853 176.300 -0.311 0.000 1.008 58 R CA -0.312 55.394 56.100 -0.657 0.000 0.896 58 R CB 2.113 31.424 30.300 -1.647 0.000 1.187 58 R HN 0.866 nan 8.270 nan 0.000 0.440 59 A N 5.278 127.913 122.820 -0.308 0.000 2.498 59 A HA 0.279 4.599 4.320 -0.000 0.000 0.239 59 A C -0.265 177.055 177.584 -0.440 0.000 1.068 59 A CA 0.025 51.672 52.037 -0.650 0.000 0.766 59 A CB 0.182 18.832 19.000 -0.584 0.000 1.003 59 A HN 0.661 nan 8.150 nan 0.000 0.497 60 L N 2.571 123.561 121.223 -0.388 0.000 2.296 60 L HA 0.301 4.641 4.340 -0.000 0.000 0.286 60 L C 0.305 177.131 176.870 -0.073 0.000 1.023 60 L CA -0.904 53.806 54.840 -0.217 0.000 0.812 60 L CB 1.206 43.079 42.059 -0.310 0.000 1.223 60 L HN 0.751 nan 8.230 nan 0.000 0.421 61 N N 5.320 124.062 118.700 0.071 0.000 2.420 61 N HA 0.144 4.884 4.740 -0.000 0.000 0.262 61 N C -1.657 173.889 175.510 0.060 0.000 1.144 61 N CA -1.887 51.185 53.050 0.036 0.000 0.952 61 N CB 1.325 39.826 38.487 0.024 0.000 1.081 61 N HN 0.309 nan 8.380 nan 0.000 0.480 62 P HA -0.100 nan 4.420 nan 0.000 0.225 62 P C 0.765 178.059 177.300 -0.011 0.000 1.148 62 P CA 1.072 64.184 63.100 0.019 0.000 0.779 62 P CB 0.406 32.109 31.700 0.005 0.000 0.780 63 R N -0.825 119.653 120.500 -0.036 0.000 2.115 63 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 63 R C 1.960 178.179 176.300 -0.135 0.000 1.100 63 R CA 1.637 57.701 56.100 -0.060 0.000 0.980 63 R CB -0.625 29.645 30.300 -0.049 0.000 0.875 63 R HN 0.215 nan 8.270 nan 0.000 0.445 64 T N -0.697 113.720 114.554 -0.228 0.000 3.042 64 T HA 0.124 4.474 4.350 -0.000 0.000 0.245 64 T C 0.033 174.213 174.700 -0.867 0.000 1.029 64 T CA 0.497 62.247 62.100 -0.583 0.000 1.120 64 T CB 0.210 68.657 68.868 -0.700 0.000 0.917 64 T HN -0.066 nan 8.240 nan 0.000 0.467 65 F N 2.952 122.668 119.950 -0.391 0.000 2.318 65 F HA 0.434 4.961 4.527 -0.000 0.000 0.356 65 F C -0.072 175.655 175.800 -0.121 0.000 1.109 65 F CA -1.256 56.411 58.000 -0.555 0.000 1.234 65 F CB 0.110 38.863 39.000 -0.411 0.000 1.545 65 F HN -0.195 nan 8.300 nan 0.000 0.534 66 V N 4.472 124.512 119.914 0.210 0.000 2.585 66 V HA 0.078 4.198 4.120 -0.000 0.000 0.296 66 V C -1.874 174.355 176.094 0.226 0.000 1.035 66 V CA -1.526 60.888 62.300 0.190 0.000 1.084 66 V CB 0.276 32.189 31.823 0.151 0.000 0.953 66 V HN 0.371 nan 8.190 nan 0.000 0.483 67 P HA 0.258 nan 4.420 nan 0.000 0.269 67 P C 1.050 178.376 177.300 0.045 0.000 1.215 67 P CA 1.183 64.320 63.100 0.061 0.000 0.780 67 P CB 0.658 32.359 31.700 0.001 0.000 0.898 68 G N 1.120 109.920 108.800 0.000 0.000 2.304 68 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 68 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 68 G C 0.291 175.176 174.900 -0.025 0.000 1.014 68 G CA -0.033 45.053 45.100 -0.023 0.000 0.619 68 G HN 0.613 nan 8.290 nan 0.000 0.525 69 N N 0.476 119.195 118.700 0.032 0.000 2.493 69 N HA 0.518 5.258 4.740 -0.000 0.000 0.275 69 N C -0.430 174.963 175.510 -0.195 0.000 1.186 69 N CA 0.141 53.130 53.050 -0.102 0.000 0.978 69 N CB 0.693 39.117 38.487 -0.105 0.000 1.184 69 N HN 0.137 nan 8.380 nan 0.000 0.487 70 T N 1.386 115.715 114.554 -0.375 0.000 2.829 70 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 70 T C -1.128 173.286 174.700 -0.477 0.000 0.990 70 T CA -0.135 61.806 62.100 -0.265 0.000 1.028 70 T CB 0.363 69.130 68.868 -0.169 0.000 0.951 70 T HN 0.283 nan 8.240 nan 0.000 0.460 71 Y N -0.173 120.216 120.300 0.149 0.000 2.677 71 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 71 Y C 0.040 175.931 175.900 -0.015 0.000 1.154 71 Y CA -1.198 56.960 58.100 0.096 0.000 1.070 71 Y CB 1.261 39.807 38.460 0.144 0.000 1.294 71 Y HN 0.722 nan 8.280 nan 0.000 0.475 72 C N 1.959 121.260 119.300 0.002 0.000 2.355 72 C HA 0.829 5.289 4.460 -0.000 0.000 0.332 72 C C -1.310 173.462 174.990 -0.362 0.000 1.255 72 C CA -0.710 58.265 59.018 -0.072 0.000 1.792 72 C CB -1.303 26.447 27.740 0.017 0.000 2.300 72 C HN 0.551 nan 8.230 nan 0.000 0.515 73 F N 3.400 123.435 119.950 0.142 0.000 2.565 73 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 73 F C 0.299 176.194 175.800 0.158 0.000 1.091 73 F CA -0.206 57.864 58.000 0.116 0.000 0.915 73 F CB 2.153 41.195 39.000 0.070 0.000 1.208 73 F HN 0.620 nan 8.300 nan 0.000 0.453 74 S N 1.918 117.821 115.700 0.338 0.000 2.541 74 S HA 0.886 5.355 4.470 -0.000 0.000 0.271 74 S C -1.892 172.861 174.600 0.254 0.000 1.133 74 S CA -0.531 57.859 58.200 0.317 0.000 0.876 74 S CB 1.671 65.050 63.200 0.298 0.000 1.105 74 S HN 0.718 nan 8.310 nan 0.000 0.470 75 V N 3.331 123.385 119.914 0.234 0.000 3.236 75 V HA 0.741 4.861 4.120 -0.000 0.000 0.287 75 V C -1.566 174.592 176.094 0.106 0.000 1.491 75 V CA -0.425 61.962 62.300 0.145 0.000 1.037 75 V CB 1.943 33.840 31.823 0.124 0.000 1.160 75 V HN 0.879 nan 8.190 nan 0.000 0.453 76 V N 4.692 124.585 119.914 -0.034 0.000 2.555 76 V HA 1.024 5.144 4.120 -0.000 0.000 0.302 76 V C -0.009 176.114 176.094 0.048 0.000 1.038 76 V CA 0.479 62.703 62.300 -0.127 0.000 0.887 76 V CB 1.495 32.923 31.823 -0.658 0.000 0.991 76 V HN 1.803 nan 8.190 nan 0.000 0.434 77 A N 4.595 127.446 122.820 0.051 0.000 2.515 77 A HA 1.035 5.355 4.320 -0.000 0.000 0.296 77 A C -0.520 176.909 177.584 -0.257 0.000 1.094 77 A CA 0.016 51.945 52.037 -0.180 0.000 0.718 77 A CB 2.238 20.630 19.000 -1.012 0.000 1.307 77 A HN 1.787 nan 8.150 nan 0.000 0.408 78 S N -0.699 114.788 115.700 -0.355 0.000 2.615 78 S HA 0.877 5.347 4.470 -0.000 0.000 0.269 78 S C -0.892 173.881 174.600 0.289 0.000 1.161 78 S CA -0.470 57.572 58.200 -0.263 0.000 0.817 78 S CB 1.080 63.582 63.200 -1.162 0.000 1.131 78 S HN 2.019 nan 8.310 nan 0.000 0.467 79 F N -1.433 118.596 119.950 0.131 0.000 2.643 79 F HA 0.807 5.334 4.527 -0.000 0.000 0.314 79 F C -0.418 175.430 175.800 0.079 0.000 1.096 79 F CA -1.261 56.874 58.000 0.225 0.000 0.953 79 F CB 0.626 39.762 39.000 0.227 0.000 1.345 79 F HN 0.487 nan 8.300 nan 0.000 0.468 80 I N -0.282 120.386 120.570 0.163 0.000 3.718 80 I HA 0.146 4.316 4.170 -0.000 0.000 0.297 80 I C -0.005 176.141 176.117 0.047 0.000 1.220 80 I CA 0.211 61.483 61.300 -0.047 0.000 1.381 80 I CB 0.331 38.349 38.000 0.029 0.000 1.238 80 I HN 0.718 nan 8.210 nan 0.000 0.448 81 E N -0.038 120.330 120.200 0.280 0.000 2.460 81 E HA 0.490 4.840 4.350 -0.000 0.000 0.277 81 E C 0.223 176.990 176.600 0.279 0.000 1.010 81 E CA -0.207 56.337 56.400 0.241 0.000 0.838 81 E CB 1.740 31.514 29.700 0.123 0.000 1.448 81 E HN 0.030 nan 8.360 nan 0.000 0.462 82 G N -1.010 107.882 108.800 0.152 0.000 2.232 82 G HA2 0.060 4.020 3.960 -0.000 0.000 0.226 82 G HA3 0.060 4.020 3.960 -0.000 0.000 0.226 82 G C 0.125 175.026 174.900 0.001 0.000 0.996 82 G CA 0.253 45.384 45.100 0.053 0.000 0.626 82 G HN 1.226 nan 8.290 nan 0.000 0.509 83 A N -0.705 122.151 122.820 0.060 0.000 2.602 83 A HA 0.871 5.191 4.320 -0.000 0.000 0.290 83 A C 0.924 178.586 177.584 0.130 0.000 1.114 83 A CA 0.898 52.925 52.037 -0.017 0.000 0.683 83 A CB 0.441 19.271 19.000 -0.283 0.000 1.281 83 A HN 1.461 nan 8.150 nan 0.000 0.416 84 S N -0.423 115.325 115.700 0.079 0.000 2.503 84 S HA 0.413 4.883 4.470 -0.000 0.000 0.217 84 S C 0.617 175.330 174.600 0.188 0.000 0.999 84 S CA 0.836 59.111 58.200 0.125 0.000 0.914 84 S CB -0.496 62.737 63.200 0.055 0.000 0.782 84 S HN 2.242 nan 8.310 nan 0.000 0.520 85 S N -0.889 114.896 115.700 0.140 0.000 2.595 85 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 85 S C -0.915 173.613 174.600 -0.121 0.000 1.145 85 S CA -0.452 57.843 58.200 0.159 0.000 0.825 85 S CB 1.465 64.715 63.200 0.082 0.000 1.107 85 S HN 0.210 nan 8.310 nan 0.000 0.461 86 T N 0.013 114.456 114.554 -0.185 0.000 2.787 86 T HA 0.736 5.086 4.350 -0.000 0.000 0.297 86 T C -1.568 172.899 174.700 -0.388 0.000 1.221 86 T CA -0.311 61.508 62.100 -0.468 0.000 1.006 86 T CB 1.932 70.225 68.868 -0.958 0.000 1.328 86 T HN 0.814 nan 8.240 nan 0.000 0.509 87 T N 2.830 117.127 114.554 -0.430 0.000 2.864 87 T HA 0.530 4.880 4.350 -0.000 0.000 0.310 87 T C -0.929 173.561 174.700 -0.350 0.000 1.040 87 T CA -0.242 61.691 62.100 -0.278 0.000 0.977 87 T CB -0.272 68.506 68.868 -0.150 0.000 0.976 87 T HN 0.352 nan 8.240 nan 0.000 0.459 88 F N 2.343 122.210 119.950 -0.139 0.000 2.443 88 F HA 0.400 4.927 4.527 -0.000 0.000 0.353 88 F C 0.962 176.685 175.800 -0.128 0.000 1.101 88 F CA -0.521 57.365 58.000 -0.190 0.000 1.226 88 F CB 0.210 39.119 39.000 -0.152 0.000 1.140 88 F HN 0.496 nan 8.300 nan 0.000 0.557 92 L N 2.190 123.270 121.223 -0.238 0.000 2.305 92 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 92 L C -0.686 176.408 176.870 0.374 0.000 1.013 92 L CA 0.135 54.990 54.840 0.025 0.000 0.819 92 L CB 1.447 43.540 42.059 0.056 0.000 1.227 92 L HN 0.528 nan 8.230 nan 0.000 0.417 93 Q N 4.491 124.589 119.800 0.497 0.000 2.271 93 Q HA 0.499 4.839 4.340 -0.000 0.000 0.258 93 Q C -1.785 174.410 176.000 0.325 0.000 0.936 93 Q CA -0.568 55.487 55.803 0.419 0.000 0.909 93 Q CB 1.382 30.326 28.738 0.343 0.000 1.253 93 Q HN 0.682 nan 8.270 nan 0.000 0.440 94 Y N -0.287 120.002 120.300 -0.017 0.000 2.705 94 Y HA 0.668 5.218 4.550 -0.000 0.000 0.332 94 Y C -1.840 174.011 175.900 -0.082 0.000 1.221 94 Y CA -1.270 56.825 58.100 -0.009 0.000 1.059 94 Y CB 0.771 39.234 38.460 0.006 0.000 1.298 94 Y HN 0.200 nan 8.280 nan 0.000 0.459 95 V N 3.105 123.066 119.914 0.078 0.000 2.398 95 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 95 V C -0.460 175.714 176.094 0.134 0.000 1.026 95 V CA -0.502 61.785 62.300 -0.021 0.000 0.868 95 V CB 0.959 32.792 31.823 0.016 0.000 0.982 95 V HN 0.891 nan 8.190 nan 0.000 0.443 96 D N 3.974 124.393 120.400 0.032 0.000 2.478 96 D HA 0.227 4.867 4.640 -0.000 0.000 0.269 96 D C 1.441 177.790 176.300 0.083 0.000 1.232 96 D CA 0.076 54.169 54.000 0.155 0.000 1.059 96 D CB 0.932 41.801 40.800 0.115 0.000 1.104 96 D HN 0.471 nan 8.370 nan 0.000 0.566 97 G N -1.608 107.237 108.800 0.075 0.000 2.598 97 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 97 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 97 G C 1.158 176.073 174.900 0.024 0.000 1.131 97 G CA 0.888 46.014 45.100 0.044 0.000 0.785 97 G HN 0.551 nan 8.290 nan 0.000 0.539 98 S N -1.057 114.652 115.700 0.016 0.000 2.556 98 S HA 0.393 4.863 4.470 -0.000 0.000 0.216 98 S C 1.704 176.299 174.600 -0.007 0.000 0.970 98 S CA 0.894 59.096 58.200 0.002 0.000 0.912 98 S CB 0.082 63.280 63.200 -0.003 0.000 0.790 98 S HN 1.382 nan 8.310 nan 0.000 0.504 99 G N 0.427 109.223 108.800 -0.007 0.000 2.143 99 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 99 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 99 G C 0.058 174.933 174.900 -0.042 0.000 0.981 99 G CA 0.246 45.336 45.100 -0.016 0.000 0.665 99 G HN 0.619 nan 8.290 nan 0.000 0.528 100 T N 0.640 115.155 114.554 -0.065 0.000 2.767 100 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 100 T C 0.266 174.838 174.700 -0.213 0.000 0.973 100 T CA -0.260 61.774 62.100 -0.109 0.000 0.996 100 T CB 1.713 70.524 68.868 -0.095 0.000 0.927 100 T HN 0.402 nan 8.240 nan 0.000 0.456 101 Q N 3.657 123.319 119.800 -0.230 0.000 2.271 101 Q HA 0.132 4.472 4.340 -0.000 0.000 0.273 101 Q C -0.147 175.386 176.000 -0.778 0.000 1.051 101 Q CA 0.048 55.593 55.803 -0.430 0.000 0.901 101 Q CB 0.402 28.984 28.738 -0.260 0.000 1.174 101 Q HN 0.394 nan 8.270 nan 0.000 0.385 102 R N 3.123 122.943 120.500 -1.132 0.000 2.873 102 R HA 0.438 4.777 4.340 -0.000 0.000 0.264 102 R C -1.277 174.210 176.300 -1.355 0.000 1.026 102 R CA -0.745 54.650 56.100 -1.175 0.000 1.002 102 R CB 1.228 30.969 30.300 -0.931 0.000 1.174 102 R HN 0.575 nan 8.270 nan 0.000 0.488 103 Y N -0.531 119.729 120.300 -0.067 0.000 2.329 103 Y HA 0.290 4.839 4.550 -0.000 0.000 0.328 103 Y C -0.436 175.543 175.900 0.131 0.000 0.992 103 Y CA -1.024 57.140 58.100 0.107 0.000 1.151 103 Y CB 1.870 40.412 38.460 0.136 0.000 1.150 103 Y HN 0.467 nan 8.280 nan 0.000 0.450 104 D N 1.186 121.750 120.400 0.273 0.000 2.498 104 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 104 D C -0.888 175.467 176.300 0.092 0.000 1.070 104 D CA -0.418 53.719 54.000 0.228 0.000 0.842 104 D CB 1.706 42.716 40.800 0.350 0.000 1.361 104 D HN 0.419 nan 8.370 nan 0.000 0.484 105 T N 4.126 118.729 114.554 0.081 0.000 2.749 105 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 105 T C 1.553 176.226 174.700 -0.045 0.000 0.936 105 T CA -0.244 61.849 62.100 -0.013 0.000 1.060 105 T CB 0.614 69.492 68.868 0.017 0.000 0.904 105 T HN 0.343 nan 8.240 nan 0.000 0.500 106 I N 1.291 121.726 120.570 -0.225 0.000 2.429 106 I HA 0.178 4.348 4.170 -0.000 0.000 0.247 106 I C 0.891 176.953 176.117 -0.093 0.000 1.099 106 I CA 0.611 61.727 61.300 -0.307 0.000 1.422 106 I CB 0.276 37.932 38.000 -0.574 0.000 1.112 106 I HN 0.516 nan 8.210 nan 0.000 0.430 110 T N -1.644 112.952 114.554 0.070 0.000 2.829 110 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 110 T C -0.280 174.473 174.700 0.089 0.000 0.990 110 T CA -0.719 61.405 62.100 0.039 0.000 1.028 110 T CB 1.549 70.419 68.868 0.003 0.000 0.951 110 T HN 0.328 nan 8.240 nan 0.000 0.460 111 V N 1.652 121.633 119.914 0.112 0.000 3.120 111 V HA 0.794 4.914 4.120 -0.000 0.000 0.303 111 V C 0.390 176.605 176.094 0.202 0.000 1.238 111 V CA -0.197 62.198 62.300 0.158 0.000 1.008 111 V CB 2.143 34.104 31.823 0.230 0.000 1.064 111 V HN 1.337 nan 8.190 nan 0.000 0.434 112 G N 3.515 112.380 108.800 0.107 0.000 2.525 112 G HA2 0.650 4.610 3.960 -0.000 0.000 0.287 112 G HA3 0.650 4.610 3.960 -0.000 0.000 0.287 112 G C -2.829 171.921 174.900 -0.251 0.000 1.350 112 G CA -1.236 43.901 45.100 0.062 0.000 1.039 112 G HN 0.606 nan 8.290 nan 0.000 0.513 113 P HA 0.184 nan 4.420 nan 0.000 0.276 113 P C -0.357 176.621 177.300 -0.536 0.000 1.244 113 P CA -0.490 62.044 63.100 -0.944 0.000 0.801 113 P CB 0.446 31.814 31.700 -0.554 0.000 1.006 114 N N -0.736 117.636 118.700 -0.547 0.000 2.727 114 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 114 N C -0.437 174.892 175.510 -0.302 0.000 1.048 114 N CA 1.052 53.880 53.050 -0.370 0.000 0.714 114 N CB -1.234 37.113 38.487 -0.233 0.000 0.959 114 N HN 0.652 nan 8.380 nan 0.000 0.544 115 Q N -0.560 119.040 119.800 -0.333 0.000 2.263 115 Q HA 0.276 4.615 4.340 -0.000 0.000 0.262 115 Q C -1.303 174.614 176.000 -0.139 0.000 0.984 115 Q CA -0.620 55.086 55.803 -0.161 0.000 0.813 115 Q CB 1.032 29.732 28.738 -0.062 0.000 1.299 115 Q HN 0.249 nan 8.270 nan 0.000 0.428 116 W N 2.984 124.286 121.300 0.004 0.000 2.253 116 W HA 0.390 5.050 4.660 -0.000 0.000 0.322 116 W C -0.032 176.450 176.519 -0.062 0.000 1.342 116 W CA -0.241 57.073 57.345 -0.052 0.000 1.218 116 W CB 1.047 30.465 29.460 -0.070 0.000 1.205 116 W HN 0.334 nan 8.180 nan 0.000 0.551 117 V N 4.496 124.518 119.914 0.181 0.000 2.628 117 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 117 V C -0.572 175.587 176.094 0.107 0.000 1.045 117 V CA -1.026 61.356 62.300 0.137 0.000 0.905 117 V CB 1.561 33.489 31.823 0.174 0.000 0.997 117 V HN 0.553 nan 8.190 nan 0.000 0.436 118 H N 6.507 125.567 119.070 -0.017 0.000 2.761 118 H HA 0.398 4.954 4.556 -0.000 0.000 0.284 118 H C -0.704 174.649 175.328 0.041 0.000 1.105 118 H CA -0.732 55.287 56.048 -0.049 0.000 1.352 118 H CB 0.771 30.487 29.762 -0.076 0.000 1.423 118 H HN 0.525 nan 8.280 nan 0.000 0.464 119 L N 6.894 128.147 121.223 0.049 0.000 2.283 119 L HA 0.128 4.468 4.340 -0.000 0.000 0.287 119 L C -1.017 175.837 176.870 -0.027 0.000 1.073 119 L CA -0.149 54.693 54.840 0.004 0.000 0.822 119 L CB -0.008 42.072 42.059 0.035 0.000 1.186 119 L HN 0.587 nan 8.230 nan 0.000 0.436 120 Y N 4.375 124.519 120.300 -0.260 0.000 2.442 120 Y HA 0.441 4.991 4.550 -0.000 0.000 0.330 120 Y C -1.339 174.511 175.900 -0.083 0.000 1.100 120 Y CA -1.391 56.552 58.100 -0.261 0.000 1.034 120 Y CB 1.592 39.624 38.460 -0.715 0.000 1.285 120 Y HN 0.513 nan 8.280 nan 0.000 0.440 121 N N 8.053 126.581 118.700 -0.288 0.000 2.558 121 N HA 0.382 5.122 4.740 -0.000 0.000 0.285 121 N C -2.726 172.602 175.510 -0.303 0.000 1.112 121 N CA -2.156 50.724 53.050 -0.284 0.000 0.857 121 N CB 2.681 41.174 38.487 0.010 0.000 1.376 121 N HN 0.396 nan 8.380 nan 0.000 0.526 122 P HA 0.029 nan 4.420 nan 0.000 0.236 122 P C -0.402 176.858 177.300 -0.067 0.000 1.177 122 P CA 0.874 63.815 63.100 -0.265 0.000 0.773 122 P CB 0.567 32.099 31.700 -0.280 0.000 0.878 123 Q N -0.226 119.555 119.800 -0.031 0.000 2.943 123 Q HA 0.201 4.541 4.340 -0.000 0.000 0.327 123 Q C -1.247 174.813 176.000 0.100 0.000 0.937 123 Q CA -0.674 55.139 55.803 0.017 0.000 0.914 123 Q CB 0.397 29.123 28.738 -0.019 0.000 1.339 123 Q HN 0.231 nan 8.270 nan 0.000 0.417 124 Y N 0.876 121.236 120.300 0.100 0.000 2.335 124 Y HA 0.398 4.948 4.550 -0.000 0.000 0.339 124 Y C -0.354 175.652 175.900 0.175 0.000 0.987 124 Y CA -0.854 57.344 58.100 0.163 0.000 1.140 124 Y CB 0.870 39.515 38.460 0.309 0.000 1.173 124 Y HN 0.196 nan 8.280 nan 0.000 0.486 125 R N 7.466 127.570 120.500 -0.659 0.000 2.254 125 R HA 0.435 4.774 4.340 -0.000 0.000 0.318 125 R C -0.941 174.943 176.300 -0.692 0.000 1.031 125 R CA -0.477 55.334 56.100 -0.482 0.000 0.905 125 R CB 0.390 30.518 30.300 -0.287 0.000 1.050 125 R HN 0.853 nan 8.270 nan 0.000 0.456 126 I N 7.478 127.908 120.570 -0.234 0.000 2.471 126 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 126 I C -1.847 174.171 176.117 -0.166 0.000 1.079 126 I CA -2.133 59.103 61.300 -0.107 0.000 1.398 126 I CB 1.162 39.258 38.000 0.160 0.000 1.403 126 I HN 0.420 nan 8.210 nan 0.000 0.530 127 P HA -0.060 nan 4.420 nan 0.000 0.263 127 P C 0.608 177.802 177.300 -0.177 0.000 1.175 127 P CA 0.195 63.161 63.100 -0.224 0.000 0.761 127 P CB 0.512 32.005 31.700 -0.346 0.000 0.794 128 S N 1.173 116.818 115.700 -0.093 0.000 2.474 128 S HA -0.140 4.329 4.470 -0.000 0.000 0.235 128 S C 1.063 175.642 174.600 -0.036 0.000 0.997 128 S CA 1.062 59.231 58.200 -0.051 0.000 0.949 128 S CB -0.618 62.563 63.200 -0.031 0.000 0.766 128 S HN 0.563 nan 8.310 nan 0.000 0.517 129 D N 1.535 121.917 120.400 -0.030 0.000 2.342 129 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 129 D C 0.433 176.754 176.300 0.035 0.000 1.101 129 D CA -0.097 53.914 54.000 0.017 0.000 0.837 129 D CB -0.190 40.642 40.800 0.054 0.000 0.938 129 D HN 0.446 nan 8.370 nan 0.000 0.508 130 A N 0.691 123.469 122.820 -0.071 0.000 2.388 130 A HA 0.558 4.878 4.320 -0.000 0.000 0.257 130 A C 0.614 178.225 177.584 0.045 0.000 1.095 130 A CA -0.035 51.975 52.037 -0.045 0.000 0.791 130 A CB 0.320 19.062 19.000 -0.429 0.000 1.029 130 A HN 0.348 nan 8.150 nan 0.000 0.489 131 T N -0.657 113.972 114.554 0.125 0.000 2.865 131 T HA 0.637 4.987 4.350 -0.000 0.000 0.294 131 T C -0.407 174.345 174.700 0.087 0.000 1.119 131 T CA -0.042 62.101 62.100 0.072 0.000 1.007 131 T CB 1.162 70.062 68.868 0.054 0.000 1.225 131 T HN 0.974 nan 8.240 nan 0.000 0.515 135 V N 5.892 125.831 119.914 0.041 0.000 2.465 135 V HA 0.695 4.815 4.120 -0.000 0.000 0.279 135 V C -1.403 174.838 176.094 0.244 0.000 1.045 135 V CA -0.222 62.059 62.300 -0.032 0.000 0.938 135 V CB 0.514 32.206 31.823 -0.218 0.000 0.986 135 V HN 0.645 nan 8.190 nan 0.000 0.467 136 Y N 4.173 124.549 120.300 0.126 0.000 2.609 136 Y HA 0.864 5.414 4.550 -0.000 0.000 0.342 136 Y C -1.110 174.937 175.900 0.245 0.000 1.058 136 Y CA -1.543 56.706 58.100 0.248 0.000 1.055 136 Y CB 1.699 40.280 38.460 0.201 0.000 1.292 136 Y HN 0.351 nan 8.280 nan 0.000 0.476 137 V N 2.272 122.460 119.914 0.457 0.000 2.540 137 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 137 V C -0.576 175.784 176.094 0.443 0.000 1.035 137 V CA -0.643 61.843 62.300 0.310 0.000 0.873 137 V CB 1.137 33.133 31.823 0.288 0.000 0.992 137 V HN 0.976 nan 8.190 nan 0.000 0.428 138 E N 2.352 122.705 120.200 0.255 0.000 2.446 138 E HA 0.789 5.139 4.350 -0.000 0.000 0.269 138 E C -0.960 175.595 176.600 -0.074 0.000 0.977 138 E CA -0.961 55.574 56.400 0.224 0.000 0.854 138 E CB 2.162 32.033 29.700 0.285 0.000 1.545 138 E HN 0.583 nan 8.360 nan 0.000 0.448 139 T N -3.157 111.314 114.554 -0.138 0.000 2.912 139 T HA 0.645 4.995 4.350 -0.000 0.000 0.288 139 T C 0.718 175.327 174.700 -0.152 0.000 1.030 139 T CA -0.300 61.618 62.100 -0.304 0.000 1.020 139 T CB 1.672 70.237 68.868 -0.505 0.000 1.056 139 T HN 0.628 nan 8.240 nan 0.000 0.480 140 A N 0.774 123.493 122.820 -0.167 0.000 1.929 140 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 140 A C 1.174 178.709 177.584 -0.081 0.000 1.176 140 A CA 1.406 53.389 52.037 -0.089 0.000 0.628 140 A CB -0.570 18.380 19.000 -0.083 0.000 0.816 140 A HN 0.876 nan 8.150 nan 0.000 0.444 141 D N -0.782 119.542 120.400 -0.126 0.000 3.220 141 D HA 0.329 4.969 4.640 -0.000 0.000 0.309 141 D C -1.504 174.721 176.300 -0.126 0.000 1.276 141 D CA -0.039 53.904 54.000 -0.097 0.000 0.736 141 D CB -0.014 40.742 40.800 -0.073 0.000 1.304 141 D HN 0.484 nan 8.370 nan 0.000 0.582 142 D N -2.423 117.888 120.400 -0.148 0.000 2.665 142 D HA 0.355 4.995 4.640 -0.000 0.000 0.287 142 D C -0.206 176.012 176.300 -0.136 0.000 1.266 142 D CA -0.670 53.237 54.000 -0.155 0.000 0.830 142 D CB 0.579 41.250 40.800 -0.216 0.000 1.356 142 D HN -0.136 nan 8.370 nan 0.000 0.437 143 T N -1.896 112.585 114.554 -0.121 0.000 3.293 143 T HA 0.348 4.698 4.350 -0.000 0.000 0.276 143 T C 0.841 175.495 174.700 -0.077 0.000 1.003 143 T CA -0.687 61.353 62.100 -0.101 0.000 0.916 143 T CB -1.177 67.623 68.868 -0.115 0.000 1.134 143 T HN 0.589 nan 8.240 nan 0.000 0.530 144 I N -0.726 119.790 120.570 -0.089 0.000 2.836 144 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 144 I C -0.065 176.074 176.117 0.035 0.000 1.174 144 I CA -0.693 60.571 61.300 -0.060 0.000 1.405 144 I CB 0.130 38.025 38.000 -0.175 0.000 1.385 144 I HN 0.037 nan 8.210 nan 0.000 0.594 145 N N 3.914 122.608 118.700 -0.009 0.000 2.492 145 N HA 0.456 5.196 4.740 -0.000 0.000 0.260 145 N C -0.869 174.642 175.510 0.002 0.000 1.215 145 N CA -0.112 52.871 53.050 -0.111 0.000 0.923 145 N CB 0.532 38.926 38.487 -0.154 0.000 1.092 145 N HN 0.567 nan 8.380 nan 0.000 0.448 146 F N -0.674 119.129 119.950 -0.246 0.000 2.685 146 F HA 0.629 5.156 4.527 -0.000 0.000 0.315 146 F C -1.642 173.914 175.800 -0.407 0.000 1.126 146 F CA -1.352 56.586 58.000 -0.104 0.000 0.950 146 F CB 0.985 40.147 39.000 0.269 0.000 1.360 146 F HN 0.239 nan 8.300 nan 0.000 0.469 147 Y N 2.124 122.582 120.300 0.262 0.000 2.462 147 Y HA 0.723 5.273 4.550 -0.000 0.000 0.346 147 Y C -0.042 175.970 175.900 0.187 0.000 0.976 147 Y CA -1.347 56.814 58.100 0.101 0.000 1.044 147 Y CB 2.049 40.567 38.460 0.096 0.000 1.230 147 Y HN 0.779 nan 8.280 nan 0.000 0.455 148 I N -0.855 119.808 120.570 0.154 0.000 2.892 148 I HA 0.865 5.035 4.170 -0.000 0.000 0.306 148 I C -1.497 174.602 176.117 -0.030 0.000 1.078 148 I CA -0.729 60.615 61.300 0.073 0.000 1.032 148 I CB 2.584 40.519 38.000 -0.109 0.000 1.229 148 I HN 0.455 nan 8.210 nan 0.000 0.435 149 D N 2.233 122.638 120.400 0.008 0.000 2.599 149 D HA 0.239 4.879 4.640 -0.000 0.000 0.252 149 D C -0.883 175.480 176.300 0.106 0.000 1.232 149 D CA 0.212 54.246 54.000 0.058 0.000 0.819 149 D CB 1.771 42.478 40.800 -0.154 0.000 1.401 149 D HN 0.698 nan 8.370 nan 0.000 0.429 150 E N -0.558 119.773 120.200 0.218 0.000 2.252 150 E HA -0.161 4.188 4.350 -0.000 0.000 0.218 150 E C -0.949 175.780 176.600 0.215 0.000 1.253 150 E CA 0.725 57.255 56.400 0.216 0.000 0.705 150 E CB -1.638 28.160 29.700 0.163 0.000 1.172 150 E HN 0.465 nan 8.360 nan 0.000 0.369 151 A N 1.335 124.336 122.820 0.303 0.000 2.354 151 A HA 0.595 4.915 4.320 -0.000 0.000 0.281 151 A C 0.457 178.308 177.584 0.445 0.000 1.174 151 A CA -0.087 52.189 52.037 0.399 0.000 0.828 151 A CB 0.426 19.685 19.000 0.431 0.000 1.099 151 A HN 0.303 nan 8.150 nan 0.000 0.516 152 I N 1.938 122.620 120.570 0.188 0.000 2.582 152 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 152 I C 0.463 176.282 176.117 -0.497 0.000 1.066 152 I CA -0.577 60.544 61.300 -0.298 0.000 1.053 152 I CB 2.704 40.400 38.000 -0.506 0.000 1.241 152 I HN 0.684 nan 8.210 nan 0.000 0.421 153 G N 3.780 111.910 108.800 -1.118 0.000 2.557 153 G HA2 0.816 4.776 3.960 -0.000 0.000 0.310 153 G HA3 0.816 4.776 3.960 -0.000 0.000 0.310 153 G C -0.951 173.821 174.900 -0.213 0.000 1.328 153 G CA -0.287 44.411 45.100 -0.669 0.000 0.945 153 G HN 0.825 nan 8.290 nan 0.000 0.494 154 A N 1.734 124.491 122.820 -0.105 0.000 2.525 154 A HA 0.853 5.173 4.320 -0.000 0.000 0.291 154 A C -0.544 177.131 177.584 0.152 0.000 1.268 154 A CA -0.536 51.500 52.037 -0.001 0.000 0.712 154 A CB 0.739 19.740 19.000 0.002 0.000 1.320 154 A HN 1.019 nan 8.150 nan 0.000 0.456 155 V N 1.100 121.031 119.914 0.028 0.000 2.811 155 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 155 V C 1.231 177.367 176.094 0.070 0.000 1.063 155 V CA 0.262 62.620 62.300 0.096 0.000 1.088 155 V CB 0.985 32.783 31.823 -0.042 0.000 0.982 155 V HN 1.351 nan 8.190 nan 0.000 0.485 156 A N 3.770 126.595 122.820 0.010 0.000 2.561 156 A HA 0.442 4.761 4.320 -0.000 0.000 0.234 156 A C 1.615 179.197 177.584 -0.002 0.000 1.055 156 A CA 0.675 52.698 52.037 -0.023 0.000 0.756 156 A CB -0.646 18.302 19.000 -0.086 0.000 0.986 156 A HN 2.208 nan 8.150 nan 0.000 0.505 157 G N 1.266 110.070 108.800 0.006 0.000 2.253 157 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 157 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 157 G C 0.587 175.529 174.900 0.070 0.000 0.998 157 G CA 0.879 45.993 45.100 0.024 0.000 0.621 157 G HN 2.049 nan 8.290 nan 0.000 0.524 158 T N 0.537 115.142 114.554 0.084 0.000 2.765 158 T HA 0.349 4.699 4.350 -0.000 0.000 0.275 158 T C 0.544 175.372 174.700 0.213 0.000 1.007 158 T CA 0.207 62.384 62.100 0.128 0.000 1.175 158 T CB 1.892 70.851 68.868 0.152 0.000 0.993 158 T HN 0.913 nan 8.240 nan 0.000 0.510 159 V N 5.522 125.536 119.914 0.168 0.000 2.432 159 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 159 V C 0.586 176.754 176.094 0.124 0.000 1.046 159 V CA -0.352 62.057 62.300 0.182 0.000 0.945 159 V CB -0.071 31.817 31.823 0.110 0.000 0.992 159 V HN 0.803 nan 8.190 nan 0.000 0.471 160 I N 0.000 120.590 120.570 0.034 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 160 I CB 0.000 37.917 38.000 -0.138 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494