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 1ub5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSTKSLL HSNGITYLYW YLQKPGQSPQ DATA SEQUENCE LLIYQMSNLA SGVPNRFSSS GSGTDFTLRI SRVEAEDVGV YYcAQNLELP DATA SEQUENCE PTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNGYTcE DATA SEQUENCE ATHKTSTSPI VKSF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 I N 1.611 122.170 120.570 -0.018 0.000 2.291 2 I HA 0.332 4.502 4.170 0.000 0.000 0.292 2 I C -1.051 175.055 176.117 -0.019 0.000 1.064 2 I CA -0.315 60.977 61.300 -0.013 0.000 1.269 2 I CB 0.532 38.524 38.000 -0.014 0.000 1.418 2 I HN 0.185 nan 8.210 nan 0.000 0.485 3 V N 8.702 128.615 119.914 -0.003 0.000 2.461 3 V HA 0.330 4.450 4.120 0.000 0.000 0.275 3 V C 0.401 176.498 176.094 0.005 0.000 1.047 3 V CA -0.456 61.845 62.300 0.003 0.000 0.955 3 V CB 1.046 32.876 31.823 0.012 0.000 0.988 3 V HN 0.593 nan 8.190 nan 0.000 0.471 4 M N 4.116 123.716 119.600 -0.001 0.000 2.149 4 M HA 0.410 4.891 4.480 0.000 0.000 0.342 4 M C -0.195 176.113 176.300 0.013 0.000 1.068 4 M CA -0.074 55.223 55.300 -0.005 0.000 0.991 4 M CB 1.151 33.717 32.600 -0.057 0.000 1.596 4 M HN 0.556 nan 8.290 nan 0.000 0.439 5 T N 4.443 119.009 114.554 0.021 0.000 2.792 5 T HA 0.646 4.996 4.350 0.000 0.000 0.280 5 T C -0.259 174.460 174.700 0.032 0.000 0.990 5 T CA -0.685 61.430 62.100 0.025 0.000 0.960 5 T CB 1.682 70.564 68.868 0.024 0.000 0.939 5 T HN 0.548 nan 8.240 nan 0.000 0.439 6 Q N 1.047 120.863 119.800 0.027 0.000 2.456 6 Q HA 0.745 5.086 4.340 0.000 0.000 0.283 6 Q C -0.922 175.089 176.000 0.018 0.000 1.084 6 Q CA -1.275 54.550 55.803 0.037 0.000 0.801 6 Q CB 2.330 31.085 28.738 0.029 0.000 1.434 6 Q HN 0.742 nan 8.270 nan 0.000 0.419 7 A N 0.629 123.466 122.820 0.028 0.000 2.371 7 A HA 0.545 4.865 4.320 0.000 0.000 0.257 7 A C 0.905 178.467 177.584 -0.036 0.000 1.089 7 A CA 0.349 52.401 52.037 0.025 0.000 0.794 7 A CB 0.429 19.464 19.000 0.059 0.000 1.029 7 A HN 0.917 nan 8.150 nan 0.000 0.488 8 A N 1.594 124.373 122.820 -0.067 0.000 1.972 8 A HA 0.310 4.630 4.320 0.000 0.000 0.219 8 A C 0.352 177.557 177.584 -0.632 0.000 1.169 8 A CA 1.117 52.948 52.037 -0.343 0.000 0.635 8 A CB -0.345 18.456 19.000 -0.331 0.000 0.810 8 A HN 0.710 nan 8.150 nan 0.000 0.446 9 F N -2.010 117.945 119.950 0.009 0.000 2.650 9 F HA 0.555 5.082 4.527 0.000 0.000 0.320 9 F C 0.327 176.138 175.800 0.019 0.000 1.091 9 F CA -0.325 57.685 58.000 0.017 0.000 0.962 9 F CB 1.762 40.769 39.000 0.011 0.000 1.363 9 F HN -0.006 nan 8.300 nan 0.000 0.482 10 S N 0.096 115.939 115.700 0.238 0.000 2.632 10 S HA 0.565 5.035 4.470 0.000 0.000 0.289 10 S C -1.216 173.457 174.600 0.122 0.000 1.115 10 S CA -1.158 57.119 58.200 0.129 0.000 0.889 10 S CB 1.590 64.834 63.200 0.072 0.000 1.116 10 S HN 0.498 nan 8.310 nan 0.000 0.486 11 N N 2.574 121.319 118.700 0.074 0.000 2.453 11 N HA 0.270 5.010 4.740 0.000 0.000 0.253 11 N C -2.460 173.094 175.510 0.073 0.000 1.252 11 N CA -0.832 52.255 53.050 0.061 0.000 0.917 11 N CB -0.170 38.339 38.487 0.037 0.000 1.117 11 N HN 0.553 nan 8.380 nan 0.000 0.442 12 P HA -0.016 nan 4.420 nan 0.000 0.265 12 P C -0.329 177.013 177.300 0.071 0.000 1.193 12 P CA -0.087 63.083 63.100 0.116 0.000 0.765 12 P CB 0.545 32.351 31.700 0.178 0.000 0.823 13 V N 0.207 120.152 119.914 0.052 0.000 2.581 13 V HA 0.499 4.619 4.120 0.000 0.000 0.303 13 V C 0.090 176.185 176.094 0.002 0.000 1.041 13 V CA -0.600 61.708 62.300 0.014 0.000 0.907 13 V CB 1.337 33.153 31.823 -0.012 0.000 0.994 13 V HN 0.436 nan 8.190 nan 0.000 0.442 14 T N 5.794 120.342 114.554 -0.010 0.000 2.884 14 T HA 0.442 4.792 4.350 0.000 0.000 0.298 14 T C 0.283 174.963 174.700 -0.033 0.000 0.998 14 T CA -0.180 61.907 62.100 -0.021 0.000 1.124 14 T CB 0.546 69.402 68.868 -0.019 0.000 0.931 14 T HN 0.639 nan 8.240 nan 0.000 0.531 15 L N 2.570 123.769 121.223 -0.039 0.000 2.525 15 L HA 0.252 4.592 4.340 0.000 0.000 0.278 15 L C 1.693 178.537 176.870 -0.043 0.000 1.218 15 L CA 0.673 55.487 54.840 -0.042 0.000 0.878 15 L CB -0.117 41.916 42.059 -0.043 0.000 1.127 15 L HN 1.073 nan 8.230 nan 0.000 0.492 16 G N 1.186 109.956 108.800 -0.050 0.000 2.199 16 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 16 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 16 G C 0.289 175.155 174.900 -0.057 0.000 0.982 16 G CA 0.316 45.386 45.100 -0.051 0.000 0.632 16 G HN 0.804 nan 8.290 nan 0.000 0.529 17 T N -1.642 112.877 114.554 -0.059 0.000 2.937 17 T HA 0.747 5.097 4.350 0.000 0.000 0.283 17 T C 0.299 174.949 174.700 -0.083 0.000 1.012 17 T CA 0.314 62.377 62.100 -0.061 0.000 0.997 17 T CB 1.957 70.797 68.868 -0.046 0.000 1.136 17 T HN 0.448 nan 8.240 nan 0.000 0.551 18 S N 0.422 116.071 115.700 -0.084 0.000 2.562 18 S HA 0.673 5.143 4.470 0.000 0.000 0.275 18 S C -0.006 174.530 174.600 -0.107 0.000 1.281 18 S CA -0.728 57.406 58.200 -0.110 0.000 1.045 18 S CB 0.659 63.797 63.200 -0.102 0.000 0.962 18 S HN 1.060 nan 8.310 nan 0.000 0.503 19 A N 2.205 124.938 122.820 -0.145 0.000 2.355 19 A HA 0.792 5.112 4.320 0.000 0.000 0.324 19 A C -0.456 177.030 177.584 -0.162 0.000 1.117 19 A CA -0.672 51.281 52.037 -0.140 0.000 0.785 19 A CB 1.144 20.044 19.000 -0.167 0.000 1.254 19 A HN 0.641 nan 8.150 nan 0.000 0.453 20 S N 0.907 116.531 115.700 -0.127 0.000 2.561 20 S HA 0.616 5.086 4.470 0.000 0.000 0.303 20 S C -0.806 173.730 174.600 -0.107 0.000 1.110 20 S CA -0.231 57.895 58.200 -0.123 0.000 1.034 20 S CB 0.861 64.019 63.200 -0.071 0.000 1.010 20 S HN 0.528 nan 8.310 nan 0.000 0.482 21 I N 3.043 123.526 120.570 -0.145 0.000 2.418 21 I HA 0.354 4.524 4.170 0.000 0.000 0.287 21 I C 0.395 176.564 176.117 0.086 0.000 1.008 21 I CA -0.445 60.820 61.300 -0.059 0.000 1.104 21 I CB 1.898 39.819 38.000 -0.132 0.000 1.264 21 I HN 0.657 nan 8.210 nan 0.000 0.438 22 S N 5.263 121.054 115.700 0.152 0.000 2.672 22 S HA 0.719 5.189 4.470 0.000 0.000 0.276 22 S C -0.541 174.243 174.600 0.306 0.000 1.207 22 S CA -0.556 57.777 58.200 0.222 0.000 1.002 22 S CB 2.114 65.382 63.200 0.115 0.000 0.998 22 S HN 0.813 nan 8.310 nan 0.000 0.542 23 c N 2.035 120.815 118.600 0.301 0.000 3.181 23 c HA 0.808 5.379 4.570 0.000 0.000 0.362 23 c C -1.283 172.920 174.090 0.188 0.000 1.125 23 c CA -0.592 55.870 56.329 0.222 0.000 1.265 23 c CB 0.842 43.436 42.510 0.140 0.000 1.632 23 c HN 1.346 nan 8.230 nan 0.000 0.525 24 R N 3.222 123.783 120.500 0.102 0.000 2.771 24 R HA 0.870 5.210 4.340 0.000 0.000 0.274 24 R C -1.167 175.179 176.300 0.077 0.000 0.987 24 R CA -0.330 55.779 56.100 0.015 0.000 0.908 24 R CB 1.851 32.123 30.300 -0.046 0.000 1.213 24 R HN 0.641 nan 8.270 nan 0.000 0.468 25 S N -0.524 115.222 115.700 0.077 0.000 2.568 25 S HA 0.266 4.736 4.470 0.000 0.000 0.302 25 S C 0.692 175.313 174.600 0.036 0.000 1.082 25 S CA -0.434 57.826 58.200 0.101 0.000 1.009 25 S CB 1.684 65.019 63.200 0.226 0.000 1.069 25 S HN 0.712 nan 8.310 nan 0.000 0.500 26 T N 0.392 114.963 114.554 0.028 0.000 3.113 26 T HA 0.242 4.592 4.350 0.000 0.000 0.256 26 T C 0.446 175.156 174.700 0.016 0.000 1.131 26 T CA 0.432 62.540 62.100 0.013 0.000 1.074 26 T CB -0.210 68.665 68.868 0.010 0.000 0.944 26 T HN 0.469 nan 8.240 nan 0.000 0.516 27 K N 0.883 121.303 120.400 0.034 0.000 2.498 27 K HA 0.468 4.788 4.320 0.000 0.000 0.254 27 K C -0.744 175.899 176.600 0.072 0.000 0.933 27 K CA -0.598 55.712 56.287 0.038 0.000 0.806 27 K CB 2.312 34.830 32.500 0.030 0.000 1.301 27 K HN -0.003 nan 8.250 nan 0.000 0.432 28 S N 2.634 118.373 115.700 0.066 0.000 2.552 28 S HA 0.065 4.535 4.470 0.000 0.000 0.289 28 S C 0.693 175.378 174.600 0.143 0.000 1.304 28 S CA -0.332 57.930 58.200 0.104 0.000 1.063 28 S CB 0.269 63.513 63.200 0.072 0.000 0.848 28 S HN 0.513 nan 8.310 nan 0.000 0.499 29 L N 4.489 125.843 121.223 0.218 0.000 2.607 29 L HA 0.414 4.754 4.340 0.000 0.000 0.228 29 L C 0.234 177.238 176.870 0.222 0.000 1.123 29 L CA 0.278 55.241 54.840 0.205 0.000 0.890 29 L CB -0.581 41.577 42.059 0.165 0.000 1.103 29 L HN 0.673 nan 8.230 nan 0.000 0.468 30 L N 0.281 121.617 121.223 0.189 0.000 2.369 30 L HA 0.176 4.516 4.340 0.000 0.000 0.279 30 L C 0.312 177.301 176.870 0.198 0.000 1.108 30 L CA 0.422 55.366 54.840 0.173 0.000 0.852 30 L CB -0.140 41.992 42.059 0.123 0.000 1.169 30 L HN 0.119 nan 8.230 nan 0.000 0.452 31 H N 2.442 121.623 119.070 0.185 0.000 2.508 31 H HA 0.104 4.660 4.556 0.000 0.000 0.358 31 H C 0.837 176.239 175.328 0.124 0.000 1.212 31 H CA 0.541 56.705 56.048 0.192 0.000 1.356 31 H CB 1.801 31.782 29.762 0.365 0.000 1.525 31 H HN 0.827 nan 8.280 nan 0.000 0.578 32 S N 1.466 117.086 115.700 -0.133 0.000 2.419 32 S HA -0.200 4.270 4.470 0.000 0.000 0.235 32 S C 1.312 176.076 174.600 0.273 0.000 1.019 32 S CA 1.489 59.718 58.200 0.049 0.000 0.982 32 S CB -0.271 62.873 63.200 -0.094 0.000 0.789 32 S HN 0.785 nan 8.310 nan 0.000 0.490 33 N N 0.424 119.472 118.700 0.580 0.000 2.521 33 N HA 0.181 4.921 4.740 0.000 0.000 0.188 33 N C 1.190 176.799 175.510 0.165 0.000 1.146 33 N CA 1.028 54.239 53.050 0.270 0.000 0.893 33 N CB -0.709 37.870 38.487 0.152 0.000 0.975 33 N HN 0.455 nan 8.380 nan 0.000 0.451 34 G N -0.465 108.439 108.800 0.175 0.000 2.175 34 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 34 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 34 G C -0.167 174.763 174.900 0.051 0.000 0.982 34 G CA 0.176 45.332 45.100 0.095 0.000 0.641 34 G HN 0.382 nan 8.290 nan 0.000 0.527 35 I N 1.627 122.223 120.570 0.044 0.000 2.428 35 I HA 0.412 4.582 4.170 0.000 0.000 0.296 35 I C 0.183 176.196 176.117 -0.174 0.000 0.985 35 I CA -0.446 60.763 61.300 -0.152 0.000 1.260 35 I CB 1.763 39.555 38.000 -0.347 0.000 1.389 35 I HN -0.020 nan 8.210 nan 0.000 0.484 36 T N 5.488 119.903 114.554 -0.232 0.000 2.753 36 T HA 0.294 4.644 4.350 0.000 0.000 0.297 36 T C -0.328 174.212 174.700 -0.267 0.000 0.981 36 T CA -0.197 61.839 62.100 -0.106 0.000 0.956 36 T CB -0.028 68.839 68.868 -0.001 0.000 0.936 36 T HN 0.203 nan 8.240 nan 0.000 0.463 37 Y N 3.749 124.074 120.300 0.041 0.000 2.724 37 Y HA 0.385 4.935 4.550 0.000 0.000 0.354 37 Y C 0.104 175.996 175.900 -0.013 0.000 1.270 37 Y CA -0.747 57.376 58.100 0.039 0.000 1.902 37 Y CB -0.259 38.237 38.460 0.061 0.000 1.981 37 Y HN 0.422 nan 8.280 nan 0.000 0.428 38 L N 3.060 124.248 121.223 -0.058 0.000 2.341 38 L HA 0.592 4.932 4.340 0.000 0.000 0.278 38 L C -1.041 175.801 176.870 -0.047 0.000 1.005 38 L CA -1.109 53.580 54.840 -0.251 0.000 0.818 38 L CB 0.803 42.461 42.059 -0.669 0.000 1.259 38 L HN 0.283 nan 8.230 nan 0.000 0.418 39 Y N 1.577 121.770 120.300 -0.179 0.000 2.576 39 Y HA 0.821 5.371 4.550 0.000 0.000 0.346 39 Y C -1.840 174.028 175.900 -0.054 0.000 1.018 39 Y CA -1.580 56.531 58.100 0.019 0.000 1.050 39 Y CB 1.080 39.639 38.460 0.165 0.000 1.280 39 Y HN 0.576 nan 8.280 nan 0.000 0.474 40 W N 2.741 124.178 121.300 0.228 0.000 2.819 40 W HA 0.626 5.287 4.660 0.000 0.000 0.337 40 W C -1.394 175.309 176.519 0.307 0.000 1.077 40 W CA -0.801 56.624 57.345 0.133 0.000 1.226 40 W CB 1.798 31.320 29.460 0.104 0.000 1.419 40 W HN 0.624 nan 8.180 nan 0.000 0.502 41 Y N 0.999 121.561 120.300 0.436 0.000 2.581 41 Y HA 0.859 5.409 4.550 0.000 0.000 0.345 41 Y C -1.779 174.268 175.900 0.245 0.000 1.036 41 Y CA -2.024 56.256 58.100 0.299 0.000 1.042 41 Y CB 1.052 39.670 38.460 0.262 0.000 1.289 41 Y HN 0.327 nan 8.280 nan 0.000 0.471 42 L N 2.458 123.834 121.223 0.254 0.000 2.346 42 L HA 0.636 4.976 4.340 0.000 0.000 0.276 42 L C -1.163 175.762 176.870 0.091 0.000 1.006 42 L CA -0.641 54.176 54.840 -0.037 0.000 0.817 42 L CB 2.202 44.093 42.059 -0.281 0.000 1.272 42 L HN 0.874 nan 8.230 nan 0.000 0.421 43 Q N 3.564 123.404 119.800 0.066 0.000 2.339 43 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 43 Q C -1.517 174.496 176.000 0.021 0.000 1.027 43 Q CA -0.397 55.474 55.803 0.114 0.000 0.759 43 Q CB 1.264 30.164 28.738 0.270 0.000 1.244 43 Q HN 0.647 nan 8.270 nan 0.000 0.464 44 K N 4.245 124.648 120.400 0.006 0.000 2.123 44 K HA 0.509 4.829 4.320 0.000 0.000 0.259 44 K C -2.378 174.234 176.600 0.021 0.000 0.960 44 K CA -2.182 54.105 56.287 0.002 0.000 0.872 44 K CB 1.242 33.740 32.500 -0.003 0.000 1.079 44 K HN 0.538 nan 8.250 nan 0.000 0.440 45 P HA -0.084 nan 4.420 nan 0.000 0.261 45 P C 0.388 177.699 177.300 0.019 0.000 1.183 45 P CA 0.732 63.850 63.100 0.030 0.000 0.761 45 P CB 0.379 32.100 31.700 0.034 0.000 0.785 46 G N 2.036 110.846 108.800 0.017 0.000 2.143 46 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 46 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 46 G C -0.107 174.795 174.900 0.003 0.000 0.991 46 G CA -0.139 44.966 45.100 0.008 0.000 0.689 46 G HN 0.655 nan 8.290 nan 0.000 0.522 47 Q N -0.346 119.456 119.800 0.004 0.000 2.456 47 Q HA 0.608 4.948 4.340 0.000 0.000 0.283 47 Q C 0.179 176.176 176.000 -0.005 0.000 1.084 47 Q CA -0.271 55.531 55.803 -0.001 0.000 0.801 47 Q CB 2.042 30.780 28.738 0.002 0.000 1.434 47 Q HN 0.579 nan 8.270 nan 0.000 0.419 48 S N 0.443 116.134 115.700 -0.016 0.000 2.603 48 S HA 0.450 4.920 4.470 0.000 0.000 0.268 48 S C -2.404 172.182 174.600 -0.023 0.000 1.317 48 S CA -1.084 57.096 58.200 -0.032 0.000 1.012 48 S CB 0.198 63.371 63.200 -0.045 0.000 0.926 48 S HN 0.275 nan 8.310 nan 0.000 0.539 49 P HA 0.121 nan 4.420 nan 0.000 0.266 49 P C -0.844 176.458 177.300 0.002 0.000 1.195 49 P CA -0.003 63.093 63.100 -0.007 0.000 0.768 49 P CB 0.267 31.858 31.700 -0.182 0.000 0.838 50 Q N 2.595 122.446 119.800 0.084 0.000 2.325 50 Q HA 0.367 4.707 4.340 0.000 0.000 0.270 50 Q C -1.222 174.860 176.000 0.137 0.000 1.020 50 Q CA -1.081 54.758 55.803 0.060 0.000 0.785 50 Q CB 1.238 29.991 28.738 0.024 0.000 1.259 50 Q HN 0.278 nan 8.270 nan 0.000 0.452 51 L N 4.666 125.956 121.223 0.112 0.000 2.453 51 L HA 0.102 4.442 4.340 0.000 0.000 0.272 51 L C -0.217 176.743 176.870 0.151 0.000 1.182 51 L CA 0.793 55.748 54.840 0.193 0.000 0.858 51 L CB 0.502 42.630 42.059 0.115 0.000 1.120 51 L HN 0.912 nan 8.230 nan 0.000 0.474 52 L N 4.814 126.163 121.223 0.210 0.000 2.435 52 L HA 0.370 4.710 4.340 0.000 0.000 0.195 52 L C 0.140 177.106 176.870 0.159 0.000 1.072 52 L CA 0.128 55.010 54.840 0.069 0.000 0.833 52 L CB 0.206 42.255 42.059 -0.016 0.000 1.081 52 L HN 0.463 nan 8.230 nan 0.000 0.485 53 I N -0.943 119.810 120.570 0.306 0.000 2.802 53 I HA 0.281 4.451 4.170 0.000 0.000 0.298 53 I C -1.453 174.916 176.117 0.421 0.000 1.176 53 I CA -0.882 60.599 61.300 0.301 0.000 1.025 53 I CB 2.597 40.754 38.000 0.260 0.000 1.243 53 I HN -0.038 nan 8.210 nan 0.000 0.424 54 Y N 1.649 122.057 120.300 0.181 0.000 2.609 54 Y HA 0.498 5.048 4.550 0.000 0.000 0.342 54 Y C -0.168 175.772 175.900 0.067 0.000 1.058 54 Y CA -1.454 56.739 58.100 0.155 0.000 1.055 54 Y CB 1.030 39.539 38.460 0.082 0.000 1.292 54 Y HN 0.660 nan 8.280 nan 0.000 0.476 55 Q N 2.672 122.502 119.800 0.051 0.000 2.434 55 Q HA -0.348 3.992 4.340 0.000 0.000 0.299 55 Q C 0.607 176.490 176.000 -0.194 0.000 1.286 55 Q CA 1.012 56.705 55.803 -0.182 0.000 0.872 55 Q CB -1.077 27.518 28.738 -0.239 0.000 1.193 55 Q HN 1.032 nan 8.270 nan 0.000 0.466 56 M N -2.063 117.485 119.600 -0.087 0.000 2.825 56 M HA -0.374 4.106 4.480 0.000 0.000 0.154 56 M C 0.695 177.004 176.300 0.016 0.000 0.687 56 M CA 2.967 58.249 55.300 -0.030 0.000 0.590 56 M CB -1.667 30.902 32.600 -0.051 0.000 2.159 56 M HN 0.709 nan 8.290 nan 0.000 0.262 57 S N -0.970 114.684 115.700 -0.077 0.000 2.780 57 S HA 0.429 4.899 4.470 0.000 0.000 0.248 57 S C 0.037 174.556 174.600 -0.135 0.000 1.036 57 S CA -0.301 57.861 58.200 -0.062 0.000 1.061 57 S CB -0.176 62.999 63.200 -0.042 0.000 1.037 57 S HN 0.642 nan 8.310 nan 0.000 0.584 58 N N 2.379 120.891 118.700 -0.314 0.000 2.419 58 N HA 0.360 5.100 4.740 0.000 0.000 0.264 58 N C -0.778 174.577 175.510 -0.259 0.000 1.031 58 N CA -0.243 52.547 53.050 -0.435 0.000 0.951 58 N CB 1.431 39.306 38.487 -1.020 0.000 1.101 58 N HN 0.347 nan 8.380 nan 0.000 0.488 59 L N 1.912 123.108 121.223 -0.044 0.000 2.416 59 L HA 0.213 4.553 4.340 0.000 0.000 0.272 59 L C 1.189 178.185 176.870 0.210 0.000 1.161 59 L CA -0.318 54.572 54.840 0.083 0.000 0.845 59 L CB 0.524 42.633 42.059 0.083 0.000 1.119 59 L HN 0.500 nan 8.230 nan 0.000 0.464 60 A N 2.445 125.408 122.820 0.238 0.000 2.249 60 A HA 0.437 4.757 4.320 0.000 0.000 0.281 60 A C 0.304 177.964 177.584 0.125 0.000 1.127 60 A CA -0.336 51.843 52.037 0.236 0.000 0.833 60 A CB 0.373 19.477 19.000 0.173 0.000 1.140 60 A HN 0.756 nan 8.150 nan 0.000 0.502 61 S N -0.809 114.935 115.700 0.074 0.000 2.533 61 S HA 0.429 4.899 4.470 0.000 0.000 0.282 61 S C 1.087 175.710 174.600 0.038 0.000 1.304 61 S CA 0.217 58.446 58.200 0.047 0.000 1.063 61 S CB 0.365 63.576 63.200 0.019 0.000 0.881 61 S HN 2.562 nan 8.310 nan 0.000 0.493 62 G N 1.410 110.235 108.800 0.042 0.000 2.168 62 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 62 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 62 G C 0.035 174.965 174.900 0.050 0.000 0.977 62 G CA 0.072 45.196 45.100 0.040 0.000 0.659 62 G HN 1.234 nan 8.290 nan 0.000 0.533 63 V N 3.291 123.238 119.914 0.055 0.000 2.406 63 V HA 0.431 4.551 4.120 0.000 0.000 0.272 63 V C -0.812 175.369 176.094 0.145 0.000 1.043 63 V CA -1.309 61.029 62.300 0.064 0.000 0.915 63 V CB 1.227 33.054 31.823 0.006 0.000 0.988 63 V HN 0.297 nan 8.190 nan 0.000 0.466 64 P HA 0.097 nan 4.420 nan 0.000 0.271 64 P C 0.389 177.820 177.300 0.219 0.000 1.218 64 P CA -0.355 62.865 63.100 0.200 0.000 0.780 64 P CB 0.440 32.257 31.700 0.193 0.000 0.901 65 N N 1.697 120.465 118.700 0.113 0.000 2.627 65 N HA -0.076 4.664 4.740 0.000 0.000 0.196 65 N C 1.014 176.539 175.510 0.024 0.000 1.268 65 N CA -0.258 52.840 53.050 0.079 0.000 0.904 65 N CB -0.215 38.297 38.487 0.041 0.000 1.016 65 N HN 0.328 nan 8.380 nan 0.000 0.448 66 R N -0.351 120.138 120.500 -0.019 0.000 2.235 66 R HA 0.065 4.405 4.340 0.000 0.000 0.213 66 R C -0.278 175.818 176.300 -0.340 0.000 1.059 66 R CA 0.555 56.529 56.100 -0.210 0.000 0.997 66 R CB -0.005 30.092 30.300 -0.338 0.000 0.884 66 R HN 0.205 nan 8.270 nan 0.000 0.462 67 F N 0.581 120.504 119.950 -0.045 0.000 2.404 67 F HA 0.225 4.752 4.527 0.000 0.000 0.339 67 F C 0.556 176.307 175.800 -0.082 0.000 1.105 67 F CA -0.404 57.550 58.000 -0.077 0.000 1.087 67 F CB 1.642 40.619 39.000 -0.039 0.000 1.143 67 F HN -0.141 nan 8.300 nan 0.000 0.491 68 S N 0.988 116.707 115.700 0.032 0.000 2.565 68 S HA 0.738 5.208 4.470 0.000 0.000 0.269 68 S C -1.137 173.418 174.600 -0.074 0.000 1.153 68 S CA -0.870 57.324 58.200 -0.010 0.000 0.835 68 S CB 1.786 64.971 63.200 -0.026 0.000 1.122 68 S HN 0.568 nan 8.310 nan 0.000 0.462 69 S N 0.625 116.308 115.700 -0.028 0.000 2.536 69 S HA 0.897 5.367 4.470 0.000 0.000 0.287 69 S C -0.797 173.853 174.600 0.083 0.000 1.101 69 S CA -0.031 58.174 58.200 0.008 0.000 0.950 69 S CB 1.307 64.578 63.200 0.118 0.000 1.056 69 S HN 1.726 nan 8.310 nan 0.000 0.481 70 S N 2.268 118.047 115.700 0.130 0.000 2.651 70 S HA 1.027 5.497 4.470 0.000 0.000 0.279 70 S C -0.009 174.721 174.600 0.217 0.000 1.148 70 S CA -0.156 58.125 58.200 0.134 0.000 0.837 70 S CB 1.101 64.342 63.200 0.068 0.000 1.138 70 S HN 1.968 nan 8.310 nan 0.000 0.478 71 G N 0.510 109.416 108.800 0.176 0.000 2.361 71 G HA2 0.401 4.361 3.960 0.000 0.000 0.331 71 G HA3 0.401 4.361 3.960 0.000 0.000 0.331 71 G C -0.257 174.729 174.900 0.143 0.000 1.324 71 G CA -0.050 45.145 45.100 0.159 0.000 0.984 71 G HN 1.772 nan 8.290 nan 0.000 0.586 72 S N -1.165 114.548 115.700 0.022 0.000 2.337 72 S HA 0.669 5.139 4.470 0.000 0.000 0.258 72 S C 1.869 176.540 174.600 0.119 0.000 1.178 72 S CA 0.903 59.118 58.200 0.025 0.000 1.023 72 S CB 0.723 63.888 63.200 -0.059 0.000 1.136 72 S HN 2.112 nan 8.310 nan 0.000 0.458 73 G N -0.281 108.560 108.800 0.068 0.000 2.603 73 G HA2 0.160 4.120 3.960 0.000 0.000 0.214 73 G HA3 0.160 4.120 3.960 0.000 0.000 0.214 73 G C 1.159 176.142 174.900 0.139 0.000 1.140 73 G CA 0.894 46.107 45.100 0.188 0.000 0.800 73 G HN 0.917 nan 8.290 nan 0.000 0.533 74 T N -3.786 110.629 114.554 -0.231 0.000 2.975 74 T HA 0.254 4.604 4.350 0.000 0.000 0.261 74 T C -0.108 174.087 174.700 -0.841 0.000 0.984 74 T CA -0.212 61.674 62.100 -0.357 0.000 0.911 74 T CB 0.808 69.587 68.868 -0.148 0.000 1.127 74 T HN -0.008 nan 8.240 nan 0.000 0.514 75 D N 0.983 120.725 120.400 -1.096 0.000 2.593 75 D HA 0.518 5.158 4.640 0.000 0.000 0.251 75 D C -1.399 174.368 176.300 -0.888 0.000 1.140 75 D CA -0.295 53.206 54.000 -0.833 0.000 0.855 75 D CB 1.827 42.423 40.800 -0.341 0.000 1.267 75 D HN 0.273 nan 8.370 nan 0.000 0.532 76 F N -0.137 119.874 119.950 0.103 0.000 2.620 76 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 76 F C 0.344 176.295 175.800 0.253 0.000 1.069 76 F CA -0.798 57.314 58.000 0.187 0.000 0.953 76 F CB 2.138 41.288 39.000 0.250 0.000 1.322 76 F HN -0.111 nan 8.300 nan 0.000 0.479 77 T N 2.474 117.287 114.554 0.432 0.000 3.011 77 T HA 0.437 4.787 4.350 0.000 0.000 0.303 77 T C -1.499 173.201 174.700 -0.000 0.000 0.997 77 T CA -0.418 61.810 62.100 0.212 0.000 1.007 77 T CB 1.586 70.504 68.868 0.083 0.000 1.017 77 T HN 0.537 nan 8.240 nan 0.000 0.443 78 L N 3.994 124.988 121.223 -0.382 0.000 2.276 78 L HA 0.625 4.965 4.340 0.000 0.000 0.286 78 L C -0.305 176.311 176.870 -0.423 0.000 1.061 78 L CA -0.069 54.297 54.840 -0.790 0.000 0.807 78 L CB 0.335 41.410 42.059 -1.639 0.000 1.177 78 L HN 0.418 nan 8.230 nan 0.000 0.429 79 R N 6.340 126.660 120.500 -0.300 0.000 2.445 79 R HA 0.554 4.894 4.340 0.000 0.000 0.308 79 R C -1.188 174.950 176.300 -0.270 0.000 0.961 79 R CA -0.531 55.430 56.100 -0.232 0.000 0.862 79 R CB 1.582 31.791 30.300 -0.152 0.000 1.144 79 R HN 0.685 nan 8.270 nan 0.000 0.447 80 I N 2.203 122.581 120.570 -0.321 0.000 2.411 80 I HA 0.146 4.316 4.170 0.000 0.000 0.284 80 I C 0.561 176.470 176.117 -0.347 0.000 1.012 80 I CA -0.530 60.489 61.300 -0.468 0.000 1.119 80 I CB 1.762 39.448 38.000 -0.522 0.000 1.261 80 I HN 0.538 nan 8.210 nan 0.000 0.448 81 S N 5.376 120.881 115.700 -0.325 0.000 2.610 81 S HA 0.485 4.955 4.470 0.000 0.000 0.273 81 S C 0.538 175.011 174.600 -0.211 0.000 1.274 81 S CA -0.663 57.407 58.200 -0.216 0.000 1.023 81 S CB 1.077 64.180 63.200 -0.162 0.000 0.962 81 S HN 0.721 nan 8.310 nan 0.000 0.523 82 R N 0.034 120.447 120.500 -0.145 0.000 3.158 82 R HA -0.113 4.227 4.340 0.000 0.000 0.244 82 R C -0.546 175.678 176.300 -0.127 0.000 0.900 82 R CA 0.357 56.387 56.100 -0.116 0.000 0.618 82 R CB -2.315 27.928 30.300 -0.096 0.000 1.061 82 R HN 0.572 nan 8.270 nan 0.000 0.471 83 V N 1.388 121.223 119.914 -0.132 0.000 2.726 83 V HA -0.161 3.959 4.120 0.000 0.000 0.304 83 V C 1.241 177.294 176.094 -0.067 0.000 1.115 83 V CA 1.207 63.438 62.300 -0.115 0.000 1.264 83 V CB 0.373 32.142 31.823 -0.091 0.000 0.867 83 V HN 0.312 nan 8.190 nan 0.000 0.498 84 E N 2.840 123.014 120.200 -0.042 0.000 2.235 84 E HA 0.597 4.947 4.350 0.000 0.000 0.265 84 E C 0.983 177.587 176.600 0.006 0.000 0.940 84 E CA -0.279 56.113 56.400 -0.015 0.000 0.819 84 E CB 1.646 31.347 29.700 0.002 0.000 1.206 84 E HN 0.630 nan 8.360 nan 0.000 0.409 85 A N 1.819 124.639 122.820 -0.001 0.000 1.940 85 A HA -0.255 4.066 4.320 0.000 0.000 0.219 85 A C 1.800 179.397 177.584 0.021 0.000 1.176 85 A CA 2.065 54.100 52.037 -0.002 0.000 0.631 85 A CB -0.748 18.241 19.000 -0.019 0.000 0.814 85 A HN 0.782 nan 8.150 nan 0.000 0.446 86 E N -0.572 119.650 120.200 0.036 0.000 2.516 86 E HA -0.136 4.214 4.350 0.000 0.000 0.199 86 E C 0.210 176.871 176.600 0.102 0.000 1.069 86 E CA 0.883 57.316 56.400 0.055 0.000 0.876 86 E CB -0.236 29.497 29.700 0.055 0.000 0.843 86 E HN 0.461 nan 8.360 nan 0.000 0.530 87 D N 1.556 122.034 120.400 0.129 0.000 2.355 87 D HA -0.023 4.617 4.640 0.000 0.000 0.218 87 D C 0.820 177.276 176.300 0.259 0.000 1.004 87 D CA 0.432 54.575 54.000 0.238 0.000 0.880 87 D CB 0.242 41.169 40.800 0.212 0.000 0.911 87 D HN 0.211 nan 8.370 nan 0.000 0.528 88 V N -1.208 118.797 119.914 0.152 0.000 2.788 88 V HA 0.554 4.675 4.120 0.000 0.000 0.307 88 V C 0.842 176.999 176.094 0.106 0.000 1.069 88 V CA 0.198 62.583 62.300 0.141 0.000 1.173 88 V CB 0.594 32.459 31.823 0.070 0.000 0.925 88 V HN 0.264 nan 8.190 nan 0.000 0.492 89 G N 2.351 111.213 108.800 0.102 0.000 2.352 89 G HA2 0.382 4.342 3.960 0.000 0.000 0.283 89 G HA3 0.382 4.342 3.960 0.000 0.000 0.283 89 G C -1.356 173.510 174.900 -0.057 0.000 1.308 89 G CA -0.269 44.820 45.100 -0.018 0.000 0.892 89 G HN 1.324 nan 8.290 nan 0.000 0.504 90 V N 0.687 120.497 119.914 -0.173 0.000 2.384 90 V HA 0.565 4.685 4.120 0.000 0.000 0.287 90 V C -1.059 174.788 176.094 -0.412 0.000 1.020 90 V CA -0.645 61.518 62.300 -0.228 0.000 0.850 90 V CB 1.029 32.719 31.823 -0.221 0.000 0.987 90 V HN 0.566 nan 8.190 nan 0.000 0.436 91 Y N 4.294 124.461 120.300 -0.221 0.000 2.335 91 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 91 Y C -0.296 175.454 175.900 -0.250 0.000 0.987 91 Y CA -0.474 57.565 58.100 -0.102 0.000 1.140 91 Y CB 0.993 39.469 38.460 0.026 0.000 1.173 91 Y HN 0.534 nan 8.280 nan 0.000 0.486 92 Y N 2.086 122.308 120.300 -0.131 0.000 2.409 92 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 92 Y C 0.271 175.919 175.900 -0.420 0.000 1.033 92 Y CA -1.232 56.624 58.100 -0.407 0.000 1.094 92 Y CB 1.257 39.056 38.460 -1.101 0.000 1.210 92 Y HN 0.700 nan 8.280 nan 0.000 0.456 93 c N 0.817 119.178 118.600 -0.397 0.000 2.399 93 c HA 1.043 5.613 4.570 0.000 0.000 0.348 93 c C -0.055 173.676 174.090 -0.599 0.000 1.183 93 c CA -0.712 55.048 56.329 -0.948 0.000 2.023 93 c CB 0.545 42.218 42.510 -1.394 0.000 2.361 93 c HN 1.079 nan 8.230 nan 0.000 0.521 94 A N 1.684 124.027 122.820 -0.795 0.000 2.566 94 A HA 0.783 5.104 4.320 0.000 0.000 0.290 94 A C -1.527 175.656 177.584 -0.669 0.000 1.071 94 A CA -0.536 51.091 52.037 -0.683 0.000 0.658 94 A CB 1.247 19.832 19.000 -0.691 0.000 1.285 94 A HN 1.286 nan 8.150 nan 0.000 0.427 95 Q N 0.334 119.922 119.800 -0.354 0.000 2.365 95 Q HA 0.658 4.998 4.340 0.000 0.000 0.269 95 Q C -0.735 175.330 176.000 0.109 0.000 1.061 95 Q CA -0.486 55.262 55.803 -0.091 0.000 0.816 95 Q CB 1.413 30.096 28.738 -0.091 0.000 1.325 95 Q HN 0.629 nan 8.270 nan 0.000 0.446 96 N N 2.795 121.636 118.700 0.234 0.000 2.553 96 N HA 0.095 4.836 4.740 0.000 0.000 0.298 96 N C -0.644 174.890 175.510 0.039 0.000 1.596 96 N CA -0.314 52.826 53.050 0.151 0.000 0.910 96 N CB 0.384 38.962 38.487 0.152 0.000 1.336 96 N HN 0.631 nan 8.380 nan 0.000 0.497 97 L N 0.528 121.774 121.223 0.038 0.000 2.168 97 L HA 0.318 4.658 4.340 0.000 0.000 0.203 97 L C 0.283 177.105 176.870 -0.080 0.000 1.078 97 L CA 1.426 56.246 54.840 -0.033 0.000 0.780 97 L CB 0.014 42.128 42.059 0.092 0.000 0.939 97 L HN 0.440 nan 8.230 nan 0.000 0.451 98 E N -1.623 118.548 120.200 -0.048 0.000 2.437 98 E HA 0.347 4.697 4.350 0.000 0.000 0.280 98 E C -1.286 175.285 176.600 -0.048 0.000 1.044 98 E CA -0.887 55.484 56.400 -0.049 0.000 0.826 98 E CB 0.805 30.487 29.700 -0.030 0.000 1.358 98 E HN -0.000 nan 8.360 nan 0.000 0.459 99 L N 1.420 122.619 121.223 -0.041 0.000 2.375 99 L HA 0.481 4.821 4.340 0.000 0.000 0.271 99 L C -1.778 175.075 176.870 -0.030 0.000 1.107 99 L CA -1.823 52.995 54.840 -0.036 0.000 0.806 99 L CB 0.437 42.481 42.059 -0.026 0.000 1.146 99 L HN 0.510 nan 8.230 nan 0.000 0.447 100 P HA 0.324 nan 4.420 nan 0.000 0.281 100 P C -2.724 174.534 177.300 -0.069 0.000 1.249 100 P CA -1.781 61.303 63.100 -0.027 0.000 0.810 100 P CB 0.359 32.055 31.700 -0.006 0.000 1.008 101 P HA 0.139 nan 4.420 nan 0.000 0.268 101 P C -0.271 176.773 177.300 -0.427 0.000 1.204 101 P CA 0.424 63.381 63.100 -0.238 0.000 0.768 101 P CB 0.213 31.836 31.700 -0.128 0.000 0.842 102 T N -0.078 114.082 114.554 -0.657 0.000 2.906 102 T HA 0.800 5.150 4.350 0.000 0.000 0.295 102 T C -0.913 173.271 174.700 -0.860 0.000 1.061 102 T CA -0.671 61.095 62.100 -0.556 0.000 1.000 102 T CB 0.915 69.661 68.868 -0.203 0.000 1.103 102 T HN 0.058 nan 8.240 nan 0.000 0.486 103 F N -0.263 119.695 119.950 0.013 0.000 2.588 103 F HA 0.747 5.274 4.527 0.000 0.000 0.314 103 F C 0.868 176.677 175.800 0.015 0.000 1.069 103 F CA -1.133 56.871 58.000 0.007 0.000 0.931 103 F CB 1.524 40.567 39.000 0.072 0.000 1.260 103 F HN 1.001 nan 8.300 nan 0.000 0.465 104 G N -0.180 108.723 108.800 0.171 0.000 2.599 104 G HA2 0.407 4.367 3.960 0.000 0.000 0.264 104 G HA3 0.407 4.367 3.960 0.000 0.000 0.264 104 G C 0.873 175.908 174.900 0.224 0.000 1.200 104 G CA -0.265 44.903 45.100 0.113 0.000 0.896 104 G HN 1.003 nan 8.290 nan 0.000 0.536 105 G N -1.200 107.676 108.800 0.126 0.000 2.744 105 G HA2 0.463 4.423 3.960 0.000 0.000 0.211 105 G HA3 0.463 4.423 3.960 0.000 0.000 0.211 105 G C 1.005 175.922 174.900 0.027 0.000 1.143 105 G CA 0.912 46.088 45.100 0.126 0.000 0.788 105 G HN 1.959 nan 8.290 nan 0.000 0.534 106 G N -1.423 107.271 108.800 -0.175 0.000 2.767 106 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 106 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 106 G C -0.475 174.165 174.900 -0.434 0.000 1.213 106 G CA -0.319 44.311 45.100 -0.783 0.000 0.803 106 G HN 0.585 nan 8.290 nan 0.000 0.603 107 T N 2.483 116.841 114.554 -0.328 0.000 2.786 107 T HA 0.497 4.847 4.350 0.000 0.000 0.283 107 T C 0.435 175.072 174.700 -0.105 0.000 0.992 107 T CA -0.548 61.453 62.100 -0.166 0.000 0.954 107 T CB 1.505 70.369 68.868 -0.007 0.000 0.934 107 T HN 0.755 nan 8.240 nan 0.000 0.440 108 K N 3.410 123.707 120.400 -0.172 0.000 2.339 108 K HA 0.358 4.678 4.320 0.000 0.000 0.286 108 K C -0.395 176.288 176.600 0.138 0.000 1.050 108 K CA -0.731 55.544 56.287 -0.021 0.000 0.956 108 K CB 0.391 32.854 32.500 -0.061 0.000 0.990 108 K HN 0.350 nan 8.250 nan 0.000 0.475 109 L N 4.635 125.991 121.223 0.220 0.000 2.281 109 L HA 0.226 4.566 4.340 0.000 0.000 0.285 109 L C -0.881 176.107 176.870 0.196 0.000 1.074 109 L CA 0.481 55.444 54.840 0.205 0.000 0.817 109 L CB 0.807 43.029 42.059 0.272 0.000 1.168 109 L HN 0.671 nan 8.230 nan 0.000 0.434 110 E N 5.804 126.116 120.200 0.186 0.000 2.166 110 E HA 0.408 4.758 4.350 0.000 0.000 0.275 110 E C -0.875 175.817 176.600 0.154 0.000 0.941 110 E CA -0.880 55.647 56.400 0.210 0.000 0.784 110 E CB 1.965 31.819 29.700 0.257 0.000 1.115 110 E HN 0.422 nan 8.360 nan 0.000 0.399 111 I N 2.503 123.154 120.570 0.134 0.000 2.428 111 I HA 0.203 4.373 4.170 0.000 0.000 0.296 111 I C 0.380 176.532 176.117 0.058 0.000 0.985 111 I CA -0.593 60.743 61.300 0.060 0.000 1.260 111 I CB 1.038 39.036 38.000 -0.003 0.000 1.389 111 I HN 0.446 nan 8.210 nan 0.000 0.484 112 K N 6.987 127.396 120.400 0.016 0.000 2.174 112 K HA 0.596 4.916 4.320 0.000 0.000 0.275 112 K C -0.391 176.089 176.600 -0.201 0.000 1.015 112 K CA -0.403 55.877 56.287 -0.011 0.000 0.933 112 K CB 1.326 33.849 32.500 0.039 0.000 1.025 112 K HN 0.855 nan 8.250 nan 0.000 0.463 113 R N 1.167 121.405 120.500 -0.436 0.000 2.781 113 R HA 0.577 4.917 4.340 0.000 0.000 0.268 113 R C -1.467 174.648 176.300 -0.309 0.000 1.047 113 R CA -1.114 54.731 56.100 -0.425 0.000 0.925 113 R CB 0.628 30.586 30.300 -0.570 0.000 1.246 113 R HN 0.487 nan 8.270 nan 0.000 0.456 114 A N 1.079 123.807 122.820 -0.153 0.000 2.407 114 A HA 0.285 4.605 4.320 0.000 0.000 0.248 114 A C -0.665 176.983 177.584 0.107 0.000 1.082 114 A CA -0.290 51.745 52.037 -0.004 0.000 0.785 114 A CB -0.148 18.855 19.000 0.004 0.000 1.020 114 A HN 0.690 nan 8.150 nan 0.000 0.489 115 D N 0.050 120.572 120.400 0.203 0.000 2.364 115 D HA 0.431 5.071 4.640 0.000 0.000 0.236 115 D C 0.138 176.583 176.300 0.241 0.000 1.221 115 D CA 1.784 55.955 54.000 0.285 0.000 0.891 115 D CB 0.377 41.271 40.800 0.157 0.000 1.190 115 D HN 0.912 nan 8.370 nan 0.000 0.449 116 A N -0.017 122.990 122.820 0.311 0.000 2.547 116 A HA 0.616 4.936 4.320 0.000 0.000 0.300 116 A C -0.952 176.852 177.584 0.367 0.000 1.061 116 A CA -0.553 51.650 52.037 0.277 0.000 0.808 116 A CB 0.736 19.883 19.000 0.245 0.000 1.304 116 A HN 0.610 nan 8.150 nan 0.000 0.393 117 A N 3.996 126.981 122.820 0.275 0.000 2.388 117 A HA 0.757 5.077 4.320 0.000 0.000 0.257 117 A C -2.032 175.685 177.584 0.221 0.000 1.095 117 A CA -1.221 50.981 52.037 0.275 0.000 0.791 117 A CB -0.285 18.818 19.000 0.171 0.000 1.029 117 A HN 0.624 nan 8.150 nan 0.000 0.489 118 P HA 0.140 nan 4.420 nan 0.000 0.271 118 P C -0.448 176.921 177.300 0.114 0.000 1.218 118 P CA 0.073 63.270 63.100 0.161 0.000 0.780 118 P CB 0.557 32.227 31.700 -0.049 0.000 0.901 119 T N 2.420 117.061 114.554 0.145 0.000 2.739 119 T HA 0.223 4.573 4.350 0.000 0.000 0.298 119 T C 0.318 175.089 174.700 0.118 0.000 0.929 119 T CA -0.229 61.940 62.100 0.115 0.000 1.014 119 T CB -0.190 68.750 68.868 0.120 0.000 0.914 119 T HN 0.100 nan 8.240 nan 0.000 0.509 120 V N 3.950 123.906 119.914 0.070 0.000 2.432 120 V HA 0.442 4.562 4.120 0.000 0.000 0.275 120 V C 0.328 176.449 176.094 0.045 0.000 1.043 120 V CA -0.464 61.867 62.300 0.052 0.000 0.925 120 V CB 1.323 33.136 31.823 -0.017 0.000 0.985 120 V HN 0.861 nan 8.190 nan 0.000 0.466 121 S N 5.437 121.186 115.700 0.082 0.000 2.672 121 S HA 0.610 5.080 4.470 0.000 0.000 0.291 121 S C -0.579 173.944 174.600 -0.128 0.000 1.145 121 S CA -0.352 57.838 58.200 -0.016 0.000 1.013 121 S CB 1.551 64.871 63.200 0.200 0.000 1.017 121 S HN 0.680 nan 8.310 nan 0.000 0.487 122 I N 3.118 123.478 120.570 -0.350 0.000 2.607 122 I HA 0.720 4.890 4.170 0.000 0.000 0.305 122 I C -1.801 173.944 176.117 -0.621 0.000 0.995 122 I CA -1.033 60.124 61.300 -0.238 0.000 1.148 122 I CB 0.975 38.970 38.000 -0.008 0.000 1.323 122 I HN 0.523 nan 8.210 nan 0.000 0.461 123 F N 6.429 126.288 119.950 -0.151 0.000 2.561 123 F HA 0.547 5.074 4.527 0.000 0.000 0.313 123 F C -2.351 173.231 175.800 -0.362 0.000 1.126 123 F CA -2.082 55.764 58.000 -0.256 0.000 0.918 123 F CB 1.586 40.460 39.000 -0.210 0.000 1.199 123 F HN 0.237 nan 8.300 nan 0.000 0.444 124 P HA 0.317 nan 4.420 nan 0.000 0.278 124 P C -2.761 174.356 177.300 -0.305 0.000 1.258 124 P CA -1.861 60.886 63.100 -0.588 0.000 0.811 124 P CB 0.562 31.724 31.700 -0.897 0.000 1.063 125 P HA -0.021 nan 4.420 nan 0.000 0.264 125 P C 0.356 177.546 177.300 -0.182 0.000 1.179 125 P CA 0.642 63.544 63.100 -0.331 0.000 0.763 125 P CB 0.123 31.489 31.700 -0.555 0.000 0.806 126 S N 1.522 117.142 115.700 -0.132 0.000 2.580 126 S HA 0.126 4.596 4.470 0.000 0.000 0.274 126 S C 1.610 176.177 174.600 -0.055 0.000 1.329 126 S CA 0.105 58.258 58.200 -0.078 0.000 1.036 126 S CB 0.179 63.337 63.200 -0.069 0.000 0.919 126 S HN 0.503 nan 8.310 nan 0.000 0.515 127 S N 3.355 119.038 115.700 -0.028 0.000 2.370 127 S HA -0.170 4.300 4.470 0.000 0.000 0.226 127 S C 1.357 175.949 174.600 -0.014 0.000 1.033 127 S CA 1.479 59.674 58.200 -0.009 0.000 1.011 127 S CB -0.780 62.420 63.200 0.000 0.000 0.852 127 S HN 0.869 nan 8.310 nan 0.000 0.457 128 E N 1.157 121.344 120.200 -0.021 0.000 2.153 128 E HA -0.210 4.140 4.350 0.000 0.000 0.194 128 E C 2.323 178.907 176.600 -0.028 0.000 0.988 128 E CA 1.234 57.622 56.400 -0.021 0.000 0.811 128 E CB -0.221 29.465 29.700 -0.023 0.000 0.746 128 E HN 0.795 nan 8.360 nan 0.000 0.466 129 Q N 0.863 120.638 119.800 -0.042 0.000 2.137 129 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 129 Q C 2.192 178.166 176.000 -0.044 0.000 0.960 129 Q CA 0.649 56.420 55.803 -0.053 0.000 0.847 129 Q CB 0.109 28.797 28.738 -0.083 0.000 0.915 129 Q HN 0.283 nan 8.270 nan 0.000 0.448 130 L N 0.814 122.016 121.223 -0.036 0.000 2.093 130 L HA -0.127 4.213 4.340 0.000 0.000 0.208 130 L C 2.619 179.493 176.870 0.007 0.000 1.085 130 L CA 1.599 56.435 54.840 -0.007 0.000 0.755 130 L CB -0.708 41.367 42.059 0.026 0.000 0.904 130 L HN 0.433 nan 8.230 nan 0.000 0.435 131 T N -3.739 110.816 114.554 0.002 0.000 3.025 131 T HA -0.122 4.229 4.350 0.000 0.000 0.270 131 T C 1.658 176.358 174.700 0.001 0.000 1.126 131 T CA 1.162 63.265 62.100 0.005 0.000 1.105 131 T CB -0.333 68.536 68.868 0.001 0.000 0.884 131 T HN 0.434 nan 8.240 nan 0.000 0.522 132 S N -0.561 115.135 115.700 -0.006 0.000 2.540 132 S HA 0.551 5.021 4.470 0.000 0.000 0.218 132 S C 1.826 176.422 174.600 -0.006 0.000 0.977 132 S CA 0.274 58.469 58.200 -0.008 0.000 0.918 132 S CB -0.080 63.110 63.200 -0.016 0.000 0.806 132 S HN 1.067 nan 8.310 nan 0.000 0.496 133 G N 0.572 109.372 108.800 -0.001 0.000 2.234 133 G HA2 -0.130 3.830 3.960 0.000 0.000 0.235 133 G HA3 -0.130 3.830 3.960 0.000 0.000 0.235 133 G C 0.545 175.443 174.900 -0.004 0.000 0.997 133 G CA -0.178 44.925 45.100 0.005 0.000 0.623 133 G HN 1.084 nan 8.290 nan 0.000 0.514 134 G N -0.330 108.455 108.800 -0.025 0.000 2.599 134 G HA2 0.697 4.657 3.960 0.000 0.000 0.264 134 G HA3 0.697 4.657 3.960 0.000 0.000 0.264 134 G C 0.076 174.927 174.900 -0.081 0.000 1.200 134 G CA 0.523 45.593 45.100 -0.050 0.000 0.896 134 G HN 1.824 nan 8.290 nan 0.000 0.536 135 A N 0.151 122.893 122.820 -0.131 0.000 2.562 135 A HA 0.584 4.904 4.320 0.000 0.000 0.297 135 A C -0.231 177.177 177.584 -0.293 0.000 1.100 135 A CA 0.034 51.919 52.037 -0.254 0.000 0.914 135 A CB 0.412 19.273 19.000 -0.232 0.000 1.490 135 A HN 1.773 nan 8.150 nan 0.000 0.391 136 S N 0.821 116.345 115.700 -0.293 0.000 2.502 136 S HA 0.769 5.239 4.470 0.000 0.000 0.304 136 S C -0.627 173.806 174.600 -0.279 0.000 1.097 136 S CA -0.708 57.333 58.200 -0.265 0.000 1.045 136 S CB 1.709 64.797 63.200 -0.187 0.000 1.019 136 S HN 1.759 nan 8.310 nan 0.000 0.481 137 V N 3.969 123.721 119.914 -0.271 0.000 2.435 137 V HA 0.746 4.866 4.120 0.000 0.000 0.290 137 V C -0.889 175.212 176.094 0.011 0.000 1.030 137 V CA -0.372 61.856 62.300 -0.120 0.000 0.881 137 V CB 1.291 33.105 31.823 -0.015 0.000 0.983 137 V HN 0.917 nan 8.190 nan 0.000 0.445 138 V N 5.975 125.934 119.914 0.075 0.000 2.680 138 V HA 0.691 4.811 4.120 0.000 0.000 0.309 138 V C -0.318 175.816 176.094 0.065 0.000 1.052 138 V CA -0.492 61.822 62.300 0.024 0.000 0.908 138 V CB 1.743 33.429 31.823 -0.229 0.000 1.001 138 V HN 1.176 nan 8.190 nan 0.000 0.431 139 c N 2.292 120.860 118.600 -0.053 0.000 2.752 139 c HA 0.782 5.352 4.570 0.000 0.000 0.360 139 c C -1.114 172.892 174.090 -0.140 0.000 1.081 139 c CA -0.961 55.309 56.329 -0.100 0.000 1.272 139 c CB 0.160 42.638 42.510 -0.054 0.000 1.754 139 c HN 0.534 nan 8.230 nan 0.000 0.483 140 F N 2.552 122.612 119.950 0.183 0.000 2.404 140 F HA 0.728 5.255 4.527 0.000 0.000 0.339 140 F C 0.061 175.911 175.800 0.084 0.000 1.105 140 F CA -1.299 56.776 58.000 0.124 0.000 1.087 140 F CB 1.369 40.459 39.000 0.151 0.000 1.143 140 F HN 0.363 nan 8.300 nan 0.000 0.491 141 L N 3.923 125.313 121.223 0.280 0.000 2.356 141 L HA 0.344 4.684 4.340 0.000 0.000 0.264 141 L C -0.375 176.707 176.870 0.353 0.000 1.029 141 L CA -0.351 54.583 54.840 0.157 0.000 0.897 141 L CB 0.213 42.227 42.059 -0.076 0.000 1.256 141 L HN 0.547 nan 8.230 nan 0.000 0.444 142 N N 1.726 120.617 118.700 0.318 0.000 2.489 142 N HA 0.328 5.068 4.740 0.000 0.000 0.284 142 N C -0.324 175.373 175.510 0.312 0.000 1.158 142 N CA -0.918 52.310 53.050 0.296 0.000 0.965 142 N CB 0.606 39.187 38.487 0.156 0.000 1.195 142 N HN 0.398 nan 8.380 nan 0.000 0.506 143 N N 0.320 119.132 118.700 0.188 0.000 2.686 143 N HA -0.208 4.532 4.740 0.000 0.000 0.261 143 N C -1.456 174.190 175.510 0.227 0.000 1.001 143 N CA 0.787 53.908 53.050 0.118 0.000 0.764 143 N CB -1.378 37.163 38.487 0.091 0.000 0.898 143 N HN 0.384 nan 8.380 nan 0.000 0.544 144 F N -2.027 118.027 119.950 0.175 0.000 2.541 144 F HA 0.854 5.381 4.527 0.000 0.000 0.331 144 F C -0.230 175.803 175.800 0.389 0.000 1.057 144 F CA -1.544 56.577 58.000 0.202 0.000 0.975 144 F CB 1.318 40.314 39.000 -0.006 0.000 1.246 144 F HN 0.030 nan 8.300 nan 0.000 0.484 145 Y N 1.044 121.637 120.300 0.488 0.000 2.474 145 Y HA 0.494 5.044 4.550 0.000 0.000 0.326 145 Y C -2.989 173.171 175.900 0.434 0.000 1.160 145 Y CA -2.274 56.065 58.100 0.397 0.000 1.056 145 Y CB 2.184 40.789 38.460 0.241 0.000 1.330 145 Y HN 0.429 nan 8.280 nan 0.000 0.447 146 P HA 0.044 nan 4.420 nan 0.000 0.285 146 P C 0.071 177.244 177.300 -0.211 0.000 1.282 146 P CA 0.039 62.670 63.100 -0.780 0.000 0.778 146 P CB 0.661 32.043 31.700 -0.530 0.000 1.222 147 K N -0.447 119.623 120.400 -0.550 0.000 2.365 147 K HA 0.009 4.329 4.320 0.000 0.000 0.197 147 K C -0.522 176.023 176.600 -0.091 0.000 1.042 147 K CA 1.106 57.016 56.287 -0.629 0.000 0.987 147 K CB -0.933 30.710 32.500 -1.428 0.000 0.779 147 K HN 0.234 nan 8.250 nan 0.000 0.484 148 D N 1.592 121.939 120.400 -0.088 0.000 2.371 148 D HA 0.303 4.944 4.640 0.000 0.000 0.256 148 D C -0.458 175.912 176.300 0.116 0.000 1.193 148 D CA 0.353 54.337 54.000 -0.027 0.000 0.881 148 D CB 0.644 41.401 40.800 -0.072 0.000 1.143 148 D HN 0.245 nan 8.370 nan 0.000 0.473 149 I N 1.605 122.208 120.570 0.055 0.000 3.149 149 I HA 0.382 4.552 4.170 0.000 0.000 0.310 149 I C -1.821 174.308 176.117 0.021 0.000 1.343 149 I CA -0.946 60.340 61.300 -0.022 0.000 0.955 149 I CB 2.012 39.772 38.000 -0.400 0.000 1.309 149 I HN 0.453 nan 8.210 nan 0.000 0.478 150 N N 3.139 121.830 118.700 -0.015 0.000 2.406 150 N HA 0.529 5.269 4.740 0.000 0.000 0.283 150 N C -1.837 173.662 175.510 -0.019 0.000 1.074 150 N CA -0.629 52.440 53.050 0.032 0.000 0.916 150 N CB 2.140 40.648 38.487 0.035 0.000 1.639 150 N HN 0.340 nan 8.380 nan 0.000 0.485 151 V N 0.843 120.759 119.914 0.004 0.000 2.667 151 V HA 0.690 4.810 4.120 0.000 0.000 0.308 151 V C -0.816 175.249 176.094 -0.048 0.000 1.048 151 V CA -0.554 61.699 62.300 -0.078 0.000 0.928 151 V CB 1.599 33.356 31.823 -0.110 0.000 1.004 151 V HN 0.874 nan 8.190 nan 0.000 0.444 152 K N 4.865 125.181 120.400 -0.139 0.000 2.468 152 K HA 0.455 4.775 4.320 0.000 0.000 0.252 152 K C -2.011 174.497 176.600 -0.153 0.000 0.932 152 K CA -0.645 55.611 56.287 -0.052 0.000 0.794 152 K CB 1.642 34.130 32.500 -0.019 0.000 1.241 152 K HN 0.696 nan 8.250 nan 0.000 0.428 153 W N 2.866 124.169 121.300 0.006 0.000 2.496 153 W HA 0.456 5.116 4.660 0.000 0.000 0.327 153 W C -0.388 176.124 176.519 -0.012 0.000 1.086 153 W CA -0.476 56.874 57.345 0.008 0.000 1.222 153 W CB 1.548 31.022 29.460 0.024 0.000 1.304 153 W HN 0.254 nan 8.180 nan 0.000 0.547 154 K N 3.990 124.518 120.400 0.213 0.000 2.578 154 K HA 0.442 4.762 4.320 0.000 0.000 0.250 154 K C -1.116 175.489 176.600 0.008 0.000 0.955 154 K CA -0.658 55.676 56.287 0.077 0.000 0.825 154 K CB 1.718 34.223 32.500 0.009 0.000 1.151 154 K HN 0.356 nan 8.250 nan 0.000 0.432 155 I N 3.241 123.769 120.570 -0.071 0.000 2.307 155 I HA 0.097 4.267 4.170 0.000 0.000 0.289 155 I C -0.221 175.784 176.117 -0.187 0.000 1.021 155 I CA -0.218 60.907 61.300 -0.292 0.000 1.224 155 I CB 0.904 38.678 38.000 -0.376 0.000 1.376 155 I HN 0.698 nan 8.210 nan 0.000 0.470 156 D N 5.613 125.882 120.400 -0.218 0.000 2.746 156 D HA -0.184 4.456 4.640 0.000 0.000 0.236 156 D C 1.132 177.388 176.300 -0.072 0.000 1.129 156 D CA 1.321 55.248 54.000 -0.121 0.000 0.691 156 D CB -0.731 40.031 40.800 -0.064 0.000 1.077 156 D HN 1.136 nan 8.370 nan 0.000 0.432 157 G N -0.730 108.028 108.800 -0.070 0.000 2.267 157 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 157 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 157 G C 0.372 175.256 174.900 -0.026 0.000 0.998 157 G CA 0.819 45.893 45.100 -0.043 0.000 0.620 157 G HN 0.835 nan 8.290 nan 0.000 0.529 158 S N 0.595 116.282 115.700 -0.023 0.000 2.585 158 S HA 0.544 5.014 4.470 0.000 0.000 0.277 158 S C 0.159 174.763 174.600 0.006 0.000 1.241 158 S CA -0.303 57.894 58.200 -0.005 0.000 1.041 158 S CB 0.923 64.125 63.200 0.003 0.000 0.987 158 S HN 0.343 nan 8.310 nan 0.000 0.512 159 E N 2.160 122.373 120.200 0.021 0.000 2.223 159 E HA 0.169 4.519 4.350 0.000 0.000 0.282 159 E C -0.486 176.146 176.600 0.052 0.000 1.046 159 E CA -0.280 56.149 56.400 0.048 0.000 0.857 159 E CB 0.642 30.369 29.700 0.046 0.000 1.055 159 E HN 0.260 nan 8.360 nan 0.000 0.409 160 R N 2.985 123.536 120.500 0.085 0.000 2.346 160 R HA 0.031 4.371 4.340 0.000 0.000 0.309 160 R C 0.548 176.894 176.300 0.077 0.000 1.119 160 R CA 0.095 56.225 56.100 0.050 0.000 1.112 160 R CB 0.150 30.458 30.300 0.013 0.000 1.132 160 R HN 0.555 nan 8.270 nan 0.000 0.538 161 Q N 2.334 122.169 119.800 0.058 0.000 2.302 161 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 161 Q C -0.218 175.797 176.000 0.026 0.000 0.936 161 Q CA 0.390 56.234 55.803 0.069 0.000 0.886 161 Q CB 0.290 29.067 28.738 0.064 0.000 0.986 161 Q HN 0.487 nan 8.270 nan 0.000 0.487 162 N N -0.699 118.001 118.700 -0.001 0.000 2.530 162 N HA 0.221 4.962 4.740 0.000 0.000 0.273 162 N C 0.148 175.622 175.510 -0.060 0.000 1.173 162 N CA 1.470 54.509 53.050 -0.019 0.000 0.967 162 N CB 0.952 39.430 38.487 -0.015 0.000 1.109 162 N HN 0.345 nan 8.380 nan 0.000 0.453 163 G N 0.833 109.596 108.800 -0.062 0.000 2.157 163 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 163 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 163 G C -0.154 174.654 174.900 -0.153 0.000 0.979 163 G CA 0.348 45.388 45.100 -0.099 0.000 0.650 163 G HN 0.673 nan 8.290 nan 0.000 0.529 164 V N 1.105 120.939 119.914 -0.132 0.000 2.472 164 V HA 0.806 4.926 4.120 0.000 0.000 0.290 164 V C 0.164 176.227 176.094 -0.052 0.000 1.037 164 V CA -0.831 61.375 62.300 -0.157 0.000 0.908 164 V CB 1.455 33.213 31.823 -0.107 0.000 0.985 164 V HN 0.309 nan 8.190 nan 0.000 0.454 165 L N 6.651 127.841 121.223 -0.056 0.000 2.362 165 L HA 0.655 4.995 4.340 0.000 0.000 0.275 165 L C -0.569 176.265 176.870 -0.061 0.000 0.998 165 L CA -0.652 54.168 54.840 -0.034 0.000 0.820 165 L CB 2.170 44.203 42.059 -0.042 0.000 1.270 165 L HN 0.598 nan 8.230 nan 0.000 0.415 166 N N 1.283 119.899 118.700 -0.139 0.000 2.269 166 N HA 0.473 5.213 4.740 0.000 0.000 0.304 166 N C -1.247 173.877 175.510 -0.644 0.000 1.072 166 N CA -0.437 52.350 53.050 -0.437 0.000 0.802 166 N CB 2.427 40.553 38.487 -0.601 0.000 1.348 166 N HN 0.393 nan 8.380 nan 0.000 0.484 167 S N 1.244 116.523 115.700 -0.702 0.000 2.614 167 S HA 0.568 5.038 4.470 0.000 0.000 0.288 167 S C -1.597 172.788 174.600 -0.358 0.000 1.137 167 S CA -0.747 57.228 58.200 -0.375 0.000 0.992 167 S CB 0.632 63.776 63.200 -0.092 0.000 1.026 167 S HN 0.400 nan 8.310 nan 0.000 0.486 168 W N 3.302 124.688 121.300 0.144 0.000 2.606 168 W HA 0.382 5.042 4.660 0.000 0.000 0.332 168 W C 0.607 177.211 176.519 0.141 0.000 1.052 168 W CA -0.835 56.610 57.345 0.166 0.000 1.223 168 W CB 1.596 31.157 29.460 0.169 0.000 1.383 168 W HN 0.720 nan 8.180 nan 0.000 0.524 169 T N -1.381 113.380 114.554 0.346 0.000 2.862 169 T HA 0.269 4.619 4.350 0.000 0.000 0.276 169 T C -0.015 174.840 174.700 0.260 0.000 0.974 169 T CA -0.624 61.610 62.100 0.222 0.000 0.966 169 T CB 1.678 70.616 68.868 0.117 0.000 1.072 169 T HN 0.173 nan 8.240 nan 0.000 0.538 170 D N 0.173 120.674 120.400 0.169 0.000 2.423 170 D HA 0.166 4.806 4.640 0.000 0.000 0.255 170 D C 0.216 176.522 176.300 0.010 0.000 1.174 170 D CA -0.411 53.691 54.000 0.171 0.000 1.008 170 D CB 0.634 41.504 40.800 0.117 0.000 1.101 170 D HN 0.667 nan 8.370 nan 0.000 0.516 171 Q N 0.778 120.511 119.800 -0.110 0.000 2.263 171 Q HA -0.051 4.289 4.340 0.000 0.000 0.289 171 Q C -0.656 175.179 176.000 -0.276 0.000 1.061 171 Q CA 0.103 55.584 55.803 -0.537 0.000 0.927 171 Q CB 0.393 28.886 28.738 -0.409 0.000 1.154 171 Q HN 0.249 nan 8.270 nan 0.000 0.378 172 D N 1.482 121.699 120.400 -0.305 0.000 2.493 172 D HA -0.082 4.558 4.640 0.000 0.000 0.240 172 D C 0.681 176.910 176.300 -0.119 0.000 1.142 172 D CA 0.519 54.419 54.000 -0.165 0.000 0.872 172 D CB 0.866 41.575 40.800 -0.152 0.000 1.173 172 D HN 0.528 nan 8.370 nan 0.000 0.467 173 S N 2.672 118.330 115.700 -0.070 0.000 2.515 173 S HA -0.053 4.417 4.470 0.000 0.000 0.231 173 S C 1.294 175.869 174.600 -0.041 0.000 0.987 173 S CA 0.810 58.985 58.200 -0.042 0.000 0.936 173 S CB -0.042 63.146 63.200 -0.021 0.000 0.766 173 S HN 0.363 nan 8.310 nan 0.000 0.528 174 K N 0.539 120.907 120.400 -0.053 0.000 2.312 174 K HA 0.236 4.556 4.320 0.000 0.000 0.206 174 K C 1.255 177.820 176.600 -0.057 0.000 1.121 174 K CA 0.700 56.959 56.287 -0.045 0.000 0.923 174 K CB -0.846 31.632 32.500 -0.037 0.000 1.162 174 K HN 0.244 nan 8.250 nan 0.000 0.478 175 D N 0.655 121.012 120.400 -0.072 0.000 2.360 175 D HA 0.053 4.693 4.640 0.000 0.000 0.210 175 D C -0.336 175.891 176.300 -0.121 0.000 1.047 175 D CA 0.164 54.117 54.000 -0.079 0.000 0.854 175 D CB 0.362 41.127 40.800 -0.059 0.000 0.936 175 D HN 0.000 nan 8.370 nan 0.000 0.514 176 S N -0.672 114.939 115.700 -0.149 0.000 3.380 176 S HA -0.183 4.287 4.470 0.000 0.000 0.300 176 S C 0.626 175.063 174.600 -0.271 0.000 1.255 176 S CA 1.065 59.141 58.200 -0.208 0.000 0.963 176 S CB -2.321 60.759 63.200 -0.200 0.000 1.106 176 S HN 0.677 nan 8.310 nan 0.000 0.629 177 T N -1.481 112.930 114.554 -0.238 0.000 2.884 177 T HA 0.757 5.107 4.350 0.000 0.000 0.277 177 T C -0.291 174.136 174.700 -0.456 0.000 0.976 177 T CA -0.585 61.401 62.100 -0.189 0.000 0.956 177 T CB 1.001 69.834 68.868 -0.058 0.000 1.113 177 T HN 0.161 nan 8.240 nan 0.000 0.554 178 Y N -0.835 119.269 120.300 -0.327 0.000 2.549 178 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 178 Y C 0.491 175.969 175.900 -0.702 0.000 1.053 178 Y CA -0.733 57.053 58.100 -0.524 0.000 1.105 178 Y CB 2.691 40.716 38.460 -0.725 0.000 1.258 178 Y HN 0.808 nan 8.280 nan 0.000 0.478 179 S N 2.150 117.795 115.700 -0.093 0.000 2.618 179 S HA 0.840 5.310 4.470 0.000 0.000 0.277 179 S C -1.179 173.654 174.600 0.387 0.000 1.138 179 S CA -0.935 57.392 58.200 0.210 0.000 0.844 179 S CB 2.045 65.308 63.200 0.105 0.000 1.127 179 S HN 0.640 nan 8.310 nan 0.000 0.474 180 M N -0.063 119.779 119.600 0.403 0.000 2.732 180 M HA 0.769 5.249 4.480 0.000 0.000 0.272 180 M C -1.571 174.823 176.300 0.155 0.000 1.203 180 M CA -0.679 54.726 55.300 0.174 0.000 0.841 180 M CB 1.948 34.575 32.600 0.046 0.000 1.685 180 M HN 0.554 nan 8.290 nan 0.000 0.492 181 S N 0.447 116.167 115.700 0.033 0.000 2.536 181 S HA 0.869 5.339 4.470 0.000 0.000 0.287 181 S C -1.128 173.470 174.600 -0.002 0.000 1.101 181 S CA -0.634 57.666 58.200 0.167 0.000 0.950 181 S CB 1.990 65.391 63.200 0.335 0.000 1.056 181 S HN 0.758 nan 8.310 nan 0.000 0.481 182 S N 1.579 117.329 115.700 0.083 0.000 2.519 182 S HA 0.722 5.192 4.470 0.000 0.000 0.309 182 S C -0.934 173.837 174.600 0.286 0.000 1.100 182 S CA -0.631 57.688 58.200 0.198 0.000 1.059 182 S CB 1.632 65.038 63.200 0.342 0.000 1.008 182 S HN 0.797 nan 8.310 nan 0.000 0.478 183 T N 4.078 118.698 114.554 0.109 0.000 2.864 183 T HA 0.294 4.644 4.350 0.000 0.000 0.299 183 T C -0.904 173.629 174.700 -0.278 0.000 1.011 183 T CA -0.465 61.603 62.100 -0.054 0.000 0.975 183 T CB 0.719 69.546 68.868 -0.068 0.000 0.962 183 T HN 0.409 nan 8.240 nan 0.000 0.448 184 L N 4.689 125.537 121.223 -0.624 0.000 2.261 184 L HA 0.480 4.820 4.340 0.000 0.000 0.289 184 L C -0.463 176.156 176.870 -0.419 0.000 1.059 184 L CA 0.154 54.549 54.840 -0.742 0.000 0.816 184 L CB 0.232 41.497 42.059 -1.324 0.000 1.191 184 L HN 0.570 nan 8.230 nan 0.000 0.431 185 T N 7.018 121.406 114.554 -0.277 0.000 2.771 185 T HA 0.693 5.043 4.350 0.000 0.000 0.281 185 T C -0.228 174.383 174.700 -0.148 0.000 0.982 185 T CA -0.363 61.621 62.100 -0.193 0.000 0.978 185 T CB 1.357 70.142 68.868 -0.138 0.000 0.930 185 T HN 0.538 nan 8.240 nan 0.000 0.447 186 L N 0.135 121.283 121.223 -0.125 0.000 2.630 186 L HA 0.825 5.165 4.340 0.000 0.000 0.258 186 L C 0.210 177.056 176.870 -0.040 0.000 1.072 186 L CA -1.263 53.537 54.840 -0.068 0.000 0.885 186 L CB 0.200 42.236 42.059 -0.039 0.000 1.502 186 L HN 0.562 nan 8.230 nan 0.000 0.406 187 T N -2.888 111.666 114.554 -0.000 0.000 2.899 187 T HA 0.246 4.596 4.350 0.000 0.000 0.295 187 T C 0.835 175.576 174.700 0.069 0.000 1.033 187 T CA 0.048 62.160 62.100 0.020 0.000 1.084 187 T CB 0.858 69.743 68.868 0.027 0.000 0.979 187 T HN 0.936 nan 8.240 nan 0.000 0.532 188 K N 0.883 121.325 120.400 0.071 0.000 2.211 188 K HA -0.184 4.136 4.320 0.000 0.000 0.204 188 K C 1.281 177.984 176.600 0.171 0.000 1.047 188 K CA 1.642 58.015 56.287 0.142 0.000 0.935 188 K CB -0.175 32.384 32.500 0.099 0.000 0.728 188 K HN 0.647 nan 8.250 nan 0.000 0.452 189 D N 0.609 121.075 120.400 0.111 0.000 2.097 189 D HA -0.168 4.472 4.640 0.000 0.000 0.197 189 D C 1.837 178.212 176.300 0.126 0.000 0.984 189 D CA 1.165 55.223 54.000 0.097 0.000 0.826 189 D CB -0.037 40.803 40.800 0.066 0.000 0.973 189 D HN 0.302 nan 8.370 nan 0.000 0.460 190 E N 0.156 120.433 120.200 0.128 0.000 2.153 190 E HA -0.200 4.150 4.350 0.000 0.000 0.194 190 E C 1.989 178.721 176.600 0.220 0.000 0.988 190 E CA 0.723 57.206 56.400 0.138 0.000 0.811 190 E CB -0.398 29.344 29.700 0.069 0.000 0.746 190 E HN 0.318 nan 8.360 nan 0.000 0.466 191 Y N 1.216 121.580 120.300 0.106 0.000 2.200 191 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 191 Y C 1.786 177.832 175.900 0.242 0.000 1.137 191 Y CA 1.801 60.001 58.100 0.166 0.000 1.163 191 Y CB -0.089 38.394 38.460 0.038 0.000 0.988 191 Y HN 0.011 nan 8.280 nan 0.000 0.518 192 E N 0.997 121.208 120.200 0.019 0.000 2.051 192 E HA -0.213 4.137 4.350 0.000 0.000 0.192 192 E C 1.997 178.590 176.600 -0.013 0.000 0.991 192 E CA 1.682 58.033 56.400 -0.082 0.000 0.799 192 E CB -0.618 29.089 29.700 0.011 0.000 0.748 192 E HN 0.692 nan 8.360 nan 0.000 0.449 193 R N 0.790 121.345 120.500 0.093 0.000 2.395 193 R HA -0.019 4.321 4.340 0.000 0.000 0.202 193 R C -0.120 176.111 176.300 -0.115 0.000 1.088 193 R CA 0.592 56.712 56.100 0.034 0.000 1.090 193 R CB -0.436 29.909 30.300 0.076 0.000 0.876 193 R HN 0.174 nan 8.270 nan 0.000 0.477 194 H N -0.258 118.780 119.070 -0.054 0.000 2.990 194 H HA 0.450 5.006 4.556 0.000 0.000 0.343 194 H C -1.171 174.119 175.328 -0.063 0.000 1.270 194 H CA -1.030 54.968 56.048 -0.084 0.000 1.118 194 H CB 1.676 31.364 29.762 -0.123 0.000 1.861 194 H HN 0.290 nan 8.280 nan 0.000 0.544 195 N N -0.993 117.718 118.700 0.019 0.000 2.555 195 N HA 0.467 5.207 4.740 0.000 0.000 0.265 195 N C -0.877 174.588 175.510 -0.075 0.000 1.135 195 N CA -0.355 52.729 53.050 0.057 0.000 0.925 195 N CB 1.911 40.407 38.487 0.014 0.000 1.662 195 N HN 1.001 nan 8.380 nan 0.000 0.489 196 G N 0.324 109.100 108.800 -0.041 0.000 2.858 196 G HA2 -0.105 3.855 3.960 0.000 0.000 0.266 196 G HA3 -0.105 3.855 3.960 0.000 0.000 0.266 196 G C -1.669 173.031 174.900 -0.334 0.000 1.023 196 G CA -0.699 44.292 45.100 -0.181 0.000 1.172 196 G HN 0.529 nan 8.290 nan 0.000 0.523 197 Y N 0.439 120.383 120.300 -0.594 0.000 2.360 197 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 197 Y C 1.048 176.820 175.900 -0.214 0.000 1.039 197 Y CA -0.620 57.277 58.100 -0.338 0.000 1.109 197 Y CB 2.295 40.570 38.460 -0.308 0.000 1.201 197 Y HN 0.337 nan 8.280 nan 0.000 0.458 198 T N 2.260 116.862 114.554 0.079 0.000 2.792 198 T HA 0.260 4.610 4.350 0.000 0.000 0.280 198 T C -1.127 173.460 174.700 -0.188 0.000 0.990 198 T CA -0.533 61.551 62.100 -0.027 0.000 0.960 198 T CB 0.651 69.485 68.868 -0.056 0.000 0.939 198 T HN 0.764 nan 8.240 nan 0.000 0.439 199 c N 4.813 123.185 118.600 -0.380 0.000 2.225 199 c HA 0.528 5.098 4.570 0.000 0.000 0.323 199 c C 0.286 174.105 174.090 -0.451 0.000 1.164 199 c CA -0.605 55.243 56.329 -0.801 0.000 1.565 199 c CB -1.309 40.761 42.510 -0.733 0.000 2.124 199 c HN 0.997 nan 8.230 nan 0.000 0.461 200 E N 4.037 123.988 120.200 -0.415 0.000 2.156 200 E HA 0.647 4.997 4.350 0.000 0.000 0.279 200 E C -0.652 175.818 176.600 -0.216 0.000 0.965 200 E CA -0.297 55.961 56.400 -0.238 0.000 0.789 200 E CB 1.389 30.994 29.700 -0.158 0.000 1.098 200 E HN 0.852 nan 8.360 nan 0.000 0.397 201 A N 3.902 126.624 122.820 -0.163 0.000 2.323 201 A HA 0.385 4.705 4.320 0.000 0.000 0.305 201 A C -0.686 176.840 177.584 -0.096 0.000 1.275 201 A CA -0.649 51.297 52.037 -0.151 0.000 0.804 201 A CB 1.352 20.243 19.000 -0.181 0.000 1.152 201 A HN 0.550 nan 8.150 nan 0.000 0.487 202 T N 3.058 117.570 114.554 -0.069 0.000 2.853 202 T HA 0.302 4.652 4.350 0.000 0.000 0.317 202 T C 0.082 174.799 174.700 0.030 0.000 1.059 202 T CA 0.114 62.203 62.100 -0.018 0.000 0.954 202 T CB -0.221 68.639 68.868 -0.015 0.000 0.994 202 T HN 0.766 nan 8.240 nan 0.000 0.479 203 H N 1.989 121.013 119.070 -0.077 0.000 2.497 203 H HA 0.356 4.912 4.556 0.000 0.000 0.331 203 H C 0.734 176.039 175.328 -0.039 0.000 1.457 203 H CA -0.930 55.075 56.048 -0.071 0.000 1.459 203 H CB 0.820 30.546 29.762 -0.059 0.000 1.728 203 H HN 0.221 nan 8.280 nan 0.000 0.691 204 K N 0.154 120.451 120.400 -0.172 0.000 2.358 204 K HA 0.033 4.354 4.320 0.000 0.000 0.200 204 K C 1.647 178.091 176.600 -0.261 0.000 1.030 204 K CA 0.558 56.731 56.287 -0.189 0.000 1.097 204 K CB 0.546 32.956 32.500 -0.150 0.000 0.862 204 K HN 0.671 nan 8.250 nan 0.000 0.534 205 T N -0.920 113.380 114.554 -0.424 0.000 2.698 205 T HA -0.046 4.304 4.350 0.000 0.000 0.260 205 T C 1.446 176.092 174.700 -0.090 0.000 1.044 205 T CA 0.760 62.717 62.100 -0.238 0.000 1.149 205 T CB -0.213 68.535 68.868 -0.200 0.000 0.864 205 T HN 0.147 nan 8.240 nan 0.000 0.419 206 S N 0.104 115.778 115.700 -0.043 0.000 2.767 206 S HA 0.526 4.996 4.470 0.000 0.000 0.300 206 S C 0.490 175.084 174.600 -0.010 0.000 1.123 206 S CA -0.579 57.616 58.200 -0.009 0.000 0.992 206 S CB 1.487 64.698 63.200 0.019 0.000 1.138 206 S HN 0.259 nan 8.310 nan 0.000 0.550 207 T N 0.535 115.086 114.554 -0.005 0.000 3.054 207 T HA 0.278 4.628 4.350 0.000 0.000 0.255 207 T C 0.515 175.214 174.700 -0.002 0.000 1.035 207 T CA 0.030 62.127 62.100 -0.006 0.000 0.941 207 T CB 0.157 69.021 68.868 -0.008 0.000 1.026 207 T HN 0.563 nan 8.240 nan 0.000 0.533 208 S N 3.268 118.969 115.700 0.003 0.000 2.665 208 S HA 0.374 4.844 4.470 0.000 0.000 0.230 208 S C -2.740 171.860 174.600 0.002 0.000 1.326 208 S CA -1.664 56.537 58.200 0.001 0.000 1.055 208 S CB -0.210 62.993 63.200 0.004 0.000 1.178 208 S HN 0.019 nan 8.310 nan 0.000 0.489 209 P HA 0.029 nan 4.420 nan 0.000 0.255 209 P C -0.475 176.811 177.300 -0.024 0.000 1.173 209 P CA 0.303 63.394 63.100 -0.015 0.000 0.780 209 P CB -0.034 31.651 31.700 -0.024 0.000 0.758 210 I N 4.388 124.944 120.570 -0.024 0.000 2.578 210 I HA 0.024 4.194 4.170 0.000 0.000 0.286 210 I C 0.719 176.799 176.117 -0.060 0.000 1.126 210 I CA -0.069 61.213 61.300 -0.031 0.000 1.380 210 I CB -0.008 37.979 38.000 -0.021 0.000 1.408 210 I HN 0.124 nan 8.210 nan 0.000 0.532 211 V N 4.591 124.470 119.914 -0.057 0.000 2.555 211 V HA 0.649 4.770 4.120 0.000 0.000 0.302 211 V C -0.496 175.558 176.094 -0.067 0.000 1.038 211 V CA -0.791 61.461 62.300 -0.080 0.000 0.887 211 V CB 1.902 33.682 31.823 -0.072 0.000 0.991 211 V HN 0.462 nan 8.190 nan 0.000 0.434 212 K N 2.939 123.288 120.400 -0.087 0.000 2.397 212 K HA 0.800 5.120 4.320 0.000 0.000 0.253 212 K C -0.817 175.767 176.600 -0.027 0.000 0.932 212 K CA -0.376 55.881 56.287 -0.051 0.000 0.795 212 K CB 2.169 34.634 32.500 -0.057 0.000 1.159 212 K HN 0.907 nan 8.250 nan 0.000 0.424 213 S N 1.225 116.940 115.700 0.026 0.000 2.685 213 S HA 0.806 5.276 4.470 0.000 0.000 0.282 213 S C -1.083 173.619 174.600 0.169 0.000 1.159 213 S CA -0.817 57.413 58.200 0.049 0.000 0.833 213 S CB 1.187 64.369 63.200 -0.030 0.000 1.151 213 S HN 0.555 nan 8.310 nan 0.000 0.485 214 F N 0.000 120.004 119.950 0.090 0.000 2.286 214 F HA 0.000 4.527 4.527 0.000 0.000 0.279 214 F CA 0.000 58.051 58.000 0.084 0.000 1.383 214 F CB 0.000 39.041 39.000 0.069 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574