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 3l7q_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.625 176.600 0.042 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 K N 1.827 122.250 120.400 0.038 0.000 2.132 3 K HA 0.388 4.705 4.320 -0.004 0.000 0.240 3 K C 0.218 176.848 176.600 0.050 0.000 1.036 3 K CA -0.553 55.762 56.287 0.046 0.000 0.888 3 K CB 0.237 32.760 32.500 0.037 0.000 1.071 3 K HN 0.535 nan 8.250 nan 0.000 0.502 4 I N 1.172 121.776 120.570 0.057 0.000 2.498 4 I HA 0.184 4.352 4.170 -0.004 0.000 0.290 4 I C -0.691 175.473 176.117 0.078 0.000 1.032 4 I CA -0.537 60.792 61.300 0.049 0.000 1.073 4 I CB 1.393 39.410 38.000 0.029 0.000 1.251 4 I HN 0.636 nan 8.210 nan 0.000 0.426 5 H N 3.295 122.357 119.070 -0.013 0.000 2.679 5 H HA 0.640 5.193 4.556 -0.004 0.000 0.360 5 H C -1.093 174.225 175.328 -0.017 0.000 1.105 5 H CA -0.204 55.832 56.048 -0.021 0.000 1.196 5 H CB 1.813 31.558 29.762 -0.030 0.000 1.636 5 H HN 0.591 nan 8.280 nan 0.000 0.531 6 T N 2.979 117.087 114.554 -0.744 0.000 2.916 6 T HA 0.168 4.515 4.350 -0.004 0.000 0.298 6 T C 0.095 174.481 174.700 -0.523 0.000 1.031 6 T CA -0.709 61.128 62.100 -0.439 0.000 0.993 6 T CB 1.114 69.856 68.868 -0.210 0.000 1.045 6 T HN 0.678 nan 8.240 nan 0.000 0.454 7 D N 2.603 122.884 120.400 -0.199 0.000 2.310 7 D HA 0.016 4.653 4.640 -0.004 0.000 0.212 7 D C 1.503 177.762 176.300 -0.068 0.000 0.965 7 D CA 1.033 54.993 54.000 -0.066 0.000 0.879 7 D CB 0.310 41.124 40.800 0.023 0.000 0.921 7 D HN 0.591 nan 8.370 nan 0.000 0.510 8 K N -0.109 120.240 120.400 -0.084 0.000 2.418 8 K HA 0.217 4.534 4.320 -0.004 0.000 0.195 8 K C 0.634 177.205 176.600 -0.049 0.000 1.035 8 K CA 0.059 56.315 56.287 -0.052 0.000 1.003 8 K CB 0.658 33.132 32.500 -0.044 0.000 0.793 8 K HN -0.004 nan 8.250 nan 0.000 0.494 9 A N 1.984 124.756 122.820 -0.081 0.000 2.320 9 A HA 0.491 4.809 4.320 -0.004 0.000 0.334 9 A C -2.626 174.937 177.584 -0.034 0.000 1.147 9 A CA -2.012 49.998 52.037 -0.046 0.000 0.820 9 A CB 0.521 19.492 19.000 -0.048 0.000 1.218 9 A HN -0.145 nan 8.150 nan 0.000 0.482 10 P HA 0.176 nan 4.420 nan 0.000 0.266 10 P C -0.192 177.135 177.300 0.044 0.000 1.186 10 P CA 0.458 63.582 63.100 0.040 0.000 0.767 10 P CB 0.397 32.139 31.700 0.070 0.000 0.820 11 A N 2.821 125.678 122.820 0.061 0.000 2.425 11 A HA 0.482 4.799 4.320 -0.004 0.000 0.249 11 A C 0.405 178.001 177.584 0.020 0.000 1.084 11 A CA -0.069 52.017 52.037 0.082 0.000 0.781 11 A CB -0.205 18.847 19.000 0.086 0.000 1.019 11 A HN 0.552 nan 8.150 nan 0.000 0.490 12 A N 2.962 125.738 122.820 -0.074 0.000 2.343 12 A HA 0.552 4.870 4.320 -0.004 0.000 0.305 12 A C -0.148 177.237 177.584 -0.331 0.000 1.308 12 A CA -0.248 51.522 52.037 -0.445 0.000 0.949 12 A CB -0.539 18.048 19.000 -0.688 0.000 1.148 12 A HN 0.688 nan 8.150 nan 0.000 0.545 13 I N 3.057 123.515 120.570 -0.187 0.000 2.336 13 I HA 0.583 4.751 4.170 -0.004 0.000 0.292 13 I C 1.076 177.201 176.117 0.014 0.000 0.991 13 I CA 0.535 61.808 61.300 -0.045 0.000 1.227 13 I CB 1.123 39.150 38.000 0.045 0.000 1.366 13 I HN 1.023 nan 8.210 nan 0.000 0.466 14 G N 7.392 116.187 108.800 -0.009 0.000 2.512 14 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.240 14 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.240 14 G C -2.344 172.590 174.900 0.057 0.000 1.246 14 G CA -0.466 44.661 45.100 0.046 0.000 0.919 14 G HN 0.527 nan 8.290 nan 0.000 0.577 15 P HA 0.356 nan 4.420 nan 0.000 0.236 15 P C -0.525 176.899 177.300 0.207 0.000 1.709 15 P CA 0.491 63.662 63.100 0.118 0.000 0.942 15 P CB -0.759 30.996 31.700 0.092 0.000 1.615 16 Y N -1.494 118.820 120.300 0.023 0.000 2.669 16 Y HA 0.718 5.268 4.550 -0.000 0.000 0.335 16 Y C -0.701 175.225 175.900 0.043 0.000 1.116 16 Y CA -1.655 56.464 58.100 0.032 0.000 1.081 16 Y CB 0.984 39.464 38.460 0.034 0.000 1.297 16 Y HN -0.146 nan 8.280 nan 0.000 0.484 17 V N -0.917 119.029 119.914 0.052 0.000 3.113 17 V HA 0.455 4.573 4.120 -0.004 0.000 0.316 17 V C 0.466 176.625 176.094 0.108 0.000 1.125 17 V CA -0.911 61.362 62.300 -0.044 0.000 1.026 17 V CB 1.726 33.569 31.823 0.032 0.000 1.080 17 V HN 1.039 nan 8.190 nan 0.000 0.444 18 Q N 1.091 120.927 119.800 0.060 0.000 2.123 18 Q HA 0.323 4.661 4.340 -0.004 0.000 0.199 18 Q C 0.885 176.964 176.000 0.132 0.000 0.966 18 Q CA 1.428 57.301 55.803 0.118 0.000 0.845 18 Q CB 0.147 28.905 28.738 0.033 0.000 0.907 18 Q HN 1.061 nan 8.270 nan 0.000 0.439 19 G N 0.041 108.907 108.800 0.109 0.000 2.703 19 G HA2 0.502 4.460 3.960 -0.004 0.000 0.294 19 G HA3 0.502 4.460 3.960 -0.004 0.000 0.294 19 G C -1.995 172.974 174.900 0.115 0.000 1.451 19 G CA -0.663 44.507 45.100 0.117 0.000 0.869 19 G HN -0.094 nan 8.290 nan 0.000 0.516 20 K N 0.695 121.186 120.400 0.152 0.000 2.422 20 K HA 0.706 5.024 4.320 -0.004 0.000 0.251 20 K C -0.838 175.871 176.600 0.181 0.000 0.933 20 K CA -0.755 55.614 56.287 0.137 0.000 0.798 20 K CB 1.895 34.466 32.500 0.118 0.000 1.238 20 K HN 0.402 nan 8.250 nan 0.000 0.428 21 I N 3.637 124.286 120.570 0.133 0.000 2.392 21 I HA 0.398 4.566 4.170 -0.004 0.000 0.295 21 I C -0.815 175.385 176.117 0.138 0.000 0.985 21 I CA -1.147 60.236 61.300 0.138 0.000 1.221 21 I CB 1.855 39.901 38.000 0.077 0.000 1.366 21 I HN 0.284 nan 8.210 nan 0.000 0.467 22 V N 6.233 126.256 119.914 0.183 0.000 2.638 22 V HA 0.692 4.810 4.120 -0.004 0.000 0.306 22 V C 0.687 176.857 176.094 0.126 0.000 1.052 22 V CA 0.527 62.908 62.300 0.136 0.000 0.885 22 V CB 1.187 33.089 31.823 0.131 0.000 0.999 22 V HN 1.042 nan 8.190 nan 0.000 0.424 23 G N 5.892 114.741 108.800 0.081 0.000 2.699 23 G HA2 -0.402 3.556 3.960 -0.004 0.000 0.351 23 G HA3 -0.402 3.556 3.960 -0.004 0.000 0.351 23 G C 0.846 175.781 174.900 0.058 0.000 1.191 23 G CA 1.138 46.276 45.100 0.063 0.000 0.953 23 G HN 0.877 nan 8.290 nan 0.000 0.557 24 N N 0.809 119.544 118.700 0.058 0.000 2.238 24 N HA 0.300 5.037 4.740 -0.004 0.000 0.222 24 N C -0.093 175.435 175.510 0.031 0.000 1.133 24 N CA 0.098 53.172 53.050 0.039 0.000 0.854 24 N CB 0.189 38.696 38.487 0.034 0.000 1.041 24 N HN 0.380 nan 8.380 nan 0.000 0.510 25 L N 1.402 122.658 121.223 0.054 0.000 2.365 25 L HA 0.467 4.805 4.340 -0.004 0.000 0.273 25 L C -0.756 176.118 176.870 0.007 0.000 1.000 25 L CA -0.908 53.929 54.840 -0.006 0.000 0.819 25 L CB 2.438 44.514 42.059 0.028 0.000 1.284 25 L HN -0.127 nan 8.230 nan 0.000 0.418 26 L N 2.755 123.912 121.223 -0.111 0.000 2.296 26 L HA 0.524 4.861 4.340 -0.004 0.000 0.286 26 L C -1.287 175.455 176.870 -0.213 0.000 1.023 26 L CA 0.317 55.127 54.840 -0.050 0.000 0.812 26 L CB 0.876 42.909 42.059 -0.043 0.000 1.223 26 L HN 0.252 nan 8.230 nan 0.000 0.421 27 F N 5.270 125.247 119.950 0.044 0.000 2.308 27 F HA 0.645 5.169 4.527 -0.005 0.000 0.370 27 F C 0.725 176.563 175.800 0.063 0.000 1.100 27 F CA -0.438 57.596 58.000 0.056 0.000 1.108 27 F CB 1.154 40.188 39.000 0.057 0.000 1.293 27 F HN 0.654 nan 8.300 nan 0.000 0.478 28 A N 2.384 125.294 122.820 0.150 0.000 2.327 28 A HA 0.586 4.904 4.320 -0.004 0.000 0.283 28 A C 0.317 178.002 177.584 0.169 0.000 1.127 28 A CA -0.512 51.604 52.037 0.132 0.000 0.810 28 A CB 0.363 19.409 19.000 0.077 0.000 1.066 28 A HN 0.613 nan 8.150 nan 0.000 0.492 29 S N 0.570 116.376 115.700 0.176 0.000 2.573 29 S HA 0.360 4.827 4.470 -0.004 0.000 0.277 29 S C 1.012 175.703 174.600 0.152 0.000 1.346 29 S CA 0.214 58.517 58.200 0.173 0.000 1.034 29 S CB 0.603 63.941 63.200 0.231 0.000 0.879 29 S HN 1.165 nan 8.310 nan 0.000 0.528 30 G N 2.084 110.967 108.800 0.137 0.000 2.272 30 G HA2 0.182 4.140 3.960 -0.004 0.000 0.247 30 G HA3 0.182 4.140 3.960 -0.004 0.000 0.247 30 G C -0.326 174.654 174.900 0.134 0.000 1.272 30 G CA -0.339 44.858 45.100 0.161 0.000 0.921 30 G HN 0.477 nan 8.290 nan 0.000 0.495 31 Q N 0.346 120.234 119.800 0.148 0.000 2.241 31 Q HA 0.458 4.796 4.340 -0.004 0.000 0.254 31 Q C 0.374 176.448 176.000 0.125 0.000 0.917 31 Q CA -0.545 55.336 55.803 0.130 0.000 0.919 31 Q CB 1.794 30.608 28.738 0.127 0.000 1.237 31 Q HN 0.506 nan 8.270 nan 0.000 0.434 32 V N -0.264 119.711 119.914 0.101 0.000 2.994 32 V HA 0.629 4.747 4.120 -0.004 0.000 0.318 32 V C -2.275 173.867 176.094 0.081 0.000 1.085 32 V CA -2.435 59.917 62.300 0.087 0.000 0.998 32 V CB 1.728 33.590 31.823 0.065 0.000 1.063 32 V HN 0.593 nan 8.190 nan 0.000 0.447 33 P HA 0.346 nan 4.420 nan 0.000 0.218 33 P C -0.587 176.745 177.300 0.054 0.000 1.793 33 P CA 0.020 63.159 63.100 0.066 0.000 0.941 33 P CB -0.205 31.533 31.700 0.064 0.000 1.919 34 L N -0.046 121.210 121.223 0.055 0.000 2.325 34 L HA 0.375 4.713 4.340 -0.004 0.000 0.279 34 L C 1.031 177.927 176.870 0.043 0.000 1.054 34 L CA -0.807 54.062 54.840 0.048 0.000 0.804 34 L CB 1.464 43.555 42.059 0.054 0.000 1.200 34 L HN 0.030 nan 8.230 nan 0.000 0.436 35 S N 3.286 119.008 115.700 0.036 0.000 2.481 35 S HA 0.241 4.709 4.470 -0.004 0.000 0.276 35 S C -1.417 173.200 174.600 0.029 0.000 1.247 35 S CA -1.304 56.914 58.200 0.030 0.000 1.053 35 S CB 0.747 63.962 63.200 0.025 0.000 0.925 35 S HN 0.398 nan 8.310 nan 0.000 0.491 36 P HA -0.073 nan 4.420 nan 0.000 0.231 36 P C 0.730 178.043 177.300 0.021 0.000 1.158 36 P CA 0.813 63.926 63.100 0.021 0.000 0.763 36 P CB 0.146 31.851 31.700 0.007 0.000 0.805 37 E N -0.009 120.202 120.200 0.020 0.000 2.330 37 E HA -0.030 4.318 4.350 -0.004 0.000 0.200 37 E C 1.406 178.017 176.600 0.019 0.000 0.922 37 E CA 0.886 57.296 56.400 0.018 0.000 0.935 37 E CB 0.048 29.756 29.700 0.014 0.000 0.917 37 E HN 0.138 nan 8.360 nan 0.000 0.491 38 T N -3.514 111.052 114.554 0.020 0.000 3.001 38 T HA 0.308 4.656 4.350 -0.004 0.000 0.251 38 T C 1.490 176.204 174.700 0.023 0.000 1.040 38 T CA 0.648 62.759 62.100 0.019 0.000 0.985 38 T CB 0.619 69.497 68.868 0.018 0.000 1.011 38 T HN 0.314 nan 8.240 nan 0.000 0.509 39 G N 1.433 110.250 108.800 0.027 0.000 2.168 39 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.257 39 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.257 39 G C -0.193 174.726 174.900 0.031 0.000 0.997 39 G CA 0.414 45.533 45.100 0.031 0.000 0.708 39 G HN 0.705 nan 8.290 nan 0.000 0.520 40 Q N -0.938 118.879 119.800 0.028 0.000 2.351 40 Q HA 0.591 4.929 4.340 -0.004 0.000 0.273 40 Q C 0.175 176.193 176.000 0.029 0.000 1.077 40 Q CA -1.063 54.756 55.803 0.026 0.000 0.843 40 Q CB 2.559 31.310 28.738 0.022 0.000 1.367 40 Q HN 0.122 nan 8.270 nan 0.000 0.449 41 V N 2.603 122.534 119.914 0.028 0.000 2.493 41 V HA -0.004 4.113 4.120 -0.004 0.000 0.292 41 V C 0.205 176.316 176.094 0.028 0.000 1.016 41 V CA 0.491 62.809 62.300 0.030 0.000 1.097 41 V CB -0.110 31.730 31.823 0.027 0.000 0.947 41 V HN 0.522 nan 8.190 nan 0.000 0.479 42 I N 4.827 125.415 120.570 0.031 0.000 2.336 42 I HA 0.679 4.847 4.170 -0.004 0.000 0.292 42 I C 0.670 176.806 176.117 0.030 0.000 0.991 42 I CA 0.494 61.811 61.300 0.028 0.000 1.227 42 I CB 0.696 38.713 38.000 0.029 0.000 1.366 42 I HN 0.899 nan 8.210 nan 0.000 0.466 43 G N 4.285 113.101 108.800 0.026 0.000 2.650 43 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.686 43 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.686 43 G C -0.068 174.848 174.900 0.025 0.000 1.205 43 G CA -0.430 44.685 45.100 0.027 0.000 0.781 43 G HN 0.542 nan 8.290 nan 0.000 0.648 44 T N 0.306 114.875 114.554 0.024 0.000 2.975 44 T HA 0.403 4.751 4.350 -0.004 0.000 0.261 44 T C 1.251 175.965 174.700 0.024 0.000 0.984 44 T CA 1.602 63.715 62.100 0.022 0.000 0.911 44 T CB 0.051 68.930 68.868 0.018 0.000 1.127 44 T HN 1.463 nan 8.240 nan 0.000 0.514 45 T N -0.656 113.914 114.554 0.027 0.000 2.940 45 T HA 0.528 4.876 4.350 -0.004 0.000 0.288 45 T C 1.186 175.912 174.700 0.043 0.000 1.033 45 T CA -0.764 61.355 62.100 0.031 0.000 1.033 45 T CB 1.435 70.319 68.868 0.027 0.000 1.079 45 T HN -0.139 nan 8.240 nan 0.000 0.496 46 I N 1.178 121.778 120.570 0.050 0.000 2.236 46 I HA -0.176 3.992 4.170 -0.004 0.000 0.249 46 I C 2.104 178.271 176.117 0.083 0.000 1.102 46 I CA 1.803 63.147 61.300 0.074 0.000 1.365 46 I CB -0.630 37.420 38.000 0.084 0.000 1.051 46 I HN 0.868 nan 8.210 nan 0.000 0.420 47 E N 0.382 120.615 120.200 0.056 0.000 2.038 47 E HA -0.247 4.101 4.350 -0.004 0.000 0.195 47 E C 2.170 178.794 176.600 0.039 0.000 1.000 47 E CA 2.027 58.451 56.400 0.040 0.000 0.803 47 E CB -0.265 29.446 29.700 0.019 0.000 0.750 47 E HN 0.602 nan 8.360 nan 0.000 0.448 48 E N 0.437 120.658 120.200 0.035 0.000 2.047 48 E HA -0.192 4.156 4.350 -0.004 0.000 0.191 48 E C 2.229 178.856 176.600 0.045 0.000 0.987 48 E CA 1.005 57.424 56.400 0.031 0.000 0.799 48 E CB -0.058 29.657 29.700 0.026 0.000 0.752 48 E HN 0.270 nan 8.360 nan 0.000 0.449 49 Q N 0.069 119.902 119.800 0.055 0.000 2.096 49 Q HA -0.152 4.185 4.340 -0.004 0.000 0.204 49 Q C 2.246 178.301 176.000 0.093 0.000 0.982 49 Q CA 1.758 57.602 55.803 0.068 0.000 0.850 49 Q CB -0.196 28.581 28.738 0.066 0.000 0.901 49 Q HN 0.277 nan 8.270 nan 0.000 0.422 50 T N 1.037 115.662 114.554 0.119 0.000 2.821 50 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 50 T C 1.801 176.564 174.700 0.105 0.000 1.046 50 T CA 0.800 63.000 62.100 0.167 0.000 1.139 50 T CB -0.071 68.938 68.868 0.234 0.000 0.871 50 T HN 0.204 nan 8.240 nan 0.000 0.454 51 Q N 0.892 120.727 119.800 0.059 0.000 2.030 51 Q HA -0.184 4.154 4.340 -0.004 0.000 0.204 51 Q C 2.462 178.486 176.000 0.040 0.000 0.986 51 Q CA 1.751 57.569 55.803 0.026 0.000 0.843 51 Q CB -0.458 28.288 28.738 0.013 0.000 0.904 51 Q HN 0.485 nan 8.270 nan 0.000 0.420 52 Q N 0.219 120.049 119.800 0.050 0.000 2.084 52 Q HA -0.098 4.240 4.340 -0.004 0.000 0.202 52 Q C 2.080 178.125 176.000 0.074 0.000 0.978 52 Q CA 1.301 57.136 55.803 0.053 0.000 0.844 52 Q CB -0.244 28.524 28.738 0.050 0.000 0.898 52 Q HN 0.170 nan 8.270 nan 0.000 0.426 53 V N 0.417 120.388 119.914 0.096 0.000 2.282 53 V HA -0.302 3.816 4.120 -0.004 0.000 0.249 53 V C 2.266 178.442 176.094 0.137 0.000 1.057 53 V CA 1.964 64.339 62.300 0.124 0.000 1.032 53 V CB -0.564 31.356 31.823 0.162 0.000 0.645 53 V HN 0.403 nan 8.190 nan 0.000 0.447 54 L N -1.004 120.297 121.223 0.130 0.000 2.056 54 L HA -0.173 4.165 4.340 -0.004 0.000 0.207 54 L C 2.552 179.533 176.870 0.186 0.000 1.078 54 L CA 1.566 56.506 54.840 0.166 0.000 0.749 54 L CB -0.560 41.507 42.059 0.013 0.000 0.901 54 L HN 0.251 nan 8.230 nan 0.000 0.433 55 K N 0.115 120.576 120.400 0.101 0.000 2.001 55 K HA -0.200 4.117 4.320 -0.004 0.000 0.214 55 K C 1.955 178.587 176.600 0.052 0.000 1.050 55 K CA 1.889 58.220 56.287 0.072 0.000 0.934 55 K CB -0.184 32.341 32.500 0.042 0.000 0.718 55 K HN 0.209 nan 8.250 nan 0.000 0.443 56 N N 0.903 119.634 118.700 0.052 0.000 2.049 56 N HA -0.233 4.504 4.740 -0.004 0.000 0.198 56 N C 1.810 177.334 175.510 0.024 0.000 1.030 56 N CA 1.642 54.715 53.050 0.038 0.000 0.870 56 N CB -0.489 38.033 38.487 0.059 0.000 1.045 56 N HN 0.194 nan 8.380 nan 0.000 0.434 57 I N 0.037 120.640 120.570 0.055 0.000 2.127 57 I HA -0.273 3.895 4.170 -0.004 0.000 0.241 57 I C 2.475 178.503 176.117 -0.149 0.000 1.075 57 I CA 1.034 62.335 61.300 0.001 0.000 1.334 57 I CB -0.486 37.569 38.000 0.092 0.000 1.040 57 I HN 0.102 nan 8.210 nan 0.000 0.405 58 S N 0.380 115.992 115.700 -0.147 0.000 2.378 58 S HA -0.331 4.137 4.470 -0.004 0.000 0.229 58 S C 2.213 176.720 174.600 -0.155 0.000 1.052 58 S CA 1.899 59.957 58.200 -0.237 0.000 1.084 58 S CB -0.403 62.810 63.200 0.022 0.000 0.950 58 S HN 0.522 nan 8.310 nan 0.000 0.440 59 A N 0.826 123.598 122.820 -0.081 0.000 1.892 59 A HA -0.126 4.191 4.320 -0.004 0.000 0.218 59 A C 2.113 179.641 177.584 -0.094 0.000 1.188 59 A CA 1.909 53.901 52.037 -0.075 0.000 0.631 59 A CB -0.860 18.106 19.000 -0.057 0.000 0.822 59 A HN 0.609 nan 8.150 nan 0.000 0.447 60 I N -0.237 120.277 120.570 -0.094 0.000 2.179 60 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 60 I C 2.401 178.457 176.117 -0.103 0.000 1.088 60 I CA 1.188 62.437 61.300 -0.085 0.000 1.357 60 I CB -0.318 37.650 38.000 -0.052 0.000 1.051 60 I HN 0.312 nan 8.210 nan 0.000 0.409 61 L N -0.345 120.782 121.223 -0.160 0.000 2.012 61 L HA -0.251 4.087 4.340 -0.004 0.000 0.210 61 L C 2.599 179.387 176.870 -0.136 0.000 1.073 61 L CA 1.697 56.430 54.840 -0.178 0.000 0.748 61 L CB -1.287 40.586 42.059 -0.309 0.000 0.891 61 L HN 0.270 nan 8.230 nan 0.000 0.431 62 T N -0.924 113.551 114.554 -0.131 0.000 2.674 62 T HA -0.236 4.112 4.350 -0.004 0.000 0.265 62 T C 1.788 176.444 174.700 -0.073 0.000 1.039 62 T CA 1.669 63.712 62.100 -0.095 0.000 1.150 62 T CB -0.217 68.603 68.868 -0.079 0.000 0.864 62 T HN 0.244 nan 8.240 nan 0.000 0.427 63 E N 1.522 121.681 120.200 -0.069 0.000 2.187 63 E HA -0.121 4.227 4.350 -0.004 0.000 0.199 63 E C 1.742 178.316 176.600 -0.043 0.000 1.004 63 E CA 1.380 57.748 56.400 -0.052 0.000 0.813 63 E CB -0.390 29.274 29.700 -0.059 0.000 0.736 63 E HN 0.502 nan 8.360 nan 0.000 0.468 64 A N -0.939 121.849 122.820 -0.053 0.000 2.308 64 A HA 0.459 4.776 4.320 -0.004 0.000 0.217 64 A C 1.449 179.003 177.584 -0.051 0.000 1.216 64 A CA 0.555 52.566 52.037 -0.042 0.000 0.864 64 A CB -0.414 18.562 19.000 -0.041 0.000 0.902 64 A HN 0.447 nan 8.150 nan 0.000 0.499 65 G N -0.649 108.114 108.800 -0.063 0.000 2.272 65 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.280 65 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.280 65 G C 0.193 175.032 174.900 -0.102 0.000 1.067 65 G CA 0.874 45.930 45.100 -0.074 0.000 0.902 65 G HN 1.197 nan 8.290 nan 0.000 0.500 66 T N -1.167 113.321 114.554 -0.110 0.000 2.681 66 T HA 0.670 5.017 4.350 -0.004 0.000 0.296 66 T C -1.274 173.350 174.700 -0.127 0.000 1.157 66 T CA 0.636 62.657 62.100 -0.132 0.000 1.025 66 T CB 1.899 70.711 68.868 -0.093 0.000 1.441 66 T HN 0.746 nan 8.240 nan 0.000 0.504 67 D N -0.669 119.678 120.400 -0.088 0.000 2.752 67 D HA 0.376 5.013 4.640 -0.004 0.000 0.313 67 D C 0.420 176.694 176.300 -0.043 0.000 1.225 67 D CA -0.731 53.212 54.000 -0.094 0.000 0.976 67 D CB -0.248 40.547 40.800 -0.007 0.000 1.443 67 D HN 0.354 nan 8.370 nan 0.000 0.515 68 F N 0.498 120.464 119.950 0.026 0.000 2.202 68 F HA -0.076 4.448 4.527 -0.005 0.000 0.301 68 F C 1.908 177.832 175.800 0.207 0.000 1.082 68 F CA 1.322 59.362 58.000 0.067 0.000 1.313 68 F CB -0.341 38.540 39.000 -0.197 0.000 1.024 68 F HN 0.357 nan 8.300 nan 0.000 0.495 69 D N -1.476 119.112 120.400 0.313 0.000 2.264 69 D HA -0.146 4.491 4.640 -0.004 0.000 0.208 69 D C 1.040 177.375 176.300 0.058 0.000 0.966 69 D CA 1.185 55.294 54.000 0.182 0.000 0.864 69 D CB -0.165 40.713 40.800 0.130 0.000 0.933 69 D HN 0.405 nan 8.370 nan 0.000 0.499 70 H N -0.883 118.228 119.070 0.068 0.000 2.542 70 H HA 0.193 4.746 4.556 -0.004 0.000 0.283 70 H C -0.119 175.225 175.328 0.027 0.000 1.059 70 H CA -0.200 55.863 56.048 0.026 0.000 1.162 70 H CB 0.548 30.307 29.762 -0.004 0.000 1.539 70 H HN -0.175 nan 8.280 nan 0.000 0.543 71 V N 1.661 121.669 119.914 0.156 0.000 2.508 71 V HA -0.050 4.068 4.120 -0.004 0.000 0.281 71 V C 1.305 177.439 176.094 0.067 0.000 1.041 71 V CA 0.358 62.734 62.300 0.127 0.000 1.016 71 V CB 1.372 33.349 31.823 0.256 0.000 0.984 71 V HN 0.320 nan 8.190 nan 0.000 0.478 72 V N 4.485 124.412 119.914 0.021 0.000 2.825 72 V HA 0.330 4.448 4.120 -0.004 0.000 0.246 72 V C 0.545 176.645 176.094 0.009 0.000 1.068 72 V CA 1.243 63.542 62.300 -0.001 0.000 1.088 72 V CB 0.230 32.039 31.823 -0.022 0.000 0.733 72 V HN 0.837 nan 8.190 nan 0.000 0.468 73 K N 0.881 121.295 120.400 0.022 0.000 2.561 73 K HA 0.512 4.830 4.320 -0.004 0.000 0.254 73 K C -0.719 175.922 176.600 0.068 0.000 0.942 73 K CA 0.344 56.653 56.287 0.036 0.000 0.818 73 K CB 1.725 34.236 32.500 0.019 0.000 1.306 73 K HN 0.363 nan 8.250 nan 0.000 0.435 74 T N -0.367 114.244 114.554 0.096 0.000 2.916 74 T HA 0.738 5.086 4.350 -0.004 0.000 0.292 74 T C -0.851 173.864 174.700 0.025 0.000 1.055 74 T CA -0.611 61.563 62.100 0.123 0.000 1.009 74 T CB 1.737 70.778 68.868 0.289 0.000 1.118 74 T HN 0.419 nan 8.240 nan 0.000 0.497 75 T N 1.541 116.062 114.554 -0.056 0.000 2.840 75 T HA 0.536 4.884 4.350 -0.004 0.000 0.287 75 T C -0.735 173.680 174.700 -0.475 0.000 0.991 75 T CA -0.579 61.339 62.100 -0.304 0.000 0.964 75 T CB 0.453 69.061 68.868 -0.433 0.000 0.954 75 T HN 0.902 nan 8.240 nan 0.000 0.438 76 C N 3.941 122.967 119.300 -0.458 0.000 2.281 76 C HA 0.594 5.051 4.460 -0.004 0.000 0.323 76 C C -0.505 174.223 174.990 -0.438 0.000 1.270 76 C CA -1.073 57.725 59.018 -0.367 0.000 1.559 76 C CB -1.257 26.315 27.740 -0.281 0.000 2.239 76 C HN 0.814 nan 8.230 nan 0.000 0.488 77 F N 4.136 124.024 119.950 -0.103 0.000 2.334 77 F HA 0.539 5.061 4.527 -0.009 0.000 0.367 77 F C 0.102 175.820 175.800 -0.136 0.000 1.115 77 F CA -0.664 57.281 58.000 -0.091 0.000 1.116 77 F CB 0.450 39.423 39.000 -0.045 0.000 1.230 77 F HN 0.260 nan 8.300 nan 0.000 0.484 78 L N 2.148 123.371 121.223 0.000 0.000 2.343 78 L HA 0.334 4.672 4.340 -0.004 0.000 0.275 78 L C 1.366 178.239 176.870 0.005 0.000 1.056 78 L CA 0.030 54.835 54.840 -0.058 0.000 0.804 78 L CB 1.770 43.762 42.059 -0.112 0.000 1.203 78 L HN 0.643 nan 8.230 nan 0.000 0.440 79 S N -0.571 115.130 115.700 0.000 0.000 2.522 79 S HA 0.041 4.509 4.470 -0.004 0.000 0.227 79 S C 0.278 174.882 174.600 0.008 0.000 0.986 79 S CA 0.469 58.673 58.200 0.006 0.000 0.929 79 S CB -0.187 63.016 63.200 0.006 0.000 0.769 79 S HN 0.717 nan 8.310 nan 0.000 0.529 80 D N -0.395 120.010 120.400 0.008 0.000 2.484 80 D HA 0.210 4.848 4.640 -0.004 0.000 0.206 80 D C -0.006 176.314 176.300 0.033 0.000 1.322 80 D CA -0.447 53.564 54.000 0.018 0.000 0.913 80 D CB 0.521 41.334 40.800 0.021 0.000 1.559 80 D HN 0.100 nan 8.370 nan 0.000 0.565 81 I N 2.317 122.908 120.570 0.035 0.000 2.756 81 I HA -0.144 4.024 4.170 -0.004 0.000 0.262 81 I C 0.887 177.066 176.117 0.104 0.000 1.225 81 I CA 0.680 62.018 61.300 0.063 0.000 1.472 81 I CB 0.357 38.364 38.000 0.011 0.000 1.094 81 I HN 0.326 nan 8.210 nan 0.000 0.454 82 D N 1.006 121.449 120.400 0.072 0.000 2.263 82 D HA -0.177 4.461 4.640 -0.004 0.000 0.208 82 D C 1.304 177.667 176.300 0.106 0.000 0.971 82 D CA 1.002 55.050 54.000 0.080 0.000 0.867 82 D CB -0.252 40.578 40.800 0.049 0.000 0.929 82 D HN 0.369 nan 8.370 nan 0.000 0.492 83 D N -0.392 120.069 120.400 0.102 0.000 2.378 83 D HA -0.081 4.557 4.640 -0.004 0.000 0.227 83 D C 1.520 177.906 176.300 0.143 0.000 1.012 83 D CA -0.091 53.969 54.000 0.100 0.000 0.905 83 D CB -0.308 40.535 40.800 0.072 0.000 0.895 83 D HN 0.206 nan 8.370 nan 0.000 0.532 84 F N 1.094 121.088 119.950 0.072 0.000 2.134 84 F HA -0.235 4.288 4.527 -0.008 0.000 0.299 84 F C 2.021 177.912 175.800 0.152 0.000 1.097 84 F CA 1.097 59.172 58.000 0.126 0.000 1.264 84 F CB -0.182 38.858 39.000 0.065 0.000 1.001 84 F HN -0.181 nan 8.300 nan 0.000 0.479 85 V N 1.612 121.543 119.914 0.029 0.000 2.261 85 V HA -0.211 3.906 4.120 -0.004 0.000 0.246 85 V C -0.335 175.670 176.094 -0.148 0.000 1.047 85 V CA 2.367 64.621 62.300 -0.076 0.000 1.015 85 V CB -1.988 29.870 31.823 0.059 0.000 0.642 85 V HN 0.236 nan 8.190 nan 0.000 0.446 86 P HA -0.167 nan 4.420 nan 0.000 0.217 86 P C 1.738 178.991 177.300 -0.078 0.000 1.150 86 P CA 1.287 64.355 63.100 -0.053 0.000 0.832 86 P CB -0.200 31.501 31.700 0.001 0.000 0.787 87 F N 1.915 121.753 119.950 -0.186 0.000 2.091 87 F HA -0.245 4.285 4.527 0.006 0.000 0.299 87 F C 1.860 177.526 175.800 -0.223 0.000 1.103 87 F CA 2.005 59.894 58.000 -0.185 0.000 1.228 87 F CB -1.281 37.583 39.000 -0.227 0.000 0.984 87 F HN -0.164 nan 8.300 nan 0.000 0.477 88 N N 0.187 118.419 118.700 -0.780 0.000 2.270 88 N HA -0.142 4.596 4.740 -0.004 0.000 0.181 88 N C 1.765 176.991 175.510 -0.474 0.000 1.016 88 N CA 1.486 53.986 53.050 -0.917 0.000 0.870 88 N CB -0.266 37.651 38.487 -0.951 0.000 0.979 88 N HN 0.530 nan 8.380 nan 0.000 0.431 89 E N -0.689 119.321 120.200 -0.317 0.000 2.077 89 E HA -0.115 4.232 4.350 -0.004 0.000 0.193 89 E C 1.755 178.258 176.600 -0.161 0.000 0.989 89 E CA 1.129 57.421 56.400 -0.179 0.000 0.800 89 E CB 0.109 29.738 29.700 -0.120 0.000 0.746 89 E HN 0.153 nan 8.360 nan 0.000 0.452 90 V N 0.379 120.181 119.914 -0.186 0.000 2.453 90 V HA -0.236 3.881 4.120 -0.004 0.000 0.247 90 V C 1.966 177.958 176.094 -0.170 0.000 1.048 90 V CA 1.644 63.859 62.300 -0.141 0.000 1.049 90 V CB -0.543 31.231 31.823 -0.083 0.000 0.672 90 V HN 0.343 nan 8.190 nan 0.000 0.457 91 Y N 1.657 121.685 120.300 -0.453 0.000 2.207 91 Y HA -0.259 4.290 4.550 -0.001 0.000 0.287 91 Y C 2.379 178.184 175.900 -0.158 0.000 1.156 91 Y CA 1.609 59.463 58.100 -0.409 0.000 1.182 91 Y CB -0.348 37.615 38.460 -0.829 0.000 0.979 91 Y HN 0.167 nan 8.280 nan 0.000 0.521 92 A N -0.461 122.376 122.820 0.028 0.000 1.972 92 A HA -0.216 4.102 4.320 -0.004 0.000 0.219 92 A C 2.210 179.820 177.584 0.044 0.000 1.169 92 A CA 2.153 54.267 52.037 0.129 0.000 0.635 92 A CB -1.534 17.498 19.000 0.054 0.000 0.810 92 A HN 0.610 nan 8.150 nan 0.000 0.446 93 T N -2.969 111.521 114.554 -0.108 0.000 3.098 93 T HA 0.257 4.604 4.350 -0.004 0.000 0.266 93 T C 1.361 175.863 174.700 -0.329 0.000 1.145 93 T CA 1.174 63.179 62.100 -0.158 0.000 1.092 93 T CB -0.220 68.561 68.868 -0.145 0.000 0.908 93 T HN 0.525 nan 8.240 nan 0.000 0.526 94 A N -0.336 122.112 122.820 -0.620 0.000 2.275 94 A HA 0.583 4.901 4.320 -0.004 0.000 0.212 94 A C 0.137 176.968 177.584 -1.255 0.000 1.201 94 A CA -0.336 50.993 52.037 -1.180 0.000 0.843 94 A CB -0.164 17.665 19.000 -1.951 0.000 0.873 94 A HN 0.470 nan 8.150 nan 0.000 0.492 95 F N -2.085 117.654 119.950 -0.351 0.000 2.654 95 F HA 0.664 5.188 4.527 -0.005 0.000 0.334 95 F C 0.795 176.467 175.800 -0.213 0.000 1.078 95 F CA -0.805 57.045 58.000 -0.250 0.000 0.986 95 F CB 1.572 40.484 39.000 -0.147 0.000 1.362 95 F HN -0.261 nan 8.300 nan 0.000 0.498 96 K N 0.103 120.438 120.400 -0.110 0.000 3.332 96 K HA 0.215 4.532 4.320 -0.004 0.000 0.254 96 K C 1.355 177.747 176.600 -0.347 0.000 1.304 96 K CA 1.032 57.227 56.287 -0.153 0.000 1.215 96 K CB -0.599 31.838 32.500 -0.106 0.000 2.064 96 K HN 0.464 nan 8.250 nan 0.000 0.423 97 S N -0.162 115.318 115.700 -0.367 0.000 2.511 97 S HA 0.217 4.685 4.470 -0.004 0.000 0.214 97 S C -0.032 174.188 174.600 -0.634 0.000 0.997 97 S CA -0.139 57.808 58.200 -0.422 0.000 0.908 97 S CB 0.250 63.342 63.200 -0.179 0.000 0.803 97 S HN 0.114 nan 8.310 nan 0.000 0.504 98 D N 1.492 121.533 120.400 -0.599 0.000 2.396 98 D HA 0.470 5.107 4.640 -0.004 0.000 0.225 98 D C -1.422 174.523 176.300 -0.591 0.000 1.121 98 D CA -0.269 53.455 54.000 -0.461 0.000 0.853 98 D CB 0.530 41.194 40.800 -0.226 0.000 1.043 98 D HN 0.144 nan 8.370 nan 0.000 0.500 99 F N 3.058 122.916 119.950 -0.154 0.000 2.458 99 F HA 0.464 4.990 4.527 -0.002 0.000 0.330 99 F C -1.498 174.158 175.800 -0.240 0.000 1.082 99 F CA -1.994 55.819 58.000 -0.311 0.000 0.995 99 F CB 0.619 39.483 39.000 -0.227 0.000 1.170 99 F HN 0.142 nan 8.300 nan 0.000 0.478 100 P HA 0.460 nan 4.420 nan 0.000 0.278 100 P C -1.073 176.238 177.300 0.017 0.000 1.266 100 P CA -0.712 62.372 63.100 -0.027 0.000 0.807 100 P CB 0.664 32.356 31.700 -0.013 0.000 1.094 101 A N 1.283 124.115 122.820 0.019 0.000 2.425 101 A HA 0.435 4.753 4.320 -0.004 0.000 0.242 101 A C 0.319 177.919 177.584 0.027 0.000 1.077 101 A CA 0.137 52.184 52.037 0.017 0.000 0.781 101 A CB -0.211 18.796 19.000 0.012 0.000 1.020 101 A HN 0.631 nan 8.150 nan 0.000 0.494 102 R N 0.475 120.980 120.500 0.008 0.000 2.668 102 R HA 0.587 4.925 4.340 -0.004 0.000 0.272 102 R C -1.334 174.949 176.300 -0.029 0.000 1.019 102 R CA -0.291 55.811 56.100 0.003 0.000 0.894 102 R CB 1.849 32.145 30.300 -0.007 0.000 1.228 102 R HN 0.765 nan 8.270 nan 0.000 0.460 103 S N 0.771 116.437 115.700 -0.056 0.000 2.599 103 S HA 0.899 5.367 4.470 -0.004 0.000 0.294 103 S C -1.543 172.982 174.600 -0.125 0.000 1.094 103 S CA -0.718 57.434 58.200 -0.080 0.000 0.931 103 S CB 2.025 65.180 63.200 -0.075 0.000 1.093 103 S HN 0.729 nan 8.310 nan 0.000 0.488 104 A N 1.214 123.969 122.820 -0.108 0.000 2.465 104 A HA 0.770 5.087 4.320 -0.004 0.000 0.292 104 A C -0.845 176.683 177.584 -0.092 0.000 1.041 104 A CA -0.754 51.214 52.037 -0.115 0.000 0.718 104 A CB 0.877 19.885 19.000 0.012 0.000 1.266 104 A HN 1.450 nan 8.150 nan 0.000 0.403 105 V N -0.528 119.344 119.914 -0.071 0.000 3.147 105 V HA 0.751 4.869 4.120 -0.004 0.000 0.306 105 V C -0.496 175.614 176.094 0.026 0.000 1.209 105 V CA -0.805 61.487 62.300 -0.013 0.000 1.023 105 V CB 1.761 33.604 31.823 0.033 0.000 1.059 105 V HN 0.980 nan 8.190 nan 0.000 0.435 106 E N 1.637 121.849 120.200 0.020 0.000 2.194 106 E HA 0.549 4.896 4.350 -0.004 0.000 0.284 106 E C -0.257 176.370 176.600 0.046 0.000 1.035 106 E CA -0.577 55.840 56.400 0.028 0.000 0.836 106 E CB 1.630 31.335 29.700 0.009 0.000 1.070 106 E HN 1.009 nan 8.360 nan 0.000 0.401 107 V N 1.558 121.505 119.914 0.056 0.000 2.973 107 V HA 0.527 4.644 4.120 -0.004 0.000 0.314 107 V C 1.128 177.218 176.094 -0.008 0.000 1.066 107 V CA 0.139 62.449 62.300 0.018 0.000 1.021 107 V CB 1.281 33.089 31.823 -0.025 0.000 1.076 107 V HN 0.786 nan 8.190 nan 0.000 0.462 108 A N 1.528 124.334 122.820 -0.024 0.000 1.969 108 A HA 0.188 4.505 4.320 -0.004 0.000 0.218 108 A C 1.251 178.820 177.584 -0.025 0.000 1.169 108 A CA 1.272 53.297 52.037 -0.022 0.000 0.635 108 A CB -0.239 18.746 19.000 -0.024 0.000 0.810 108 A HN 0.896 nan 8.150 nan 0.000 0.445 109 R N -2.261 118.215 120.500 -0.040 0.000 2.687 109 R HA 0.589 4.927 4.340 -0.004 0.000 0.265 109 R C -2.014 174.251 176.300 -0.057 0.000 1.048 109 R CA -0.585 55.492 56.100 -0.037 0.000 0.884 109 R CB 0.900 31.180 30.300 -0.034 0.000 1.258 109 R HN 0.250 nan 8.270 nan 0.000 0.469 110 L N 1.678 122.876 121.223 -0.042 0.000 2.283 110 L HA 0.645 4.983 4.340 -0.004 0.000 0.259 110 L C -2.228 174.620 176.870 -0.036 0.000 1.027 110 L CA -2.454 52.355 54.840 -0.051 0.000 0.828 110 L CB 2.039 44.082 42.059 -0.026 0.000 1.380 110 L HN 0.446 nan 8.230 nan 0.000 0.425 111 P HA 0.018 nan 4.420 nan 0.000 0.262 111 P C -0.599 176.698 177.300 -0.006 0.000 1.182 111 P CA 0.150 63.236 63.100 -0.025 0.000 0.761 111 P CB 0.190 31.875 31.700 -0.026 0.000 0.795 112 K N 1.894 122.293 120.400 -0.002 0.000 3.130 112 K HA -0.285 4.033 4.320 -0.004 0.000 0.282 112 K C -0.241 176.363 176.600 0.006 0.000 1.145 112 K CA 1.075 57.365 56.287 0.005 0.000 0.831 112 K CB -2.286 30.222 32.500 0.013 0.000 1.226 112 K HN 0.573 nan 8.250 nan 0.000 0.478 113 D N -1.518 118.882 120.400 0.001 0.000 2.911 113 D HA -0.165 4.473 4.640 -0.004 0.000 0.227 113 D C 0.390 176.696 176.300 0.010 0.000 1.164 113 D CA 1.251 55.253 54.000 0.003 0.000 0.782 113 D CB -1.288 39.514 40.800 0.003 0.000 1.094 113 D HN 0.480 nan 8.370 nan 0.000 0.425 114 V N -2.437 117.485 119.914 0.014 0.000 2.999 114 V HA 0.019 4.137 4.120 -0.004 0.000 0.307 114 V C 1.553 177.660 176.094 0.022 0.000 1.084 114 V CA 0.008 62.321 62.300 0.023 0.000 1.155 114 V CB 1.158 33.000 31.823 0.032 0.000 0.975 114 V HN 0.081 nan 8.190 nan 0.000 0.490 115 K N 1.657 122.073 120.400 0.028 0.000 2.228 115 K HA 0.298 4.615 4.320 -0.004 0.000 0.202 115 K C 0.117 176.725 176.600 0.013 0.000 1.051 115 K CA 0.985 57.285 56.287 0.022 0.000 0.960 115 K CB 0.149 32.667 32.500 0.030 0.000 0.743 115 K HN 0.708 nan 8.250 nan 0.000 0.458 116 I N 0.343 120.932 120.570 0.031 0.000 2.656 116 I HA 0.160 4.327 4.170 -0.004 0.000 0.292 116 I C -1.946 174.220 176.117 0.081 0.000 1.144 116 I CA -0.577 60.739 61.300 0.026 0.000 1.038 116 I CB 2.258 40.278 38.000 0.034 0.000 1.244 116 I HN -0.091 nan 8.210 nan 0.000 0.420 117 E N 7.477 127.751 120.200 0.122 0.000 2.275 117 E HA 0.602 4.950 4.350 -0.004 0.000 0.270 117 E C -1.842 174.900 176.600 0.237 0.000 0.882 117 E CA -0.607 55.908 56.400 0.192 0.000 0.758 117 E CB 1.758 31.583 29.700 0.208 0.000 1.195 117 E HN 0.615 nan 8.360 nan 0.000 0.419 118 I N 4.443 125.142 120.570 0.215 0.000 2.468 118 I HA 0.207 4.375 4.170 -0.004 0.000 0.285 118 I C -0.511 175.724 176.117 0.197 0.000 1.039 118 I CA -0.713 60.704 61.300 0.194 0.000 1.074 118 I CB 1.773 39.937 38.000 0.274 0.000 1.228 118 I HN 0.527 nan 8.210 nan 0.000 0.436 119 E N 6.624 126.922 120.200 0.164 0.000 2.216 119 E HA 0.607 4.955 4.350 -0.004 0.000 0.279 119 E C -0.723 175.962 176.600 0.142 0.000 0.997 119 E CA -0.795 55.706 56.400 0.169 0.000 0.817 119 E CB 2.469 32.293 29.700 0.207 0.000 1.096 119 E HN 0.360 nan 8.360 nan 0.000 0.393 120 V N 0.606 120.599 119.914 0.131 0.000 2.864 120 V HA 0.709 4.826 4.120 -0.004 0.000 0.314 120 V C -0.653 175.453 176.094 0.021 0.000 1.073 120 V CA -0.975 61.386 62.300 0.101 0.000 0.956 120 V CB 1.341 33.238 31.823 0.123 0.000 1.023 120 V HN 0.768 nan 8.190 nan 0.000 0.435 121 I N 3.008 123.550 120.570 -0.045 0.000 2.466 121 I HA 0.867 5.035 4.170 -0.004 0.000 0.289 121 I C -0.047 175.981 176.117 -0.150 0.000 1.026 121 I CA -0.721 60.442 61.300 -0.227 0.000 1.078 121 I CB 1.877 39.678 38.000 -0.332 0.000 1.249 121 I HN 1.041 nan 8.210 nan 0.000 0.429 122 A N 4.794 127.511 122.820 -0.172 0.000 2.486 122 A HA 0.539 4.856 4.320 -0.004 0.000 0.300 122 A C -0.924 176.619 177.584 -0.069 0.000 1.048 122 A CA -0.591 51.403 52.037 -0.071 0.000 0.696 122 A CB 1.762 20.739 19.000 -0.039 0.000 1.278 122 A HN 0.748 nan 8.150 nan 0.000 0.405 123 E N 2.162 122.363 120.200 0.002 0.000 2.313 123 E HA 0.399 4.747 4.350 -0.004 0.000 0.276 123 E C -0.811 175.811 176.600 0.036 0.000 1.031 123 E CA -0.405 56.014 56.400 0.032 0.000 0.857 123 E CB 0.508 30.259 29.700 0.086 0.000 1.040 123 E HN 0.611 nan 8.360 nan 0.000 0.408 124 L N 5.732 126.953 121.223 -0.002 0.000 2.410 124 L HA 0.176 4.514 4.340 -0.004 0.000 0.273 124 L C 0.695 177.514 176.870 -0.084 0.000 1.144 124 L CA -0.308 54.505 54.840 -0.046 0.000 0.863 124 L CB 0.167 42.209 42.059 -0.030 0.000 1.140 124 L HN 0.580 nan 8.230 nan 0.000 0.463 125 I N 0.000 120.443 120.570 -0.212 0.000 2.984 125 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 125 I CA 0.000 61.137 61.300 -0.271 0.000 1.566 125 I CB 0.000 37.792 38.000 -0.346 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494