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 2ak4_1_T DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEKEDVTL DcVYETRTTY YLFWYKQPPS GELVFLIRRN DATA SEQUENCE SFDQNESGXX RYSWNFQKST SSFNFTITAS QVVDSAVYFc ALSGFYNTXX DATA SEQUENCE XDKLIFGTGT RLQVFPNIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 1 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 2 K N 1.178 121.564 120.400 -0.023 0.000 2.572 2 K HA 0.568 4.888 4.320 -0.000 0.000 0.263 2 K C -1.798 174.814 176.600 0.019 0.000 0.932 2 K CA -0.460 55.826 56.287 -0.002 0.000 0.838 2 K CB 2.194 34.697 32.500 0.007 0.000 1.366 2 K HN 0.334 nan 8.250 nan 0.000 0.425 3 V N 2.409 122.335 119.914 0.020 0.000 2.444 3 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 3 V C -0.679 175.449 176.094 0.057 0.000 1.022 3 V CA -0.673 61.651 62.300 0.041 0.000 0.850 3 V CB 1.719 33.534 31.823 -0.014 0.000 0.992 3 V HN 0.799 nan 8.190 nan 0.000 0.426 4 T N 5.043 119.640 114.554 0.072 0.000 2.791 4 T HA 0.427 4.777 4.350 -0.000 0.000 0.288 4 T C -0.372 174.379 174.700 0.086 0.000 0.999 4 T CA -0.418 61.724 62.100 0.070 0.000 0.952 4 T CB 1.042 69.942 68.868 0.055 0.000 0.938 4 T HN 0.687 nan 8.240 nan 0.000 0.444 5 Q N 1.880 121.733 119.800 0.087 0.000 2.462 5 Q HA 0.477 4.817 4.340 -0.000 0.000 0.247 5 Q C 0.972 177.024 176.000 0.086 0.000 1.044 5 Q CA -0.623 55.241 55.803 0.102 0.000 0.803 5 Q CB 1.360 30.161 28.738 0.105 0.000 1.190 5 Q HN 0.845 nan 8.270 nan 0.000 0.507 6 A N 3.041 125.908 122.820 0.079 0.000 1.972 6 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 6 A C 0.732 178.349 177.584 0.054 0.000 1.169 6 A CA 0.992 53.065 52.037 0.060 0.000 0.635 6 A CB 0.077 19.107 19.000 0.051 0.000 0.810 6 A HN 0.659 nan 8.150 nan 0.000 0.446 7 Q N -0.095 119.741 119.800 0.060 0.000 2.304 7 Q HA 0.325 4.665 4.340 -0.000 0.000 0.260 7 Q C 0.682 176.711 176.000 0.048 0.000 0.965 7 Q CA 0.294 56.126 55.803 0.048 0.000 0.898 7 Q CB 0.968 29.732 28.738 0.043 0.000 1.196 7 Q HN 0.401 nan 8.270 nan 0.000 0.402 8 T N 0.333 114.910 114.554 0.039 0.000 2.818 8 T HA -0.018 4.332 4.350 -0.000 0.000 0.246 8 T C 0.177 174.897 174.700 0.033 0.000 1.036 8 T CA 0.400 62.523 62.100 0.037 0.000 1.160 8 T CB 0.292 69.183 68.868 0.038 0.000 0.869 8 T HN 0.371 nan 8.240 nan 0.000 0.419 9 E N -0.164 120.055 120.200 0.032 0.000 2.266 9 E HA 0.674 5.024 4.350 -0.000 0.000 0.268 9 E C -1.283 175.328 176.600 0.018 0.000 0.879 9 E CA -0.663 55.754 56.400 0.029 0.000 0.762 9 E CB 2.016 31.742 29.700 0.044 0.000 1.199 9 E HN 0.344 nan 8.360 nan 0.000 0.422 10 I N 1.550 122.119 120.570 -0.003 0.000 2.499 10 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 10 I C -0.400 175.683 176.117 -0.057 0.000 1.048 10 I CA -0.576 60.709 61.300 -0.026 0.000 1.062 10 I CB 2.480 40.446 38.000 -0.057 0.000 1.238 10 I HN 0.354 nan 8.210 nan 0.000 0.426 11 S N 5.467 121.152 115.700 -0.025 0.000 2.530 11 S HA 0.687 5.157 4.470 -0.000 0.000 0.322 11 S C -0.347 174.242 174.600 -0.018 0.000 1.085 11 S CA -0.673 57.504 58.200 -0.038 0.000 1.096 11 S CB 1.617 64.941 63.200 0.206 0.000 0.988 11 S HN 0.448 nan 8.310 nan 0.000 0.466 12 V N 1.010 120.864 119.914 -0.100 0.000 3.074 12 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 12 V C -0.255 175.829 176.094 -0.017 0.000 1.117 12 V CA -0.907 61.368 62.300 -0.042 0.000 1.014 12 V CB 1.434 33.208 31.823 -0.081 0.000 1.057 12 V HN 0.452 nan 8.190 nan 0.000 0.438 13 V N 0.925 120.858 119.914 0.031 0.000 2.863 13 V HA 0.332 4.452 4.120 -0.000 0.000 0.307 13 V C 0.617 176.705 176.094 -0.010 0.000 1.061 13 V CA -0.516 61.812 62.300 0.047 0.000 1.024 13 V CB 1.144 33.003 31.823 0.059 0.000 1.049 13 V HN 1.052 nan 8.190 nan 0.000 0.471 14 E N 2.011 122.205 120.200 -0.010 0.000 2.760 14 E HA 0.127 4.477 4.350 -0.000 0.000 0.268 14 E C 1.066 177.645 176.600 -0.035 0.000 0.935 14 E CA 1.073 57.455 56.400 -0.030 0.000 0.960 14 E CB 0.011 29.695 29.700 -0.026 0.000 0.931 14 E HN 0.870 nan 8.360 nan 0.000 0.483 15 K N 1.168 121.540 120.400 -0.047 0.000 3.609 15 K HA -0.252 4.068 4.320 -0.000 0.000 0.277 15 K C 0.130 176.695 176.600 -0.058 0.000 1.196 15 K CA 1.823 58.080 56.287 -0.049 0.000 1.022 15 K CB -2.064 30.413 32.500 -0.038 0.000 1.292 15 K HN 0.664 nan 8.250 nan 0.000 0.484 16 E N 1.528 121.692 120.200 -0.061 0.000 2.354 16 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 16 E C -0.575 175.963 176.600 -0.103 0.000 1.036 16 E CA -0.503 55.854 56.400 -0.071 0.000 0.876 16 E CB 0.620 30.283 29.700 -0.061 0.000 1.009 16 E HN 0.495 nan 8.360 nan 0.000 0.416 17 D N 1.245 121.578 120.400 -0.112 0.000 2.304 17 D HA 0.278 4.918 4.640 -0.000 0.000 0.247 17 D C -0.719 175.471 176.300 -0.183 0.000 1.089 17 D CA -0.143 53.764 54.000 -0.154 0.000 0.910 17 D CB 1.603 42.318 40.800 -0.142 0.000 1.199 17 D HN -0.014 nan 8.370 nan 0.000 0.426 18 V N 1.126 120.882 119.914 -0.263 0.000 2.808 18 V HA 0.348 4.467 4.120 -0.000 0.000 0.308 18 V C -0.657 175.195 176.094 -0.404 0.000 1.099 18 V CA -0.459 61.664 62.300 -0.296 0.000 0.920 18 V CB 2.525 34.170 31.823 -0.296 0.000 1.014 18 V HN 0.571 nan 8.190 nan 0.000 0.425 19 T N 6.643 121.004 114.554 -0.322 0.000 2.792 19 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 19 T C -0.610 173.924 174.700 -0.275 0.000 0.990 19 T CA -0.294 61.603 62.100 -0.338 0.000 0.960 19 T CB 0.964 69.706 68.868 -0.210 0.000 0.939 19 T HN 0.377 nan 8.240 nan 0.000 0.439 20 L N 3.496 124.514 121.223 -0.342 0.000 2.272 20 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 20 L C -0.126 176.803 176.870 0.098 0.000 1.032 20 L CA -1.044 53.722 54.840 -0.123 0.000 0.810 20 L CB 0.951 42.910 42.059 -0.167 0.000 1.205 20 L HN 0.496 nan 8.230 nan 0.000 0.422 21 D N 1.667 122.170 120.400 0.170 0.000 2.264 21 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 21 D C -0.692 175.816 176.300 0.348 0.000 1.070 21 D CA -0.141 53.993 54.000 0.224 0.000 0.912 21 D CB 2.038 42.915 40.800 0.129 0.000 1.193 21 D HN 0.399 nan 8.370 nan 0.000 0.427 22 c N 2.624 121.447 118.600 0.372 0.000 2.505 22 c HA 0.493 5.063 4.570 -0.000 0.000 0.342 22 c C -1.089 173.177 174.090 0.293 0.000 1.121 22 c CA -0.356 56.167 56.329 0.325 0.000 1.306 22 c CB -0.141 42.591 42.510 0.370 0.000 1.897 22 c HN 0.356 nan 8.230 nan 0.000 0.446 23 V N 7.148 127.176 119.914 0.189 0.000 2.513 23 V HA 0.644 4.764 4.120 -0.000 0.000 0.299 23 V C -0.514 175.658 176.094 0.131 0.000 1.035 23 V CA -0.455 61.910 62.300 0.109 0.000 0.889 23 V CB 1.319 33.163 31.823 0.033 0.000 0.988 23 V HN 0.850 nan 8.190 nan 0.000 0.440 24 Y N 0.862 121.178 120.300 0.028 0.000 2.605 24 Y HA 0.881 5.431 4.550 -0.000 0.000 0.343 24 Y C -0.594 175.268 175.900 -0.062 0.000 1.036 24 Y CA -1.359 56.722 58.100 -0.032 0.000 1.065 24 Y CB 1.847 40.271 38.460 -0.060 0.000 1.288 24 Y HN 0.582 nan 8.280 nan 0.000 0.481 25 E N 1.061 121.314 120.200 0.089 0.000 2.263 25 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 25 E C -1.579 175.023 176.600 0.004 0.000 0.884 25 E CA -0.849 55.550 56.400 -0.001 0.000 0.766 25 E CB 2.489 32.174 29.700 -0.025 0.000 1.196 25 E HN 0.757 nan 8.360 nan 0.000 0.416 26 T N 0.877 115.410 114.554 -0.035 0.000 2.906 26 T HA 0.244 4.594 4.350 -0.000 0.000 0.295 26 T C 0.150 174.816 174.700 -0.057 0.000 1.061 26 T CA -0.621 61.411 62.100 -0.114 0.000 1.000 26 T CB 1.489 70.141 68.868 -0.360 0.000 1.103 26 T HN 0.464 nan 8.240 nan 0.000 0.486 27 R N 1.921 122.398 120.500 -0.038 0.000 2.340 27 R HA 0.092 4.432 4.340 -0.000 0.000 0.215 27 R C 1.036 177.366 176.300 0.049 0.000 1.017 27 R CA 0.859 56.965 56.100 0.009 0.000 1.111 27 R CB -0.268 30.040 30.300 0.012 0.000 1.049 27 R HN 0.631 nan 8.270 nan 0.000 0.490 28 T N -2.034 112.675 114.554 0.258 0.000 2.969 28 T HA 0.146 4.496 4.350 -0.000 0.000 0.258 28 T C -0.162 174.721 174.700 0.305 0.000 0.962 28 T CA 0.228 62.490 62.100 0.269 0.000 0.903 28 T CB 0.568 69.535 68.868 0.165 0.000 1.177 28 T HN 0.056 nan 8.240 nan 0.000 0.511 29 T N 1.789 116.539 114.554 0.328 0.000 2.916 29 T HA 0.712 5.061 4.350 -0.000 0.000 0.298 29 T C -2.002 172.921 174.700 0.371 0.000 1.031 29 T CA -0.525 61.704 62.100 0.215 0.000 0.993 29 T CB 1.163 70.129 68.868 0.164 0.000 1.045 29 T HN 0.427 nan 8.240 nan 0.000 0.454 30 Y N 0.973 121.441 120.300 0.280 0.000 2.814 30 Y HA 0.675 5.225 4.550 -0.000 0.000 0.348 30 Y C -1.886 173.973 175.900 -0.067 0.000 1.245 30 Y CA -1.873 56.289 58.100 0.103 0.000 1.086 30 Y CB 0.556 38.934 38.460 -0.137 0.000 1.373 30 Y HN 0.736 nan 8.280 nan 0.000 0.451 31 Y N 0.054 120.131 120.300 -0.371 0.000 2.634 31 Y HA 0.934 5.484 4.550 -0.000 0.000 0.340 31 Y C -2.077 173.477 175.900 -0.578 0.000 1.058 31 Y CA -1.934 55.792 58.100 -0.624 0.000 1.081 31 Y CB 1.793 39.718 38.460 -0.892 0.000 1.295 31 Y HN 0.684 nan 8.280 nan 0.000 0.487 32 L N 2.142 123.078 121.223 -0.478 0.000 2.388 32 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 32 L C -1.248 175.536 176.870 -0.142 0.000 0.998 32 L CA -0.483 54.093 54.840 -0.440 0.000 0.817 32 L CB 2.441 44.219 42.059 -0.468 0.000 1.338 32 L HN 0.728 nan 8.230 nan 0.000 0.414 33 F N -0.053 119.867 119.950 -0.050 0.000 2.522 33 F HA 0.448 4.975 4.527 -0.000 0.000 0.324 33 F C -0.885 174.903 175.800 -0.021 0.000 1.077 33 F CA -0.682 57.347 58.000 0.049 0.000 0.944 33 F CB 2.009 41.126 39.000 0.195 0.000 1.175 33 F HN 0.336 nan 8.300 nan 0.000 0.468 34 W N 2.261 123.604 121.300 0.073 0.000 2.587 34 W HA 0.498 5.158 4.660 -0.000 0.000 0.324 34 W C -1.394 175.056 176.519 -0.116 0.000 1.040 34 W CA -0.534 56.807 57.345 -0.007 0.000 1.222 34 W CB 1.343 30.654 29.460 -0.249 0.000 1.381 34 W HN 0.273 nan 8.180 nan 0.000 0.483 35 Y N 2.220 122.719 120.300 0.333 0.000 2.485 35 Y HA 0.396 4.945 4.550 -0.000 0.000 0.345 35 Y C 0.020 176.118 175.900 0.330 0.000 0.998 35 Y CA -1.350 56.907 58.100 0.261 0.000 1.059 35 Y CB 2.145 40.769 38.460 0.274 0.000 1.234 35 Y HN 0.174 nan 8.280 nan 0.000 0.461 36 K N 2.455 123.036 120.400 0.301 0.000 2.182 36 K HA 0.371 4.691 4.320 -0.000 0.000 0.262 36 K C -1.257 175.407 176.600 0.107 0.000 0.957 36 K CA -0.707 55.613 56.287 0.055 0.000 0.842 36 K CB 1.350 33.849 32.500 -0.002 0.000 1.099 36 K HN 0.795 nan 8.250 nan 0.000 0.438 37 Q N 6.104 125.906 119.800 0.003 0.000 2.454 37 Q HA 0.333 4.673 4.340 -0.000 0.000 0.255 37 Q C -2.402 173.582 176.000 -0.026 0.000 1.034 37 Q CA -2.205 53.640 55.803 0.071 0.000 0.736 37 Q CB 1.483 30.355 28.738 0.222 0.000 1.210 37 Q HN 0.401 nan 8.270 nan 0.000 0.500 38 P HA 0.148 nan 4.420 nan 0.000 0.272 38 P C -2.262 175.044 177.300 0.009 0.000 1.240 38 P CA -1.140 61.952 63.100 -0.014 0.000 0.791 38 P CB 0.495 32.203 31.700 0.013 0.000 0.978 39 P HA -0.184 nan 4.420 nan 0.000 0.218 39 P C 1.872 179.189 177.300 0.028 0.000 1.146 39 P CA 1.662 64.777 63.100 0.024 0.000 0.820 39 P CB -0.267 31.449 31.700 0.027 0.000 0.778 40 S N -2.073 113.642 115.700 0.026 0.000 2.419 40 S HA -0.065 4.404 4.470 -0.000 0.000 0.235 40 S C 1.707 176.322 174.600 0.025 0.000 1.019 40 S CA 1.771 59.986 58.200 0.025 0.000 0.982 40 S CB -0.920 62.295 63.200 0.026 0.000 0.789 40 S HN 0.341 nan 8.310 nan 0.000 0.490 41 G N 0.643 109.460 108.800 0.029 0.000 2.278 41 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.210 41 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.210 41 G C -0.051 174.863 174.900 0.024 0.000 1.000 41 G CA 0.210 45.325 45.100 0.026 0.000 0.635 41 G HN 0.712 nan 8.290 nan 0.000 0.495 42 E N 1.609 121.827 120.200 0.031 0.000 2.392 42 E HA 0.490 4.840 4.350 -0.000 0.000 0.256 42 E C -0.315 176.324 176.600 0.066 0.000 1.145 42 E CA -0.342 56.080 56.400 0.035 0.000 0.929 42 E CB 1.003 30.728 29.700 0.041 0.000 0.998 42 E HN 0.421 nan 8.360 nan 0.000 0.442 43 L N 1.681 122.951 121.223 0.079 0.000 2.287 43 L HA 0.331 4.671 4.340 -0.000 0.000 0.287 43 L C -0.130 176.917 176.870 0.294 0.000 1.022 43 L CA -1.064 53.882 54.840 0.178 0.000 0.814 43 L CB 1.685 43.773 42.059 0.049 0.000 1.217 43 L HN 0.438 nan 8.230 nan 0.000 0.420 44 V N 3.910 124.011 119.914 0.311 0.000 2.448 44 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 44 V C -0.511 175.595 176.094 0.019 0.000 1.025 44 V CA -0.647 61.778 62.300 0.208 0.000 0.859 44 V CB 1.458 33.363 31.823 0.136 0.000 0.988 44 V HN 0.548 nan 8.190 nan 0.000 0.431 45 F N 5.904 125.622 119.950 -0.387 0.000 2.572 45 F HA 0.353 4.880 4.527 -0.000 0.000 0.370 45 F C 0.517 176.071 175.800 -0.410 0.000 1.103 45 F CA 0.335 57.788 58.000 -0.910 0.000 1.286 45 F CB 0.841 39.445 39.000 -0.659 0.000 1.105 45 F HN 0.615 nan 8.300 nan 0.000 0.583 46 L N 5.662 126.219 121.223 -1.109 0.000 2.515 46 L HA 0.365 4.705 4.340 -0.000 0.000 0.202 46 L C -0.006 176.203 176.870 -1.100 0.000 1.056 46 L CA -0.001 54.437 54.840 -0.670 0.000 0.847 46 L CB 0.406 42.275 42.059 -0.316 0.000 1.131 46 L HN 0.532 nan 8.230 nan 0.000 0.484 47 I N -0.385 119.267 120.570 -1.529 0.000 2.882 47 I HA 0.277 4.447 4.170 -0.000 0.000 0.298 47 I C -1.557 174.236 176.117 -0.540 0.000 1.462 47 I CA -0.367 60.256 61.300 -1.127 0.000 1.000 47 I CB 2.916 39.976 38.000 -1.566 0.000 1.340 47 I HN 0.087 nan 8.210 nan 0.000 0.462 48 R N 4.471 124.944 120.500 -0.045 0.000 2.561 48 R HA 0.649 4.989 4.340 -0.000 0.000 0.297 48 R C -1.447 174.801 176.300 -0.087 0.000 0.969 48 R CA -0.698 55.518 56.100 0.192 0.000 0.879 48 R CB 1.912 32.458 30.300 0.411 0.000 1.178 48 R HN 0.615 nan 8.270 nan 0.000 0.445 49 R N 3.026 123.372 120.500 -0.257 0.000 2.476 49 R HA 0.344 4.684 4.340 -0.000 0.000 0.305 49 R C -1.341 174.561 176.300 -0.663 0.000 0.965 49 R CA -0.607 55.187 56.100 -0.509 0.000 0.867 49 R CB 0.948 30.762 30.300 -0.809 0.000 1.176 49 R HN 0.598 nan 8.270 nan 0.000 0.447 50 N N 1.643 119.956 118.700 -0.645 0.000 2.514 50 N HA -0.001 4.739 4.740 -0.000 0.000 0.277 50 N C 0.658 175.523 175.510 -1.074 0.000 1.126 50 N CA 0.338 52.893 53.050 -0.825 0.000 0.978 50 N CB 1.807 39.691 38.487 -1.005 0.000 1.106 50 N HN 0.796 nan 8.380 nan 0.000 0.461 51 S N 1.588 116.669 115.700 -1.031 0.000 2.420 51 S HA -0.201 4.269 4.470 -0.000 0.000 0.237 51 S C 1.310 175.670 174.600 -0.400 0.000 1.023 51 S CA 1.093 58.774 58.200 -0.865 0.000 0.991 51 S CB -0.624 61.718 63.200 -1.429 0.000 0.792 51 S HN 0.609 nan 8.310 nan 0.000 0.488 52 F N 0.714 120.549 119.950 -0.191 0.000 2.797 52 F HA 0.517 5.044 4.527 -0.000 0.000 0.302 52 F C 0.215 175.992 175.800 -0.039 0.000 1.130 52 F CA -1.406 56.546 58.000 -0.080 0.000 1.387 52 F CB -0.517 38.424 39.000 -0.099 0.000 1.107 52 F HN -0.009 nan 8.300 nan 0.000 0.577 53 D N 0.974 121.300 120.400 -0.124 0.000 2.332 53 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 53 D C -0.403 175.938 176.300 0.069 0.000 1.050 53 D CA -0.320 53.671 54.000 -0.015 0.000 0.970 53 D CB 0.890 41.622 40.800 -0.115 0.000 1.141 53 D HN 0.008 nan 8.370 nan 0.000 0.485 54 Q N 0.944 120.842 119.800 0.162 0.000 3.174 54 Q HA -0.252 4.088 4.340 -0.000 0.000 0.032 54 Q C -1.500 174.602 176.000 0.170 0.000 1.677 54 Q CA 0.770 56.659 55.803 0.143 0.000 0.266 54 Q CB -0.610 28.192 28.738 0.107 0.000 0.583 54 Q HN 0.495 nan 8.270 nan 0.000 0.322 55 N N 2.020 120.829 118.700 0.181 0.000 2.489 55 N HA 0.791 5.531 4.740 -0.000 0.000 0.284 55 N C 0.009 175.617 175.510 0.163 0.000 1.158 55 N CA 0.112 53.287 53.050 0.208 0.000 0.965 55 N CB 1.242 39.864 38.487 0.225 0.000 1.195 55 N HN 0.822 nan 8.380 nan 0.000 0.506 56 E N -0.410 119.897 120.200 0.179 0.000 2.233 56 E HA 0.757 5.106 4.350 -0.000 0.000 0.223 56 E C -1.030 175.654 176.600 0.139 0.000 1.048 56 E CA -0.560 55.924 56.400 0.140 0.000 0.883 56 E CB 1.460 31.238 29.700 0.131 0.000 1.925 56 E HN 0.628 nan 8.360 nan 0.000 0.460 57 S N -1.099 114.634 115.700 0.055 0.000 3.191 57 S HA 0.512 4.981 4.470 -0.000 0.000 0.218 57 S C 0.277 174.895 174.600 0.030 0.000 0.430 57 S CA 0.535 58.761 58.200 0.043 0.000 0.685 57 S CB -1.102 62.135 63.200 0.062 0.000 0.700 57 S HN 2.877 nan 8.310 nan 0.000 0.714 62 Y N 1.940 122.145 120.300 -0.159 0.000 2.342 62 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 62 Y C 0.513 176.142 175.900 -0.451 0.000 1.067 62 Y CA -1.742 56.160 58.100 -0.329 0.000 1.128 62 Y CB 1.836 40.132 38.460 -0.273 0.000 1.200 62 Y HN -0.029 nan 8.280 nan 0.000 0.464 63 S N 2.658 118.029 115.700 -0.548 0.000 2.541 63 S HA 0.680 5.149 4.470 -0.000 0.000 0.271 63 S C -1.703 172.548 174.600 -0.582 0.000 1.133 63 S CA -0.972 57.006 58.200 -0.370 0.000 0.876 63 S CB 1.725 64.835 63.200 -0.150 0.000 1.105 63 S HN 0.584 nan 8.310 nan 0.000 0.470 64 W N 1.824 123.147 121.300 0.039 0.000 2.739 64 W HA 0.433 5.092 4.660 -0.000 0.000 0.331 64 W C -0.401 176.215 176.519 0.161 0.000 1.049 64 W CA -0.634 56.711 57.345 0.000 0.000 1.234 64 W CB 2.012 31.428 29.460 -0.073 0.000 1.404 64 W HN 0.844 nan 8.180 nan 0.000 0.477 65 N N 2.963 121.879 118.700 0.360 0.000 2.501 65 N HA 0.227 4.967 4.740 -0.000 0.000 0.245 65 N C -1.443 174.430 175.510 0.604 0.000 0.974 65 N CA -0.420 52.856 53.050 0.377 0.000 0.941 65 N CB 0.695 39.303 38.487 0.203 0.000 1.122 65 N HN 0.234 nan 8.380 nan 0.000 0.507 66 F N 3.701 123.946 119.950 0.492 0.000 2.391 66 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 66 F C -0.649 175.306 175.800 0.258 0.000 1.122 66 F CA -0.441 57.823 58.000 0.441 0.000 1.120 66 F CB 0.843 39.970 39.000 0.212 0.000 1.142 66 F HN 0.353 nan 8.300 nan 0.000 0.483 67 Q N 6.940 126.554 119.800 -0.309 0.000 2.401 67 Q HA 0.133 4.473 4.340 -0.000 0.000 0.260 67 Q C 0.721 176.405 176.000 -0.528 0.000 1.034 67 Q CA -0.363 55.235 55.803 -0.341 0.000 0.737 67 Q CB 1.915 30.599 28.738 -0.090 0.000 1.227 67 Q HN 0.863 nan 8.270 nan 0.000 0.488 68 K N 1.201 121.211 120.400 -0.651 0.000 2.057 68 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 68 K C 1.718 178.232 176.600 -0.142 0.000 1.050 68 K CA 1.766 57.840 56.287 -0.355 0.000 0.935 68 K CB 0.318 32.737 32.500 -0.136 0.000 0.715 68 K HN 0.536 nan 8.250 nan 0.000 0.439 69 S N -0.643 114.987 115.700 -0.117 0.000 2.423 69 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 69 S C 1.543 176.091 174.600 -0.085 0.000 1.014 69 S CA 1.518 59.677 58.200 -0.068 0.000 0.965 69 S CB -0.173 63.002 63.200 -0.043 0.000 0.785 69 S HN 0.237 nan 8.310 nan 0.000 0.495 70 T N 0.849 115.336 114.554 -0.112 0.000 3.040 70 T HA 0.312 4.662 4.350 -0.000 0.000 0.250 70 T C 0.392 174.984 174.700 -0.179 0.000 1.058 70 T CA 0.409 62.445 62.100 -0.106 0.000 0.988 70 T CB -0.107 68.724 68.868 -0.062 0.000 0.993 70 T HN 0.377 nan 8.240 nan 0.000 0.519 71 S N 1.760 117.294 115.700 -0.277 0.000 3.682 71 S HA -0.143 4.326 4.470 -0.000 0.000 0.354 71 S C 0.418 174.717 174.600 -0.502 0.000 1.034 71 S CA 0.495 58.306 58.200 -0.648 0.000 1.084 71 S CB -1.872 60.871 63.200 -0.761 0.000 0.903 71 S HN 0.905 nan 8.310 nan 0.000 0.470 72 S N -0.015 115.655 115.700 -0.050 0.000 2.599 72 S HA 0.882 5.352 4.470 -0.000 0.000 0.294 72 S C -0.889 174.044 174.600 0.555 0.000 1.094 72 S CA -0.853 57.487 58.200 0.234 0.000 0.931 72 S CB 2.041 65.328 63.200 0.146 0.000 1.093 72 S HN 0.472 nan 8.310 nan 0.000 0.488 73 F N 1.996 122.223 119.950 0.462 0.000 2.664 73 F HA 0.440 4.967 4.527 -0.000 0.000 0.353 73 F C -0.922 175.289 175.800 0.684 0.000 1.498 73 F CA -1.344 57.024 58.000 0.613 0.000 1.109 73 F CB -0.195 39.205 39.000 0.667 0.000 1.728 73 F HN 0.563 nan 8.300 nan 0.000 0.580 74 N N 2.036 120.995 118.700 0.431 0.000 2.492 74 N HA 0.080 4.820 4.740 -0.000 0.000 0.262 74 N C -0.922 174.577 175.510 -0.019 0.000 1.202 74 N CA 0.320 53.500 53.050 0.216 0.000 0.926 74 N CB 0.473 39.030 38.487 0.117 0.000 1.078 74 N HN 0.306 nan 8.380 nan 0.000 0.454 75 F N 1.575 121.212 119.950 -0.522 0.000 2.426 75 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 75 F C -0.436 174.847 175.800 -0.861 0.000 1.124 75 F CA -0.881 56.461 58.000 -1.098 0.000 1.008 75 F CB 0.736 38.589 39.000 -1.912 0.000 1.139 75 F HN 0.178 nan 8.300 nan 0.000 0.452 76 T N 7.842 121.829 114.554 -0.946 0.000 2.797 76 T HA 0.573 4.922 4.350 -0.000 0.000 0.279 76 T C -0.134 173.991 174.700 -0.958 0.000 0.991 76 T CA -0.385 61.213 62.100 -0.837 0.000 0.979 76 T CB 1.037 69.638 68.868 -0.446 0.000 0.943 76 T HN 0.419 nan 8.240 nan 0.000 0.444 77 I N 3.898 123.943 120.570 -0.875 0.000 2.330 77 I HA 0.277 4.446 4.170 -0.000 0.000 0.289 77 I C 0.940 176.864 176.117 -0.322 0.000 1.001 77 I CA -0.801 60.163 61.300 -0.559 0.000 1.193 77 I CB 1.368 39.022 38.000 -0.577 0.000 1.345 77 I HN 0.647 nan 8.210 nan 0.000 0.461 78 T N 2.694 117.123 114.554 -0.209 0.000 2.909 78 T HA 0.572 4.921 4.350 -0.000 0.000 0.289 78 T C 0.680 175.310 174.700 -0.117 0.000 1.005 78 T CA -0.326 61.682 62.100 -0.152 0.000 1.084 78 T CB 1.590 70.386 68.868 -0.120 0.000 0.975 78 T HN 0.934 nan 8.240 nan 0.000 0.509 79 A N 2.238 124.997 122.820 -0.102 0.000 2.251 79 A HA 0.012 4.332 4.320 -0.000 0.000 0.283 79 A C 0.820 178.357 177.584 -0.079 0.000 1.415 79 A CA 0.342 52.331 52.037 -0.080 0.000 0.742 79 A CB -2.486 16.475 19.000 -0.066 0.000 1.151 79 A HN 2.093 nan 8.150 nan 0.000 0.354 80 S N 0.653 116.297 115.700 -0.093 0.000 2.563 80 S HA 0.433 4.902 4.470 -0.000 0.000 0.284 80 S C 0.042 174.607 174.600 -0.060 0.000 1.331 80 S CA 0.419 58.567 58.200 -0.088 0.000 1.047 80 S CB 0.779 63.910 63.200 -0.115 0.000 0.859 80 S HN 0.827 nan 8.310 nan 0.000 0.514 81 Q N 1.060 120.835 119.800 -0.041 0.000 2.451 81 Q HA 0.381 4.721 4.340 -0.000 0.000 0.281 81 Q C 0.835 176.822 176.000 -0.022 0.000 1.099 81 Q CA -1.027 54.758 55.803 -0.029 0.000 0.806 81 Q CB 1.840 30.566 28.738 -0.020 0.000 1.419 81 Q HN 0.464 nan 8.270 nan 0.000 0.427 82 V N 0.844 120.743 119.914 -0.025 0.000 2.380 82 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 82 V C 1.980 178.072 176.094 -0.002 0.000 1.063 82 V CA 1.721 64.007 62.300 -0.024 0.000 1.055 82 V CB -0.359 31.452 31.823 -0.021 0.000 0.657 82 V HN 0.657 nan 8.190 nan 0.000 0.455 83 V N 0.489 120.411 119.914 0.013 0.000 2.546 83 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 83 V C 2.005 178.146 176.094 0.078 0.000 1.076 83 V CA 2.221 64.544 62.300 0.038 0.000 1.087 83 V CB -0.563 31.281 31.823 0.036 0.000 0.674 83 V HN 0.668 nan 8.190 nan 0.000 0.470 84 D N -0.736 119.718 120.400 0.090 0.000 2.347 84 D HA 0.010 4.650 4.640 -0.000 0.000 0.213 84 D C 1.104 177.510 176.300 0.178 0.000 0.985 84 D CA 0.222 54.333 54.000 0.185 0.000 0.879 84 D CB -0.041 40.846 40.800 0.145 0.000 0.919 84 D HN 0.357 nan 8.370 nan 0.000 0.526 85 S N 0.738 116.473 115.700 0.060 0.000 2.555 85 S HA 0.372 4.841 4.470 -0.000 0.000 0.293 85 S C 0.350 174.954 174.600 0.007 0.000 1.248 85 S CA -0.099 58.111 58.200 0.016 0.000 1.096 85 S CB 0.460 63.639 63.200 -0.035 0.000 0.881 85 S HN 0.396 nan 8.310 nan 0.000 0.498 86 A N 3.340 126.152 122.820 -0.013 0.000 2.490 86 A HA 0.560 4.880 4.320 -0.000 0.000 0.292 86 A C -1.239 176.235 177.584 -0.184 0.000 1.047 86 A CA -0.795 51.146 52.037 -0.160 0.000 0.632 86 A CB 0.558 19.337 19.000 -0.368 0.000 1.323 86 A HN 0.503 nan 8.150 nan 0.000 0.448 87 V N 0.846 120.624 119.914 -0.227 0.000 2.465 87 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 87 V C -1.026 174.827 176.094 -0.401 0.000 1.045 87 V CA -0.032 62.121 62.300 -0.243 0.000 0.938 87 V CB 0.712 32.391 31.823 -0.240 0.000 0.986 87 V HN 0.662 nan 8.190 nan 0.000 0.467 88 Y N 3.952 124.170 120.300 -0.136 0.000 2.352 88 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 88 Y C -0.341 175.546 175.900 -0.021 0.000 0.992 88 Y CA -0.537 57.639 58.100 0.127 0.000 1.100 88 Y CB 1.573 40.268 38.460 0.392 0.000 1.192 88 Y HN 0.492 nan 8.280 nan 0.000 0.458 89 F N 2.009 122.236 119.950 0.462 0.000 2.469 89 F HA 0.511 5.037 4.527 -0.000 0.000 0.332 89 F C -0.035 175.714 175.800 -0.086 0.000 1.103 89 F CA -0.927 57.217 58.000 0.240 0.000 0.979 89 F CB 1.201 40.393 39.000 0.320 0.000 1.137 89 F HN 0.419 nan 8.300 nan 0.000 0.463 90 c N 3.149 121.585 118.600 -0.273 0.000 2.376 90 c HA 0.953 5.523 4.570 -0.000 0.000 0.335 90 c C -0.333 173.584 174.090 -0.288 0.000 1.229 90 c CA -0.176 55.711 56.329 -0.736 0.000 1.867 90 c CB -0.274 41.672 42.510 -0.940 0.000 2.319 90 c HN 0.949 nan 8.230 nan 0.000 0.515 91 A N 4.716 127.328 122.820 -0.346 0.000 2.515 91 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 91 A C -1.596 175.704 177.584 -0.474 0.000 1.059 91 A CA -0.485 51.249 52.037 -0.506 0.000 0.698 91 A CB 1.355 19.830 19.000 -0.874 0.000 1.289 91 A HN 1.167 nan 8.150 nan 0.000 0.404 92 L N 1.253 122.158 121.223 -0.530 0.000 2.381 92 L HA 0.927 5.267 4.340 -0.000 0.000 0.268 92 L C -0.274 176.202 176.870 -0.656 0.000 0.997 92 L CA 0.211 54.701 54.840 -0.584 0.000 0.818 92 L CB 2.103 43.884 42.059 -0.465 0.000 1.310 92 L HN 1.081 nan 8.230 nan 0.000 0.416 93 S N 2.118 117.296 115.700 -0.869 0.000 2.565 93 S HA 0.816 5.286 4.470 -0.000 0.000 0.269 93 S C -0.452 173.706 174.600 -0.737 0.000 1.153 93 S CA -0.113 57.598 58.200 -0.815 0.000 0.835 93 S CB 0.971 63.583 63.200 -0.980 0.000 1.122 93 S HN 1.156 nan 8.310 nan 0.000 0.462 94 G N 0.750 109.322 108.800 -0.380 0.000 2.580 94 G HA2 0.499 4.458 3.960 -0.000 0.000 0.278 94 G HA3 0.499 4.458 3.960 -0.000 0.000 0.278 94 G C -0.171 174.594 174.900 -0.224 0.000 1.212 94 G CA -0.437 44.556 45.100 -0.180 0.000 0.939 94 G HN 0.604 nan 8.290 nan 0.000 0.513 95 F N -1.056 118.637 119.950 -0.428 0.000 2.776 95 F HA 0.285 4.811 4.527 -0.000 0.000 0.300 95 F C 0.295 175.802 175.800 -0.488 0.000 1.116 95 F CA -0.023 57.694 58.000 -0.471 0.000 1.375 95 F CB -0.057 38.538 39.000 -0.676 0.000 1.109 95 F HN 0.214 nan 8.300 nan 0.000 0.585 96 Y N -0.032 120.400 120.300 0.219 0.000 2.496 96 Y HA 0.180 4.730 4.550 -0.000 0.000 0.331 96 Y C 1.571 177.524 175.900 0.088 0.000 1.140 96 Y CA -1.397 56.786 58.100 0.139 0.000 1.166 96 Y CB 0.364 38.891 38.460 0.112 0.000 1.249 96 Y HN -0.154 nan 8.280 nan 0.000 0.479 97 N N -0.208 118.635 118.700 0.239 0.000 2.192 97 N HA -0.145 4.594 4.740 -0.000 0.000 0.188 97 N C 0.506 176.082 175.510 0.110 0.000 1.013 97 N CA 1.562 54.695 53.050 0.137 0.000 0.863 97 N CB -1.002 37.550 38.487 0.108 0.000 0.990 97 N HN 0.768 nan 8.380 nan 0.000 0.430 103 K N 0.733 121.111 120.400 -0.037 0.000 2.206 103 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 103 K C -0.413 176.117 176.600 -0.116 0.000 0.967 103 K CA -0.924 55.334 56.287 -0.048 0.000 0.844 103 K CB 2.006 34.486 32.500 -0.033 0.000 1.099 103 K HN 0.154 nan 8.250 nan 0.000 0.441 104 L N 5.200 126.363 121.223 -0.099 0.000 2.385 104 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 104 L C -0.910 175.871 176.870 -0.148 0.000 1.106 104 L CA 0.077 54.807 54.840 -0.183 0.000 0.856 104 L CB 0.115 42.128 42.059 -0.076 0.000 1.186 104 L HN 0.467 nan 8.230 nan 0.000 0.453 105 I N 5.874 126.283 120.570 -0.268 0.000 2.377 105 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 105 I C -0.255 175.693 176.117 -0.282 0.000 0.987 105 I CA -0.289 60.918 61.300 -0.156 0.000 1.185 105 I CB 1.122 39.046 38.000 -0.127 0.000 1.341 105 I HN 0.400 nan 8.210 nan 0.000 0.455 106 F N 2.490 122.398 119.950 -0.070 0.000 2.492 106 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 106 F C 1.107 176.916 175.800 0.014 0.000 1.079 106 F CA -0.344 57.631 58.000 -0.043 0.000 0.967 106 F CB 1.779 40.717 39.000 -0.103 0.000 1.169 106 F HN 0.510 nan 8.300 nan 0.000 0.472 107 G N 0.243 109.192 108.800 0.248 0.000 2.621 107 G HA2 0.247 4.207 3.960 -0.000 0.000 0.271 107 G HA3 0.247 4.207 3.960 -0.000 0.000 0.271 107 G C 0.625 175.713 174.900 0.313 0.000 1.236 107 G CA -0.389 44.836 45.100 0.208 0.000 0.958 107 G HN 0.630 nan 8.290 nan 0.000 0.512 108 T N -0.021 114.662 114.554 0.215 0.000 3.072 108 T HA 0.321 4.671 4.350 -0.000 0.000 0.266 108 T C 1.223 176.050 174.700 0.211 0.000 1.127 108 T CA 1.526 63.752 62.100 0.210 0.000 1.107 108 T CB -0.806 68.136 68.868 0.124 0.000 0.910 108 T HN 1.735 nan 8.240 nan 0.000 0.513 109 G N 0.674 109.545 108.800 0.118 0.000 2.755 109 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.686 109 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.686 109 G C -0.480 174.349 174.900 -0.119 0.000 1.427 109 G CA -0.615 44.311 45.100 -0.290 0.000 0.873 109 G HN 0.302 nan 8.290 nan 0.000 0.580 110 T N 1.267 115.762 114.554 -0.098 0.000 2.879 110 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 110 T C 0.370 175.089 174.700 0.031 0.000 0.993 110 T CA -0.677 61.437 62.100 0.023 0.000 0.975 110 T CB 1.654 70.591 68.868 0.115 0.000 0.981 110 T HN 0.750 nan 8.240 nan 0.000 0.439 111 R N 2.855 123.364 120.500 0.016 0.000 2.267 111 R HA 0.476 4.816 4.340 -0.000 0.000 0.319 111 R C -0.911 175.413 176.300 0.041 0.000 1.067 111 R CA -0.674 55.440 56.100 0.023 0.000 0.936 111 R CB 0.229 30.536 30.300 0.012 0.000 1.006 111 R HN 0.414 nan 8.270 nan 0.000 0.452 112 L N 4.074 125.346 121.223 0.082 0.000 2.296 112 L HA 0.327 4.667 4.340 -0.000 0.000 0.286 112 L C -1.077 175.754 176.870 -0.065 0.000 1.023 112 L CA 0.053 54.906 54.840 0.022 0.000 0.812 112 L CB 1.780 43.894 42.059 0.091 0.000 1.223 112 L HN 0.633 nan 8.230 nan 0.000 0.421 113 Q N 3.976 123.651 119.800 -0.208 0.000 2.333 113 Q HA 0.539 4.879 4.340 -0.000 0.000 0.265 113 Q C -1.272 174.341 176.000 -0.644 0.000 0.989 113 Q CA -0.672 54.862 55.803 -0.449 0.000 0.842 113 Q CB 2.384 30.761 28.738 -0.601 0.000 1.262 113 Q HN 0.538 nan 8.270 nan 0.000 0.451 114 V N 4.736 124.363 119.914 -0.478 0.000 2.318 114 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 114 V C -0.510 175.396 176.094 -0.314 0.000 1.030 114 V CA -0.406 61.685 62.300 -0.349 0.000 0.844 114 V CB -0.174 31.556 31.823 -0.155 0.000 1.015 114 V HN 0.624 nan 8.190 nan 0.000 0.460 115 F N 7.208 127.148 119.950 -0.017 0.000 2.384 115 F HA 0.475 5.001 4.527 -0.000 0.000 0.338 115 F C -1.507 174.266 175.800 -0.045 0.000 1.103 115 F CA -2.270 55.714 58.000 -0.026 0.000 1.157 115 F CB 1.296 40.289 39.000 -0.012 0.000 1.167 115 F HN 0.309 nan 8.300 nan 0.000 0.529 116 P HA 0.048 nan 4.420 nan 0.000 0.279 116 P C -1.123 176.175 177.300 -0.003 0.000 1.276 116 P CA -0.534 62.577 63.100 0.018 0.000 0.801 116 P CB 0.804 32.475 31.700 -0.049 0.000 1.127 117 N N 0.959 119.636 118.700 -0.038 0.000 2.589 117 N HA 0.174 4.914 4.740 -0.000 0.000 0.232 117 N C -0.662 174.799 175.510 -0.081 0.000 1.015 117 N CA -0.406 52.617 53.050 -0.045 0.000 0.931 117 N CB -0.621 37.846 38.487 -0.033 0.000 1.150 117 N HN 0.160 nan 8.380 nan 0.000 0.512 118 I N 3.198 123.713 120.570 -0.092 0.000 2.329 118 I HA 0.064 4.233 4.170 -0.000 0.000 0.295 118 I C 1.886 177.962 176.117 -0.068 0.000 1.109 118 I CA 0.228 61.455 61.300 -0.122 0.000 1.297 118 I CB -0.263 37.649 38.000 -0.147 0.000 1.433 118 I HN 0.582 nan 8.210 nan 0.000 0.509 119 Q N 6.343 126.109 119.800 -0.056 0.000 2.046 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 119 Q C 0.743 176.739 176.000 -0.005 0.000 0.975 119 Q CA 1.426 57.216 55.803 -0.022 0.000 0.836 119 Q CB -0.330 nan 28.738 nan 0.000 0.896 119 Q HN 0.681 nan 8.270 nan 0.000 0.428 120 N N 1.361 120.066 118.700 0.008 0.000 2.898 120 N HA 0.344 5.083 4.740 -0.000 0.000 0.245 120 N C -2.881 172.644 175.510 0.025 0.000 1.185 120 N CA -1.222 51.843 53.050 0.025 0.000 0.879 120 N CB 1.488 40.005 38.487 0.049 0.000 1.157 120 N HN 0.317 nan 8.380 nan 0.000 0.503 121 P HA 0.182 nan 4.420 nan 0.000 0.271 121 P C -0.365 176.951 177.300 0.026 0.000 1.216 121 P CA 0.075 63.178 63.100 0.006 0.000 0.771 121 P CB 0.854 32.561 31.700 0.010 0.000 0.864 122 D N 2.454 122.875 120.400 0.035 0.000 2.846 122 D HA 0.180 4.819 4.640 -0.000 0.000 0.279 122 D C -2.606 173.732 176.300 0.063 0.000 1.222 122 D CA -1.994 52.033 54.000 0.045 0.000 0.769 122 D CB 0.342 41.170 40.800 0.045 0.000 1.299 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 P HA 0.401 nan 4.420 nan 0.000 0.268 123 P C -0.837 176.492 177.300 0.049 0.000 1.204 123 P CA -0.153 63.009 63.100 0.104 0.000 0.768 123 P CB 1.364 33.167 31.700 0.172 0.000 0.842 124 A N 2.712 125.528 122.820 -0.007 0.000 2.604 124 A HA 0.556 4.876 4.320 -0.000 0.000 0.295 124 A C -1.433 175.911 177.584 -0.399 0.000 1.067 124 A CA -0.561 51.298 52.037 -0.297 0.000 0.683 124 A CB 1.409 20.206 19.000 -0.338 0.000 1.281 124 A HN 0.242 nan 8.150 nan 0.000 0.407 125 V N 2.142 121.666 119.914 -0.651 0.000 2.378 125 V HA 0.523 4.643 4.120 -0.000 0.000 0.288 125 V C -1.370 174.520 176.094 -0.340 0.000 1.016 125 V CA -0.343 61.751 62.300 -0.343 0.000 0.840 125 V CB 0.682 32.416 31.823 -0.148 0.000 0.994 125 V HN 0.725 nan 8.190 nan 0.000 0.431 126 Y N 2.209 122.586 120.300 0.128 0.000 2.409 126 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 126 Y C 0.302 176.292 175.900 0.149 0.000 1.033 126 Y CA -0.842 57.327 58.100 0.115 0.000 1.094 126 Y CB 1.653 40.185 38.460 0.120 0.000 1.210 126 Y HN 0.577 nan 8.280 nan 0.000 0.456 127 Q N 2.474 122.444 119.800 0.283 0.000 2.296 127 Q HA 0.480 4.820 4.340 -0.000 0.000 0.257 127 Q C -1.730 174.386 176.000 0.193 0.000 0.942 127 Q CA -0.678 55.254 55.803 0.216 0.000 0.939 127 Q CB 0.644 29.471 28.738 0.148 0.000 1.198 127 Q HN 0.647 nan 8.270 nan 0.000 0.429 128 L N 3.010 124.348 121.223 0.191 0.000 2.312 128 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 128 L C 0.603 177.542 176.870 0.114 0.000 1.070 128 L CA 0.326 55.248 54.840 0.138 0.000 0.805 128 L CB 1.192 43.331 42.059 0.134 0.000 1.174 128 L HN 0.709 nan 8.230 nan 0.000 0.434 129 R N 1.495 122.043 120.500 0.081 0.000 2.623 129 R HA 0.145 4.485 4.340 -0.000 0.000 0.271 129 R C -0.150 176.186 176.300 0.060 0.000 1.043 129 R CA -0.489 55.651 56.100 0.067 0.000 1.083 129 R CB -0.691 29.638 30.300 0.047 0.000 0.974 129 R HN 0.688 nan 8.270 nan 0.000 0.436 130 D N 0.227 120.663 120.400 0.060 0.000 2.390 130 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 130 D C 0.612 176.930 176.300 0.030 0.000 1.189 130 D CA 0.617 54.647 54.000 0.050 0.000 0.887 130 D CB 0.917 41.748 40.800 0.053 0.000 1.198 130 D HN 0.649 nan 8.370 nan 0.000 0.444 131 S N 0.336 116.047 115.700 0.018 0.000 2.600 131 S HA 0.351 4.821 4.470 -0.000 0.000 0.265 131 S C 1.428 176.034 174.600 0.010 0.000 1.325 131 S CA 0.077 58.280 58.200 0.006 0.000 1.002 131 S CB 0.893 64.088 63.200 -0.009 0.000 0.921 131 S HN 0.459 nan 8.310 nan 0.000 0.554 132 K N 1.392 121.796 120.400 0.006 0.000 2.103 132 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 132 K C 2.309 178.914 176.600 0.009 0.000 1.048 132 K CA 2.388 58.680 56.287 0.008 0.000 0.930 132 K CB -1.301 nan 32.500 nan 0.000 0.716 132 K HN 0.859 nan 8.250 nan 0.000 0.444 133 S N -0.327 115.377 115.700 0.006 0.000 2.566 133 S HA 0.085 4.555 4.470 -0.000 0.000 0.234 133 S C 1.347 175.954 174.600 0.011 0.000 1.075 133 S CA 0.428 58.632 58.200 0.007 0.000 0.926 133 S CB -0.392 62.810 63.200 0.003 0.000 0.811 133 S HN 0.721 nan 8.310 nan 0.000 0.518 134 S N 1.491 117.196 115.700 0.008 0.000 2.548 134 S HA 0.521 4.990 4.470 -0.000 0.000 0.277 134 S C -0.013 174.603 174.600 0.027 0.000 1.315 134 S CA 0.085 58.293 58.200 0.013 0.000 1.050 134 S CB 0.683 63.883 63.200 0.001 0.000 0.918 134 S HN 0.536 nan 8.310 nan 0.000 0.497 135 D N 0.754 121.176 120.400 0.037 0.000 3.071 135 D HA 0.529 5.168 4.640 -0.000 0.000 0.259 135 D C 0.235 176.577 176.300 0.069 0.000 1.331 135 D CA -0.189 53.841 54.000 0.050 0.000 0.861 135 D CB -0.362 nan 40.800 nan 0.000 1.059 135 D HN 0.987 nan 8.370 nan 0.000 0.486 136 K N -0.242 120.202 120.400 0.073 0.000 2.203 136 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 136 K C -0.047 176.633 176.600 0.133 0.000 0.944 136 K CA -0.617 55.733 56.287 0.106 0.000 0.829 136 K CB 1.800 34.363 32.500 0.106 0.000 1.125 136 K HN 0.400 nan 8.250 nan 0.000 0.430 137 S N 0.832 116.651 115.700 0.199 0.000 2.454 137 S HA 0.647 5.116 4.470 -0.000 0.000 0.306 137 S C -1.016 173.823 174.600 0.397 0.000 1.100 137 S CA -0.521 57.850 58.200 0.285 0.000 1.087 137 S CB 0.956 64.377 63.200 0.369 0.000 1.019 137 S HN 0.541 nan 8.310 nan 0.000 0.480 138 V N 4.850 124.971 119.914 0.344 0.000 2.459 138 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 138 V C -0.397 175.946 176.094 0.414 0.000 1.029 138 V CA -0.649 61.882 62.300 0.386 0.000 0.874 138 V CB 1.241 33.198 31.823 0.223 0.000 0.985 138 V HN 1.047 nan 8.190 nan 0.000 0.438 139 c N 5.970 124.881 118.600 0.519 0.000 2.322 139 c HA 0.653 5.222 4.570 -0.000 0.000 0.324 139 c C -0.118 174.317 174.090 0.575 0.000 1.284 139 c CA -0.734 55.888 56.329 0.488 0.000 1.606 139 c CB 0.825 43.612 42.510 0.462 0.000 2.251 139 c HN 0.751 nan 8.230 nan 0.000 0.502 140 L N 4.418 125.929 121.223 0.480 0.000 2.298 140 L HA 0.614 4.953 4.340 -0.000 0.000 0.284 140 L C -0.855 176.227 176.870 0.354 0.000 1.013 140 L CA -0.104 54.998 54.840 0.438 0.000 0.824 140 L CB 0.414 42.689 42.059 0.361 0.000 1.221 140 L HN 0.617 nan 8.230 nan 0.000 0.418 141 F N 5.111 125.062 119.950 0.001 0.000 2.391 141 F HA 0.689 5.216 4.527 -0.000 0.000 0.359 141 F C -0.086 175.795 175.800 0.136 0.000 1.122 141 F CA -0.105 57.717 58.000 -0.298 0.000 1.120 141 F CB 0.945 39.232 39.000 -1.189 0.000 1.142 141 F HN 0.601 nan 8.300 nan 0.000 0.483 142 T N 3.603 118.122 114.554 -0.057 0.000 2.816 142 T HA 0.369 4.719 4.350 -0.000 0.000 0.299 142 T C -0.943 173.690 174.700 -0.112 0.000 1.230 142 T CA -0.369 61.692 62.100 -0.065 0.000 1.007 142 T CB 1.083 70.009 68.868 0.096 0.000 1.289 142 T HN 0.534 nan 8.240 nan 0.000 0.508 143 D N 0.229 120.479 120.400 -0.249 0.000 2.981 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.223 143 D C -0.269 175.926 176.300 -0.175 0.000 1.151 143 D CA 1.380 55.286 54.000 -0.157 0.000 0.827 143 D CB -1.922 38.909 40.800 0.052 0.000 1.101 143 D HN 0.480 nan 8.370 nan 0.000 0.426 144 F N 0.154 119.921 119.950 -0.304 0.000 2.403 144 F HA 0.488 5.015 4.527 -0.000 0.000 0.326 144 F C 0.953 176.643 175.800 -0.184 0.000 1.081 144 F CA -1.444 56.396 58.000 -0.266 0.000 1.041 144 F CB 0.594 39.332 39.000 -0.437 0.000 1.234 144 F HN -0.200 nan 8.300 nan 0.000 0.503 145 D N 0.237 120.688 120.400 0.087 0.000 2.378 145 D HA -0.027 4.613 4.640 -0.000 0.000 0.238 145 D C 0.435 176.759 176.300 0.039 0.000 1.180 145 D CA -0.199 53.811 54.000 0.017 0.000 0.895 145 D CB 1.190 42.015 40.800 0.041 0.000 1.192 145 D HN 0.616 nan 8.370 nan 0.000 0.438 146 S N 0.190 115.867 115.700 -0.038 0.000 2.561 146 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 146 S C 2.036 176.572 174.600 -0.108 0.000 0.977 146 S CA 1.121 59.271 58.200 -0.084 0.000 0.926 146 S CB -0.159 63.011 63.200 -0.051 0.000 0.769 146 S HN 0.706 nan 8.310 nan 0.000 0.533 147 Q N 0.904 120.686 119.800 -0.030 0.000 2.435 147 Q HA 0.123 4.463 4.340 -0.000 0.000 0.207 147 Q C 1.003 176.993 176.000 -0.017 0.000 0.956 147 Q CA 0.727 56.512 55.803 -0.029 0.000 0.917 147 Q CB -0.802 27.936 28.738 -0.001 0.000 0.997 147 Q HN 0.439 nan 8.270 nan 0.000 0.497 148 T N 2.074 116.648 114.554 0.034 0.000 2.817 148 T HA 0.375 4.725 4.350 -0.000 0.000 0.293 148 T C -0.361 174.331 174.700 -0.013 0.000 0.964 148 T CA -0.587 61.530 62.100 0.027 0.000 1.085 148 T CB 0.537 69.440 68.868 0.058 0.000 0.921 148 T HN 0.453 nan 8.240 nan 0.000 0.502 149 N N 2.080 120.759 118.700 -0.035 0.000 2.372 149 N HA 0.378 5.117 4.740 -0.000 0.000 0.291 149 N C -0.868 174.637 175.510 -0.008 0.000 1.024 149 N CA -0.428 52.606 53.050 -0.026 0.000 0.873 149 N CB 1.999 40.472 38.487 -0.023 0.000 1.206 149 N HN 0.258 nan 8.380 nan 0.000 0.486 150 V N 1.932 121.866 119.914 0.034 0.000 2.385 150 V HA 0.234 4.354 4.120 -0.000 0.000 0.269 150 V C 0.577 176.724 176.094 0.089 0.000 1.043 150 V CA -0.351 62.000 62.300 0.085 0.000 0.906 150 V CB 0.846 32.773 31.823 0.173 0.000 0.995 150 V HN 0.568 nan 8.190 nan 0.000 0.467 151 S N 3.736 119.478 115.700 0.071 0.000 2.672 151 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 151 S C 0.008 174.637 174.600 0.048 0.000 1.207 151 S CA -0.662 57.566 58.200 0.048 0.000 1.002 151 S CB 1.138 64.350 63.200 0.021 0.000 0.998 151 S HN 0.715 nan 8.310 nan 0.000 0.542 152 Q N 1.380 121.194 119.800 0.024 0.000 2.492 152 Q HA 0.175 4.515 4.340 -0.000 0.000 0.238 152 Q C 0.194 176.170 176.000 -0.039 0.000 1.045 152 Q CA 0.019 55.821 55.803 -0.002 0.000 0.934 152 Q CB 0.772 29.507 28.738 -0.005 0.000 1.276 152 Q HN 0.840 nan 8.270 nan 0.000 0.521 153 S N -0.541 115.110 115.700 -0.082 0.000 2.562 153 S HA 0.387 4.857 4.470 -0.000 0.000 0.275 153 S C 0.828 175.363 174.600 -0.109 0.000 1.281 153 S CA -0.094 58.033 58.200 -0.121 0.000 1.045 153 S CB 1.378 64.460 63.200 -0.196 0.000 0.962 153 S HN 0.653 nan 8.310 nan 0.000 0.503 154 K N 0.633 120.974 120.400 -0.099 0.000 2.217 154 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 154 K C 0.759 177.296 176.600 -0.105 0.000 1.051 154 K CA 1.398 57.634 56.287 -0.085 0.000 0.952 154 K CB -1.676 30.782 32.500 -0.069 0.000 0.736 154 K HN 1.054 nan 8.250 nan 0.000 0.453 155 D N -0.614 119.702 120.400 -0.139 0.000 2.225 155 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 155 D C 0.807 176.963 176.300 -0.240 0.000 1.052 155 D CA 0.160 54.060 54.000 -0.166 0.000 0.909 155 D CB 1.432 42.133 40.800 -0.165 0.000 1.186 155 D HN 0.194 nan 8.370 nan 0.000 0.431 156 S N -0.466 115.099 115.700 -0.224 0.000 2.470 156 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 156 S C 1.890 176.223 174.600 -0.444 0.000 1.006 156 S CA 1.748 59.785 58.200 -0.272 0.000 0.934 156 S CB -0.418 62.691 63.200 -0.151 0.000 0.778 156 S HN 0.742 nan 8.310 nan 0.000 0.517 157 D N 0.096 120.265 120.400 -0.385 0.000 2.317 157 D HA 0.256 4.896 4.640 -0.000 0.000 0.211 157 D C 0.560 176.438 176.300 -0.704 0.000 0.966 157 D CA 0.855 54.600 54.000 -0.424 0.000 0.876 157 D CB -0.057 nan 40.800 nan 0.000 0.927 157 D HN 0.344 nan 8.370 nan 0.000 0.519 158 V N 0.305 119.763 119.914 -0.760 0.000 2.459 158 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 158 V C -1.284 174.227 176.094 -0.971 0.000 1.029 158 V CA -1.030 60.802 62.300 -0.781 0.000 0.874 158 V CB 1.110 32.687 31.823 -0.410 0.000 0.985 158 V HN 0.409 nan 8.190 nan 0.000 0.438 159 Y N 4.628 124.449 120.300 -0.798 0.000 2.328 159 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 159 Y C -0.004 175.425 175.900 -0.784 0.000 0.960 159 Y CA -0.791 56.758 58.100 -0.917 0.000 1.134 159 Y CB 1.536 39.071 38.460 -1.540 0.000 1.166 159 Y HN 0.427 nan 8.280 nan 0.000 0.464 160 I N 3.510 123.929 120.570 -0.252 0.000 2.418 160 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 160 I C 0.119 176.300 176.117 0.105 0.000 1.008 160 I CA -0.867 60.407 61.300 -0.043 0.000 1.104 160 I CB 2.091 40.069 38.000 -0.036 0.000 1.264 160 I HN 0.652 nan 8.210 nan 0.000 0.438 161 T N 0.598 115.305 114.554 0.255 0.000 2.788 161 T HA 0.232 4.582 4.350 -0.000 0.000 0.287 161 T C -0.085 174.765 174.700 0.251 0.000 1.007 161 T CA -0.582 61.679 62.100 0.269 0.000 1.005 161 T CB 1.726 70.793 68.868 0.331 0.000 1.012 161 T HN 0.424 nan 8.240 nan 0.000 0.530 162 D N -0.051 120.477 120.400 0.212 0.000 2.423 162 D HA 0.207 4.847 4.640 -0.000 0.000 0.255 162 D C 0.077 176.515 176.300 0.230 0.000 1.174 162 D CA -0.661 53.460 54.000 0.202 0.000 1.008 162 D CB 0.888 41.786 40.800 0.163 0.000 1.101 162 D HN 0.738 nan 8.370 nan 0.000 0.516 163 K N -0.345 120.192 120.400 0.230 0.000 2.412 163 K HA 0.246 4.566 4.320 -0.000 0.000 0.281 163 K C -0.498 176.207 176.600 0.174 0.000 1.027 163 K CA -0.477 55.962 56.287 0.254 0.000 0.989 163 K CB 0.540 33.216 32.500 0.293 0.000 0.935 163 K HN 0.143 nan 8.250 nan 0.000 0.475 164 C N 3.476 122.852 119.300 0.127 0.000 2.456 164 C HA 0.409 4.869 4.460 -0.000 0.000 0.325 164 C C -0.441 174.557 174.990 0.013 0.000 1.217 164 C CA -0.620 58.449 59.018 0.085 0.000 1.687 164 C CB 1.144 28.941 27.740 0.094 0.000 2.270 164 C HN 0.720 nan 8.230 nan 0.000 0.499 165 V N 7.031 126.955 119.914 0.017 0.000 2.348 165 V HA 0.283 4.403 4.120 -0.000 0.000 0.270 165 V C 0.140 176.215 176.094 -0.032 0.000 1.037 165 V CA -0.350 61.933 62.300 -0.029 0.000 0.872 165 V CB 0.968 32.789 31.823 -0.003 0.000 1.002 165 V HN 0.679 nan 8.190 nan 0.000 0.464 166 L N 4.469 125.653 121.223 -0.065 0.000 2.350 166 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 166 L C -0.477 176.364 176.870 -0.049 0.000 1.099 166 L CA 0.364 55.185 54.840 -0.033 0.000 0.808 166 L CB 1.559 43.609 42.059 -0.015 0.000 1.149 166 L HN 0.689 nan 8.230 nan 0.000 0.442 167 D N 4.840 125.238 120.400 -0.004 0.000 2.358 167 D HA 0.233 4.873 4.640 -0.000 0.000 0.253 167 D C -0.567 175.762 176.300 0.049 0.000 1.288 167 D CA -0.233 53.768 54.000 0.000 0.000 0.950 167 D CB 0.706 41.500 40.800 -0.009 0.000 1.197 167 D HN 0.409 nan 8.370 nan 0.000 0.550 168 M N 3.351 123.018 119.600 0.112 0.000 2.383 168 M HA 0.200 4.680 4.480 -0.000 0.000 0.337 168 M C 1.899 178.252 176.300 0.088 0.000 1.422 168 M CA -0.154 55.219 55.300 0.122 0.000 1.333 168 M CB 1.100 33.816 32.600 0.193 0.000 1.488 168 M HN 0.465 nan 8.290 nan 0.000 0.454 169 R N 1.852 122.382 120.500 0.050 0.000 2.080 169 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 169 R C 2.119 178.438 176.300 0.033 0.000 1.137 169 R CA 2.518 58.638 56.100 0.034 0.000 0.943 169 R CB -1.824 nan 30.300 nan 0.000 0.846 169 R HN 0.813 nan 8.270 nan 0.000 0.431 170 S N -1.624 114.093 115.700 0.027 0.000 2.515 170 S HA 0.175 4.645 4.470 -0.000 0.000 0.231 170 S C 2.052 176.665 174.600 0.020 0.000 0.987 170 S CA 1.630 59.840 58.200 0.018 0.000 0.936 170 S CB 0.104 63.309 63.200 0.008 0.000 0.766 170 S HN 0.892 nan 8.310 nan 0.000 0.528 171 M N 0.365 119.988 119.600 0.038 0.000 2.333 171 M HA 0.384 4.864 4.480 -0.000 0.000 0.257 171 M C 0.689 177.042 176.300 0.090 0.000 1.078 171 M CA 0.688 56.013 55.300 0.042 0.000 1.005 171 M CB -0.873 31.733 32.600 0.010 0.000 1.444 171 M HN 0.350 nan 8.290 nan 0.000 0.496 172 D N 0.159 120.611 120.400 0.086 0.000 2.689 172 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 172 D C -0.682 175.701 176.300 0.138 0.000 1.148 172 D CA 0.901 54.949 54.000 0.080 0.000 0.656 172 D CB -1.419 39.410 40.800 0.049 0.000 1.050 172 D HN 0.779 nan 8.370 nan 0.000 0.426 173 F N 0.610 120.545 119.950 -0.024 0.000 2.547 173 F HA 0.562 5.089 4.527 -0.000 0.000 0.316 173 F C -0.744 175.034 175.800 -0.036 0.000 1.121 173 F CA -0.722 57.259 58.000 -0.031 0.000 0.911 173 F CB 1.286 40.267 39.000 -0.032 0.000 1.179 173 F HN -0.213 nan 8.300 nan 0.000 0.443 174 K N 3.761 123.705 120.400 -0.760 0.000 2.378 174 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 174 K C -1.298 174.766 176.600 -0.893 0.000 0.931 174 K CA -0.827 55.095 56.287 -0.608 0.000 0.794 174 K CB 2.175 34.488 32.500 -0.313 0.000 1.181 174 K HN 0.682 nan 8.250 nan 0.000 0.425 175 S N 1.412 116.765 115.700 -0.578 0.000 2.569 175 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 175 S C -0.903 173.475 174.600 -0.370 0.000 1.111 175 S CA -1.123 56.793 58.200 -0.473 0.000 0.887 175 S CB 1.333 64.374 63.200 -0.265 0.000 1.095 175 S HN 0.446 nan 8.310 nan 0.000 0.476 176 N N 1.275 119.639 118.700 -0.560 0.000 2.492 176 N HA 0.729 5.469 4.740 -0.000 0.000 0.289 176 N C -0.711 174.364 175.510 -0.725 0.000 1.133 176 N CA -0.305 52.312 53.050 -0.722 0.000 0.961 176 N CB 1.817 39.564 38.487 -1.234 0.000 1.186 176 N HN 0.937 nan 8.380 nan 0.000 0.493 177 S N -0.965 114.546 115.700 -0.314 0.000 2.547 177 S HA 0.849 5.319 4.470 -0.000 0.000 0.270 177 S C -1.492 173.253 174.600 0.243 0.000 1.150 177 S CA -0.977 57.230 58.200 0.012 0.000 0.850 177 S CB 1.766 64.990 63.200 0.040 0.000 1.118 177 S HN 0.681 nan 8.310 nan 0.000 0.461 178 A N 1.100 124.126 122.820 0.344 0.000 2.486 178 A HA 0.822 5.142 4.320 -0.000 0.000 0.300 178 A C -1.217 176.674 177.584 0.512 0.000 1.048 178 A CA -0.811 51.474 52.037 0.414 0.000 0.696 178 A CB 1.725 21.010 19.000 0.474 0.000 1.278 178 A HN 1.225 nan 8.150 nan 0.000 0.405 179 V N 0.967 121.195 119.914 0.524 0.000 2.459 179 V HA 0.793 4.912 4.120 -0.000 0.000 0.295 179 V C 0.353 176.834 176.094 0.646 0.000 1.029 179 V CA -0.109 62.537 62.300 0.577 0.000 0.874 179 V CB 1.446 33.531 31.823 0.437 0.000 0.985 179 V HN 1.417 nan 8.190 nan 0.000 0.438 180 A N 4.676 127.871 122.820 0.624 0.000 2.386 180 A HA 0.992 5.312 4.320 -0.000 0.000 0.311 180 A C -1.313 176.594 177.584 0.538 0.000 1.068 180 A CA -0.606 51.646 52.037 0.357 0.000 0.743 180 A CB 1.391 20.310 19.000 -0.135 0.000 1.258 180 A HN 1.292 nan 8.150 nan 0.000 0.429 181 W N 0.648 121.910 121.300 -0.064 0.000 3.213 181 W HA 0.795 5.455 4.660 -0.000 0.000 0.318 181 W C -0.843 175.252 176.519 -0.705 0.000 1.248 181 W CA -0.521 56.625 57.345 -0.332 0.000 1.187 181 W CB 1.095 30.522 29.460 -0.056 0.000 1.403 181 W HN 0.991 nan 8.180 nan 0.000 0.556 182 S N -0.030 115.148 115.700 -0.869 0.000 2.552 182 S HA 0.246 4.716 4.470 -0.000 0.000 0.272 182 S C -0.479 173.985 174.600 -0.226 0.000 1.150 182 S CA -0.358 57.462 58.200 -0.634 0.000 0.849 182 S CB 0.968 63.601 63.200 -0.944 0.000 1.113 182 S HN 0.796 nan 8.310 nan 0.000 0.458 183 N N 1.620 120.291 118.700 -0.048 0.000 2.230 183 N HA 0.167 4.907 4.740 -0.000 0.000 0.202 183 N C 0.135 175.664 175.510 0.033 0.000 1.119 183 N CA -0.561 52.511 53.050 0.037 0.000 0.851 183 N CB 0.020 38.551 38.487 0.073 0.000 0.990 183 N HN 0.587 nan 8.380 nan 0.000 0.497 184 K N -0.262 120.140 120.400 0.003 0.000 2.138 184 K HA 0.309 4.628 4.320 -0.000 0.000 0.251 184 K C 0.234 176.882 176.600 0.081 0.000 1.015 184 K CA -0.531 55.772 56.287 0.027 0.000 0.917 184 K CB 1.088 33.584 32.500 -0.006 0.000 1.021 184 K HN -0.150 nan 8.250 nan 0.000 0.485 185 S N 0.895 116.631 115.700 0.059 0.000 2.406 185 S HA -0.097 4.372 4.470 -0.000 0.000 0.228 185 S C 0.752 175.393 174.600 0.068 0.000 1.020 185 S CA 1.108 59.345 58.200 0.062 0.000 0.965 185 S CB -0.254 62.967 63.200 0.035 0.000 0.798 185 S HN 0.698 nan 8.310 nan 0.000 0.488 186 D N 0.608 121.045 120.400 0.063 0.000 2.371 186 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 186 D C 0.230 176.571 176.300 0.069 0.000 0.986 186 D CA 0.138 54.164 54.000 0.042 0.000 0.899 186 D CB -0.268 40.543 40.800 0.019 0.000 0.902 186 D HN 0.382 nan 8.370 nan 0.000 0.530 187 F N 1.910 121.838 119.950 -0.036 0.000 2.462 187 F HA 0.330 4.857 4.527 -0.000 0.000 0.360 187 F C 0.203 175.994 175.800 -0.015 0.000 1.134 187 F CA -0.609 57.368 58.000 -0.038 0.000 1.148 187 F CB 0.258 39.241 39.000 -0.027 0.000 1.147 187 F HN -0.175 nan 8.300 nan 0.000 0.550 188 A N 4.767 127.285 122.820 -0.505 0.000 2.354 188 A HA 0.402 4.722 4.320 -0.000 0.000 0.321 188 A C 0.449 177.648 177.584 -0.642 0.000 1.125 188 A CA -0.695 51.065 52.037 -0.461 0.000 0.799 188 A CB 0.781 19.641 19.000 -0.232 0.000 1.293 188 A HN 0.918 nan 8.150 nan 0.000 0.452 189 c N 0.324 118.697 118.600 -0.377 0.000 2.448 189 c HA 0.124 4.693 4.570 -0.000 0.000 0.280 189 c C 2.867 176.924 174.090 -0.055 0.000 1.398 189 c CA 1.172 57.388 56.329 -0.189 0.000 1.774 189 c CB -1.439 41.080 42.510 0.015 0.000 1.888 189 c HN 0.890 nan 8.230 nan 0.000 0.519 190 A N 1.920 124.646 122.820 -0.157 0.000 2.067 190 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 190 A C 1.705 179.122 177.584 -0.278 0.000 1.158 190 A CA 1.669 53.531 52.037 -0.292 0.000 0.661 190 A CB -0.454 18.342 19.000 -0.339 0.000 0.801 190 A HN 0.862 nan 8.150 nan 0.000 0.452 191 N N -1.562 117.005 118.700 -0.222 0.000 2.170 191 N HA 0.286 5.026 4.740 -0.000 0.000 0.222 191 N C 1.275 176.679 175.510 -0.177 0.000 1.218 191 N CA 0.692 53.632 53.050 -0.184 0.000 0.889 191 N CB 0.352 38.737 38.487 -0.169 0.000 1.083 191 N HN 0.231 nan 8.380 nan 0.000 0.520 192 A N 1.009 123.690 122.820 -0.232 0.000 1.930 192 A HA 0.057 4.376 4.320 -0.000 0.000 0.217 192 A C 0.839 178.142 177.584 -0.469 0.000 1.175 192 A CA 0.869 52.701 52.037 -0.341 0.000 0.627 192 A CB -0.593 18.126 19.000 -0.468 0.000 0.815 192 A HN 0.253 nan 8.150 nan 0.000 0.443 193 F N -0.243 119.654 119.950 -0.088 0.000 2.750 193 F HA 0.224 4.751 4.527 -0.000 0.000 0.297 193 F C 1.337 177.046 175.800 -0.153 0.000 1.138 193 F CA -0.518 57.394 58.000 -0.147 0.000 1.346 193 F CB -0.075 38.733 39.000 -0.320 0.000 0.965 193 F HN 0.063 nan 8.300 nan 0.000 0.514 194 N N 0.663 119.348 118.700 -0.024 0.000 2.205 194 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 194 N C 1.507 176.992 175.510 -0.042 0.000 1.015 194 N CA 1.172 54.194 53.050 -0.048 0.000 0.862 194 N CB -0.325 38.117 38.487 -0.076 0.000 0.986 194 N HN 0.361 nan 8.380 nan 0.000 0.429 195 N N -0.800 117.876 118.700 -0.040 0.000 2.494 195 N HA 0.059 4.799 4.740 -0.000 0.000 0.182 195 N C -0.708 174.791 175.510 -0.018 0.000 1.076 195 N CA 0.142 53.172 53.050 -0.033 0.000 0.908 195 N CB 0.304 38.767 38.487 -0.041 0.000 0.967 195 N HN -0.004 nan 8.380 nan 0.000 0.449 196 S N 0.158 115.852 115.700 -0.010 0.000 2.525 196 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 196 S C -0.107 174.462 174.600 -0.050 0.000 1.152 196 S CA -0.666 57.522 58.200 -0.019 0.000 1.072 196 S CB 1.639 64.836 63.200 -0.005 0.000 1.027 196 S HN 0.095 nan 8.310 nan 0.000 0.500 197 I N 3.958 124.502 120.570 -0.043 0.000 2.406 197 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 197 I C 0.094 176.174 176.117 -0.061 0.000 1.101 197 I CA 0.005 61.280 61.300 -0.042 0.000 1.334 197 I CB -0.454 37.532 38.000 -0.023 0.000 1.421 197 I HN 0.519 nan 8.210 nan 0.000 0.513 198 I N 5.056 125.577 120.570 -0.081 0.000 2.525 198 I HA 0.647 4.817 4.170 -0.000 0.000 0.301 198 I C -2.382 173.726 176.117 -0.014 0.000 0.992 198 I CA -2.546 58.694 61.300 -0.101 0.000 1.162 198 I CB 0.657 38.489 38.000 -0.280 0.000 1.332 198 I HN 0.210 nan 8.210 nan 0.000 0.458 199 P HA 0.125 nan 4.420 nan 0.000 0.265 199 P C 0.823 178.153 177.300 0.049 0.000 1.187 199 P CA 0.391 63.521 63.100 0.050 0.000 0.766 199 P CB 0.640 32.389 31.700 0.081 0.000 0.820 200 E N 1.520 121.748 120.200 0.047 0.000 2.085 200 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 200 E C 1.365 178.010 176.600 0.075 0.000 0.994 200 E CA 2.014 58.447 56.400 0.054 0.000 0.801 200 E CB -1.614 28.110 29.700 0.040 0.000 0.743 200 E HN 0.727 nan 8.360 nan 0.000 0.453 201 D N 0.932 121.372 120.400 0.067 0.000 3.134 201 D HA 0.398 5.038 4.640 -0.000 0.000 0.248 201 D C 0.176 176.519 176.300 0.072 0.000 1.273 201 D CA 0.254 54.300 54.000 0.077 0.000 0.904 201 D CB -0.537 40.301 40.800 0.062 0.000 1.089 201 D HN 0.278 nan 8.370 nan 0.000 0.478 202 T N 0.597 115.182 114.554 0.050 0.000 2.794 202 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 202 T C -0.172 174.417 174.700 -0.184 0.000 0.949 202 T CA -0.363 61.681 62.100 -0.093 0.000 1.101 202 T CB 0.381 69.110 68.868 -0.232 0.000 0.905 202 T HN 0.389 nan 8.240 nan 0.000 0.516 203 F N 5.084 124.837 119.950 -0.329 0.000 2.466 203 F HA 0.427 4.954 4.527 -0.000 0.000 0.363 203 F C -1.021 174.504 175.800 -0.459 0.000 1.109 203 F CA -1.665 56.181 58.000 -0.255 0.000 1.161 203 F CB -0.309 38.607 39.000 -0.140 0.000 1.117 203 F HN 0.436 nan 8.300 nan 0.000 0.539 204 F N 7.851 127.470 119.950 -0.552 0.000 2.325 204 F HA 0.388 4.915 4.527 -0.000 0.000 0.369 204 F C -1.891 173.463 175.800 -0.745 0.000 1.095 204 F CA -2.018 55.643 58.000 -0.566 0.000 1.082 204 F CB 0.367 39.203 39.000 -0.273 0.000 1.289 204 F HN 0.378 nan 8.300 nan 0.000 0.462 205 P HA 0.396 nan 4.420 nan 0.000 0.282 205 P C -0.733 176.502 177.300 -0.109 0.000 1.249 205 P CA -0.328 62.519 63.100 -0.422 0.000 0.806 205 P CB 1.859 33.414 31.700 -0.242 0.000 0.984 206 S N 0.000 115.683 115.700 -0.029 0.000 2.498 206 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 206 S CA 0.000 58.201 58.200 0.001 0.000 1.107 206 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517