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 3a5z_1_B DATA FIRST_RESID 3 DATA SEQUENCE TYYSNDFRAG LKIMLDGEPY AVEASEFVKP GKGQAFARVK LRRLLTGTRV DATA SEQUENCE EKTFKSTDSA EGADVVDMNL TYLYNDGEFW HFMNNETFEQ LSADAKAIGD DATA SEQUENCE NAKWLLDQAE CIVTLWNGQP ISVTPPNFVE LEIV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.544 174.700 -0.259 0.000 1.109 3 T CA 0.000 62.029 62.100 -0.119 0.000 1.349 3 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 4 Y N 0.125 120.419 120.300 -0.010 0.000 2.524 4 Y HA 0.705 5.255 4.550 0.000 0.000 0.344 4 Y C -0.475 175.433 175.900 0.013 0.000 1.012 4 Y CA -1.357 56.802 58.100 0.099 0.000 1.068 4 Y CB 1.471 40.047 38.460 0.194 0.000 1.249 4 Y HN 0.735 nan 8.280 nan 0.000 0.468 5 Y N 0.415 120.829 120.300 0.190 0.000 2.320 5 Y HA 0.153 4.703 4.550 0.000 0.000 0.334 5 Y C 1.549 177.205 175.900 -0.406 0.000 1.055 5 Y CA 0.061 58.130 58.100 -0.051 0.000 1.143 5 Y CB 1.776 40.204 38.460 -0.052 0.000 1.193 5 Y HN 0.771 nan 8.280 nan 0.000 0.477 6 S N 1.676 116.969 115.700 -0.678 0.000 2.465 6 S HA -0.300 4.171 4.470 0.000 0.000 0.263 6 S C 0.623 174.689 174.600 -0.889 0.000 1.135 6 S CA 1.796 59.202 58.200 -1.323 0.000 1.118 6 S CB -0.300 62.590 63.200 -0.517 0.000 0.994 6 S HN 0.682 nan 8.310 nan 0.000 0.455 7 N N 1.533 120.045 118.700 -0.313 0.000 3.301 7 N HA 0.207 4.947 4.740 0.000 0.000 0.289 7 N C -0.768 174.721 175.510 -0.036 0.000 1.343 7 N CA 0.105 53.078 53.050 -0.129 0.000 1.136 7 N CB 0.764 39.213 38.487 -0.063 0.000 1.402 7 N HN 0.350 nan 8.380 nan 0.000 0.516 8 D N -0.467 119.944 120.400 0.019 0.000 2.424 8 D HA 0.008 4.648 4.640 0.000 0.000 0.428 8 D C -0.199 176.275 176.300 0.290 0.000 1.148 8 D CA -0.145 53.956 54.000 0.168 0.000 0.986 8 D CB 0.010 40.968 40.800 0.262 0.000 1.461 8 D HN 0.094 nan 8.370 nan 0.000 0.447 9 F N 4.359 124.308 119.950 -0.001 0.000 2.636 9 F HA 0.126 4.653 4.527 0.000 0.000 0.338 9 F C 1.405 177.183 175.800 -0.037 0.000 1.305 9 F CA -0.066 57.898 58.000 -0.061 0.000 1.138 9 F CB -0.882 38.072 39.000 -0.078 0.000 1.579 9 F HN -0.212 nan 8.300 nan 0.000 0.679 10 R N 0.821 121.393 120.500 0.120 0.000 2.532 10 R HA 0.779 5.119 4.340 0.000 0.000 0.272 10 R C 0.131 176.433 176.300 0.003 0.000 1.032 10 R CA -0.988 55.148 56.100 0.059 0.000 1.089 10 R CB 0.548 30.875 30.300 0.045 0.000 1.098 10 R HN 0.329 nan 8.270 nan 0.000 0.526 11 A N 0.591 123.414 122.820 0.005 0.000 2.507 11 A HA 0.380 4.701 4.320 0.000 0.000 0.235 11 A C 1.396 178.954 177.584 -0.044 0.000 1.070 11 A CA 0.612 52.637 52.037 -0.020 0.000 0.768 11 A CB -0.652 18.345 19.000 -0.004 0.000 1.011 11 A HN 1.139 nan 8.150 nan 0.000 0.502 12 G N -0.574 108.188 108.800 -0.063 0.000 2.176 12 G HA2 -0.138 3.822 3.960 0.000 0.000 0.253 12 G HA3 -0.138 3.822 3.960 0.000 0.000 0.253 12 G C 0.094 174.925 174.900 -0.116 0.000 0.979 12 G CA 0.382 45.440 45.100 -0.070 0.000 0.641 12 G HN 1.468 nan 8.290 nan 0.000 0.530 13 L N 1.688 122.803 121.223 -0.179 0.000 2.331 13 L HA 0.604 4.945 4.340 0.000 0.000 0.278 13 L C 0.099 176.793 176.870 -0.292 0.000 1.106 13 L CA -0.634 54.022 54.840 -0.306 0.000 0.824 13 L CB 0.575 42.354 42.059 -0.466 0.000 1.142 13 L HN 0.056 nan 8.230 nan 0.000 0.443 14 K N 7.730 127.978 120.400 -0.254 0.000 2.213 14 K HA 0.523 4.843 4.320 0.000 0.000 0.270 14 K C -0.611 175.874 176.600 -0.192 0.000 1.002 14 K CA -0.290 55.891 56.287 -0.178 0.000 0.868 14 K CB 1.409 33.850 32.500 -0.097 0.000 1.093 14 K HN 0.734 nan 8.250 nan 0.000 0.454 15 I N -1.362 119.109 120.570 -0.165 0.000 2.865 15 I HA 0.496 4.666 4.170 0.000 0.000 0.302 15 I C -0.822 175.292 176.117 -0.005 0.000 1.140 15 I CA -1.426 59.800 61.300 -0.124 0.000 1.021 15 I CB 2.050 39.878 38.000 -0.287 0.000 1.233 15 I HN 0.277 nan 8.210 nan 0.000 0.427 16 M N 5.284 124.909 119.600 0.042 0.000 2.146 16 M HA 0.570 5.050 4.480 0.000 0.000 0.357 16 M C -1.448 174.914 176.300 0.104 0.000 1.261 16 M CA -0.072 55.288 55.300 0.100 0.000 1.106 16 M CB 0.690 33.371 32.600 0.135 0.000 1.612 16 M HN 0.568 nan 8.290 nan 0.000 0.470 17 L N 4.184 125.512 121.223 0.174 0.000 2.441 17 L HA 0.303 4.643 4.340 0.000 0.000 0.270 17 L C -0.190 176.776 176.870 0.159 0.000 0.973 17 L CA -0.635 54.259 54.840 0.091 0.000 0.842 17 L CB 1.816 43.728 42.059 -0.245 0.000 1.239 17 L HN 0.816 nan 8.230 nan 0.000 0.406 18 D N 2.997 123.461 120.400 0.106 0.000 2.811 18 D HA -0.206 4.434 4.640 0.000 0.000 0.231 18 D C 1.040 177.414 176.300 0.123 0.000 1.157 18 D CA 1.791 55.850 54.000 0.099 0.000 0.716 18 D CB -0.501 40.346 40.800 0.078 0.000 1.077 18 D HN 1.085 nan 8.370 nan 0.000 0.428 19 G N -1.267 107.619 108.800 0.144 0.000 2.194 19 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 19 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 19 G C 0.156 175.158 174.900 0.170 0.000 0.987 19 G CA 0.305 45.508 45.100 0.170 0.000 0.635 19 G HN 0.566 nan 8.290 nan 0.000 0.520 20 E N 0.990 121.240 120.200 0.082 0.000 2.320 20 E HA 0.550 4.900 4.350 0.000 0.000 0.264 20 E C -2.819 173.552 176.600 -0.381 0.000 0.923 20 E CA -2.146 54.105 56.400 -0.248 0.000 0.796 20 E CB 2.928 32.442 29.700 -0.309 0.000 1.262 20 E HN 0.156 nan 8.360 nan 0.000 0.428 21 P HA 0.270 nan 4.420 nan 0.000 0.294 21 P C -1.541 175.368 177.300 -0.651 0.000 1.294 21 P CA -0.275 62.368 63.100 -0.761 0.000 0.827 21 P CB 0.655 31.551 31.700 -1.341 0.000 0.992 22 Y N 0.743 120.864 120.300 -0.299 0.000 2.576 22 Y HA 0.639 5.189 4.550 0.000 0.000 0.346 22 Y C 0.189 175.960 175.900 -0.215 0.000 1.018 22 Y CA -1.013 56.952 58.100 -0.225 0.000 1.050 22 Y CB 2.014 40.370 38.460 -0.173 0.000 1.280 22 Y HN 0.427 nan 8.280 nan 0.000 0.474 23 A N 1.128 123.939 122.820 -0.015 0.000 2.342 23 A HA 0.723 5.043 4.320 0.000 0.000 0.323 23 A C -1.350 176.194 177.584 -0.066 0.000 1.125 23 A CA -0.750 51.242 52.037 -0.075 0.000 0.785 23 A CB 0.789 19.743 19.000 -0.077 0.000 1.221 23 A HN 0.514 nan 8.150 nan 0.000 0.463 24 V N 3.037 122.876 119.914 -0.126 0.000 2.455 24 V HA 0.109 4.229 4.120 0.000 0.000 0.273 24 V C 0.979 177.043 176.094 -0.051 0.000 1.045 24 V CA 0.286 62.518 62.300 -0.113 0.000 0.976 24 V CB 0.749 32.459 31.823 -0.189 0.000 0.993 24 V HN 1.134 nan 8.190 nan 0.000 0.475 25 E N 3.161 123.352 120.200 -0.015 0.000 2.099 25 E HA 0.372 4.723 4.350 0.000 0.000 0.191 25 E C 0.502 177.111 176.600 0.015 0.000 0.962 25 E CA 0.916 57.315 56.400 -0.001 0.000 0.826 25 E CB 0.665 30.369 29.700 0.007 0.000 0.788 25 E HN 0.805 nan 8.360 nan 0.000 0.461 26 A N 0.203 123.045 122.820 0.035 0.000 2.608 26 A HA 0.548 4.868 4.320 0.000 0.000 0.292 26 A C -1.251 176.390 177.584 0.094 0.000 1.066 26 A CA -0.483 51.587 52.037 0.055 0.000 0.676 26 A CB 2.081 21.109 19.000 0.046 0.000 1.277 26 A HN -0.020 nan 8.150 nan 0.000 0.413 27 S N -0.411 115.356 115.700 0.112 0.000 2.549 27 S HA 0.717 5.187 4.470 0.000 0.000 0.280 27 S C -1.248 173.434 174.600 0.137 0.000 1.109 27 S CA -0.319 57.974 58.200 0.155 0.000 0.905 27 S CB 1.660 64.983 63.200 0.205 0.000 1.081 27 S HN 0.824 nan 8.310 nan 0.000 0.477 28 E N 2.042 122.334 120.200 0.153 0.000 2.340 28 E HA 0.454 4.804 4.350 0.000 0.000 0.273 28 E C -1.769 174.959 176.600 0.212 0.000 0.891 28 E CA -0.719 55.773 56.400 0.155 0.000 0.757 28 E CB 1.240 31.003 29.700 0.105 0.000 1.231 28 E HN 0.502 nan 8.360 nan 0.000 0.439 29 F N 4.165 124.151 119.950 0.061 0.000 2.411 29 F HA 0.435 4.962 4.527 0.000 0.000 0.350 29 F C -1.167 174.682 175.800 0.083 0.000 1.114 29 F CA -0.313 57.728 58.000 0.067 0.000 1.135 29 F CB 0.834 39.859 39.000 0.042 0.000 1.120 29 F HN 0.129 nan 8.300 nan 0.000 0.495 30 V N 6.461 126.098 119.914 -0.463 0.000 2.588 30 V HA 0.455 4.575 4.120 0.000 0.000 0.304 30 V C -0.761 175.090 176.094 -0.405 0.000 1.042 30 V CA -1.075 61.041 62.300 -0.306 0.000 0.877 30 V CB 1.894 33.666 31.823 -0.084 0.000 0.996 30 V HN 0.698 nan 8.190 nan 0.000 0.425 31 K N 5.591 125.814 120.400 -0.295 0.000 2.793 31 K HA 0.393 4.713 4.320 0.000 0.000 0.269 31 K C -2.714 173.855 176.600 -0.053 0.000 1.124 31 K CA -0.873 55.304 56.287 -0.183 0.000 1.074 31 K CB 1.843 34.159 32.500 -0.306 0.000 1.322 31 K HN 0.629 nan 8.250 nan 0.000 0.532 32 P HA 0.163 nan 4.420 nan 0.000 0.274 32 P C 0.180 177.490 177.300 0.016 0.000 1.246 32 P CA -0.268 62.840 63.100 0.013 0.000 0.795 32 P CB 0.658 32.373 31.700 0.023 0.000 1.006 33 G N 0.995 109.802 108.800 0.012 0.000 2.225 33 G HA2 -0.021 3.939 3.960 0.000 0.000 0.245 33 G HA3 -0.021 3.939 3.960 0.000 0.000 0.245 33 G C 0.484 175.393 174.900 0.014 0.000 1.249 33 G CA 0.090 45.197 45.100 0.012 0.000 0.919 33 G HN 0.841 nan 8.290 nan 0.000 0.486 34 K N 0.326 120.734 120.400 0.012 0.000 3.209 34 K HA -0.141 4.179 4.320 0.000 0.000 0.289 34 K C 0.717 177.326 176.600 0.014 0.000 1.191 34 K CA 0.900 57.193 56.287 0.011 0.000 0.851 34 K CB -1.364 31.142 32.500 0.010 0.000 1.242 34 K HN 1.087 nan 8.250 nan 0.000 0.480 35 G N 0.418 109.229 108.800 0.018 0.000 2.630 35 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 35 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 35 G C -0.565 174.319 174.900 -0.027 0.000 1.285 35 G CA -0.613 44.505 45.100 0.030 0.000 0.958 35 G HN 0.332 nan 8.290 nan 0.000 0.479 36 Q N -0.584 119.156 119.800 -0.101 0.000 2.414 36 Q HA 0.651 4.991 4.340 0.000 0.000 0.206 36 Q C 0.053 175.783 176.000 -0.450 0.000 1.058 36 Q CA -0.439 55.199 55.803 -0.275 0.000 1.025 36 Q CB 0.883 29.395 28.738 -0.376 0.000 1.196 36 Q HN 0.638 nan 8.270 nan 0.000 0.586 37 A N 0.595 123.142 122.820 -0.455 0.000 2.310 37 A HA 0.645 4.966 4.320 0.000 0.000 0.299 37 A C -1.106 176.114 177.584 -0.606 0.000 1.147 37 A CA -0.568 51.219 52.037 -0.416 0.000 0.818 37 A CB 0.104 19.070 19.000 -0.057 0.000 1.096 37 A HN 0.579 nan 8.150 nan 0.000 0.495 38 F N 0.027 119.851 119.950 -0.211 0.000 2.691 38 F HA 0.741 5.268 4.527 0.000 0.000 0.334 38 F C 0.454 176.238 175.800 -0.027 0.000 1.107 38 F CA -0.439 57.513 58.000 -0.080 0.000 0.991 38 F CB 2.109 41.058 39.000 -0.085 0.000 1.400 38 F HN 0.670 nan 8.300 nan 0.000 0.503 39 A N 1.272 124.289 122.820 0.328 0.000 2.353 39 A HA 0.779 5.099 4.320 0.000 0.000 0.299 39 A C -1.333 176.416 177.584 0.276 0.000 1.089 39 A CA -0.717 51.476 52.037 0.260 0.000 0.736 39 A CB 1.305 20.406 19.000 0.169 0.000 1.195 39 A HN 0.620 nan 8.150 nan 0.000 0.447 40 R N 2.139 122.753 120.500 0.190 0.000 2.239 40 R HA 0.565 4.905 4.340 0.000 0.000 0.332 40 R C -1.487 174.920 176.300 0.178 0.000 0.988 40 R CA -0.226 55.951 56.100 0.128 0.000 0.859 40 R CB 0.564 30.891 30.300 0.044 0.000 1.148 40 R HN 0.443 nan 8.270 nan 0.000 0.482 41 V N 5.076 125.134 119.914 0.240 0.000 2.417 41 V HA 0.430 4.550 4.120 0.000 0.000 0.291 41 V C -0.002 176.176 176.094 0.139 0.000 1.024 41 V CA -0.902 61.546 62.300 0.246 0.000 0.861 41 V CB 1.730 33.810 31.823 0.429 0.000 0.985 41 V HN 0.603 nan 8.190 nan 0.000 0.436 42 K N 5.297 125.754 120.400 0.095 0.000 2.248 42 K HA 0.669 4.990 4.320 0.000 0.000 0.281 42 K C -1.005 175.624 176.600 0.049 0.000 1.054 42 K CA -0.220 56.101 56.287 0.056 0.000 0.903 42 K CB 1.036 33.561 32.500 0.041 0.000 1.077 42 K HN 0.513 nan 8.250 nan 0.000 0.474 43 L N 1.989 123.243 121.223 0.051 0.000 2.301 43 L HA 0.551 4.891 4.340 0.000 0.000 0.264 43 L C -0.085 176.836 176.870 0.085 0.000 1.016 43 L CA -1.147 53.732 54.840 0.065 0.000 0.821 43 L CB 1.851 43.958 42.059 0.078 0.000 1.346 43 L HN 0.478 nan 8.230 nan 0.000 0.429 44 R N 1.436 121.981 120.500 0.075 0.000 2.246 44 R HA 0.306 4.646 4.340 0.000 0.000 0.332 44 R C -0.416 175.864 176.300 -0.034 0.000 0.974 44 R CA -0.665 55.443 56.100 0.013 0.000 0.837 44 R CB 0.838 31.117 30.300 -0.035 0.000 1.145 44 R HN 0.526 nan 8.270 nan 0.000 0.467 45 R N 5.723 126.180 120.500 -0.071 0.000 2.441 45 R HA 0.054 4.394 4.340 0.000 0.000 0.300 45 R C 0.957 177.059 176.300 -0.330 0.000 1.284 45 R CA -0.052 55.846 56.100 -0.336 0.000 1.069 45 R CB 0.178 30.365 30.300 -0.187 0.000 1.087 45 R HN 0.772 nan 8.270 nan 0.000 0.519 46 L N 3.799 124.776 121.223 -0.411 0.000 1.971 46 L HA -0.297 4.043 4.340 0.000 0.000 0.215 46 L C 1.806 178.520 176.870 -0.261 0.000 1.072 46 L CA 1.526 56.183 54.840 -0.306 0.000 0.758 46 L CB -0.424 41.428 42.059 -0.345 0.000 0.889 46 L HN 0.671 nan 8.230 nan 0.000 0.433 47 L N -0.144 120.887 121.223 -0.321 0.000 2.651 47 L HA -0.142 4.198 4.340 0.000 0.000 0.236 47 L C 1.509 178.290 176.870 -0.148 0.000 1.173 47 L CA 1.410 56.129 54.840 -0.203 0.000 0.843 47 L CB -1.008 40.929 42.059 -0.202 0.000 0.964 47 L HN 0.611 nan 8.230 nan 0.000 0.454 48 T N -6.911 107.549 114.554 -0.157 0.000 3.412 48 T HA 0.199 4.549 4.350 0.000 0.000 0.305 48 T C 1.215 175.855 174.700 -0.101 0.000 0.892 48 T CA 0.320 62.352 62.100 -0.112 0.000 0.936 48 T CB 0.581 69.391 68.868 -0.096 0.000 1.202 48 T HN 0.242 nan 8.240 nan 0.000 0.621 49 G N 2.255 110.986 108.800 -0.115 0.000 2.200 49 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 49 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 49 G C 0.358 175.217 174.900 -0.068 0.000 0.993 49 G CA 1.112 46.158 45.100 -0.091 0.000 0.701 49 G HN 1.406 nan 8.290 nan 0.000 0.524 50 T N -2.564 111.951 114.554 -0.066 0.000 2.902 50 T HA 0.736 5.086 4.350 0.000 0.000 0.280 50 T C 0.179 174.866 174.700 -0.021 0.000 0.992 50 T CA -0.696 61.381 62.100 -0.039 0.000 1.015 50 T CB 1.920 70.769 68.868 -0.032 0.000 1.044 50 T HN 0.290 nan 8.240 nan 0.000 0.520 51 R N 0.278 120.774 120.500 -0.007 0.000 2.346 51 R HA 0.681 5.021 4.340 0.000 0.000 0.311 51 R C -0.253 176.060 176.300 0.021 0.000 0.983 51 R CA -0.600 55.506 56.100 0.010 0.000 0.880 51 R CB 1.555 31.857 30.300 0.004 0.000 1.100 51 R HN 0.772 nan 8.270 nan 0.000 0.453 52 V N -1.770 118.170 119.914 0.044 0.000 3.102 52 V HA 0.669 4.789 4.120 0.000 0.000 0.312 52 V C -0.686 175.421 176.094 0.021 0.000 1.135 52 V CA -0.904 61.418 62.300 0.036 0.000 1.022 52 V CB 2.512 34.378 31.823 0.071 0.000 1.056 52 V HN 0.702 nan 8.190 nan 0.000 0.436 53 E N 0.898 121.093 120.200 -0.007 0.000 2.222 53 E HA 0.664 5.014 4.350 0.000 0.000 0.267 53 E C -1.283 175.280 176.600 -0.061 0.000 0.884 53 E CA -0.809 55.582 56.400 -0.015 0.000 0.764 53 E CB 2.701 32.388 29.700 -0.022 0.000 1.169 53 E HN 0.684 nan 8.360 nan 0.000 0.413 54 K N 0.910 121.276 120.400 -0.056 0.000 2.435 54 K HA 0.488 4.808 4.320 0.000 0.000 0.251 54 K C -1.093 175.366 176.600 -0.234 0.000 0.954 54 K CA -0.615 55.547 56.287 -0.209 0.000 0.820 54 K CB 2.372 34.691 32.500 -0.301 0.000 1.292 54 K HN 0.283 nan 8.250 nan 0.000 0.436 55 T N 1.873 116.172 114.554 -0.425 0.000 2.855 55 T HA 0.634 4.984 4.350 0.000 0.000 0.281 55 T C -1.168 173.260 174.700 -0.454 0.000 1.007 55 T CA -0.433 61.499 62.100 -0.281 0.000 1.009 55 T CB 0.321 69.029 68.868 -0.268 0.000 0.983 55 T HN 0.253 nan 8.240 nan 0.000 0.455 56 F N 0.885 120.928 119.950 0.155 0.000 2.599 56 F HA 0.483 5.011 4.527 0.000 0.000 0.311 56 F C 0.465 176.396 175.800 0.218 0.000 1.076 56 F CA -1.332 56.762 58.000 0.156 0.000 0.937 56 F CB 1.689 40.745 39.000 0.093 0.000 1.282 56 F HN 0.210 nan 8.300 nan 0.000 0.460 57 K N 0.196 120.781 120.400 0.309 0.000 2.258 57 K HA 0.196 4.516 4.320 0.000 0.000 0.264 57 K C 0.793 177.433 176.600 0.066 0.000 1.007 57 K CA -0.143 56.183 56.287 0.065 0.000 0.941 57 K CB 0.843 33.348 32.500 0.009 0.000 0.966 57 K HN 0.609 nan 8.250 nan 0.000 0.480 58 S N 0.515 116.206 115.700 -0.015 0.000 2.474 58 S HA -0.100 4.371 4.470 0.000 0.000 0.235 58 S C 1.511 176.142 174.600 0.053 0.000 0.997 58 S CA 1.583 59.810 58.200 0.046 0.000 0.949 58 S CB -0.129 63.130 63.200 0.099 0.000 0.766 58 S HN 0.805 nan 8.310 nan 0.000 0.517 59 T N -1.110 113.476 114.554 0.052 0.000 3.107 59 T HA 0.168 4.519 4.350 0.000 0.000 0.249 59 T C 0.117 174.894 174.700 0.128 0.000 1.096 59 T CA -0.307 61.860 62.100 0.111 0.000 1.012 59 T CB -0.012 68.896 68.868 0.067 0.000 0.977 59 T HN -0.008 nan 8.240 nan 0.000 0.527 60 D N 2.528 122.974 120.400 0.076 0.000 2.377 60 D HA 0.550 5.190 4.640 0.000 0.000 0.245 60 D C 0.382 176.618 176.300 -0.107 0.000 1.196 60 D CA 0.010 54.039 54.000 0.047 0.000 0.962 60 D CB 1.532 42.441 40.800 0.181 0.000 1.127 60 D HN 0.517 nan 8.370 nan 0.000 0.471 61 S N -1.260 114.346 115.700 -0.157 0.000 2.671 61 S HA 0.903 5.373 4.470 0.000 0.000 0.277 61 S C -1.141 173.416 174.600 -0.072 0.000 1.165 61 S CA -0.905 57.123 58.200 -0.285 0.000 0.822 61 S CB 1.820 64.600 63.200 -0.700 0.000 1.150 61 S HN 0.570 nan 8.310 nan 0.000 0.479 62 A N 0.244 123.066 122.820 0.004 0.000 2.556 62 A HA 0.757 5.077 4.320 0.000 0.000 0.294 62 A C -1.325 176.305 177.584 0.077 0.000 1.091 62 A CA -0.954 51.109 52.037 0.044 0.000 0.704 62 A CB 1.059 20.057 19.000 -0.004 0.000 1.300 62 A HN 0.838 nan 8.150 nan 0.000 0.406 63 E N 0.925 121.168 120.200 0.072 0.000 2.229 63 E HA 0.439 4.789 4.350 0.000 0.000 0.283 63 E C 0.549 177.235 176.600 0.144 0.000 1.030 63 E CA -0.294 56.164 56.400 0.098 0.000 0.836 63 E CB 1.138 30.889 29.700 0.085 0.000 1.068 63 E HN 0.785 nan 8.360 nan 0.000 0.401 64 G N 2.066 111.005 108.800 0.232 0.000 2.491 64 G HA2 0.339 4.299 3.960 0.000 0.000 0.238 64 G HA3 0.339 4.299 3.960 0.000 0.000 0.238 64 G C -0.391 174.608 174.900 0.164 0.000 1.277 64 G CA -0.230 45.042 45.100 0.286 0.000 0.851 64 G HN 0.553 nan 8.290 nan 0.000 0.573 65 A N 1.308 124.199 122.820 0.118 0.000 2.330 65 A HA 0.596 4.916 4.320 0.000 0.000 0.329 65 A C -0.403 177.283 177.584 0.170 0.000 1.135 65 A CA -0.654 51.476 52.037 0.154 0.000 0.817 65 A CB 1.572 20.622 19.000 0.083 0.000 1.269 65 A HN 0.630 nan 8.150 nan 0.000 0.469 66 D N 0.883 121.439 120.400 0.260 0.000 2.393 66 D HA 0.435 5.075 4.640 0.000 0.000 0.232 66 D C -1.084 175.388 176.300 0.287 0.000 1.192 66 D CA 0.402 54.531 54.000 0.216 0.000 0.882 66 D CB 0.340 41.235 40.800 0.157 0.000 1.038 66 D HN 0.137 nan 8.370 nan 0.000 0.499 67 V N 5.159 125.169 119.914 0.160 0.000 2.555 67 V HA 0.297 4.417 4.120 0.000 0.000 0.283 67 V C -0.084 176.046 176.094 0.060 0.000 1.020 67 V CA -0.812 61.561 62.300 0.122 0.000 0.883 67 V CB 1.344 33.188 31.823 0.036 0.000 1.030 67 V HN 0.467 nan 8.190 nan 0.000 0.448 68 V N 0.337 120.285 119.914 0.057 0.000 3.113 68 V HA 0.826 4.946 4.120 0.000 0.000 0.316 68 V C -1.069 175.034 176.094 0.015 0.000 1.125 68 V CA -0.851 61.468 62.300 0.031 0.000 1.026 68 V CB 2.757 34.601 31.823 0.035 0.000 1.080 68 V HN 0.576 nan 8.190 nan 0.000 0.444 69 D N 2.658 123.061 120.400 0.006 0.000 2.461 69 D HA 0.548 5.188 4.640 0.000 0.000 0.240 69 D C -0.348 175.952 176.300 -0.001 0.000 1.094 69 D CA -0.117 53.879 54.000 -0.007 0.000 0.868 69 D CB 1.311 42.105 40.800 -0.010 0.000 1.062 69 D HN 0.443 nan 8.370 nan 0.000 0.530 70 M N 1.592 121.188 119.600 -0.007 0.000 2.233 70 M HA 0.220 4.700 4.480 0.000 0.000 0.355 70 M C 0.723 177.024 176.300 0.003 0.000 1.191 70 M CA -0.308 54.995 55.300 0.006 0.000 1.101 70 M CB 0.772 33.379 32.600 0.011 0.000 1.592 70 M HN 0.246 nan 8.290 nan 0.000 0.461 71 N N 3.238 121.954 118.700 0.026 0.000 3.052 71 N HA 0.286 5.026 4.740 0.000 0.000 0.302 71 N C -0.557 174.999 175.510 0.076 0.000 1.332 71 N CA -0.300 52.774 53.050 0.040 0.000 1.129 71 N CB -0.058 38.452 38.487 0.039 0.000 1.436 71 N HN 0.524 nan 8.380 nan 0.000 0.536 72 L N 0.218 121.492 121.223 0.084 0.000 2.492 72 L HA 0.047 4.387 4.340 0.000 0.000 0.280 72 L C 1.112 178.142 176.870 0.267 0.000 1.240 72 L CA 0.150 55.086 54.840 0.160 0.000 0.831 72 L CB 0.408 42.570 42.059 0.173 0.000 1.100 72 L HN 0.251 nan 8.230 nan 0.000 0.505 73 T N 0.676 115.392 114.554 0.270 0.000 2.799 73 T HA 0.227 4.578 4.350 0.000 0.000 0.286 73 T C -0.534 174.364 174.700 0.330 0.000 0.973 73 T CA -0.439 61.825 62.100 0.273 0.000 1.035 73 T CB 0.271 69.224 68.868 0.140 0.000 0.932 73 T HN 0.317 nan 8.240 nan 0.000 0.469 74 Y N 5.846 126.248 120.300 0.169 0.000 2.442 74 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 74 Y C 0.318 176.141 175.900 -0.130 0.000 1.129 74 Y CA -0.645 57.348 58.100 -0.179 0.000 1.365 74 Y CB 0.180 38.595 38.460 -0.075 0.000 1.233 74 Y HN 0.702 nan 8.280 nan 0.000 0.529 75 L N 5.810 126.628 121.223 -0.676 0.000 2.296 75 L HA 0.166 4.506 4.340 0.000 0.000 0.193 75 L C -0.686 175.762 176.870 -0.704 0.000 1.123 75 L CA 0.261 54.805 54.840 -0.494 0.000 0.805 75 L CB -0.069 41.889 42.059 -0.168 0.000 1.004 75 L HN 0.741 nan 8.230 nan 0.000 0.478 76 Y N -1.235 118.576 120.300 -0.815 0.000 2.810 76 Y HA 0.356 4.906 4.550 0.000 0.000 0.355 76 Y C -1.812 174.007 175.900 -0.136 0.000 1.211 76 Y CA -1.858 55.921 58.100 -0.534 0.000 1.112 76 Y CB 0.384 38.660 38.460 -0.308 0.000 1.383 76 Y HN 0.111 nan 8.280 nan 0.000 0.458 77 N N 0.339 118.927 118.700 -0.187 0.000 2.240 77 N HA 0.300 5.041 4.740 0.000 0.000 0.302 77 N C -1.532 173.902 175.510 -0.127 0.000 1.106 77 N CA -0.315 52.445 53.050 -0.484 0.000 0.778 77 N CB 2.418 40.031 38.487 -1.458 0.000 1.431 77 N HN 0.875 nan 8.380 nan 0.000 0.479 78 D N -0.163 120.201 120.400 -0.060 0.000 2.706 78 D HA 0.290 4.930 4.640 0.000 0.000 0.236 78 D C 1.179 177.446 176.300 -0.055 0.000 1.231 78 D CA -0.163 53.878 54.000 0.069 0.000 0.828 78 D CB -0.215 40.713 40.800 0.213 0.000 1.015 78 D HN 0.903 nan 8.370 nan 0.000 0.484 79 G N 0.419 109.074 108.800 -0.242 0.000 2.328 79 G HA2 -0.460 3.501 3.960 0.000 0.000 0.256 79 G HA3 -0.460 3.501 3.960 0.000 0.000 0.256 79 G C 0.916 175.721 174.900 -0.158 0.000 1.014 79 G CA 0.648 45.633 45.100 -0.191 0.000 0.620 79 G HN 0.510 nan 8.290 nan 0.000 0.530 80 E N -1.351 118.775 120.200 -0.124 0.000 2.357 80 E HA 0.414 4.764 4.350 0.000 0.000 0.202 80 E C -0.116 176.432 176.600 -0.087 0.000 0.855 80 E CA -0.342 56.039 56.400 -0.031 0.000 1.048 80 E CB 0.454 30.201 29.700 0.078 0.000 1.037 80 E HN 0.338 nan 8.360 nan 0.000 0.499 81 F N 0.045 119.957 119.950 -0.063 0.000 2.522 81 F HA 0.413 4.940 4.527 0.000 0.000 0.324 81 F C -0.480 175.170 175.800 -0.249 0.000 1.077 81 F CA -0.774 57.233 58.000 0.011 0.000 0.944 81 F CB 1.086 39.992 39.000 -0.156 0.000 1.175 81 F HN -0.002 nan 8.300 nan 0.000 0.468 82 W N 3.378 124.641 121.300 -0.062 0.000 2.376 82 W HA 0.303 4.963 4.660 0.000 0.000 0.312 82 W C -0.394 175.949 176.519 -0.293 0.000 1.060 82 W CA -0.588 56.703 57.345 -0.089 0.000 1.221 82 W CB 1.094 30.589 29.460 0.058 0.000 1.281 82 W HN 0.359 nan 8.180 nan 0.000 0.456 83 H N 3.246 122.180 119.070 -0.228 0.000 2.473 83 H HA 0.392 4.948 4.556 0.000 0.000 0.327 83 H C -0.856 174.193 175.328 -0.465 0.000 1.105 83 H CA 0.002 55.882 56.048 -0.281 0.000 1.280 83 H CB 1.376 30.822 29.762 -0.527 0.000 1.450 83 H HN 0.198 nan 8.280 nan 0.000 0.492 84 F N 1.387 121.456 119.950 0.199 0.000 2.603 84 F HA 0.454 4.981 4.527 0.000 0.000 0.317 84 F C 0.171 176.038 175.800 0.112 0.000 1.066 84 F CA -0.821 57.283 58.000 0.173 0.000 0.941 84 F CB 2.172 41.273 39.000 0.168 0.000 1.291 84 F HN 0.320 nan 8.300 nan 0.000 0.472 85 M N 1.483 121.237 119.600 0.257 0.000 2.631 85 M HA 0.484 4.964 4.480 0.000 0.000 0.288 85 M C -1.838 174.535 176.300 0.123 0.000 1.260 85 M CA -0.691 54.694 55.300 0.141 0.000 0.842 85 M CB 2.288 34.912 32.600 0.041 0.000 1.743 85 M HN 0.542 nan 8.290 nan 0.000 0.461 86 N N 1.718 120.473 118.700 0.091 0.000 2.476 86 N HA 0.330 5.070 4.740 0.000 0.000 0.257 86 N C -0.497 175.060 175.510 0.077 0.000 0.970 86 N CA -0.017 53.092 53.050 0.098 0.000 0.938 86 N CB 0.682 39.240 38.487 0.119 0.000 1.144 86 N HN 0.788 nan 8.380 nan 0.000 0.500 87 N N 1.319 120.053 118.700 0.058 0.000 2.519 87 N HA -0.120 4.620 4.740 0.000 0.000 0.186 87 N C 0.271 175.892 175.510 0.185 0.000 1.062 87 N CA 0.697 53.770 53.050 0.040 0.000 0.910 87 N CB 0.544 39.056 38.487 0.040 0.000 0.958 87 N HN 0.586 nan 8.380 nan 0.000 0.445 88 E N 0.036 120.360 120.200 0.206 0.000 2.207 88 E HA 0.040 4.390 4.350 0.000 0.000 0.197 88 E C 1.881 178.645 176.600 0.274 0.000 0.914 88 E CA 0.820 57.354 56.400 0.223 0.000 0.914 88 E CB -0.686 29.088 29.700 0.124 0.000 0.893 88 E HN 0.133 nan 8.360 nan 0.000 0.479 89 T N 0.520 115.208 114.554 0.224 0.000 2.904 89 T HA -0.041 4.309 4.350 0.000 0.000 0.267 89 T C 0.226 175.134 174.700 0.347 0.000 1.059 89 T CA 0.992 63.210 62.100 0.195 0.000 1.137 89 T CB -0.141 68.808 68.868 0.135 0.000 0.879 89 T HN 0.081 nan 8.240 nan 0.000 0.467 90 F N -0.065 119.908 119.950 0.038 0.000 2.544 90 F HA -0.128 4.399 4.527 0.000 0.000 0.389 90 F C 0.403 176.229 175.800 0.044 0.000 0.588 90 F CA -0.107 57.915 58.000 0.038 0.000 1.461 90 F CB -1.512 37.505 39.000 0.027 0.000 1.995 90 F HN 0.096 nan 8.300 nan 0.000 0.282 91 E N 0.908 121.224 120.200 0.193 0.000 2.349 91 E HA 0.537 4.888 4.350 0.000 0.000 0.265 91 E C 0.119 176.787 176.600 0.114 0.000 1.064 91 E CA 0.006 56.485 56.400 0.133 0.000 0.886 91 E CB 0.619 30.386 29.700 0.111 0.000 1.036 91 E HN 0.334 nan 8.360 nan 0.000 0.413 92 Q N 1.142 121.009 119.800 0.111 0.000 2.387 92 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 92 Q C -0.820 175.270 176.000 0.150 0.000 1.089 92 Q CA -0.810 55.076 55.803 0.137 0.000 0.824 92 Q CB 2.099 30.912 28.738 0.124 0.000 1.367 92 Q HN 0.322 nan 8.270 nan 0.000 0.443 93 L N 0.281 121.627 121.223 0.206 0.000 2.424 93 L HA 0.560 4.900 4.340 0.000 0.000 0.258 93 L C -0.931 176.085 176.870 0.244 0.000 0.995 93 L CA -0.730 54.222 54.840 0.188 0.000 0.821 93 L CB 2.716 44.866 42.059 0.153 0.000 1.383 93 L HN 0.566 nan 8.230 nan 0.000 0.410 94 S N 1.065 116.871 115.700 0.176 0.000 2.454 94 S HA 0.794 5.264 4.470 0.000 0.000 0.306 94 S C -0.478 174.298 174.600 0.294 0.000 1.100 94 S CA -0.615 57.686 58.200 0.167 0.000 1.087 94 S CB 1.828 65.060 63.200 0.053 0.000 1.019 94 S HN 0.624 nan 8.310 nan 0.000 0.480 95 A N 3.027 126.074 122.820 0.378 0.000 2.318 95 A HA 0.620 4.941 4.320 0.000 0.000 0.317 95 A C -0.005 177.724 177.584 0.242 0.000 1.159 95 A CA -0.900 51.301 52.037 0.274 0.000 0.799 95 A CB 0.454 19.608 19.000 0.258 0.000 1.194 95 A HN 0.834 nan 8.150 nan 0.000 0.479 96 D N 2.117 122.549 120.400 0.052 0.000 2.414 96 D HA 0.319 4.959 4.640 0.000 0.000 0.251 96 D C 1.205 177.393 176.300 -0.187 0.000 1.252 96 D CA 0.148 54.056 54.000 -0.154 0.000 0.999 96 D CB 1.099 41.773 40.800 -0.209 0.000 1.093 96 D HN 0.374 nan 8.370 nan 0.000 0.515 97 A N 0.286 122.988 122.820 -0.197 0.000 1.978 97 A HA -0.221 4.100 4.320 0.000 0.000 0.220 97 A C 2.131 179.538 177.584 -0.294 0.000 1.170 97 A CA 1.889 53.739 52.037 -0.311 0.000 0.636 97 A CB -0.684 18.246 19.000 -0.116 0.000 0.810 97 A HN 0.698 nan 8.150 nan 0.000 0.448 98 K N -0.665 119.619 120.400 -0.193 0.000 2.228 98 K HA 0.099 4.420 4.320 0.000 0.000 0.202 98 K C 2.063 178.565 176.600 -0.163 0.000 1.051 98 K CA 0.855 57.049 56.287 -0.155 0.000 0.960 98 K CB -0.211 32.229 32.500 -0.100 0.000 0.743 98 K HN 0.384 nan 8.250 nan 0.000 0.458 99 A N 1.341 124.062 122.820 -0.165 0.000 1.854 99 A HA -0.085 4.235 4.320 0.000 0.000 0.214 99 A C 1.958 179.415 177.584 -0.212 0.000 1.192 99 A CA 1.381 53.331 52.037 -0.145 0.000 0.611 99 A CB -0.486 18.461 19.000 -0.089 0.000 0.832 99 A HN 0.396 nan 8.150 nan 0.000 0.442 100 I N -1.770 118.599 120.570 -0.335 0.000 2.546 100 I HA 0.259 4.429 4.170 0.000 0.000 0.255 100 I C 1.648 177.534 176.117 -0.385 0.000 1.163 100 I CA 0.209 61.248 61.300 -0.435 0.000 1.457 100 I CB -1.705 35.761 38.000 -0.889 0.000 1.092 100 I HN 0.482 nan 8.210 nan 0.000 0.434 101 G N 1.415 109.999 108.800 -0.360 0.000 2.627 101 G HA2 -0.447 3.513 3.960 0.000 0.000 0.312 101 G HA3 -0.447 3.513 3.960 0.000 0.000 0.312 101 G C 0.300 175.042 174.900 -0.263 0.000 1.299 101 G CA 0.816 45.757 45.100 -0.265 0.000 0.989 101 G HN 0.550 nan 8.290 nan 0.000 0.547 102 D N 1.735 122.020 120.400 -0.191 0.000 3.032 102 D HA 0.225 4.865 4.640 0.000 0.000 0.241 102 D C 1.240 177.416 176.300 -0.207 0.000 1.196 102 D CA 0.136 54.021 54.000 -0.192 0.000 0.927 102 D CB -0.806 39.906 40.800 -0.147 0.000 1.129 102 D HN 0.346 nan 8.370 nan 0.000 0.458 103 N N -0.506 118.061 118.700 -0.221 0.000 2.218 103 N HA 0.058 4.798 4.740 0.000 0.000 0.224 103 N C 1.486 176.899 175.510 -0.162 0.000 1.248 103 N CA 0.249 53.215 53.050 -0.139 0.000 0.875 103 N CB 0.340 38.794 38.487 -0.055 0.000 1.165 103 N HN 0.208 nan 8.380 nan 0.000 0.485 104 A N 2.161 124.844 122.820 -0.228 0.000 2.093 104 A HA -0.189 4.131 4.320 0.000 0.000 0.222 104 A C 2.047 179.607 177.584 -0.041 0.000 1.162 104 A CA 1.295 53.289 52.037 -0.071 0.000 0.655 104 A CB -0.239 18.798 19.000 0.061 0.000 0.805 104 A HN 0.060 nan 8.150 nan 0.000 0.461 105 K N -1.137 119.126 120.400 -0.229 0.000 2.152 105 K HA -0.159 4.161 4.320 0.000 0.000 0.206 105 K C 1.261 177.693 176.600 -0.280 0.000 1.048 105 K CA 1.163 57.228 56.287 -0.370 0.000 0.933 105 K CB -0.227 31.809 32.500 -0.773 0.000 0.721 105 K HN 0.860 nan 8.250 nan 0.000 0.447 106 W N 0.488 121.796 121.300 0.014 0.000 3.127 106 W HA 0.246 4.906 4.660 0.000 0.000 0.344 106 W C 0.138 176.682 176.519 0.041 0.000 1.151 106 W CA -0.519 56.841 57.345 0.026 0.000 1.765 106 W CB -0.207 29.259 29.460 0.009 0.000 1.085 106 W HN -0.142 nan 8.180 nan 0.000 0.596 107 L N 2.045 123.374 121.223 0.178 0.000 2.448 107 L HA 0.148 4.488 4.340 0.000 0.000 0.278 107 L C 0.404 177.415 176.870 0.236 0.000 1.201 107 L CA 0.114 54.989 54.840 0.057 0.000 1.036 107 L CB -0.361 41.518 42.059 -0.299 0.000 1.325 107 L HN -0.245 nan 8.230 nan 0.000 0.441 108 L N 2.418 123.825 121.223 0.307 0.000 2.349 108 L HA 0.195 4.535 4.340 0.000 0.000 0.275 108 L C 0.386 177.493 176.870 0.395 0.000 1.115 108 L CA -0.551 54.478 54.840 0.314 0.000 0.820 108 L CB 1.013 43.204 42.059 0.220 0.000 1.135 108 L HN 0.422 nan 8.230 nan 0.000 0.445 109 D N 3.037 123.606 120.400 0.283 0.000 2.629 109 D HA -0.088 4.552 4.640 0.000 0.000 0.228 109 D C 0.047 176.377 176.300 0.051 0.000 1.127 109 D CA 0.949 54.985 54.000 0.059 0.000 0.855 109 D CB 0.370 41.169 40.800 -0.001 0.000 1.180 109 D HN 0.435 nan 8.370 nan 0.000 0.484 110 Q N -0.140 119.630 119.800 -0.050 0.000 2.401 110 Q HA -0.074 4.266 4.340 0.000 0.000 0.355 110 Q C -1.885 174.175 176.000 0.100 0.000 1.355 110 Q CA 1.023 56.830 55.803 0.007 0.000 0.971 110 Q CB -0.967 27.767 28.738 -0.005 0.000 1.102 110 Q HN 0.532 nan 8.270 nan 0.000 0.309 111 A N 3.634 126.552 122.820 0.163 0.000 2.582 111 A HA 0.589 4.909 4.320 0.000 0.000 0.297 111 A C -0.960 176.754 177.584 0.216 0.000 1.059 111 A CA -0.707 51.440 52.037 0.184 0.000 0.705 111 A CB 1.160 20.293 19.000 0.221 0.000 1.279 111 A HN 0.442 nan 8.150 nan 0.000 0.404 112 E N 0.423 120.721 120.200 0.163 0.000 2.360 112 E HA 0.442 4.792 4.350 0.000 0.000 0.269 112 E C -0.584 176.126 176.600 0.184 0.000 1.022 112 E CA 0.067 56.567 56.400 0.166 0.000 0.887 112 E CB 0.901 30.664 29.700 0.106 0.000 0.990 112 E HN 0.615 nan 8.360 nan 0.000 0.426 113 C N 2.811 122.238 119.300 0.211 0.000 2.971 113 C HA 0.514 4.974 4.460 0.000 0.000 0.310 113 C C -0.237 174.803 174.990 0.083 0.000 1.285 113 C CA -0.736 58.385 59.018 0.171 0.000 1.593 113 C CB 0.897 28.798 27.740 0.269 0.000 2.076 113 C HN 0.653 nan 8.230 nan 0.000 0.472 114 I N 2.271 122.861 120.570 0.032 0.000 2.307 114 I HA 0.394 4.564 4.170 0.000 0.000 0.289 114 I C -0.583 175.490 176.117 -0.074 0.000 1.021 114 I CA -0.146 61.149 61.300 -0.008 0.000 1.224 114 I CB 0.808 38.809 38.000 0.002 0.000 1.376 114 I HN 0.264 nan 8.210 nan 0.000 0.470 115 V N 5.050 124.891 119.914 -0.121 0.000 2.435 115 V HA 0.297 4.417 4.120 0.000 0.000 0.290 115 V C 0.327 176.349 176.094 -0.120 0.000 1.030 115 V CA -0.464 61.711 62.300 -0.209 0.000 0.881 115 V CB 1.693 33.294 31.823 -0.369 0.000 0.983 115 V HN 0.671 nan 8.190 nan 0.000 0.445 116 T N 7.112 121.602 114.554 -0.106 0.000 2.733 116 T HA 0.585 4.935 4.350 0.000 0.000 0.294 116 T C -0.284 174.399 174.700 -0.029 0.000 0.956 116 T CA -0.167 61.901 62.100 -0.054 0.000 0.987 116 T CB 0.107 68.944 68.868 -0.052 0.000 0.920 116 T HN 0.539 nan 8.240 nan 0.000 0.470 117 L N 1.129 122.357 121.223 0.009 0.000 2.322 117 L HA 0.798 5.138 4.340 0.000 0.000 0.281 117 L C -0.880 176.078 176.870 0.146 0.000 1.014 117 L CA -1.160 53.710 54.840 0.050 0.000 0.815 117 L CB 1.239 43.308 42.059 0.018 0.000 1.247 117 L HN 0.551 nan 8.230 nan 0.000 0.421 118 W N 5.804 127.081 121.300 -0.040 0.000 2.291 118 W HA 0.436 5.096 4.660 0.000 0.000 0.312 118 W C 0.142 176.652 176.519 -0.015 0.000 1.061 118 W CA -0.659 56.668 57.345 -0.031 0.000 1.296 118 W CB 0.362 29.797 29.460 -0.043 0.000 1.223 118 W HN 0.751 nan 8.180 nan 0.000 0.421 119 N N 4.486 123.133 118.700 -0.087 0.000 2.738 119 N HA -0.193 4.547 4.740 0.000 0.000 0.249 119 N C 0.885 176.305 175.510 -0.150 0.000 1.047 119 N CA 2.082 54.993 53.050 -0.232 0.000 0.707 119 N CB -1.241 36.901 38.487 -0.576 0.000 0.937 119 N HN 1.166 nan 8.380 nan 0.000 0.545 120 G N -0.672 108.098 108.800 -0.050 0.000 3.206 120 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 120 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 120 G C -0.072 174.821 174.900 -0.013 0.000 1.350 120 G CA 0.400 45.484 45.100 -0.027 0.000 0.836 120 G HN 0.479 nan 8.290 nan 0.000 0.548 121 Q N 2.831 122.610 119.800 -0.034 0.000 2.332 121 Q HA 0.372 4.712 4.340 0.000 0.000 0.263 121 Q C -2.113 173.902 176.000 0.026 0.000 0.979 121 Q CA -1.284 54.518 55.803 -0.000 0.000 0.885 121 Q CB 1.391 30.122 28.738 -0.012 0.000 1.218 121 Q HN 0.401 nan 8.270 nan 0.000 0.405 122 P HA -0.011 nan 4.420 nan 0.000 0.271 122 P C -0.075 177.233 177.300 0.013 0.000 1.218 122 P CA 0.561 63.651 63.100 -0.017 0.000 0.780 122 P CB 0.556 32.202 31.700 -0.091 0.000 0.901 123 I N -1.606 118.963 120.570 -0.002 0.000 4.779 123 I HA 0.315 4.485 4.170 0.000 0.000 0.339 123 I C 0.097 176.177 176.117 -0.062 0.000 1.293 123 I CA -0.172 61.129 61.300 0.001 0.000 1.324 123 I CB 0.753 38.788 38.000 0.060 0.000 1.424 123 I HN 0.228 nan 8.210 nan 0.000 0.489 124 S N 1.040 116.688 115.700 -0.087 0.000 2.546 124 S HA 0.743 5.213 4.470 0.000 0.000 0.272 124 S C -1.138 173.375 174.600 -0.146 0.000 1.140 124 S CA -0.370 57.765 58.200 -0.109 0.000 0.920 124 S CB 2.372 65.519 63.200 -0.088 0.000 1.083 124 S HN 0.059 nan 8.310 nan 0.000 0.476 125 V N 3.933 123.760 119.914 -0.146 0.000 2.444 125 V HA 0.528 4.648 4.120 0.000 0.000 0.294 125 V C -0.301 175.748 176.094 -0.076 0.000 1.022 125 V CA -0.571 61.633 62.300 -0.159 0.000 0.850 125 V CB 1.792 33.513 31.823 -0.170 0.000 0.992 125 V HN 0.933 nan 8.190 nan 0.000 0.426 126 T N 7.540 122.064 114.554 -0.050 0.000 2.874 126 T HA 0.370 4.720 4.350 0.000 0.000 0.321 126 T C -2.559 172.167 174.700 0.044 0.000 1.075 126 T CA -1.038 61.062 62.100 0.002 0.000 0.966 126 T CB 1.293 70.159 68.868 -0.004 0.000 1.001 126 T HN 0.487 nan 8.240 nan 0.000 0.476 127 P HA 0.268 nan 4.420 nan 0.000 0.280 127 P C -2.707 174.649 177.300 0.093 0.000 1.244 127 P CA -1.921 61.248 63.100 0.116 0.000 0.784 127 P CB 0.386 32.191 31.700 0.175 0.000 0.913 128 P HA 0.037 nan 4.420 nan 0.000 0.267 128 P C -0.095 177.317 177.300 0.187 0.000 1.328 128 P CA 0.031 63.244 63.100 0.188 0.000 0.990 128 P CB -0.189 31.607 31.700 0.160 0.000 1.168 129 N N 3.151 121.862 118.700 0.018 0.000 3.059 129 N HA 0.015 4.756 4.740 0.000 0.000 0.321 129 N C -0.490 174.634 175.510 -0.642 0.000 1.224 129 N CA 0.466 53.276 53.050 -0.399 0.000 1.197 129 N CB -0.640 37.483 38.487 -0.607 0.000 1.453 129 N HN 0.415 nan 8.380 nan 0.000 0.544 130 F N -0.931 118.918 119.950 -0.168 0.000 2.608 130 F HA 0.078 4.606 4.527 0.000 0.000 0.383 130 F C 0.366 176.122 175.800 -0.073 0.000 1.371 130 F CA -0.816 57.118 58.000 -0.109 0.000 1.123 130 F CB -0.061 38.899 39.000 -0.066 0.000 1.207 130 F HN -0.158 nan 8.300 nan 0.000 0.512 131 V N -1.847 118.074 119.914 0.011 0.000 2.686 131 V HA 0.548 4.668 4.120 0.000 0.000 0.295 131 V C 0.010 176.130 176.094 0.043 0.000 1.057 131 V CA -0.551 61.779 62.300 0.051 0.000 1.012 131 V CB 1.605 33.470 31.823 0.070 0.000 1.006 131 V HN 0.297 nan 8.190 nan 0.000 0.477 132 E N 4.298 124.540 120.200 0.070 0.000 2.092 132 E HA 0.640 4.990 4.350 0.000 0.000 0.271 132 E C -0.774 175.874 176.600 0.081 0.000 0.919 132 E CA -0.249 56.189 56.400 0.064 0.000 0.760 132 E CB 1.613 31.348 29.700 0.058 0.000 1.106 132 E HN 0.679 nan 8.360 nan 0.000 0.408 133 L N 1.948 123.224 121.223 0.088 0.000 2.298 133 L HA 0.440 4.780 4.340 0.000 0.000 0.268 133 L C 0.210 177.127 176.870 0.078 0.000 1.010 133 L CA -1.295 53.606 54.840 0.102 0.000 0.812 133 L CB 1.170 43.317 42.059 0.145 0.000 1.331 133 L HN 0.455 nan 8.230 nan 0.000 0.450 134 E N -0.014 120.230 120.200 0.074 0.000 2.345 134 E HA 0.414 4.764 4.350 0.000 0.000 0.259 134 E C -0.757 175.874 176.600 0.052 0.000 1.117 134 E CA -0.233 56.200 56.400 0.056 0.000 0.913 134 E CB 0.935 30.666 29.700 0.051 0.000 1.057 134 E HN 0.367 nan 8.360 nan 0.000 0.432 135 I N 2.071 122.665 120.570 0.041 0.000 2.778 135 I HA 0.146 4.317 4.170 0.000 0.000 0.285 135 I C -0.197 175.937 176.117 0.028 0.000 1.236 135 I CA -0.984 60.337 61.300 0.035 0.000 1.089 135 I CB 0.329 38.347 38.000 0.031 0.000 1.601 135 I HN 0.452 nan 8.210 nan 0.000 0.573 136 V N 0.000 119.931 119.914 0.028 0.000 2.409 136 V HA 0.000 4.120 4.120 0.000 0.000 0.244 136 V CA 0.000 62.313 62.300 0.022 0.000 1.235 136 V CB 0.000 31.836 31.823 0.021 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556