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 1jzd_1_C DATA FIRST_RESID 8 DATA SEQUENCE RSQFVPADQA FAFDFQQNQH DLNLTWQIKD GYYLYRKQIR ITPEHAKIAD DATA SEQUENCE VQLPQGVWHE DEFYGKSEIY RDRLTLPVTI NQASAGATLT VTYQGAADAG DATA SEQUENCE FCYPPETKTV PLSEVVAN 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.203 176.300 -0.162 0.000 0.893 8 R CA 0.000 56.193 56.100 0.154 0.000 0.921 8 R CB 0.000 30.431 30.300 0.219 0.000 0.687 9 S N 0.415 115.757 115.700 -0.597 0.000 4.225 9 S HA 0.513 4.983 4.470 -0.000 0.000 0.215 9 S C -0.253 173.881 174.600 -0.778 0.000 1.051 9 S CA -0.554 57.320 58.200 -0.544 0.000 1.729 9 S CB 0.360 63.327 63.200 -0.389 0.000 0.892 9 S HN 0.624 nan 8.310 nan 0.000 0.720 10 Q N 1.317 120.774 119.800 -0.572 0.000 2.389 10 Q HA 0.395 4.734 4.340 -0.000 0.000 0.244 10 Q C -1.786 173.975 176.000 -0.398 0.000 1.056 10 Q CA 0.112 55.685 55.803 -0.385 0.000 0.908 10 Q CB -0.335 28.300 28.738 -0.171 0.000 1.273 10 Q HN 0.434 nan 8.270 nan 0.000 0.471 11 F N 3.192 123.111 119.950 -0.053 0.000 2.350 11 F HA 0.201 4.728 4.527 -0.000 0.000 0.365 11 F C 0.919 176.801 175.800 0.136 0.000 1.122 11 F CA -0.990 57.037 58.000 0.045 0.000 1.139 11 F CB 0.776 39.564 39.000 -0.353 0.000 1.220 11 F HN 0.200 nan 8.300 nan 0.000 0.499 12 V N 2.065 122.197 119.914 0.363 0.000 3.264 12 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 12 V C -2.381 173.856 176.094 0.238 0.000 1.086 12 V CA -2.156 60.252 62.300 0.180 0.000 1.090 12 V CB 0.195 32.020 31.823 0.004 0.000 1.112 12 V HN 0.405 nan 8.190 nan 0.000 0.472 13 P HA 0.209 nan 4.420 nan 0.000 0.268 13 P C 0.697 178.017 177.300 0.032 0.000 1.208 13 P CA 0.658 63.856 63.100 0.163 0.000 0.777 13 P CB 0.572 32.329 31.700 0.095 0.000 0.875 14 A N 2.346 125.207 122.820 0.068 0.000 1.948 14 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 14 A C 1.673 179.245 177.584 -0.020 0.000 1.177 14 A CA 1.892 53.867 52.037 -0.103 0.000 0.636 14 A CB -1.127 17.949 19.000 0.127 0.000 0.815 14 A HN 0.530 nan 8.150 nan 0.000 0.449 15 D N -1.331 119.103 120.400 0.056 0.000 2.348 15 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 15 D C 1.914 178.212 176.300 -0.003 0.000 0.970 15 D CA 0.951 55.002 54.000 0.086 0.000 0.889 15 D CB -0.037 40.824 40.800 0.101 0.000 0.912 15 D HN 0.712 nan 8.370 nan 0.000 0.524 16 Q N -0.126 119.617 119.800 -0.095 0.000 2.297 16 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 16 Q C 1.901 177.710 176.000 -0.318 0.000 0.931 16 Q CA 0.414 56.130 55.803 -0.144 0.000 0.885 16 Q CB 0.327 28.997 28.738 -0.115 0.000 0.991 16 Q HN 0.124 nan 8.270 nan 0.000 0.498 17 A N -0.079 122.388 122.820 -0.589 0.000 1.970 17 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 17 A C 0.270 177.245 177.584 -1.015 0.000 1.170 17 A CA 0.540 51.877 52.037 -1.167 0.000 0.645 17 A CB 0.094 17.964 19.000 -1.882 0.000 0.816 17 A HN 0.327 nan 8.150 nan 0.000 0.447 18 F N -0.281 119.611 119.950 -0.097 0.000 2.686 18 F HA 0.551 5.077 4.527 -0.000 0.000 0.365 18 F C 0.450 176.346 175.800 0.159 0.000 1.196 18 F CA -0.727 57.313 58.000 0.067 0.000 1.198 18 F CB 0.929 39.995 39.000 0.110 0.000 1.454 18 F HN 0.113 nan 8.300 nan 0.000 0.539 19 A N 2.864 125.804 122.820 0.199 0.000 2.545 19 A HA 0.251 4.571 4.320 -0.000 0.000 0.297 19 A C -0.602 177.046 177.584 0.107 0.000 1.340 19 A CA -0.081 52.034 52.037 0.129 0.000 1.016 19 A CB -0.579 18.443 19.000 0.037 0.000 1.122 19 A HN 0.589 nan 8.150 nan 0.000 0.537 20 F N 2.649 122.554 119.950 -0.075 0.000 2.399 20 F HA 0.554 5.081 4.527 -0.000 0.000 0.342 20 F C 0.109 175.764 175.800 -0.242 0.000 1.106 20 F CA -0.008 57.769 58.000 -0.373 0.000 1.196 20 F CB 0.892 39.706 39.000 -0.311 0.000 1.163 20 F HN 0.629 nan 8.300 nan 0.000 0.547 21 D N 3.554 123.183 120.400 -1.284 0.000 2.692 21 D HA 0.467 5.107 4.640 -0.000 0.000 0.290 21 D C -1.730 173.983 176.300 -0.978 0.000 1.281 21 D CA -0.189 53.286 54.000 -0.874 0.000 0.804 21 D CB 1.455 41.978 40.800 -0.462 0.000 1.331 21 D HN 0.341 nan 8.370 nan 0.000 0.432 22 F N -0.539 119.011 119.950 -0.667 0.000 2.713 22 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 22 F C -1.936 173.706 175.800 -0.262 0.000 1.141 22 F CA -0.741 56.976 58.000 -0.472 0.000 0.939 22 F CB 1.591 40.355 39.000 -0.393 0.000 1.325 22 F HN 0.273 nan 8.300 nan 0.000 0.453 23 Q N 2.353 122.043 119.800 -0.182 0.000 2.284 23 Q HA 0.368 4.708 4.340 -0.000 0.000 0.269 23 Q C -2.188 173.821 176.000 0.015 0.000 1.026 23 Q CA -0.633 55.026 55.803 -0.240 0.000 0.831 23 Q CB 2.651 31.271 28.738 -0.197 0.000 1.322 23 Q HN 0.925 nan 8.270 nan 0.000 0.419 24 Q N 2.996 122.815 119.800 0.030 0.000 2.365 24 Q HA 0.498 4.838 4.340 -0.000 0.000 0.269 24 Q C -1.552 174.471 176.000 0.038 0.000 1.061 24 Q CA -0.508 55.349 55.803 0.090 0.000 0.816 24 Q CB 1.632 30.473 28.738 0.172 0.000 1.325 24 Q HN 0.786 nan 8.270 nan 0.000 0.446 25 N N 3.268 121.993 118.700 0.043 0.000 2.690 25 N HA 0.133 4.873 4.740 -0.000 0.000 0.255 25 N C -1.020 174.527 175.510 0.062 0.000 1.195 25 N CA -0.237 52.835 53.050 0.037 0.000 0.790 25 N CB 1.179 39.681 38.487 0.025 0.000 1.216 25 N HN 0.727 nan 8.380 nan 0.000 0.528 26 Q N -0.027 119.807 119.800 0.058 0.000 1.786 26 Q HA -0.356 3.984 4.340 -0.000 0.000 0.369 26 Q C 0.218 176.248 176.000 0.051 0.000 0.796 26 Q CA 1.572 57.420 55.803 0.075 0.000 0.877 26 Q CB -0.878 27.966 28.738 0.176 0.000 3.276 26 Q HN 0.693 nan 8.270 nan 0.000 0.718 27 H N 0.998 120.081 119.070 0.021 0.000 2.546 27 H HA 0.020 4.576 4.556 -0.000 0.000 0.277 27 H C -0.220 175.123 175.328 0.025 0.000 1.004 27 H CA 0.784 56.846 56.048 0.022 0.000 1.231 27 H CB 0.192 29.965 29.762 0.018 0.000 1.382 27 H HN 0.228 nan 8.280 nan 0.000 0.580 28 D N 1.532 122.013 120.400 0.134 0.000 2.329 28 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 28 D C -0.306 176.034 176.300 0.067 0.000 1.088 28 D CA -0.343 53.709 54.000 0.086 0.000 0.835 28 D CB 2.179 43.018 40.800 0.065 0.000 1.078 28 D HN 0.052 nan 8.370 nan 0.000 0.495 29 L N 2.651 123.914 121.223 0.065 0.000 2.354 29 L HA 0.505 4.844 4.340 -0.000 0.000 0.269 29 L C -1.124 175.782 176.870 0.061 0.000 1.005 29 L CA -0.432 54.452 54.840 0.074 0.000 0.819 29 L CB 1.780 43.882 42.059 0.072 0.000 1.311 29 L HN 0.129 nan 8.230 nan 0.000 0.423 30 N N 4.699 123.433 118.700 0.057 0.000 2.410 30 N HA 0.461 5.200 4.740 -0.000 0.000 0.287 30 N C -1.543 173.961 175.510 -0.010 0.000 1.044 30 N CA -0.315 52.748 53.050 0.022 0.000 0.881 30 N CB 2.241 40.721 38.487 -0.012 0.000 1.405 30 N HN 0.553 nan 8.380 nan 0.000 0.490 31 L N 1.866 123.082 121.223 -0.012 0.000 2.289 31 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 31 L C 0.735 177.471 176.870 -0.224 0.000 1.049 31 L CA -0.420 54.323 54.840 -0.162 0.000 0.804 31 L CB 1.375 43.451 42.059 0.028 0.000 1.195 31 L HN 0.525 nan 8.230 nan 0.000 0.428 32 T N -1.686 112.545 114.554 -0.538 0.000 2.906 32 T HA 0.582 4.932 4.350 -0.000 0.000 0.295 32 T C -1.212 173.269 174.700 -0.364 0.000 1.061 32 T CA -0.758 61.187 62.100 -0.258 0.000 1.000 32 T CB 1.808 70.556 68.868 -0.199 0.000 1.103 32 T HN 0.459 nan 8.240 nan 0.000 0.486 33 W N 1.250 122.504 121.300 -0.077 0.000 3.042 33 W HA 0.342 5.002 4.660 -0.000 0.000 0.337 33 W C -0.774 175.735 176.519 -0.016 0.000 1.086 33 W CA -0.703 56.624 57.345 -0.030 0.000 1.236 33 W CB 2.339 31.766 29.460 -0.055 0.000 1.381 33 W HN 0.711 nan 8.180 nan 0.000 0.472 34 Q N 3.446 123.360 119.800 0.191 0.000 2.331 34 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 34 Q C -0.162 175.928 176.000 0.150 0.000 0.957 34 Q CA -0.394 55.481 55.803 0.120 0.000 0.923 34 Q CB 1.857 30.622 28.738 0.046 0.000 1.212 34 Q HN 0.372 nan 8.270 nan 0.000 0.443 35 I N 2.927 123.597 120.570 0.167 0.000 2.291 35 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 35 I C 0.366 176.550 176.117 0.112 0.000 1.050 35 I CA -0.599 60.816 61.300 0.193 0.000 1.245 35 I CB 0.643 38.810 38.000 0.278 0.000 1.405 35 I HN 0.380 nan 8.210 nan 0.000 0.478 36 K N 5.341 125.720 120.400 -0.036 0.000 2.561 36 K HA -0.041 4.278 4.320 -0.000 0.000 0.280 36 K C -0.247 176.481 176.600 0.213 0.000 0.975 36 K CA -0.216 56.051 56.287 -0.033 0.000 1.024 36 K CB 0.473 32.766 32.500 -0.344 0.000 0.883 36 K HN 0.457 nan 8.250 nan 0.000 0.496 37 D N 2.535 123.053 120.400 0.197 0.000 2.531 37 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 37 D C 1.005 177.506 176.300 0.334 0.000 1.144 37 D CA 1.600 55.734 54.000 0.224 0.000 0.869 37 D CB 0.676 41.562 40.800 0.143 0.000 1.160 37 D HN 0.833 nan 8.370 nan 0.000 0.484 38 G N 1.547 110.514 108.800 0.278 0.000 2.159 38 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.227 38 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.227 38 G C -0.368 174.535 174.900 0.005 0.000 0.986 38 G CA -0.204 44.986 45.100 0.151 0.000 0.651 38 G HN 0.440 nan 8.290 nan 0.000 0.523 39 Y N -0.696 119.746 120.300 0.236 0.000 2.605 39 Y HA 0.762 5.312 4.550 -0.000 0.000 0.343 39 Y C 0.107 176.210 175.900 0.337 0.000 1.036 39 Y CA -1.320 56.921 58.100 0.235 0.000 1.065 39 Y CB 1.700 40.218 38.460 0.096 0.000 1.288 39 Y HN 0.516 nan 8.280 nan 0.000 0.481 40 Y N -1.494 119.040 120.300 0.390 0.000 2.656 40 Y HA 0.799 5.349 4.550 -0.000 0.000 0.334 40 Y C -2.302 173.519 175.900 -0.131 0.000 1.179 40 Y CA -1.775 56.377 58.100 0.087 0.000 1.050 40 Y CB 1.014 39.385 38.460 -0.149 0.000 1.308 40 Y HN 0.455 nan 8.280 nan 0.000 0.456 41 L N 2.212 123.374 121.223 -0.102 0.000 2.346 41 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 41 L C -1.265 175.454 176.870 -0.251 0.000 1.007 41 L CA -1.085 53.570 54.840 -0.308 0.000 0.818 41 L CB 1.793 43.628 42.059 -0.373 0.000 1.284 41 L HN 0.670 nan 8.230 nan 0.000 0.424 42 Y N 1.514 121.741 120.300 -0.122 0.000 2.336 42 Y HA 0.168 4.718 4.550 -0.000 0.000 0.335 42 Y C 1.262 177.065 175.900 -0.162 0.000 1.046 42 Y CA -0.117 57.895 58.100 -0.148 0.000 1.198 42 Y CB 0.959 39.299 38.460 -0.200 0.000 1.182 42 Y HN 0.534 nan 8.280 nan 0.000 0.502 43 R N 2.537 122.977 120.500 -0.100 0.000 2.105 43 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 43 R C 1.225 177.522 176.300 -0.004 0.000 1.135 43 R CA 1.965 58.042 56.100 -0.038 0.000 0.967 43 R CB 0.063 30.227 30.300 -0.227 0.000 0.861 43 R HN 0.690 nan 8.270 nan 0.000 0.442 44 K N -0.133 120.237 120.400 -0.050 0.000 2.211 44 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 44 K C 1.813 178.349 176.600 -0.105 0.000 1.050 44 K CA 0.963 57.198 56.287 -0.088 0.000 0.945 44 K CB 0.103 32.510 32.500 -0.154 0.000 0.732 44 K HN 0.208 nan 8.250 nan 0.000 0.451 45 Q N 0.502 120.232 119.800 -0.117 0.000 2.415 45 Q HA 0.124 4.464 4.340 -0.000 0.000 0.206 45 Q C 0.246 176.223 176.000 -0.040 0.000 0.946 45 Q CA 0.430 56.164 55.803 -0.115 0.000 0.951 45 Q CB 0.079 28.726 28.738 -0.153 0.000 1.026 45 Q HN 0.386 nan 8.270 nan 0.000 0.510 46 I N 2.045 122.606 120.570 -0.014 0.000 2.352 46 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 46 I C -0.002 176.138 176.117 0.038 0.000 1.036 46 I CA -0.318 60.997 61.300 0.025 0.000 1.336 46 I CB 0.568 38.569 38.000 0.002 0.000 1.407 46 I HN -0.304 nan 8.210 nan 0.000 0.497 47 R N 6.440 126.972 120.500 0.054 0.000 2.561 47 R HA 0.655 4.994 4.340 -0.000 0.000 0.297 47 R C -1.125 175.211 176.300 0.058 0.000 0.969 47 R CA -0.569 55.554 56.100 0.038 0.000 0.879 47 R CB 1.775 32.078 30.300 0.006 0.000 1.178 47 R HN 0.507 nan 8.270 nan 0.000 0.445 48 I N 1.749 122.351 120.570 0.054 0.000 2.389 48 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 48 I C -0.447 175.683 176.117 0.021 0.000 0.999 48 I CA -0.479 60.852 61.300 0.052 0.000 1.129 48 I CB 2.408 40.454 38.000 0.077 0.000 1.288 48 I HN 0.397 nan 8.210 nan 0.000 0.444 49 T N 6.820 121.375 114.554 0.001 0.000 2.815 49 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 49 T C -2.567 172.116 174.700 -0.029 0.000 1.000 49 T CA -1.354 60.737 62.100 -0.015 0.000 0.958 49 T CB 1.720 70.573 68.868 -0.026 0.000 0.944 49 T HN 0.209 nan 8.240 nan 0.000 0.442 50 P HA 0.348 nan 4.420 nan 0.000 0.275 50 P C -0.407 176.855 177.300 -0.064 0.000 1.228 50 P CA -0.358 62.722 63.100 -0.034 0.000 0.786 50 P CB 0.632 32.324 31.700 -0.013 0.000 0.927 51 E N 2.206 122.353 120.200 -0.088 0.000 2.316 51 E HA 0.184 4.533 4.350 -0.000 0.000 0.254 51 E C -0.562 175.960 176.600 -0.130 0.000 0.902 51 E CA -0.454 55.829 56.400 -0.194 0.000 0.801 51 E CB 0.153 29.709 29.700 -0.240 0.000 1.270 51 E HN 0.442 nan 8.360 nan 0.000 0.414 52 H N -0.360 118.699 119.070 -0.018 0.000 2.862 52 H HA -0.203 4.353 4.556 -0.000 0.000 0.290 52 H C -0.524 174.791 175.328 -0.021 0.000 1.211 52 H CA 1.033 57.070 56.048 -0.018 0.000 1.140 52 H CB -1.559 28.192 29.762 -0.018 0.000 1.341 52 H HN 0.483 nan 8.280 nan 0.000 0.392 53 A N -0.180 122.687 122.820 0.078 0.000 2.609 53 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 53 A C -0.788 176.809 177.584 0.021 0.000 1.096 53 A CA -0.967 51.090 52.037 0.034 0.000 0.684 53 A CB 1.890 20.896 19.000 0.011 0.000 1.282 53 A HN 0.117 nan 8.150 nan 0.000 0.412 54 K N 0.999 121.408 120.400 0.014 0.000 2.376 54 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 54 K C -1.308 175.303 176.600 0.019 0.000 0.939 54 K CA -0.284 56.013 56.287 0.018 0.000 0.809 54 K CB 2.076 34.589 32.500 0.022 0.000 1.121 54 K HN 0.584 nan 8.250 nan 0.000 0.425 55 I N 2.931 123.514 120.570 0.022 0.000 2.325 55 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 55 I C 1.314 177.453 176.117 0.037 0.000 1.019 55 I CA -0.165 61.153 61.300 0.029 0.000 1.302 55 I CB 1.520 39.537 38.000 0.028 0.000 1.401 55 I HN 0.830 nan 8.210 nan 0.000 0.485 56 A N 5.559 128.408 122.820 0.048 0.000 1.877 56 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 56 A C 0.632 178.242 177.584 0.043 0.000 1.186 56 A CA 1.766 53.834 52.037 0.052 0.000 0.620 56 A CB -0.173 18.868 19.000 0.069 0.000 0.822 56 A HN 0.911 nan 8.150 nan 0.000 0.443 57 D N -3.943 116.484 120.400 0.045 0.000 2.926 57 D HA 0.242 4.882 4.640 -0.000 0.000 0.282 57 D C -1.750 174.579 176.300 0.048 0.000 1.201 57 D CA -0.369 53.656 54.000 0.042 0.000 0.735 57 D CB 0.622 41.445 40.800 0.039 0.000 1.257 57 D HN 0.157 nan 8.370 nan 0.000 0.428 58 V N 1.058 121.001 119.914 0.049 0.000 2.407 58 V HA 0.345 4.464 4.120 -0.000 0.000 0.291 58 V C -0.440 175.688 176.094 0.057 0.000 1.018 58 V CA -0.647 61.688 62.300 0.059 0.000 0.842 58 V CB 1.457 33.319 31.823 0.064 0.000 0.996 58 V HN 0.431 nan 8.190 nan 0.000 0.426 59 Q N 4.742 124.576 119.800 0.058 0.000 2.655 59 Q HA 0.430 4.770 4.340 -0.000 0.000 0.228 59 Q C -0.426 175.610 176.000 0.060 0.000 1.186 59 Q CA -0.197 55.639 55.803 0.054 0.000 1.004 59 Q CB 1.267 30.033 28.738 0.047 0.000 1.242 59 Q HN 0.652 nan 8.270 nan 0.000 0.558 60 L N 4.147 125.413 121.223 0.071 0.000 2.534 60 L HA 0.067 4.407 4.340 -0.000 0.000 0.271 60 L C -1.696 175.241 176.870 0.111 0.000 1.178 60 L CA -1.124 53.772 54.840 0.093 0.000 0.907 60 L CB -0.113 42.022 42.059 0.126 0.000 1.164 60 L HN 0.180 nan 8.230 nan 0.000 0.482 61 P HA 0.044 nan 4.420 nan 0.000 0.274 61 P C -0.971 176.472 177.300 0.239 0.000 1.260 61 P CA -0.586 62.587 63.100 0.123 0.000 0.793 61 P CB 0.437 32.167 31.700 0.050 0.000 1.048 62 Q N -0.119 119.794 119.800 0.187 0.000 2.267 62 Q HA 0.515 4.855 4.340 -0.000 0.000 0.255 62 Q C 0.031 176.152 176.000 0.202 0.000 0.923 62 Q CA -0.399 55.498 55.803 0.157 0.000 0.925 62 Q CB 0.426 29.221 28.738 0.095 0.000 1.195 62 Q HN 0.639 nan 8.270 nan 0.000 0.417 63 G N 1.478 110.314 108.800 0.061 0.000 2.938 63 G HA2 0.580 4.540 3.960 -0.000 0.000 0.258 63 G HA3 0.580 4.540 3.960 -0.000 0.000 0.258 63 G C -0.568 174.300 174.900 -0.053 0.000 1.356 63 G CA -0.238 44.814 45.100 -0.081 0.000 1.052 63 G HN 0.678 nan 8.290 nan 0.000 0.550 64 V N -3.362 116.510 119.914 -0.070 0.000 3.211 64 V HA 0.685 4.805 4.120 -0.000 0.000 0.319 64 V C -0.458 175.672 176.094 0.060 0.000 1.096 64 V CA -1.504 60.813 62.300 0.028 0.000 1.029 64 V CB 1.593 33.449 31.823 0.055 0.000 1.137 64 V HN 0.696 nan 8.190 nan 0.000 0.453 65 W N 1.756 123.029 121.300 -0.045 0.000 2.304 65 W HA 0.585 5.245 4.660 -0.000 0.000 0.313 65 W C -0.219 176.304 176.519 0.006 0.000 1.323 65 W CA 0.606 57.936 57.345 -0.025 0.000 1.223 65 W CB 0.191 29.636 29.460 -0.025 0.000 1.237 65 W HN 0.981 nan 8.180 nan 0.000 0.535 66 H N 3.290 122.084 119.070 -0.461 0.000 2.974 66 H HA 0.334 4.890 4.556 -0.000 0.000 0.366 66 H C -1.409 173.507 175.328 -0.686 0.000 1.155 66 H CA -0.656 55.129 56.048 -0.438 0.000 1.186 66 H CB 1.727 31.279 29.762 -0.349 0.000 1.799 66 H HN 0.340 nan 8.280 nan 0.000 0.541 67 E N 3.377 122.920 120.200 -1.095 0.000 2.241 67 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 67 E C -1.465 174.835 176.600 -0.501 0.000 0.882 67 E CA -0.705 55.269 56.400 -0.711 0.000 0.769 67 E CB 1.602 30.922 29.700 -0.633 0.000 1.185 67 E HN 0.793 nan 8.360 nan 0.000 0.415 68 D N 2.110 122.420 120.400 -0.149 0.000 2.527 68 D HA 0.180 4.819 4.640 -0.000 0.000 0.233 68 D C 0.311 176.626 176.300 0.024 0.000 1.063 68 D CA -0.522 53.498 54.000 0.034 0.000 0.880 68 D CB 1.393 42.393 40.800 0.333 0.000 1.457 68 D HN 0.026 nan 8.370 nan 0.000 0.475 69 E N 0.360 120.582 120.200 0.036 0.000 2.339 69 E HA -0.084 4.266 4.350 -0.000 0.000 0.201 69 E C 0.746 177.367 176.600 0.035 0.000 1.015 69 E CA 0.996 57.411 56.400 0.025 0.000 0.841 69 E CB -0.285 29.438 29.700 0.038 0.000 0.754 69 E HN 0.522 nan 8.360 nan 0.000 0.508 70 F N -1.514 118.330 119.950 -0.177 0.000 2.485 70 F HA 0.105 4.632 4.527 -0.000 0.000 0.274 70 F C 1.446 177.079 175.800 -0.280 0.000 0.963 70 F CA 0.261 58.077 58.000 -0.307 0.000 1.169 70 F CB -0.470 38.197 39.000 -0.555 0.000 1.145 70 F HN -0.085 nan 8.300 nan 0.000 0.682 71 Y N 1.255 121.514 120.300 -0.068 0.000 2.569 71 Y HA 0.174 4.723 4.550 -0.000 0.000 0.293 71 Y C 1.713 177.509 175.900 -0.174 0.000 1.144 71 Y CA 0.467 58.457 58.100 -0.183 0.000 1.321 71 Y CB -0.917 37.483 38.460 -0.099 0.000 0.982 71 Y HN 0.381 nan 8.280 nan 0.000 0.558 72 G N 0.672 109.448 108.800 -0.041 0.000 2.525 72 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.248 72 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.248 72 G C -0.357 174.473 174.900 -0.116 0.000 1.238 72 G CA -0.210 44.837 45.100 -0.088 0.000 0.926 72 G HN 0.256 nan 8.290 nan 0.000 0.574 73 K N 1.279 121.568 120.400 -0.185 0.000 2.336 73 K HA 0.453 4.773 4.320 -0.000 0.000 0.290 73 K C 0.288 176.742 176.600 -0.243 0.000 1.067 73 K CA 0.621 56.699 56.287 -0.347 0.000 0.962 73 K CB -0.348 31.957 32.500 -0.324 0.000 1.008 73 K HN 0.863 nan 8.250 nan 0.000 0.467 74 S N 2.335 117.907 115.700 -0.213 0.000 2.568 74 S HA 0.270 4.740 4.470 -0.000 0.000 0.293 74 S C -0.753 173.768 174.600 -0.132 0.000 1.089 74 S CA -1.104 57.049 58.200 -0.079 0.000 0.945 74 S CB 1.829 65.108 63.200 0.133 0.000 1.077 74 S HN 0.665 nan 8.310 nan 0.000 0.485 75 E N 1.283 121.399 120.200 -0.139 0.000 2.229 75 E HA 0.524 4.874 4.350 -0.000 0.000 0.283 75 E C -0.454 175.943 176.600 -0.338 0.000 1.030 75 E CA -0.726 55.544 56.400 -0.216 0.000 0.836 75 E CB 0.484 30.057 29.700 -0.213 0.000 1.068 75 E HN 0.685 nan 8.360 nan 0.000 0.401 76 I N 0.560 120.892 120.570 -0.397 0.000 3.170 76 I HA 0.535 4.705 4.170 -0.000 0.000 0.312 76 I C -1.242 174.564 176.117 -0.518 0.000 1.085 76 I CA -1.215 59.798 61.300 -0.478 0.000 0.999 76 I CB 1.546 39.260 38.000 -0.476 0.000 1.233 76 I HN 0.428 nan 8.210 nan 0.000 0.467 77 Y N 0.999 121.243 120.300 -0.094 0.000 2.391 77 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 77 Y C -0.087 175.827 175.900 0.023 0.000 0.965 77 Y CA -0.836 57.236 58.100 -0.047 0.000 1.067 77 Y CB 1.994 40.395 38.460 -0.099 0.000 1.199 77 Y HN 0.364 nan 8.280 nan 0.000 0.450 78 R N 1.183 121.814 120.500 0.219 0.000 2.919 78 R HA 0.296 4.636 4.340 -0.000 0.000 0.260 78 R C -0.333 176.068 176.300 0.169 0.000 1.067 78 R CA -0.511 55.706 56.100 0.195 0.000 1.003 78 R CB 1.646 32.038 30.300 0.153 0.000 1.192 78 R HN 0.913 nan 8.270 nan 0.000 0.488 79 D N 0.029 120.527 120.400 0.163 0.000 4.082 79 D HA -0.284 4.356 4.640 -0.000 0.000 0.219 79 D C 0.327 176.697 176.300 0.116 0.000 1.343 79 D CA 1.969 56.044 54.000 0.126 0.000 2.348 79 D CB -0.278 40.583 40.800 0.101 0.000 1.236 79 D HN 0.581 nan 8.370 nan 0.000 0.406 80 R N 0.273 120.840 120.500 0.111 0.000 2.664 80 R HA 0.512 4.852 4.340 -0.000 0.000 0.260 80 R C -2.393 173.943 176.300 0.060 0.000 1.062 80 R CA -0.694 55.465 56.100 0.098 0.000 0.902 80 R CB 1.132 31.474 30.300 0.070 0.000 1.258 80 R HN 0.120 nan 8.270 nan 0.000 0.465 81 L N 1.987 123.249 121.223 0.065 0.000 2.409 81 L HA 0.582 4.922 4.340 -0.000 0.000 0.272 81 L C -1.557 175.366 176.870 0.087 0.000 0.980 81 L CA 0.136 54.942 54.840 -0.058 0.000 0.826 81 L CB 2.534 44.426 42.059 -0.279 0.000 1.268 81 L HN 0.670 nan 8.230 nan 0.000 0.407 82 T N 6.171 120.731 114.554 0.009 0.000 2.791 82 T HA 0.530 4.879 4.350 -0.000 0.000 0.288 82 T C -0.987 173.738 174.700 0.042 0.000 0.999 82 T CA -0.153 61.973 62.100 0.044 0.000 0.952 82 T CB 1.074 69.951 68.868 0.014 0.000 0.938 82 T HN 0.435 nan 8.240 nan 0.000 0.444 83 L N 6.849 128.143 121.223 0.117 0.000 2.301 83 L HA 0.488 4.827 4.340 -0.000 0.000 0.278 83 L C -2.653 174.272 176.870 0.093 0.000 1.022 83 L CA -2.514 52.397 54.840 0.119 0.000 0.854 83 L CB 0.857 43.072 42.059 0.260 0.000 1.226 83 L HN 0.292 nan 8.230 nan 0.000 0.429 84 P HA 0.232 nan 4.420 nan 0.000 0.271 84 P C -1.234 176.105 177.300 0.064 0.000 1.220 84 P CA -0.051 63.082 63.100 0.055 0.000 0.768 84 P CB 1.049 32.775 31.700 0.043 0.000 0.848 85 V N 3.757 123.709 119.914 0.064 0.000 2.532 85 V HA 0.224 4.344 4.120 -0.000 0.000 0.294 85 V C -0.149 175.981 176.094 0.060 0.000 1.036 85 V CA -0.424 61.914 62.300 0.063 0.000 0.876 85 V CB 1.939 33.803 31.823 0.067 0.000 1.012 85 V HN 0.421 nan 8.190 nan 0.000 0.432 86 T N 6.316 120.907 114.554 0.061 0.000 2.780 86 T HA 0.499 4.849 4.350 -0.000 0.000 0.294 86 T C -0.022 174.720 174.700 0.071 0.000 0.949 86 T CA -0.250 61.895 62.100 0.076 0.000 1.074 86 T CB 0.685 69.600 68.868 0.078 0.000 0.910 86 T HN 0.280 nan 8.240 nan 0.000 0.501 87 I N 3.981 124.590 120.570 0.066 0.000 2.325 87 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 87 I C 1.289 177.429 176.117 0.038 0.000 1.019 87 I CA -0.620 60.691 61.300 0.018 0.000 1.302 87 I CB 0.896 38.868 38.000 -0.046 0.000 1.401 87 I HN 0.588 nan 8.210 nan 0.000 0.485 88 N N 3.664 122.392 118.700 0.047 0.000 2.109 88 N HA -0.098 4.641 4.740 -0.000 0.000 0.188 88 N C 0.486 176.011 175.510 0.024 0.000 1.034 88 N CA 1.304 54.404 53.050 0.084 0.000 0.846 88 N CB 0.392 38.915 38.487 0.059 0.000 1.010 88 N HN 0.660 nan 8.380 nan 0.000 0.425 89 Q N -0.671 119.112 119.800 -0.028 0.000 2.522 89 Q HA 0.597 4.937 4.340 -0.000 0.000 0.285 89 Q C -2.184 173.787 176.000 -0.050 0.000 0.982 89 Q CA -0.855 54.915 55.803 -0.055 0.000 0.805 89 Q CB 1.843 30.578 28.738 -0.006 0.000 1.457 89 Q HN 0.095 nan 8.270 nan 0.000 0.394 90 A N 1.729 124.516 122.820 -0.055 0.000 2.512 90 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 90 A C -0.784 176.787 177.584 -0.021 0.000 1.054 90 A CA 0.006 52.027 52.037 -0.026 0.000 0.756 90 A CB 0.948 19.925 19.000 -0.039 0.000 1.293 90 A HN 0.828 nan 8.150 nan 0.000 0.395 91 S N 1.522 117.220 115.700 -0.003 0.000 2.713 91 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 91 S C 0.727 175.323 174.600 -0.006 0.000 1.168 91 S CA -0.062 58.125 58.200 -0.021 0.000 0.994 91 S CB 1.165 64.330 63.200 -0.057 0.000 1.054 91 S HN 2.239 nan 8.310 nan 0.000 0.555 92 A N -0.292 122.518 122.820 -0.017 0.000 2.531 92 A HA 0.506 4.826 4.320 -0.000 0.000 0.236 92 A C 1.537 179.134 177.584 0.022 0.000 1.062 92 A CA 0.137 52.173 52.037 -0.001 0.000 0.760 92 A CB -1.481 17.514 19.000 -0.009 0.000 0.995 92 A HN 2.402 nan 8.150 nan 0.000 0.501 93 G N 0.206 109.029 108.800 0.039 0.000 2.184 93 G HA2 0.099 4.059 3.960 -0.000 0.000 0.264 93 G HA3 0.099 4.059 3.960 -0.000 0.000 0.264 93 G C 0.714 175.680 174.900 0.111 0.000 0.975 93 G CA 0.758 45.901 45.100 0.072 0.000 0.642 93 G HN 2.248 nan 8.290 nan 0.000 0.536 94 A N -0.195 122.684 122.820 0.098 0.000 2.448 94 A HA 0.725 5.045 4.320 -0.000 0.000 0.239 94 A C 0.894 178.478 177.584 0.000 0.000 1.080 94 A CA 1.716 53.806 52.037 0.088 0.000 0.779 94 A CB 0.342 19.381 19.000 0.065 0.000 1.026 94 A HN 2.120 nan 8.150 nan 0.000 0.499 95 T N -1.499 113.029 114.554 -0.045 0.000 2.792 95 T HA 0.641 4.990 4.350 -0.000 0.000 0.303 95 T C -0.929 173.718 174.700 -0.089 0.000 1.310 95 T CA -0.772 61.278 62.100 -0.083 0.000 1.007 95 T CB 0.732 69.548 68.868 -0.087 0.000 1.335 95 T HN 0.599 nan 8.240 nan 0.000 0.504 96 L N 0.976 122.137 121.223 -0.102 0.000 2.386 96 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 96 L C -0.418 176.408 176.870 -0.073 0.000 0.993 96 L CA -0.884 53.911 54.840 -0.075 0.000 0.819 96 L CB 2.613 44.635 42.059 -0.062 0.000 1.294 96 L HN 0.826 nan 8.230 nan 0.000 0.414 97 T N 2.543 117.063 114.554 -0.057 0.000 2.743 97 T HA 0.433 4.783 4.350 -0.000 0.000 0.292 97 T C -0.225 174.452 174.700 -0.038 0.000 0.972 97 T CA -0.318 61.745 62.100 -0.061 0.000 0.967 97 T CB 1.329 70.160 68.868 -0.062 0.000 0.926 97 T HN 0.158 nan 8.240 nan 0.000 0.459 98 V N 4.511 124.394 119.914 -0.051 0.000 2.384 98 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 98 V C 0.354 176.448 176.094 -0.000 0.000 1.020 98 V CA -0.618 61.692 62.300 0.017 0.000 0.850 98 V CB 1.639 33.479 31.823 0.029 0.000 0.987 98 V HN 0.891 nan 8.190 nan 0.000 0.436 99 T N 5.289 119.862 114.554 0.031 0.000 2.856 99 T HA 0.805 5.155 4.350 -0.000 0.000 0.283 99 T C -1.017 173.700 174.700 0.029 0.000 1.008 99 T CA -0.337 61.710 62.100 -0.088 0.000 0.997 99 T CB 1.362 70.168 68.868 -0.103 0.000 0.992 99 T HN 0.704 nan 8.240 nan 0.000 0.454 100 Y N -0.346 119.918 120.300 -0.059 0.000 2.656 100 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 100 Y C -1.060 174.752 175.900 -0.147 0.000 1.179 100 Y CA -1.321 56.707 58.100 -0.121 0.000 1.050 100 Y CB 1.552 39.907 38.460 -0.175 0.000 1.308 100 Y HN 0.570 nan 8.280 nan 0.000 0.456 101 Q N 1.068 120.877 119.800 0.015 0.000 2.359 101 Q HA 0.743 5.083 4.340 -0.000 0.000 0.274 101 Q C -1.312 174.649 176.000 -0.064 0.000 1.074 101 Q CA -0.716 55.071 55.803 -0.028 0.000 0.810 101 Q CB 2.650 31.381 28.738 -0.011 0.000 1.342 101 Q HN 1.221 nan 8.270 nan 0.000 0.427 102 G N 0.747 109.425 108.800 -0.203 0.000 2.798 102 G HA2 0.918 4.878 3.960 -0.000 0.000 0.286 102 G HA3 0.918 4.878 3.960 -0.000 0.000 0.286 102 G C -1.734 173.195 174.900 0.047 0.000 1.389 102 G CA -0.114 44.738 45.100 -0.414 0.000 0.894 102 G HN 0.763 nan 8.290 nan 0.000 0.488 103 A N -1.648 121.109 122.820 -0.105 0.000 2.546 103 A HA 0.993 5.313 4.320 -0.000 0.000 0.293 103 A C -1.002 176.471 177.584 -0.185 0.000 1.183 103 A CA -0.014 52.004 52.037 -0.031 0.000 0.675 103 A CB 1.094 19.988 19.000 -0.177 0.000 1.291 103 A HN 2.315 nan 8.150 nan 0.000 0.437 104 A N -0.375 122.408 122.820 -0.061 0.000 2.371 104 A HA 0.606 4.926 4.320 -0.000 0.000 0.311 104 A C -0.046 177.619 177.584 0.135 0.000 1.068 104 A CA -0.335 51.638 52.037 -0.106 0.000 0.744 104 A CB 0.680 19.605 19.000 -0.126 0.000 1.239 104 A HN 0.648 nan 8.150 nan 0.000 0.435 105 D N 2.251 122.790 120.400 0.232 0.000 2.172 105 D HA -0.198 4.441 4.640 -0.000 0.000 0.196 105 D C 1.902 178.343 176.300 0.234 0.000 0.999 105 D CA 2.063 56.240 54.000 0.295 0.000 0.856 105 D CB -0.115 40.810 40.800 0.208 0.000 0.934 105 D HN 0.720 nan 8.370 nan 0.000 0.453 106 A N -0.009 122.953 122.820 0.237 0.000 2.277 106 A HA 0.290 4.610 4.320 -0.000 0.000 0.208 106 A C 1.343 179.143 177.584 0.361 0.000 1.202 106 A CA 1.147 53.354 52.037 0.283 0.000 0.762 106 A CB -0.536 18.612 19.000 0.246 0.000 0.770 106 A HN 0.321 nan 8.150 nan 0.000 0.487 107 G N -1.899 107.064 108.800 0.272 0.000 2.742 107 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.257 107 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.257 107 G C -0.583 174.385 174.900 0.113 0.000 1.143 107 G CA -0.000 45.217 45.100 0.195 0.000 1.064 107 G HN 1.015 nan 8.290 nan 0.000 0.529 108 F N 0.620 120.412 119.950 -0.263 0.000 2.622 108 F HA 0.598 5.125 4.527 -0.000 0.000 0.318 108 F C -0.226 175.385 175.800 -0.316 0.000 1.135 108 F CA -1.309 56.371 58.000 -0.534 0.000 1.015 108 F CB 1.293 39.444 39.000 -1.414 0.000 1.275 108 F HN 0.382 nan 8.300 nan 0.000 0.457 109 C N 5.205 124.110 119.300 -0.658 0.000 2.351 109 C HA 0.629 5.089 4.460 -0.000 0.000 0.326 109 C C -0.567 174.014 174.990 -0.683 0.000 1.272 109 C CA -0.816 57.962 59.018 -0.399 0.000 1.650 109 C CB 0.140 27.763 27.740 -0.195 0.000 2.257 109 C HN 0.706 nan 8.230 nan 0.000 0.505 110 Y N 1.966 122.088 120.300 -0.297 0.000 2.374 110 Y HA 0.453 5.003 4.550 -0.000 0.000 0.322 110 Y C -1.674 174.149 175.900 -0.129 0.000 1.275 110 Y CA -1.827 56.153 58.100 -0.201 0.000 1.307 110 Y CB 0.321 38.843 38.460 0.103 0.000 1.282 110 Y HN 0.505 nan 8.280 nan 0.000 0.509 111 P HA 0.198 nan 4.420 nan 0.000 0.274 111 P C -2.595 174.709 177.300 0.007 0.000 1.246 111 P CA -1.166 61.937 63.100 0.005 0.000 0.795 111 P CB 0.119 31.820 31.700 0.002 0.000 1.006 112 P HA 0.129 nan 4.420 nan 0.000 0.269 112 P C -0.443 176.739 177.300 -0.196 0.000 1.215 112 P CA 0.315 63.341 63.100 -0.124 0.000 0.780 112 P CB 0.477 32.107 31.700 -0.117 0.000 0.898 113 E N 0.504 120.450 120.200 -0.423 0.000 2.227 113 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 113 E C -0.763 175.452 176.600 -0.642 0.000 0.907 113 E CA -0.374 55.699 56.400 -0.546 0.000 0.786 113 E CB 2.010 31.232 29.700 -0.797 0.000 1.191 113 E HN 0.268 nan 8.360 nan 0.000 0.411 114 T N 2.491 116.809 114.554 -0.392 0.000 2.881 114 T HA 0.425 4.774 4.350 -0.000 0.000 0.290 114 T C -0.524 174.047 174.700 -0.214 0.000 1.000 114 T CA -0.925 61.003 62.100 -0.286 0.000 0.978 114 T CB 1.371 70.136 68.868 -0.172 0.000 0.997 114 T HN 0.051 nan 8.240 nan 0.000 0.443 115 K N 1.887 122.151 120.400 -0.227 0.000 2.385 115 K HA 0.673 4.993 4.320 -0.000 0.000 0.248 115 K C -0.637 175.883 176.600 -0.133 0.000 0.955 115 K CA -0.795 55.377 56.287 -0.192 0.000 0.816 115 K CB 2.293 34.523 32.500 -0.450 0.000 1.250 115 K HN 0.476 nan 8.250 nan 0.000 0.434 116 T N 1.094 115.611 114.554 -0.061 0.000 2.779 116 T HA 0.355 4.705 4.350 -0.000 0.000 0.280 116 T C -0.458 174.198 174.700 -0.073 0.000 0.987 116 T CA -0.553 61.508 62.100 -0.064 0.000 0.966 116 T CB 1.150 69.988 68.868 -0.050 0.000 0.933 116 T HN 0.132 nan 8.240 nan 0.000 0.442 117 V N 7.185 127.007 119.914 -0.154 0.000 2.347 117 V HA 0.367 4.487 4.120 -0.000 0.000 0.280 117 V C -2.072 173.812 176.094 -0.350 0.000 1.021 117 V CA -2.164 59.904 62.300 -0.387 0.000 0.847 117 V CB 1.242 32.759 31.823 -0.511 0.000 0.990 117 V HN 0.684 nan 8.190 nan 0.000 0.444 118 P HA 0.298 nan 4.420 nan 0.000 0.280 118 P C -0.559 176.670 177.300 -0.118 0.000 1.300 118 P CA -0.098 62.925 63.100 -0.128 0.000 0.785 118 P CB 0.883 32.579 31.700 -0.008 0.000 0.874 119 L N 2.128 123.300 121.223 -0.085 0.000 2.421 119 L HA 0.318 4.658 4.340 -0.000 0.000 0.263 119 L C 1.101 177.979 176.870 0.012 0.000 1.122 119 L CA -0.426 54.392 54.840 -0.037 0.000 0.804 119 L CB 0.547 42.579 42.059 -0.045 0.000 1.150 119 L HN 0.302 nan 8.230 nan 0.000 0.457 120 S N 0.286 116.003 115.700 0.028 0.000 2.541 120 S HA 0.203 4.673 4.470 -0.000 0.000 0.283 120 S C -0.477 174.120 174.600 -0.005 0.000 1.196 120 S CA -0.785 57.429 58.200 0.023 0.000 1.062 120 S CB 1.036 64.257 63.200 0.034 0.000 1.009 120 S HN 0.451 nan 8.310 nan 0.000 0.502 121 E N 1.129 121.324 120.200 -0.008 0.000 2.534 121 E HA 0.116 4.466 4.350 -0.000 0.000 0.264 121 E C -0.934 175.636 176.600 -0.051 0.000 0.981 121 E CA 0.308 56.694 56.400 -0.024 0.000 0.948 121 E CB 0.312 30.003 29.700 -0.015 0.000 0.934 121 E HN 0.256 nan 8.360 nan 0.000 0.459 122 V N 3.106 122.968 119.914 -0.087 0.000 2.624 122 V HA 0.103 4.223 4.120 -0.000 0.000 0.294 122 V C 0.041 176.041 176.094 -0.157 0.000 1.077 122 V CA -0.969 61.223 62.300 -0.180 0.000 0.905 122 V CB 1.369 32.991 31.823 -0.336 0.000 1.025 122 V HN 0.416 nan 8.190 nan 0.000 0.440 123 V N 2.794 122.673 119.914 -0.059 0.000 3.237 123 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 123 V C 1.225 177.367 176.094 0.081 0.000 1.096 123 V CA 0.892 63.208 62.300 0.026 0.000 1.130 123 V CB 1.346 33.200 31.823 0.051 0.000 1.048 123 V HN 1.160 nan 8.190 nan 0.000 0.484 124 A N 1.384 124.237 122.820 0.055 0.000 2.664 124 A HA 0.362 4.682 4.320 -0.000 0.000 0.222 124 A C 0.265 177.872 177.584 0.039 0.000 1.320 124 A CA 0.357 52.428 52.037 0.056 0.000 1.029 124 A CB -0.214 18.817 19.000 0.051 0.000 1.318 124 A HN 1.116 nan 8.150 nan 0.000 0.589 125 N N 0.000 118.717 118.700 0.028 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.062 53.050 0.020 0.000 0.885 125 N CB 0.000 38.500 38.487 0.021 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667