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 2nv4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ILKPIGVVKS PFKTQNDAPR QGRFSDAVSE IAIFDEYADG LHKIENLRHI DATA SEQUENCE IVLYWXDKAS RDKLRVVPPG ETEERGVFTT RSPSRPNPIG LCVVEILEVE DATA SEQUENCE RNRLKVRWLD ALDGSPVIDI KKYSPEIDCV NQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.051 176.117 -0.109 0.000 1.063 2 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 2 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 3 L N 6.955 128.069 121.223 -0.182 0.000 2.326 3 L HA 0.464 4.803 4.340 -0.002 0.000 0.278 3 L C -0.161 176.624 176.870 -0.141 0.000 1.092 3 L CA -0.584 54.139 54.840 -0.195 0.000 0.810 3 L CB 1.073 42.926 42.059 -0.344 0.000 1.153 3 L HN 0.456 nan 8.230 nan 0.000 0.439 4 K N 4.376 124.718 120.400 -0.096 0.000 2.211 4 K HA 0.351 4.670 4.320 -0.002 0.000 0.275 4 K C -2.322 174.250 176.600 -0.046 0.000 1.024 4 K CA -1.606 54.658 56.287 -0.038 0.000 0.887 4 K CB 1.042 33.540 32.500 -0.003 0.000 1.084 4 K HN 0.317 nan 8.250 nan 0.000 0.463 5 P HA 0.101 nan 4.420 nan 0.000 0.287 5 P C 0.262 177.705 177.300 0.238 0.000 1.307 5 P CA -0.219 62.959 63.100 0.130 0.000 0.777 5 P CB 0.409 32.245 31.700 0.226 0.000 0.883 6 I N 0.604 121.139 120.570 -0.059 0.000 3.603 6 I HA 0.406 4.576 4.170 -0.002 0.000 0.297 6 I C 0.612 176.514 176.117 -0.358 0.000 1.269 6 I CA 0.042 61.196 61.300 -0.243 0.000 1.361 6 I CB 0.118 37.807 38.000 -0.518 0.000 1.063 6 I HN 0.323 nan 8.210 nan 0.000 0.448 7 G N 0.243 108.720 108.800 -0.539 0.000 2.488 7 G HA2 0.493 4.452 3.960 -0.002 0.000 0.301 7 G HA3 0.493 4.452 3.960 -0.002 0.000 0.301 7 G C -1.923 172.696 174.900 -0.468 0.000 1.339 7 G CA -0.145 44.394 45.100 -0.936 0.000 0.803 7 G HN 0.003 nan 8.290 nan 0.000 0.482 8 V N -0.658 119.050 119.914 -0.343 0.000 2.876 8 V HA 0.770 4.889 4.120 -0.002 0.000 0.312 8 V C -0.779 175.266 176.094 -0.082 0.000 1.085 8 V CA -0.659 61.587 62.300 -0.090 0.000 0.945 8 V CB 2.005 33.844 31.823 0.027 0.000 1.017 8 V HN 0.810 nan 8.190 nan 0.000 0.428 9 V N 5.533 125.418 119.914 -0.048 0.000 2.539 9 V HA 0.527 4.646 4.120 -0.002 0.000 0.292 9 V C -0.073 175.981 176.094 -0.067 0.000 1.045 9 V CA -0.586 61.666 62.300 -0.078 0.000 0.945 9 V CB 1.658 33.406 31.823 -0.125 0.000 0.993 9 V HN 0.883 nan 8.190 nan 0.000 0.464 10 K N 3.361 123.709 120.400 -0.086 0.000 2.450 10 K HA 0.669 4.988 4.320 -0.002 0.000 0.257 10 K C -0.597 175.915 176.600 -0.147 0.000 0.953 10 K CA -0.182 56.051 56.287 -0.090 0.000 0.844 10 K CB 1.443 33.898 32.500 -0.074 0.000 1.103 10 K HN 0.934 nan 8.250 nan 0.000 0.429 11 S N 2.617 118.204 115.700 -0.188 0.000 2.607 11 S HA 0.504 4.973 4.470 -0.002 0.000 0.273 11 S C -2.522 171.832 174.600 -0.410 0.000 1.148 11 S CA -1.060 56.918 58.200 -0.369 0.000 0.833 11 S CB 1.831 64.758 63.200 -0.455 0.000 1.130 11 S HN 0.528 nan 8.310 nan 0.000 0.470 12 P HA 0.250 nan 4.420 nan 0.000 0.255 12 P C -0.830 176.333 177.300 -0.230 0.000 1.301 12 P CA 0.099 62.963 63.100 -0.393 0.000 0.817 12 P CB -0.557 30.942 31.700 -0.336 0.000 1.259 13 F N 0.627 120.574 119.950 -0.005 0.000 2.303 13 F HA 0.370 4.895 4.527 -0.002 0.000 0.368 13 F C 1.537 177.337 175.800 0.000 0.000 1.105 13 F CA -1.156 56.844 58.000 0.000 0.000 1.153 13 F CB 0.661 39.661 39.000 -0.000 0.000 1.362 13 F HN -0.343 nan 8.300 nan 0.000 0.511 14 K N 0.698 121.192 120.400 0.157 0.000 2.031 14 K HA -0.006 4.313 4.320 -0.002 0.000 0.205 14 K C 1.044 177.697 176.600 0.089 0.000 1.049 14 K CA 1.218 57.560 56.287 0.092 0.000 0.939 14 K CB -0.156 32.381 32.500 0.062 0.000 0.717 14 K HN 0.680 nan 8.250 nan 0.000 0.438 15 T N -2.939 111.669 114.554 0.089 0.000 2.831 15 T HA 0.286 4.635 4.350 -0.002 0.000 0.287 15 T C 0.695 175.425 174.700 0.050 0.000 1.070 15 T CA -0.746 61.391 62.100 0.061 0.000 1.010 15 T CB 1.501 70.394 68.868 0.041 0.000 1.264 15 T HN -0.153 nan 8.240 nan 0.000 0.532 16 Q N 0.255 120.071 119.800 0.026 0.000 2.500 16 Q HA 0.118 4.457 4.340 -0.002 0.000 0.213 16 Q C 1.719 177.711 176.000 -0.012 0.000 0.974 16 Q CA 0.897 56.701 55.803 0.002 0.000 0.918 16 Q CB -0.218 28.517 28.738 -0.005 0.000 0.980 16 Q HN 0.480 nan 8.270 nan 0.000 0.505 17 N N 0.540 119.241 118.700 0.002 0.000 2.415 17 N HA -0.068 4.671 4.740 -0.002 0.000 0.176 17 N C -0.083 175.425 175.510 -0.002 0.000 1.042 17 N CA 1.194 54.242 53.050 -0.003 0.000 0.902 17 N CB 0.373 38.864 38.487 0.006 0.000 0.986 17 N HN 0.525 nan 8.380 nan 0.000 0.447 18 D N -1.229 119.181 120.400 0.017 0.000 2.571 18 D HA 0.326 4.965 4.640 -0.002 0.000 0.239 18 D C -0.304 175.991 176.300 -0.009 0.000 1.267 18 D CA -0.457 53.566 54.000 0.038 0.000 0.823 18 D CB 0.428 41.286 40.800 0.097 0.000 1.056 18 D HN -0.020 nan 8.370 nan 0.000 0.494 19 A N 1.763 124.504 122.820 -0.132 0.000 2.330 19 A HA 0.634 4.953 4.320 -0.002 0.000 0.327 19 A C -2.410 174.926 177.584 -0.413 0.000 1.155 19 A CA -1.510 50.270 52.037 -0.429 0.000 0.803 19 A CB 0.822 19.679 19.000 -0.238 0.000 1.208 19 A HN 0.103 nan 8.150 nan 0.000 0.477 20 P HA 0.172 nan 4.420 nan 0.000 0.271 20 P C 0.434 177.623 177.300 -0.184 0.000 1.216 20 P CA -0.245 62.675 63.100 -0.300 0.000 0.771 20 P CB 1.038 32.584 31.700 -0.257 0.000 0.864 21 R N 1.036 121.466 120.500 -0.117 0.000 2.105 21 R HA -0.095 4.244 4.340 -0.002 0.000 0.239 21 R C 0.490 176.783 176.300 -0.013 0.000 1.135 21 R CA 1.292 57.349 56.100 -0.072 0.000 0.967 21 R CB 0.159 30.407 30.300 -0.087 0.000 0.861 21 R HN 0.568 nan 8.270 nan 0.000 0.442 22 Q N -1.506 118.317 119.800 0.037 0.000 2.303 22 Q HA 0.179 4.518 4.340 -0.002 0.000 0.267 22 Q C 0.248 176.358 176.000 0.183 0.000 1.011 22 Q CA -0.152 55.741 55.803 0.149 0.000 0.740 22 Q CB 1.955 30.862 28.738 0.282 0.000 1.250 22 Q HN 0.283 nan 8.270 nan 0.000 0.458 23 G N 2.339 111.214 108.800 0.125 0.000 2.485 23 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.221 23 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.221 23 G C 1.270 176.255 174.900 0.141 0.000 1.115 23 G CA 0.458 45.651 45.100 0.154 0.000 0.751 23 G HN 0.359 nan 8.290 nan 0.000 0.567 24 R N -0.133 120.336 120.500 -0.053 0.000 2.127 24 R HA -0.034 4.305 4.340 -0.002 0.000 0.238 24 R C 1.975 177.972 176.300 -0.505 0.000 1.134 24 R CA 0.695 56.475 56.100 -0.532 0.000 0.975 24 R CB -0.785 29.050 30.300 -0.776 0.000 0.865 24 R HN 0.528 nan 8.270 nan 0.000 0.447 25 F N 0.077 119.957 119.950 -0.116 0.000 2.780 25 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 25 F C 1.368 177.173 175.800 0.008 0.000 1.146 25 F CA 0.087 58.047 58.000 -0.066 0.000 1.428 25 F CB 0.067 39.028 39.000 -0.066 0.000 1.115 25 F HN -0.185 nan 8.300 nan 0.000 0.583 26 S N -0.480 115.342 115.700 0.204 0.000 2.608 26 S HA 0.232 4.702 4.470 -0.002 0.000 0.291 26 S C 0.534 175.284 174.600 0.251 0.000 1.146 26 S CA -0.733 57.593 58.200 0.211 0.000 1.043 26 S CB 0.930 64.260 63.200 0.217 0.000 1.037 26 S HN 0.104 nan 8.310 nan 0.000 0.520 27 D N 1.652 122.178 120.400 0.210 0.000 2.398 27 D HA 0.266 4.906 4.640 -0.002 0.000 0.210 27 D C 0.459 176.849 176.300 0.151 0.000 1.094 27 D CA 0.073 54.182 54.000 0.182 0.000 0.839 27 D CB 0.477 41.355 40.800 0.130 0.000 0.963 27 D HN 0.614 nan 8.370 nan 0.000 0.506 28 A N 0.913 123.853 122.820 0.201 0.000 2.511 28 A HA 0.267 4.586 4.320 -0.002 0.000 0.242 28 A C 0.440 178.064 177.584 0.067 0.000 1.069 28 A CA -0.029 52.096 52.037 0.146 0.000 0.763 28 A CB 0.569 19.732 19.000 0.272 0.000 1.001 28 A HN -0.019 nan 8.150 nan 0.000 0.498 29 V N 2.949 122.845 119.914 -0.030 0.000 2.465 29 V HA 0.439 4.559 4.120 -0.002 0.000 0.279 29 V C 0.556 176.572 176.094 -0.129 0.000 1.045 29 V CA -0.014 62.245 62.300 -0.069 0.000 0.938 29 V CB 1.375 33.155 31.823 -0.071 0.000 0.986 29 V HN 0.949 nan 8.190 nan 0.000 0.467 30 S N 3.191 118.823 115.700 -0.113 0.000 2.600 30 S HA 0.590 5.059 4.470 -0.002 0.000 0.300 30 S C -0.648 173.887 174.600 -0.109 0.000 1.087 30 S CA -0.688 57.427 58.200 -0.141 0.000 0.965 30 S CB 2.053 65.187 63.200 -0.109 0.000 1.089 30 S HN 0.840 nan 8.310 nan 0.000 0.496 31 E N 1.221 121.356 120.200 -0.108 0.000 2.222 31 E HA 0.546 4.895 4.350 -0.002 0.000 0.267 31 E C -1.529 175.020 176.600 -0.084 0.000 0.884 31 E CA -0.535 55.812 56.400 -0.087 0.000 0.764 31 E CB 0.973 30.626 29.700 -0.078 0.000 1.169 31 E HN 0.511 nan 8.360 nan 0.000 0.413 32 I N 3.276 123.800 120.570 -0.077 0.000 2.382 32 I HA 0.405 4.574 4.170 -0.002 0.000 0.285 32 I C -0.512 175.552 176.117 -0.089 0.000 1.007 32 I CA -0.639 60.611 61.300 -0.083 0.000 1.142 32 I CB 1.673 39.633 38.000 -0.067 0.000 1.289 32 I HN 0.496 nan 8.210 nan 0.000 0.453 33 A N 8.130 130.880 122.820 -0.116 0.000 2.249 33 A HA 0.664 4.984 4.320 -0.002 0.000 0.314 33 A C -0.387 177.055 177.584 -0.237 0.000 1.290 33 A CA -0.478 51.486 52.037 -0.121 0.000 0.893 33 A CB 0.381 19.335 19.000 -0.077 0.000 1.165 33 A HN 0.521 nan 8.150 nan 0.000 0.530 34 I N 2.818 123.286 120.570 -0.170 0.000 2.396 34 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 34 I C -0.292 175.779 176.117 -0.077 0.000 0.999 34 I CA -0.588 60.594 61.300 -0.198 0.000 1.310 34 I CB 0.554 38.528 38.000 -0.043 0.000 1.404 34 I HN 0.464 nan 8.210 nan 0.000 0.496 35 F N 3.855 123.906 119.950 0.168 0.000 2.538 35 F HA 0.010 4.536 4.527 -0.002 0.000 0.371 35 F C 1.695 177.544 175.800 0.081 0.000 1.087 35 F CA -0.165 57.915 58.000 0.134 0.000 1.250 35 F CB -0.231 38.881 39.000 0.186 0.000 1.110 35 F HN 0.536 nan 8.300 nan 0.000 0.570 36 D N 1.628 122.152 120.400 0.208 0.000 2.170 36 D HA -0.299 4.341 4.640 -0.002 0.000 0.193 36 D C 2.067 178.370 176.300 0.006 0.000 1.004 36 D CA 2.071 56.119 54.000 0.081 0.000 0.860 36 D CB -0.085 40.740 40.800 0.042 0.000 0.931 36 D HN 0.779 nan 8.370 nan 0.000 0.448 37 E N -1.545 118.599 120.200 -0.093 0.000 2.233 37 E HA -0.249 4.100 4.350 -0.002 0.000 0.199 37 E C 0.760 177.112 176.600 -0.412 0.000 1.004 37 E CA 1.098 57.297 56.400 -0.334 0.000 0.819 37 E CB -0.135 29.219 29.700 -0.578 0.000 0.738 37 E HN 0.558 nan 8.360 nan 0.000 0.478 38 Y N -1.383 118.972 120.300 0.093 0.000 2.481 38 Y HA 0.450 4.999 4.550 -0.002 0.000 0.247 38 Y C 1.803 177.731 175.900 0.047 0.000 1.151 38 Y CA 0.061 58.202 58.100 0.067 0.000 1.238 38 Y CB 0.087 38.593 38.460 0.076 0.000 1.179 38 Y HN 0.111 nan 8.280 nan 0.000 0.524 39 A N 0.390 123.293 122.820 0.137 0.000 1.958 39 A HA -0.263 4.056 4.320 -0.002 0.000 0.221 39 A C 1.815 179.446 177.584 0.079 0.000 1.178 39 A CA 2.369 54.461 52.037 0.090 0.000 0.642 39 A CB -0.534 18.496 19.000 0.050 0.000 0.816 39 A HN 0.316 nan 8.150 nan 0.000 0.453 40 D N -0.564 119.878 120.400 0.070 0.000 2.265 40 D HA -0.073 4.566 4.640 -0.002 0.000 0.208 40 D C 1.918 178.284 176.300 0.110 0.000 0.977 40 D CA 1.207 55.246 54.000 0.065 0.000 0.871 40 D CB -0.554 40.273 40.800 0.045 0.000 0.925 40 D HN 0.492 nan 8.370 nan 0.000 0.485 41 G N -0.060 108.812 108.800 0.120 0.000 2.534 41 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.217 41 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.217 41 G C 1.430 176.387 174.900 0.096 0.000 1.128 41 G CA 0.007 45.173 45.100 0.110 0.000 0.784 41 G HN 0.290 nan 8.290 nan 0.000 0.542 42 L N -0.077 121.206 121.223 0.099 0.000 2.592 42 L HA 0.192 4.531 4.340 -0.002 0.000 0.227 42 L C 1.000 177.944 176.870 0.123 0.000 1.127 42 L CA -0.424 54.467 54.840 0.084 0.000 0.884 42 L CB -0.185 41.910 42.059 0.061 0.000 1.065 42 L HN 0.307 nan 8.230 nan 0.000 0.457 43 H N 3.253 122.336 119.070 0.021 0.000 3.187 43 H HA -0.086 4.469 4.556 -0.002 0.000 0.286 43 H C 0.208 175.543 175.328 0.012 0.000 0.944 43 H CA 0.430 56.487 56.048 0.015 0.000 1.429 43 H CB 0.185 29.957 29.762 0.017 0.000 1.483 43 H HN 0.175 nan 8.280 nan 0.000 0.555 44 K N 3.327 123.767 120.400 0.066 0.000 3.467 44 K HA -0.217 4.102 4.320 -0.002 0.000 0.309 44 K C 1.103 177.686 176.600 -0.029 0.000 1.350 44 K CA 0.816 57.062 56.287 -0.068 0.000 0.934 44 K CB -1.362 30.978 32.500 -0.267 0.000 1.312 44 K HN 0.658 nan 8.250 nan 0.000 0.461 45 I N 2.092 122.667 120.570 0.008 0.000 2.756 45 I HA -0.187 3.983 4.170 -0.002 0.000 0.262 45 I C 2.198 178.308 176.117 -0.011 0.000 1.225 45 I CA 1.319 62.620 61.300 0.001 0.000 1.472 45 I CB 0.058 38.066 38.000 0.013 0.000 1.094 45 I HN 0.217 nan 8.210 nan 0.000 0.454 46 E N 0.021 120.216 120.200 -0.008 0.000 2.409 46 E HA -0.200 4.149 4.350 -0.002 0.000 0.198 46 E C 0.747 177.331 176.600 -0.028 0.000 1.024 46 E CA 0.876 57.264 56.400 -0.020 0.000 0.861 46 E CB -0.846 28.848 29.700 -0.010 0.000 0.788 46 E HN 0.680 nan 8.360 nan 0.000 0.521 47 N N 0.520 119.205 118.700 -0.025 0.000 2.398 47 N HA 0.149 4.888 4.740 -0.002 0.000 0.188 47 N C -0.058 175.437 175.510 -0.025 0.000 1.122 47 N CA -0.110 52.925 53.050 -0.026 0.000 0.866 47 N CB 0.356 38.826 38.487 -0.028 0.000 0.970 47 N HN 0.046 nan 8.380 nan 0.000 0.462 48 L N 0.151 121.356 121.223 -0.030 0.000 2.333 48 L HA 0.430 4.769 4.340 -0.002 0.000 0.269 48 L C 0.976 177.796 176.870 -0.083 0.000 1.010 48 L CA -0.829 53.996 54.840 -0.026 0.000 0.818 48 L CB 1.967 44.029 42.059 0.005 0.000 1.306 48 L HN -0.044 nan 8.230 nan 0.000 0.430 49 R N -0.475 119.946 120.500 -0.131 0.000 2.195 49 R HA 0.241 4.580 4.340 -0.002 0.000 0.197 49 R C -0.122 175.839 176.300 -0.564 0.000 0.990 49 R CA 0.403 56.292 56.100 -0.351 0.000 1.048 49 R CB 0.405 30.460 30.300 -0.409 0.000 0.997 49 R HN 0.507 nan 8.270 nan 0.000 0.502 50 H N 0.232 119.301 119.070 -0.001 0.000 2.679 50 H HA 0.490 5.045 4.556 -0.002 0.000 0.360 50 H C -0.030 175.360 175.328 0.103 0.000 1.105 50 H CA -0.722 55.324 56.048 -0.004 0.000 1.196 50 H CB 2.244 31.973 29.762 -0.055 0.000 1.636 50 H HN -0.018 nan 8.280 nan 0.000 0.531 51 I N -0.656 120.040 120.570 0.209 0.000 3.191 51 I HA 0.552 4.721 4.170 -0.002 0.000 0.313 51 I C -0.955 175.283 176.117 0.202 0.000 1.193 51 I CA -1.209 60.208 61.300 0.196 0.000 0.968 51 I CB 2.606 40.667 38.000 0.103 0.000 1.262 51 I HN 0.300 nan 8.210 nan 0.000 0.456 52 I N 2.944 123.629 120.570 0.192 0.000 2.412 52 I HA 0.525 4.694 4.170 -0.002 0.000 0.296 52 I C -0.707 175.493 176.117 0.139 0.000 0.987 52 I CA -1.086 60.323 61.300 0.181 0.000 1.180 52 I CB 2.007 40.116 38.000 0.182 0.000 1.340 52 I HN 0.265 nan 8.210 nan 0.000 0.455 53 V N 7.151 127.157 119.914 0.154 0.000 2.495 53 V HA 0.451 4.570 4.120 -0.002 0.000 0.298 53 V C -0.192 176.018 176.094 0.194 0.000 1.031 53 V CA -0.587 61.809 62.300 0.160 0.000 0.871 53 V CB 1.969 33.893 31.823 0.169 0.000 0.988 53 V HN 0.471 nan 8.190 nan 0.000 0.432 54 L N 6.099 127.420 121.223 0.163 0.000 2.305 54 L HA 0.640 4.979 4.340 -0.002 0.000 0.284 54 L C -0.800 176.198 176.870 0.214 0.000 1.013 54 L CA -0.576 54.346 54.840 0.136 0.000 0.819 54 L CB 1.302 43.410 42.059 0.082 0.000 1.227 54 L HN 0.809 nan 8.230 nan 0.000 0.417 55 Y N 1.105 121.481 120.300 0.126 0.000 2.634 55 Y HA 0.575 5.123 4.550 -0.002 0.000 0.340 55 Y C -0.829 175.229 175.900 0.264 0.000 1.058 55 Y CA -1.404 56.792 58.100 0.160 0.000 1.081 55 Y CB 1.229 39.761 38.460 0.121 0.000 1.295 55 Y HN 0.524 nan 8.280 nan 0.000 0.487 59 K N 0.992 121.368 120.400 -0.039 0.000 2.399 59 K HA 0.542 4.861 4.320 -0.002 0.000 0.204 59 K C 0.510 177.077 176.600 -0.054 0.000 1.023 59 K CA 0.009 56.284 56.287 -0.019 0.000 1.127 59 K CB 1.872 34.379 32.500 0.012 0.000 0.856 59 K HN 0.228 nan 8.250 nan 0.000 0.514 60 A N 1.252 124.001 122.820 -0.118 0.000 2.302 60 A HA 0.259 4.578 4.320 -0.002 0.000 0.285 60 A C 0.064 177.579 177.584 -0.114 0.000 1.105 60 A CA -0.331 51.631 52.037 -0.125 0.000 0.816 60 A CB 0.958 19.849 19.000 -0.182 0.000 1.067 60 A HN 0.122 nan 8.150 nan 0.000 0.489 61 S N 0.046 115.694 115.700 -0.086 0.000 2.531 61 S HA 0.201 4.670 4.470 -0.002 0.000 0.279 61 S C 0.811 175.364 174.600 -0.077 0.000 1.305 61 S CA -0.349 57.812 58.200 -0.065 0.000 1.058 61 S CB 0.079 63.247 63.200 -0.052 0.000 0.899 61 S HN 0.608 nan 8.310 nan 0.000 0.493 62 R N 2.047 122.517 120.500 -0.051 0.000 2.393 62 R HA 0.139 4.478 4.340 -0.002 0.000 0.244 62 R C -0.278 176.012 176.300 -0.017 0.000 0.920 62 R CA 0.399 56.478 56.100 -0.036 0.000 1.076 62 R CB 0.063 30.366 30.300 0.005 0.000 1.119 62 R HN 0.731 nan 8.270 nan 0.000 0.524 63 D N -0.281 120.103 120.400 -0.026 0.000 2.593 63 D HA 0.097 4.736 4.640 -0.002 0.000 0.241 63 D C -0.393 175.882 176.300 -0.041 0.000 1.257 63 D CA -0.367 53.620 54.000 -0.022 0.000 0.828 63 D CB 0.308 41.102 40.800 -0.010 0.000 1.049 63 D HN -0.175 nan 8.370 nan 0.000 0.490 64 K N 0.292 120.654 120.400 -0.063 0.000 2.323 64 K HA 0.348 4.667 4.320 -0.002 0.000 0.259 64 K C -0.370 176.152 176.600 -0.130 0.000 0.947 64 K CA -0.847 55.391 56.287 -0.083 0.000 0.819 64 K CB 2.196 34.648 32.500 -0.079 0.000 1.109 64 K HN -0.079 nan 8.250 nan 0.000 0.429 65 L N 1.938 123.075 121.223 -0.143 0.000 2.609 65 L HA 0.242 4.581 4.340 -0.002 0.000 0.230 65 L C 0.126 176.860 176.870 -0.227 0.000 1.087 65 L CA 0.777 55.481 54.840 -0.227 0.000 0.874 65 L CB 0.158 42.113 42.059 -0.173 0.000 1.114 65 L HN 0.453 nan 8.230 nan 0.000 0.488 66 R N -1.683 118.728 120.500 -0.148 0.000 2.795 66 R HA 0.779 5.119 4.340 -0.002 0.000 0.275 66 R C -1.583 174.659 176.300 -0.097 0.000 0.981 66 R CA -0.620 55.407 56.100 -0.120 0.000 0.917 66 R CB 3.212 33.460 30.300 -0.086 0.000 1.202 66 R HN -0.215 nan 8.270 nan 0.000 0.469 67 V N 1.129 120.993 119.914 -0.083 0.000 3.242 67 V HA 0.445 4.564 4.120 -0.002 0.000 0.298 67 V C -1.671 174.391 176.094 -0.054 0.000 1.352 67 V CA -0.658 61.601 62.300 -0.067 0.000 1.052 67 V CB 2.798 34.578 31.823 -0.072 0.000 1.101 67 V HN 0.445 nan 8.190 nan 0.000 0.446 68 V N 5.154 125.039 119.914 -0.047 0.000 2.326 68 V HA 0.453 4.572 4.120 -0.002 0.000 0.281 68 V C -2.280 173.790 176.094 -0.041 0.000 1.015 68 V CA -1.481 60.794 62.300 -0.041 0.000 0.823 68 V CB 1.185 32.986 31.823 -0.036 0.000 1.009 68 V HN 0.854 nan 8.190 nan 0.000 0.436 69 P HA 0.147 nan 4.420 nan 0.000 0.269 69 P C -1.901 175.373 177.300 -0.044 0.000 1.217 69 P CA -0.836 62.239 63.100 -0.042 0.000 0.783 69 P CB 0.201 31.878 31.700 -0.038 0.000 0.898 70 P HA -0.161 nan 4.420 nan 0.000 0.213 70 P C 0.943 178.213 177.300 -0.049 0.000 1.176 70 P CA 1.923 64.991 63.100 -0.053 0.000 0.919 70 P CB -0.332 31.328 31.700 -0.066 0.000 0.791 71 G N -0.448 108.320 108.800 -0.053 0.000 3.581 71 G HA2 0.138 4.097 3.960 -0.002 0.000 0.255 71 G HA3 0.138 4.097 3.960 -0.002 0.000 0.255 71 G C -0.290 174.587 174.900 -0.038 0.000 1.121 71 G CA 0.021 45.093 45.100 -0.047 0.000 1.739 71 G HN 0.253 nan 8.290 nan 0.000 0.646 72 E N -0.847 119.333 120.200 -0.035 0.000 2.392 72 E HA 0.405 4.754 4.350 -0.002 0.000 0.279 72 E C 0.144 176.727 176.600 -0.028 0.000 0.964 72 E CA -0.648 55.734 56.400 -0.030 0.000 0.777 72 E CB 1.610 31.292 29.700 -0.030 0.000 1.249 72 E HN -0.038 nan 8.360 nan 0.000 0.449 73 T N 1.472 116.012 114.554 -0.024 0.000 3.056 73 T HA 0.182 4.531 4.350 -0.002 0.000 0.241 73 T C -0.218 174.468 174.700 -0.023 0.000 1.006 73 T CA 0.423 62.509 62.100 -0.023 0.000 1.115 73 T CB 0.139 68.995 68.868 -0.020 0.000 0.939 73 T HN 0.434 nan 8.240 nan 0.000 0.462 74 E N 2.295 122.482 120.200 -0.022 0.000 2.313 74 E HA 0.278 4.627 4.350 -0.002 0.000 0.272 74 E C -0.234 176.351 176.600 -0.025 0.000 1.038 74 E CA -0.423 55.965 56.400 -0.021 0.000 0.863 74 E CB 1.046 30.735 29.700 -0.018 0.000 1.060 74 E HN 0.622 nan 8.360 nan 0.000 0.402 75 E N 2.873 123.056 120.200 -0.028 0.000 2.313 75 E HA 0.389 4.738 4.350 -0.002 0.000 0.272 75 E C -0.361 176.218 176.600 -0.035 0.000 1.038 75 E CA -0.761 55.618 56.400 -0.034 0.000 0.863 75 E CB 1.188 30.865 29.700 -0.038 0.000 1.060 75 E HN 0.440 nan 8.360 nan 0.000 0.402 76 R N 0.642 121.116 120.500 -0.042 0.000 2.855 76 R HA 0.586 4.925 4.340 -0.002 0.000 0.266 76 R C -0.121 176.139 176.300 -0.067 0.000 1.034 76 R CA -0.979 55.096 56.100 -0.041 0.000 0.944 76 R CB 0.896 31.180 30.300 -0.027 0.000 1.219 76 R HN 0.560 nan 8.270 nan 0.000 0.474 77 G N 0.013 108.772 108.800 -0.069 0.000 2.491 77 G HA2 0.233 4.192 3.960 -0.002 0.000 0.238 77 G HA3 0.233 4.192 3.960 -0.002 0.000 0.238 77 G C 1.069 175.870 174.900 -0.166 0.000 1.277 77 G CA -0.279 44.738 45.100 -0.139 0.000 0.851 77 G HN 0.618 nan 8.290 nan 0.000 0.573 78 V N 0.014 119.738 119.914 -0.318 0.000 2.720 78 V HA -0.082 4.037 4.120 -0.002 0.000 0.256 78 V C 1.908 177.937 176.094 -0.108 0.000 1.082 78 V CA 1.163 63.309 62.300 -0.256 0.000 1.101 78 V CB -0.909 30.710 31.823 -0.339 0.000 0.693 78 V HN 0.488 nan 8.190 nan 0.000 0.479 79 F N 2.461 122.403 119.950 -0.015 0.000 2.802 79 F HA 0.176 4.703 4.527 -0.001 0.000 0.300 79 F C 2.080 177.874 175.800 -0.010 0.000 1.168 79 F CA 0.795 58.789 58.000 -0.011 0.000 1.433 79 F CB -1.305 37.691 39.000 -0.007 0.000 1.115 79 F HN 0.459 nan 8.300 nan 0.000 0.582 80 T N -4.157 110.470 114.554 0.121 0.000 3.084 80 T HA 0.246 4.595 4.350 -0.002 0.000 0.270 80 T C 0.620 175.342 174.700 0.038 0.000 1.008 80 T CA 0.391 62.533 62.100 0.071 0.000 0.900 80 T CB -0.369 68.525 68.868 0.042 0.000 1.084 80 T HN 0.165 nan 8.240 nan 0.000 0.538 81 T N -0.936 113.639 114.554 0.034 0.000 2.693 81 T HA 0.632 4.981 4.350 -0.002 0.000 0.278 81 T C -0.028 174.684 174.700 0.020 0.000 0.994 81 T CA -1.011 61.096 62.100 0.012 0.000 1.033 81 T CB 1.869 70.727 68.868 -0.016 0.000 1.342 81 T HN -0.099 nan 8.240 nan 0.000 0.538 82 R N 0.019 120.522 120.500 0.005 0.000 2.565 82 R HA 0.399 4.738 4.340 -0.002 0.000 0.347 82 R C 0.272 176.564 176.300 -0.013 0.000 1.010 82 R CA -0.330 55.773 56.100 0.006 0.000 1.126 82 R CB 0.029 30.337 30.300 0.015 0.000 1.331 82 R HN 0.618 nan 8.270 nan 0.000 0.552 83 S N 2.619 118.304 115.700 -0.026 0.000 2.558 83 S HA 0.028 4.497 4.470 -0.002 0.000 0.287 83 S C -1.374 173.192 174.600 -0.057 0.000 1.321 83 S CA -0.576 57.598 58.200 -0.043 0.000 1.048 83 S CB 0.804 63.971 63.200 -0.055 0.000 0.844 83 S HN 0.039 nan 8.310 nan 0.000 0.512 84 P HA 0.007 nan 4.420 nan 0.000 0.216 84 P C 0.020 177.250 177.300 -0.117 0.000 1.153 84 P CA 0.652 63.696 63.100 -0.093 0.000 0.848 84 P CB 0.108 31.763 31.700 -0.075 0.000 0.787 85 S N 1.479 117.119 115.700 -0.099 0.000 2.498 85 S HA 0.269 4.738 4.470 -0.002 0.000 0.281 85 S C 0.420 174.957 174.600 -0.105 0.000 1.265 85 S CA -0.040 58.097 58.200 -0.104 0.000 1.071 85 S CB -0.456 62.692 63.200 -0.088 0.000 0.894 85 S HN 0.176 nan 8.310 nan 0.000 0.491 86 R N 2.276 122.716 120.500 -0.099 0.000 2.765 86 R HA 0.288 4.627 4.340 -0.002 0.000 0.277 86 R C -3.254 173.035 176.300 -0.019 0.000 1.028 86 R CA -1.640 54.421 56.100 -0.065 0.000 0.860 86 R CB -0.164 30.133 30.300 -0.005 0.000 1.270 86 R HN 0.141 nan 8.270 nan 0.000 0.484 87 P HA -0.153 nan 4.420 nan 0.000 0.216 87 P C -0.593 176.772 177.300 0.108 0.000 1.154 87 P CA 1.444 64.600 63.100 0.094 0.000 0.865 87 P CB 0.002 31.802 31.700 0.166 0.000 0.789 88 N N -1.400 117.372 118.700 0.121 0.000 2.696 88 N HA 0.221 4.960 4.740 -0.002 0.000 0.246 88 N C -2.709 172.782 175.510 -0.031 0.000 1.057 88 N CA -1.458 51.701 53.050 0.182 0.000 0.867 88 N CB 0.960 39.612 38.487 0.274 0.000 1.141 88 N HN -0.051 nan 8.380 nan 0.000 0.517 89 P HA 0.036 nan 4.420 nan 0.000 0.235 89 P C -0.663 176.312 177.300 -0.540 0.000 1.670 89 P CA 0.419 63.183 63.100 -0.560 0.000 1.017 89 P CB -0.214 31.023 31.700 -0.772 0.000 1.945 90 I N 0.849 121.316 120.570 -0.172 0.000 2.312 90 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 90 I C 1.260 177.227 176.117 -0.249 0.000 1.031 90 I CA -0.342 60.922 61.300 -0.059 0.000 1.293 90 I CB 1.176 39.240 38.000 0.107 0.000 1.403 90 I HN 0.128 nan 8.210 nan 0.000 0.484 91 G N 6.771 115.213 108.800 -0.596 0.000 2.370 91 G HA2 0.458 4.417 3.960 -0.002 0.000 0.272 91 G HA3 0.458 4.417 3.960 -0.002 0.000 0.272 91 G C -0.985 173.683 174.900 -0.386 0.000 1.208 91 G CA -0.343 44.290 45.100 -0.779 0.000 0.856 91 G HN 0.432 nan 8.290 nan 0.000 0.500 92 L N 3.041 124.200 121.223 -0.108 0.000 2.319 92 L HA 0.668 5.007 4.340 -0.002 0.000 0.281 92 L C -0.718 176.225 176.870 0.122 0.000 1.005 92 L CA -0.705 54.155 54.840 0.034 0.000 0.828 92 L CB 1.110 43.187 42.059 0.030 0.000 1.227 92 L HN 0.453 nan 8.230 nan 0.000 0.415 93 C N 4.267 123.678 119.300 0.185 0.000 2.431 93 C HA 0.596 5.055 4.460 -0.002 0.000 0.321 93 C C -0.205 174.902 174.990 0.195 0.000 1.202 93 C CA -1.117 58.024 59.018 0.205 0.000 1.398 93 C CB 1.690 29.593 27.740 0.271 0.000 2.047 93 C HN 0.565 nan 8.230 nan 0.000 0.465 94 V N 4.617 124.638 119.914 0.178 0.000 2.461 94 V HA 0.535 4.654 4.120 -0.002 0.000 0.275 94 V C 0.313 176.598 176.094 0.318 0.000 1.047 94 V CA 0.062 62.467 62.300 0.176 0.000 0.955 94 V CB 1.069 32.910 31.823 0.030 0.000 0.988 94 V HN 0.773 nan 8.190 nan 0.000 0.471 95 V N 2.149 122.216 119.914 0.255 0.000 3.074 95 V HA 0.725 4.844 4.120 -0.002 0.000 0.314 95 V C -0.522 175.544 176.094 -0.047 0.000 1.117 95 V CA -0.944 61.464 62.300 0.180 0.000 1.014 95 V CB 2.089 33.955 31.823 0.071 0.000 1.057 95 V HN 0.848 nan 8.190 nan 0.000 0.438 96 E N 1.512 121.400 120.200 -0.520 0.000 2.133 96 E HA 0.522 4.871 4.350 -0.002 0.000 0.274 96 E C -0.922 175.423 176.600 -0.424 0.000 0.930 96 E CA -0.814 55.218 56.400 -0.615 0.000 0.770 96 E CB 1.484 30.496 29.700 -1.147 0.000 1.104 96 E HN 0.746 nan 8.360 nan 0.000 0.403 97 I N 6.694 127.071 120.570 -0.321 0.000 2.436 97 I HA -0.007 4.162 4.170 -0.002 0.000 0.289 97 I C 0.964 176.950 176.117 -0.219 0.000 1.083 97 I CA 0.066 61.235 61.300 -0.219 0.000 1.372 97 I CB 0.594 38.500 38.000 -0.156 0.000 1.408 97 I HN 0.692 nan 8.210 nan 0.000 0.516 98 L N 4.983 126.096 121.223 -0.183 0.000 2.316 98 L HA 0.268 4.607 4.340 -0.002 0.000 0.207 98 L C 0.804 177.609 176.870 -0.108 0.000 1.070 98 L CA 0.631 55.380 54.840 -0.152 0.000 0.820 98 L CB 0.117 42.090 42.059 -0.142 0.000 0.992 98 L HN 0.629 nan 8.230 nan 0.000 0.466 99 E N -0.485 119.659 120.200 -0.095 0.000 2.372 99 E HA 0.438 4.787 4.350 -0.002 0.000 0.279 99 E C -1.756 174.809 176.600 -0.059 0.000 0.946 99 E CA -0.437 55.921 56.400 -0.070 0.000 0.769 99 E CB 2.894 32.558 29.700 -0.060 0.000 1.230 99 E HN -0.264 nan 8.360 nan 0.000 0.442 100 V N 3.574 123.461 119.914 -0.045 0.000 2.447 100 V HA 0.196 4.315 4.120 -0.002 0.000 0.292 100 V C 0.271 176.351 176.094 -0.023 0.000 1.021 100 V CA -0.594 61.687 62.300 -0.033 0.000 0.850 100 V CB 1.265 33.072 31.823 -0.026 0.000 1.005 100 V HN 0.806 nan 8.190 nan 0.000 0.426 101 E N 5.069 125.257 120.200 -0.020 0.000 2.551 101 E HA 0.234 4.583 4.350 -0.002 0.000 0.286 101 E C 1.707 178.304 176.600 -0.006 0.000 0.719 101 E CA 0.754 57.146 56.400 -0.014 0.000 1.509 101 E CB 0.240 29.931 29.700 -0.016 0.000 1.531 101 E HN 0.461 nan 8.360 nan 0.000 0.526 102 R N -0.943 119.555 120.500 -0.003 0.000 2.013 102 R HA 0.220 4.559 4.340 -0.002 0.000 0.198 102 R C 0.639 176.944 176.300 0.008 0.000 1.407 102 R CA 0.570 56.672 56.100 0.004 0.000 1.140 102 R CB -0.091 30.212 30.300 0.005 0.000 1.011 102 R HN 0.249 nan 8.270 nan 0.000 0.472 103 N N 0.807 119.512 118.700 0.008 0.000 2.200 103 N HA 0.150 4.889 4.740 -0.002 0.000 0.224 103 N C -0.720 174.783 175.510 -0.011 0.000 1.179 103 N CA 0.074 53.130 53.050 0.010 0.000 0.877 103 N CB 1.230 39.733 38.487 0.028 0.000 1.072 103 N HN 0.106 nan 8.380 nan 0.000 0.519 104 R N 0.301 120.792 120.500 -0.016 0.000 2.599 104 R HA 0.605 4.944 4.340 -0.002 0.000 0.295 104 R C -0.681 175.598 176.300 -0.035 0.000 0.963 104 R CA -0.486 55.596 56.100 -0.031 0.000 0.883 104 R CB 2.040 32.323 30.300 -0.028 0.000 1.171 104 R HN -0.084 nan 8.270 nan 0.000 0.450 105 L N 2.287 123.482 121.223 -0.046 0.000 2.385 105 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 105 L C -0.468 176.363 176.870 -0.065 0.000 0.990 105 L CA -0.903 53.906 54.840 -0.052 0.000 0.821 105 L CB 2.089 44.119 42.059 -0.048 0.000 1.279 105 L HN 0.382 nan 8.230 nan 0.000 0.412 106 K N 3.244 123.601 120.400 -0.073 0.000 2.240 106 K HA 0.650 4.969 4.320 -0.002 0.000 0.271 106 K C -0.611 175.926 176.600 -0.106 0.000 1.018 106 K CA -0.487 55.750 56.287 -0.084 0.000 0.874 106 K CB 2.088 34.541 32.500 -0.078 0.000 1.098 106 K HN 0.476 nan 8.250 nan 0.000 0.458 107 V N 0.163 120.010 119.914 -0.113 0.000 3.156 107 V HA 0.688 4.807 4.120 -0.002 0.000 0.311 107 V C -0.922 175.076 176.094 -0.160 0.000 1.208 107 V CA -1.294 60.914 62.300 -0.153 0.000 1.063 107 V CB 1.947 33.700 31.823 -0.118 0.000 1.098 107 V HN 0.906 nan 8.190 nan 0.000 0.452 108 R N -1.191 119.151 120.500 -0.263 0.000 2.867 108 R HA 0.634 4.973 4.340 -0.002 0.000 0.268 108 R C -0.927 175.283 176.300 -0.151 0.000 1.014 108 R CA -0.358 55.608 56.100 -0.224 0.000 0.946 108 R CB 1.122 31.213 30.300 -0.348 0.000 1.208 108 R HN 0.952 nan 8.270 nan 0.000 0.477 109 W N -0.927 120.406 121.300 0.056 0.000 1.432 109 W HA -0.175 4.484 4.660 -0.002 0.000 0.247 109 W C -0.690 175.876 176.519 0.079 0.000 1.009 109 W CA -0.619 56.755 57.345 0.048 0.000 0.410 109 W CB -1.970 27.491 29.460 0.001 0.000 2.021 109 W HN 0.513 nan 8.180 nan 0.000 1.167 110 L N 3.038 124.426 121.223 0.275 0.000 2.350 110 L HA 0.423 4.762 4.340 -0.002 0.000 0.275 110 L C 1.062 178.093 176.870 0.268 0.000 1.099 110 L CA 0.702 55.666 54.840 0.207 0.000 0.808 110 L CB 0.700 42.812 42.059 0.089 0.000 1.149 110 L HN 0.082 nan 8.230 nan 0.000 0.442 111 D N 2.602 123.120 120.400 0.197 0.000 2.696 111 D HA 0.352 4.991 4.640 -0.002 0.000 0.269 111 D C -0.155 176.209 176.300 0.108 0.000 1.319 111 D CA -0.213 53.870 54.000 0.139 0.000 0.826 111 D CB 0.280 41.116 40.800 0.060 0.000 1.086 111 D HN 0.523 nan 8.370 nan 0.000 0.481 112 A N 0.742 123.516 122.820 -0.076 0.000 2.354 112 A HA 0.512 4.831 4.320 -0.002 0.000 0.269 112 A C 0.370 177.982 177.584 0.047 0.000 1.109 112 A CA -0.627 51.202 52.037 -0.348 0.000 0.800 112 A CB 0.391 18.743 19.000 -1.080 0.000 1.045 112 A HN 0.373 nan 8.150 nan 0.000 0.489 113 L N 1.140 122.414 121.223 0.086 0.000 2.483 113 L HA 0.045 4.384 4.340 -0.002 0.000 0.275 113 L C 0.581 177.489 176.870 0.063 0.000 1.220 113 L CA -0.296 54.625 54.840 0.136 0.000 0.833 113 L CB 0.240 42.366 42.059 0.112 0.000 1.102 113 L HN 0.799 nan 8.230 nan 0.000 0.490 114 D N 0.911 121.344 120.400 0.055 0.000 2.493 114 D HA 0.251 4.890 4.640 -0.002 0.000 0.240 114 D C 0.944 177.256 176.300 0.021 0.000 1.142 114 D CA 1.460 55.459 54.000 -0.000 0.000 0.872 114 D CB 0.701 41.494 40.800 -0.012 0.000 1.173 114 D HN 0.699 nan 8.370 nan 0.000 0.467 115 G N 2.341 111.148 108.800 0.011 0.000 2.159 115 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.256 115 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.256 115 G C 0.379 175.323 174.900 0.073 0.000 0.977 115 G CA 0.293 45.418 45.100 0.043 0.000 0.652 115 G HN 0.606 nan 8.290 nan 0.000 0.531 116 S N 1.892 117.629 115.700 0.061 0.000 2.562 116 S HA 0.470 4.939 4.470 -0.002 0.000 0.281 116 S C -1.971 172.718 174.600 0.147 0.000 1.333 116 S CA -0.530 57.747 58.200 0.127 0.000 1.052 116 S CB 1.312 64.577 63.200 0.109 0.000 0.884 116 S HN 0.272 nan 8.310 nan 0.000 0.506 117 P HA 0.244 nan 4.420 nan 0.000 0.275 117 P C -0.989 176.438 177.300 0.213 0.000 1.227 117 P CA -0.405 62.821 63.100 0.210 0.000 0.781 117 P CB 0.473 32.322 31.700 0.248 0.000 0.906 118 V N 4.901 124.873 119.914 0.097 0.000 2.481 118 V HA 0.143 4.262 4.120 -0.002 0.000 0.286 118 V C 1.241 177.366 176.094 0.051 0.000 1.042 118 V CA -0.031 62.320 62.300 0.085 0.000 0.928 118 V CB 1.235 33.041 31.823 -0.027 0.000 0.986 118 V HN 0.507 nan 8.190 nan 0.000 0.462 119 I N 1.790 122.408 120.570 0.080 0.000 3.300 119 I HA 0.318 4.487 4.170 -0.002 0.000 0.279 119 I C 0.478 176.579 176.117 -0.027 0.000 1.172 119 I CA 0.936 62.245 61.300 0.016 0.000 1.431 119 I CB 0.112 38.147 38.000 0.060 0.000 1.240 119 I HN 0.733 nan 8.210 nan 0.000 0.453 120 D N -0.699 119.708 120.400 0.012 0.000 2.653 120 D HA 0.546 5.185 4.640 -0.002 0.000 0.258 120 D C -1.382 174.935 176.300 0.029 0.000 1.252 120 D CA -0.285 53.714 54.000 -0.002 0.000 0.777 120 D CB 2.174 42.977 40.800 0.005 0.000 1.339 120 D HN -0.097 nan 8.370 nan 0.000 0.422 121 I N 1.365 121.948 120.570 0.022 0.000 2.607 121 I HA 0.395 4.564 4.170 -0.002 0.000 0.290 121 I C -0.579 175.565 176.117 0.044 0.000 1.129 121 I CA -0.689 60.636 61.300 0.042 0.000 1.042 121 I CB 2.039 40.057 38.000 0.030 0.000 1.242 121 I HN 0.145 nan 8.210 nan 0.000 0.421 122 K N 4.486 124.924 120.400 0.063 0.000 2.443 122 K HA 0.470 4.789 4.320 -0.002 0.000 0.251 122 K C -1.020 175.630 176.600 0.083 0.000 0.972 122 K CA -1.135 55.188 56.287 0.060 0.000 0.833 122 K CB 2.902 35.435 32.500 0.055 0.000 1.317 122 K HN 0.520 nan 8.250 nan 0.000 0.441 123 K N 1.008 121.449 120.400 0.067 0.000 2.326 123 K HA 0.078 4.397 4.320 -0.002 0.000 0.275 123 K C -0.831 175.842 176.600 0.122 0.000 1.018 123 K CA -0.346 55.995 56.287 0.090 0.000 0.962 123 K CB 0.475 33.006 32.500 0.051 0.000 0.953 123 K HN 0.516 nan 8.250 nan 0.000 0.475 124 Y N 1.844 122.188 120.300 0.073 0.000 2.319 124 Y HA 0.188 4.737 4.550 -0.001 0.000 0.328 124 Y C -0.625 175.312 175.900 0.062 0.000 1.133 124 Y CA 0.145 58.293 58.100 0.080 0.000 1.265 124 Y CB 1.279 39.819 38.460 0.132 0.000 1.218 124 Y HN 0.723 nan 8.280 nan 0.000 0.508 125 S N 8.036 123.287 115.700 -0.747 0.000 2.789 125 S HA 0.378 4.847 4.470 -0.002 0.000 0.286 125 S C -2.141 172.067 174.600 -0.654 0.000 1.153 125 S CA -1.537 56.356 58.200 -0.511 0.000 1.084 125 S CB 1.177 64.239 63.200 -0.232 0.000 1.036 125 S HN 0.592 nan 8.310 nan 0.000 0.484 126 P HA -0.236 nan 4.420 nan 0.000 0.217 126 P C 1.307 178.512 177.300 -0.158 0.000 1.162 126 P CA 1.749 64.695 63.100 -0.257 0.000 0.901 126 P CB 0.025 31.704 31.700 -0.036 0.000 0.793 127 E N -0.127 120.001 120.200 -0.121 0.000 2.209 127 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 127 E C 1.816 178.366 176.600 -0.082 0.000 0.993 127 E CA 1.419 57.773 56.400 -0.078 0.000 0.819 127 E CB -0.933 28.732 29.700 -0.057 0.000 0.745 127 E HN 0.393 nan 8.360 nan 0.000 0.477 128 I N -2.527 117.971 120.570 -0.120 0.000 4.032 128 I HA 0.156 4.325 4.170 -0.002 0.000 0.313 128 I C 1.023 177.084 176.117 -0.093 0.000 1.272 128 I CA -0.013 61.231 61.300 -0.093 0.000 1.307 128 I CB 0.338 38.288 38.000 -0.084 0.000 1.155 128 I HN -0.239 nan 8.210 nan 0.000 0.431 129 D N 1.045 121.353 120.400 -0.152 0.000 2.348 129 D HA 0.109 4.748 4.640 -0.002 0.000 0.211 129 D C 0.357 176.647 176.300 -0.017 0.000 0.998 129 D CA 0.440 54.387 54.000 -0.088 0.000 0.873 129 D CB 0.619 41.337 40.800 -0.137 0.000 0.925 129 D HN 0.287 nan 8.370 nan 0.000 0.524 130 C N 1.128 120.407 119.300 -0.035 0.000 2.455 130 C HA 0.502 4.961 4.460 -0.002 0.000 0.320 130 C C -0.349 174.638 174.990 -0.006 0.000 1.226 130 C CA -0.558 58.465 59.018 0.008 0.000 1.569 130 C CB 0.928 28.693 27.740 0.041 0.000 2.200 130 C HN -0.114 nan 8.230 nan 0.000 0.491 131 V N 5.841 125.755 119.914 0.001 0.000 2.383 131 V HA 0.271 4.390 4.120 -0.002 0.000 0.275 131 V C 0.235 176.328 176.094 -0.002 0.000 1.036 131 V CA -0.201 62.097 62.300 -0.003 0.000 0.889 131 V CB 1.209 33.031 31.823 -0.002 0.000 0.985 131 V HN 0.858 nan 8.190 nan 0.000 0.459 132 N N 5.227 123.925 118.700 -0.004 0.000 2.482 132 N HA 0.202 4.941 4.740 -0.002 0.000 0.242 132 N C -0.139 175.370 175.510 -0.002 0.000 1.100 132 N CA -0.037 53.011 53.050 -0.002 0.000 0.946 132 N CB 0.320 38.806 38.487 -0.003 0.000 1.227 132 N HN 0.644 nan 8.380 nan 0.000 0.508 133 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 133 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 133 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 133 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481