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 1onl_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIPKDRFYTK THEWALPEGD TVLVGITDYA QDALGDVVYV ELPEVGRVVE DATA SEQUENCE KGEAVAVVES VKTASDIYAP VAGEIVEVNL ALEKTPELVN QDPYGEGWIF DATA SEQUENCE RLKPRDMGDL DELLDAGGYQ EVLESEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.353 176.300 0.089 0.000 2.045 2 D CA 0.000 54.048 54.000 0.081 0.000 0.868 2 D CB 0.000 40.839 40.800 0.064 0.000 0.688 3 I N 0.953 121.492 120.570 -0.051 0.000 2.603 3 I HA 0.186 4.356 4.170 0.000 0.000 0.276 3 I C -2.440 173.547 176.117 -0.216 0.000 1.133 3 I CA -1.569 59.652 61.300 -0.131 0.000 1.070 3 I CB 2.075 40.024 38.000 -0.086 0.000 1.215 3 I HN 0.085 nan 8.210 nan 0.000 0.487 4 P HA 0.007 nan 4.420 nan 0.000 0.265 4 P C -0.480 176.738 177.300 -0.138 0.000 1.187 4 P CA -0.128 62.791 63.100 -0.302 0.000 0.766 4 P CB 0.860 32.270 31.700 -0.484 0.000 0.820 5 K N 1.541 121.869 120.400 -0.120 0.000 2.811 5 K HA 0.106 4.426 4.320 0.000 0.000 0.217 5 K C 0.277 176.807 176.600 -0.115 0.000 1.115 5 K CA 0.163 56.400 56.287 -0.084 0.000 1.179 5 K CB -0.247 32.203 32.500 -0.084 0.000 0.994 5 K HN 0.424 nan 8.250 nan 0.000 0.464 6 D N -0.570 119.743 120.400 -0.145 0.000 2.469 6 D HA 0.004 4.644 4.640 0.000 0.000 0.215 6 D C 0.260 176.448 176.300 -0.187 0.000 1.154 6 D CA -0.316 53.588 54.000 -0.160 0.000 0.832 6 D CB 0.333 41.042 40.800 -0.152 0.000 1.008 6 D HN 0.195 nan 8.370 nan 0.000 0.506 7 R N -1.430 118.942 120.500 -0.213 0.000 2.831 7 R HA 0.600 4.940 4.340 0.000 0.000 0.266 7 R C -1.255 174.855 176.300 -0.317 0.000 1.051 7 R CA -0.864 55.100 56.100 -0.226 0.000 0.943 7 R CB 0.476 30.646 30.300 -0.217 0.000 1.228 7 R HN -0.162 nan 8.270 nan 0.000 0.467 8 F N -0.245 119.640 119.950 -0.108 0.000 2.408 8 F HA 0.514 5.041 4.527 0.000 0.000 0.325 8 F C -0.362 175.282 175.800 -0.260 0.000 1.082 8 F CA -0.231 57.745 58.000 -0.040 0.000 1.032 8 F CB 1.144 40.146 39.000 0.003 0.000 1.259 8 F HN 0.305 nan 8.300 nan 0.000 0.503 9 Y N -0.720 119.725 120.300 0.242 0.000 2.553 9 Y HA 0.480 5.030 4.550 0.000 0.000 0.347 9 Y C -0.157 175.776 175.900 0.054 0.000 1.019 9 Y CA -0.939 57.198 58.100 0.061 0.000 1.032 9 Y CB 2.284 40.683 38.460 -0.103 0.000 1.284 9 Y HN 0.373 nan 8.280 nan 0.000 0.466 10 T N 1.228 115.854 114.554 0.120 0.000 2.918 10 T HA 0.222 4.572 4.350 0.000 0.000 0.286 10 T C 0.726 175.462 174.700 0.059 0.000 1.026 10 T CA -1.085 61.061 62.100 0.078 0.000 1.031 10 T CB 1.281 70.172 68.868 0.040 0.000 1.046 10 T HN 0.703 nan 8.240 nan 0.000 0.479 11 K N -0.051 120.370 120.400 0.035 0.000 2.504 11 K HA -0.038 4.282 4.320 0.000 0.000 0.195 11 K C 1.346 177.812 176.600 -0.224 0.000 1.036 11 K CA 0.931 57.206 56.287 -0.020 0.000 0.984 11 K CB -0.278 32.217 32.500 -0.007 0.000 0.788 11 K HN 0.581 nan 8.250 nan 0.000 0.488 12 T N -1.468 113.002 114.554 -0.139 0.000 3.235 12 T HA 0.058 4.408 4.350 0.000 0.000 0.251 12 T C -0.259 174.442 174.700 0.002 0.000 1.060 12 T CA -0.584 61.461 62.100 -0.092 0.000 0.949 12 T CB -0.564 68.329 68.868 0.041 0.000 1.020 12 T HN 0.402 nan 8.240 nan 0.000 0.564 13 H N 0.015 119.241 119.070 0.261 0.000 2.826 13 H HA -0.102 4.454 4.556 0.000 0.000 0.306 13 H C -0.418 174.996 175.328 0.143 0.000 1.235 13 H CA 0.996 57.208 56.048 0.273 0.000 1.150 13 H CB -2.141 27.872 29.762 0.418 0.000 1.409 13 H HN 0.689 nan 8.280 nan 0.000 0.420 14 E N 0.344 120.602 120.200 0.096 0.000 2.277 14 E HA 0.435 4.786 4.350 0.000 0.000 0.266 14 E C 0.292 176.857 176.600 -0.057 0.000 0.901 14 E CA -0.957 55.427 56.400 -0.028 0.000 0.782 14 E CB 2.067 31.736 29.700 -0.051 0.000 1.228 14 E HN 0.349 nan 8.360 nan 0.000 0.424 15 W N 0.396 121.601 121.300 -0.159 0.000 2.736 15 W HA 0.790 5.451 4.660 0.000 0.000 0.335 15 W C -1.427 174.956 176.519 -0.226 0.000 1.059 15 W CA -1.258 55.870 57.345 -0.363 0.000 1.226 15 W CB 0.978 30.159 29.460 -0.466 0.000 1.416 15 W HN 0.507 nan 8.180 nan 0.000 0.505 16 A N 5.207 128.118 122.820 0.150 0.000 2.310 16 A HA 0.529 4.850 4.320 0.000 0.000 0.304 16 A C -1.456 176.301 177.584 0.289 0.000 1.231 16 A CA -0.788 51.338 52.037 0.148 0.000 0.799 16 A CB 1.012 20.056 19.000 0.073 0.000 1.162 16 A HN 0.779 nan 8.150 nan 0.000 0.486 17 L N 4.783 126.213 121.223 0.345 0.000 2.261 17 L HA 0.350 4.690 4.340 0.000 0.000 0.289 17 L C -2.371 174.573 176.870 0.123 0.000 1.059 17 L CA -2.118 52.843 54.840 0.202 0.000 0.816 17 L CB 1.693 43.870 42.059 0.196 0.000 1.191 17 L HN 0.402 nan 8.230 nan 0.000 0.431 18 P HA 0.092 nan 4.420 nan 0.000 0.268 18 P C -1.220 176.103 177.300 0.039 0.000 1.204 18 P CA 0.225 63.389 63.100 0.108 0.000 0.768 18 P CB 0.468 32.267 31.700 0.164 0.000 0.842 19 E N 2.199 122.411 120.200 0.019 0.000 2.551 19 E HA 0.387 4.737 4.350 0.000 0.000 0.321 19 E C 0.470 177.065 176.600 -0.008 0.000 0.975 19 E CA -0.257 56.138 56.400 -0.009 0.000 0.784 19 E CB 0.653 30.331 29.700 -0.038 0.000 1.493 19 E HN 0.630 nan 8.360 nan 0.000 0.385 20 G N 3.737 112.535 108.800 -0.003 0.000 2.596 20 G HA2 -0.373 3.587 3.960 0.000 0.000 0.304 20 G HA3 -0.373 3.587 3.960 0.000 0.000 0.304 20 G C 0.398 175.300 174.900 0.002 0.000 1.189 20 G CA 0.581 45.680 45.100 -0.002 0.000 0.986 20 G HN 0.690 nan 8.290 nan 0.000 0.548 21 D N 1.566 121.965 120.400 -0.002 0.000 2.525 21 D HA 0.345 4.986 4.640 0.000 0.000 0.229 21 D C 0.951 177.250 176.300 -0.001 0.000 1.202 21 D CA 1.230 55.230 54.000 -0.001 0.000 0.828 21 D CB -0.313 40.486 40.800 -0.001 0.000 1.008 21 D HN 1.021 nan 8.370 nan 0.000 0.493 22 T N -2.782 111.771 114.554 -0.003 0.000 2.716 22 T HA 0.661 5.012 4.350 0.000 0.000 0.286 22 T C -0.497 174.201 174.700 -0.004 0.000 1.052 22 T CA -0.668 61.430 62.100 -0.004 0.000 1.024 22 T CB 1.832 70.693 68.868 -0.011 0.000 1.349 22 T HN 0.227 nan 8.240 nan 0.000 0.525 23 V N -1.064 118.843 119.914 -0.012 0.000 2.752 23 V HA 0.630 4.751 4.120 0.000 0.000 0.302 23 V C -0.792 175.261 176.094 -0.068 0.000 1.133 23 V CA -1.148 61.145 62.300 -0.011 0.000 0.919 23 V CB 1.055 32.877 31.823 -0.001 0.000 1.026 23 V HN 1.054 nan 8.190 nan 0.000 0.429 24 L N 3.878 125.074 121.223 -0.044 0.000 2.417 24 L HA 0.704 5.044 4.340 0.000 0.000 0.268 24 L C -0.364 176.329 176.870 -0.294 0.000 1.158 24 L CA -0.440 54.333 54.840 -0.110 0.000 0.819 24 L CB 1.690 43.766 42.059 0.028 0.000 1.112 24 L HN 0.629 nan 8.230 nan 0.000 0.458 25 V N 1.611 121.120 119.914 -0.675 0.000 2.709 25 V HA 0.866 4.986 4.120 0.000 0.000 0.308 25 V C 0.235 175.522 176.094 -1.345 0.000 1.062 25 V CA -0.388 61.215 62.300 -1.161 0.000 0.901 25 V CB 1.624 32.609 31.823 -1.395 0.000 1.003 25 V HN 0.957 nan 8.190 nan 0.000 0.425 26 G N 3.087 110.714 108.800 -1.954 0.000 2.749 26 G HA2 0.780 4.740 3.960 0.000 0.000 0.300 26 G HA3 0.780 4.740 3.960 0.000 0.000 0.300 26 G C -1.347 172.940 174.900 -1.022 0.000 1.352 26 G CA -0.614 43.699 45.100 -1.311 0.000 0.789 26 G HN 0.953 nan 8.290 nan 0.000 0.509 27 I N -1.091 119.282 120.570 -0.328 0.000 2.603 27 I HA 0.729 4.899 4.170 0.000 0.000 0.300 27 I C 0.676 176.911 176.117 0.197 0.000 1.017 27 I CA -0.781 60.499 61.300 -0.034 0.000 1.098 27 I CB 2.111 40.121 38.000 0.016 0.000 1.279 27 I HN 0.674 nan 8.210 nan 0.000 0.437 28 T N -0.431 114.312 114.554 0.316 0.000 2.701 28 T HA 0.031 4.381 4.350 0.000 0.000 0.303 28 T C 0.710 175.474 174.700 0.106 0.000 1.030 28 T CA 0.123 62.413 62.100 0.318 0.000 1.010 28 T CB 0.847 70.087 68.868 0.621 0.000 1.007 28 T HN 0.751 nan 8.240 nan 0.000 0.532 29 D N -0.928 119.545 120.400 0.123 0.000 2.144 29 D HA -0.097 4.544 4.640 0.000 0.000 0.200 29 D C 1.579 177.991 176.300 0.187 0.000 0.978 29 D CA 0.998 55.068 54.000 0.117 0.000 0.833 29 D CB -0.470 40.483 40.800 0.254 0.000 0.961 29 D HN 0.705 nan 8.370 nan 0.000 0.470 30 Y N 1.124 121.532 120.300 0.180 0.000 2.128 30 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 30 Y C 2.163 178.080 175.900 0.030 0.000 1.154 30 Y CA 2.207 60.372 58.100 0.108 0.000 1.149 30 Y CB -0.528 38.030 38.460 0.164 0.000 0.976 30 Y HN -0.017 nan 8.280 nan 0.000 0.505 31 A N 0.470 123.397 122.820 0.178 0.000 1.877 31 A HA -0.290 4.030 4.320 0.000 0.000 0.216 31 A C 2.071 179.637 177.584 -0.030 0.000 1.186 31 A CA 2.121 54.192 52.037 0.056 0.000 0.620 31 A CB -0.986 18.138 19.000 0.207 0.000 0.822 31 A HN 0.695 nan 8.150 nan 0.000 0.443 32 Q N 0.170 119.967 119.800 -0.005 0.000 2.224 32 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 32 Q C 1.299 177.266 176.000 -0.055 0.000 0.970 32 Q CA 2.039 57.825 55.803 -0.027 0.000 0.865 32 Q CB -0.697 28.030 28.738 -0.019 0.000 0.922 32 Q HN 0.632 nan 8.270 nan 0.000 0.445 33 D N 0.377 120.725 120.400 -0.086 0.000 2.149 33 D HA -0.041 4.599 4.640 0.000 0.000 0.201 33 D C 1.762 177.973 176.300 -0.148 0.000 0.972 33 D CA 1.489 55.426 54.000 -0.106 0.000 0.835 33 D CB -0.304 40.424 40.800 -0.119 0.000 0.966 33 D HN 0.361 nan 8.370 nan 0.000 0.476 34 A N -0.188 122.495 122.820 -0.228 0.000 2.066 34 A HA 0.027 4.347 4.320 0.000 0.000 0.218 34 A C 2.259 179.777 177.584 -0.109 0.000 1.157 34 A CA 0.628 52.536 52.037 -0.214 0.000 0.670 34 A CB -0.519 18.294 19.000 -0.312 0.000 0.804 34 A HN 0.380 nan 8.150 nan 0.000 0.453 35 L N -1.744 119.431 121.223 -0.080 0.000 2.202 35 L HA 0.243 4.583 4.340 0.000 0.000 0.205 35 L C 1.561 178.411 176.870 -0.034 0.000 1.083 35 L CA 0.646 55.461 54.840 -0.041 0.000 0.790 35 L CB -0.532 41.511 42.059 -0.027 0.000 0.942 35 L HN 0.630 nan 8.230 nan 0.000 0.452 36 G N 0.026 108.803 108.800 -0.039 0.000 2.681 36 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 36 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 36 G C -0.735 174.154 174.900 -0.018 0.000 1.353 36 G CA -0.523 44.560 45.100 -0.027 0.000 0.872 36 G HN 0.190 nan 8.290 nan 0.000 0.557 37 D N 0.553 120.946 120.400 -0.011 0.000 2.479 37 D HA 0.239 4.879 4.640 0.000 0.000 0.257 37 D C 0.978 177.276 176.300 -0.002 0.000 1.230 37 D CA 0.447 54.444 54.000 -0.006 0.000 0.912 37 D CB 0.810 41.608 40.800 -0.003 0.000 1.130 37 D HN 0.460 nan 8.370 nan 0.000 0.515 38 V N 3.540 123.451 119.914 -0.006 0.000 2.508 38 V HA -0.008 4.112 4.120 0.000 0.000 0.281 38 V C 1.593 177.693 176.094 0.010 0.000 1.041 38 V CA -0.117 62.180 62.300 -0.004 0.000 1.016 38 V CB 1.336 33.146 31.823 -0.022 0.000 0.984 38 V HN 0.477 nan 8.190 nan 0.000 0.478 39 V N 2.432 122.368 119.914 0.036 0.000 3.455 39 V HA 0.398 4.518 4.120 0.000 0.000 0.250 39 V C 0.079 176.252 176.094 0.131 0.000 1.230 39 V CA 0.301 62.638 62.300 0.061 0.000 1.105 39 V CB -0.052 31.804 31.823 0.055 0.000 0.850 39 V HN 0.664 nan 8.190 nan 0.000 0.461 40 Y N -0.162 120.118 120.300 -0.033 0.000 2.513 40 Y HA 0.761 5.311 4.550 0.000 0.000 0.340 40 Y C -1.529 174.344 175.900 -0.044 0.000 1.055 40 Y CA -1.473 56.605 58.100 -0.038 0.000 1.020 40 Y CB 2.353 40.792 38.460 -0.033 0.000 1.301 40 Y HN -0.118 nan 8.280 nan 0.000 0.453 41 V N 5.528 124.972 119.914 -0.783 0.000 2.482 41 V HA 0.280 4.401 4.120 0.000 0.000 0.295 41 V C -0.729 174.816 176.094 -0.915 0.000 1.026 41 V CA -0.928 60.961 62.300 -0.686 0.000 0.856 41 V CB 1.602 33.218 31.823 -0.347 0.000 1.001 41 V HN 0.776 nan 8.190 nan 0.000 0.424 42 E N 5.409 125.144 120.200 -0.774 0.000 1.963 42 E HA 0.393 4.743 4.350 0.000 0.000 0.274 42 E C -0.560 175.883 176.600 -0.261 0.000 1.061 42 E CA -0.475 55.652 56.400 -0.456 0.000 0.847 42 E CB 0.523 30.093 29.700 -0.217 0.000 1.083 42 E HN 0.619 nan 8.360 nan 0.000 0.402 43 L N 6.124 127.218 121.223 -0.216 0.000 2.483 43 L HA 0.198 4.538 4.340 0.000 0.000 0.276 43 L C -1.543 175.238 176.870 -0.149 0.000 1.213 43 L CA -1.506 53.242 54.840 -0.154 0.000 0.843 43 L CB -0.154 41.831 42.059 -0.122 0.000 1.107 43 L HN 0.485 nan 8.230 nan 0.000 0.487 44 P HA 0.018 nan 4.420 nan 0.000 0.274 44 P C -0.933 176.270 177.300 -0.162 0.000 1.256 44 P CA -0.522 62.427 63.100 -0.252 0.000 0.795 44 P CB 0.613 32.003 31.700 -0.517 0.000 1.038 45 E N 0.762 120.876 120.200 -0.143 0.000 2.180 45 E HA 0.226 4.576 4.350 0.000 0.000 0.283 45 E C -0.489 176.068 176.600 -0.071 0.000 1.061 45 E CA -0.686 55.662 56.400 -0.086 0.000 0.861 45 E CB 0.493 30.151 29.700 -0.070 0.000 1.056 45 E HN 0.080 nan 8.360 nan 0.000 0.407 46 V N 4.458 124.351 119.914 -0.035 0.000 2.999 46 V HA 0.194 4.314 4.120 0.000 0.000 0.307 46 V C 1.578 177.664 176.094 -0.012 0.000 1.084 46 V CA 1.421 63.716 62.300 -0.008 0.000 1.155 46 V CB 0.945 32.779 31.823 0.018 0.000 0.975 46 V HN 1.108 nan 8.190 nan 0.000 0.490 47 G N 3.320 112.117 108.800 -0.004 0.000 2.234 47 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 47 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 47 G C 0.543 175.434 174.900 -0.015 0.000 0.987 47 G CA 0.490 45.587 45.100 -0.005 0.000 0.625 47 G HN 0.781 nan 8.290 nan 0.000 0.532 48 R N 0.557 121.039 120.500 -0.030 0.000 2.389 48 R HA 0.474 4.814 4.340 0.000 0.000 0.295 48 R C -0.127 176.152 176.300 -0.034 0.000 1.075 48 R CA -0.309 55.767 56.100 -0.039 0.000 1.005 48 R CB 0.680 30.943 30.300 -0.062 0.000 0.987 48 R HN 0.067 nan 8.270 nan 0.000 0.452 49 V N 6.879 126.778 119.914 -0.025 0.000 2.368 49 V HA 0.171 4.291 4.120 0.000 0.000 0.266 49 V C 0.267 176.348 176.094 -0.021 0.000 1.045 49 V CA -0.335 61.955 62.300 -0.017 0.000 0.899 49 V CB 0.884 32.701 31.823 -0.011 0.000 1.006 49 V HN 0.616 nan 8.190 nan 0.000 0.470 50 V N 2.296 122.197 119.914 -0.021 0.000 2.994 50 V HA 0.756 4.876 4.120 0.000 0.000 0.318 50 V C -0.259 175.834 176.094 -0.001 0.000 1.085 50 V CA -0.788 61.501 62.300 -0.019 0.000 0.998 50 V CB 2.245 34.044 31.823 -0.039 0.000 1.063 50 V HN 0.622 nan 8.190 nan 0.000 0.447 51 E N 0.792 120.995 120.200 0.006 0.000 2.232 51 E HA 0.339 4.689 4.350 0.000 0.000 0.265 51 E C -0.734 175.881 176.600 0.025 0.000 1.001 51 E CA -0.921 55.486 56.400 0.012 0.000 0.870 51 E CB 1.821 31.526 29.700 0.009 0.000 1.175 51 E HN 0.806 nan 8.360 nan 0.000 0.407 52 K N -0.101 120.311 120.400 0.019 0.000 2.447 52 K HA 0.140 4.460 4.320 0.000 0.000 0.281 52 K C 0.675 177.292 176.600 0.028 0.000 1.031 52 K CA 1.105 57.406 56.287 0.023 0.000 1.019 52 K CB -0.129 32.374 32.500 0.004 0.000 0.918 52 K HN 0.659 nan 8.250 nan 0.000 0.476 53 G N 2.777 111.610 108.800 0.054 0.000 2.176 53 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 53 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 53 G C -0.074 174.910 174.900 0.140 0.000 0.979 53 G CA 0.391 45.514 45.100 0.038 0.000 0.641 53 G HN 0.713 nan 8.290 nan 0.000 0.530 54 E N 0.949 121.236 120.200 0.145 0.000 2.316 54 E HA 0.580 4.930 4.350 0.000 0.000 0.275 54 E C 0.923 177.638 176.600 0.191 0.000 1.029 54 E CA -0.041 56.448 56.400 0.149 0.000 0.871 54 E CB 0.548 30.281 29.700 0.056 0.000 1.022 54 E HN 0.763 nan 8.360 nan 0.000 0.418 55 A N 3.736 126.673 122.820 0.194 0.000 2.522 55 A HA 0.131 4.451 4.320 0.000 0.000 0.256 55 A C 0.839 178.338 177.584 -0.142 0.000 1.086 55 A CA 0.139 52.122 52.037 -0.090 0.000 0.763 55 A CB 0.125 19.063 19.000 -0.104 0.000 1.024 55 A HN 0.673 nan 8.150 nan 0.000 0.502 56 V N -0.713 119.061 119.914 -0.233 0.000 3.539 56 V HA 0.667 4.787 4.120 0.000 0.000 0.262 56 V C 0.622 176.536 176.094 -0.299 0.000 1.381 56 V CA 0.817 62.950 62.300 -0.278 0.000 1.060 56 V CB -0.935 30.634 31.823 -0.424 0.000 0.842 56 V HN 1.595 nan 8.190 nan 0.000 0.445 57 A N -0.298 122.358 122.820 -0.274 0.000 2.583 57 A HA 0.888 5.208 4.320 0.000 0.000 0.289 57 A C -1.355 176.111 177.584 -0.197 0.000 1.151 57 A CA -0.431 51.475 52.037 -0.218 0.000 0.695 57 A CB 2.203 21.095 19.000 -0.180 0.000 1.290 57 A HN 0.623 nan 8.150 nan 0.000 0.419 58 V N 0.402 120.212 119.914 -0.173 0.000 2.569 58 V HA 0.550 4.670 4.120 0.000 0.000 0.301 58 V C -0.689 175.310 176.094 -0.159 0.000 1.044 58 V CA -0.623 61.592 62.300 -0.143 0.000 0.874 58 V CB 1.363 33.136 31.823 -0.084 0.000 1.002 58 V HN 1.117 nan 8.190 nan 0.000 0.424 59 V N 4.665 124.510 119.914 -0.114 0.000 2.370 59 V HA 0.610 4.730 4.120 0.000 0.000 0.279 59 V C -0.250 175.818 176.094 -0.044 0.000 1.029 59 V CA 0.036 62.273 62.300 -0.105 0.000 0.870 59 V CB 1.425 33.201 31.823 -0.079 0.000 0.984 59 V HN 0.912 nan 8.190 nan 0.000 0.451 60 E N 4.606 124.798 120.200 -0.014 0.000 2.166 60 E HA 0.540 4.890 4.350 0.000 0.000 0.275 60 E C -0.411 176.216 176.600 0.045 0.000 0.941 60 E CA -0.135 56.300 56.400 0.058 0.000 0.784 60 E CB 2.155 31.965 29.700 0.183 0.000 1.115 60 E HN 0.919 nan 8.360 nan 0.000 0.399 61 S N 0.027 115.745 115.700 0.030 0.000 2.806 61 S HA 0.354 4.824 4.470 0.000 0.000 0.315 61 S C 1.224 175.836 174.600 0.019 0.000 1.127 61 S CA -0.249 57.962 58.200 0.019 0.000 0.918 61 S CB 0.764 63.966 63.200 0.003 0.000 1.240 61 S HN 0.269 nan 8.310 nan 0.000 0.552 62 V N -0.046 119.874 119.914 0.010 0.000 2.379 62 V HA -0.062 4.058 4.120 0.000 0.000 0.245 62 V C 2.295 178.392 176.094 0.004 0.000 1.044 62 V CA 1.908 64.212 62.300 0.007 0.000 1.036 62 V CB -1.394 30.430 31.823 0.002 0.000 0.664 62 V HN 1.029 nan 8.190 nan 0.000 0.453 63 K N 1.716 122.117 120.400 0.001 0.000 2.076 63 K HA 0.071 4.391 4.320 0.000 0.000 0.204 63 K C 1.327 177.929 176.600 0.003 0.000 1.051 63 K CA 1.542 57.828 56.287 -0.000 0.000 0.949 63 K CB -0.282 32.214 32.500 -0.006 0.000 0.726 63 K HN 0.716 nan 8.250 nan 0.000 0.443 64 T N -2.688 111.869 114.554 0.005 0.000 2.597 64 T HA 0.759 5.109 4.350 0.000 0.000 0.247 64 T C -0.965 173.744 174.700 0.015 0.000 0.894 64 T CA -0.441 61.665 62.100 0.010 0.000 1.250 64 T CB 1.186 70.060 68.868 0.009 0.000 1.600 64 T HN 0.374 nan 8.240 nan 0.000 0.456 65 A N -0.362 122.469 122.820 0.018 0.000 2.544 65 A HA 0.801 5.121 4.320 0.000 0.000 0.291 65 A C -0.952 176.644 177.584 0.020 0.000 1.055 65 A CA -0.160 51.887 52.037 0.017 0.000 0.651 65 A CB 0.836 19.851 19.000 0.025 0.000 1.296 65 A HN 1.566 nan 8.150 nan 0.000 0.431 66 S N -0.310 115.394 115.700 0.007 0.000 2.543 66 S HA 0.568 5.038 4.470 0.000 0.000 0.273 66 S C -2.015 172.554 174.600 -0.050 0.000 1.152 66 S CA -0.464 57.745 58.200 0.015 0.000 0.910 66 S CB 1.334 64.564 63.200 0.051 0.000 1.105 66 S HN 0.680 nan 8.310 nan 0.000 0.465 67 D N 2.761 123.099 120.400 -0.104 0.000 2.255 67 D HA 0.426 5.066 4.640 0.000 0.000 0.249 67 D C -0.156 175.825 176.300 -0.533 0.000 1.078 67 D CA -0.127 53.681 54.000 -0.321 0.000 0.896 67 D CB 0.595 41.152 40.800 -0.406 0.000 1.194 67 D HN 0.364 nan 8.370 nan 0.000 0.429 68 I N 2.873 123.167 120.570 -0.460 0.000 2.392 68 I HA 0.260 4.431 4.170 0.000 0.000 0.295 68 I C -0.359 175.499 176.117 -0.432 0.000 0.985 68 I CA -0.655 60.465 61.300 -0.301 0.000 1.221 68 I CB 0.266 38.242 38.000 -0.040 0.000 1.366 68 I HN 0.328 nan 8.210 nan 0.000 0.467 69 Y N 2.859 123.200 120.300 0.067 0.000 2.567 69 Y HA 0.665 5.215 4.550 0.000 0.000 0.333 69 Y C 0.648 176.613 175.900 0.110 0.000 1.106 69 Y CA -1.327 56.804 58.100 0.052 0.000 1.157 69 Y CB 0.999 39.478 38.460 0.033 0.000 1.277 69 Y HN 0.617 nan 8.280 nan 0.000 0.490 70 A N 2.604 125.566 122.820 0.237 0.000 2.451 70 A HA 0.288 4.609 4.320 0.000 0.000 0.266 70 A C -1.911 175.767 177.584 0.156 0.000 1.119 70 A CA -1.155 51.010 52.037 0.212 0.000 0.786 70 A CB -0.102 18.968 19.000 0.117 0.000 1.061 70 A HN 0.647 nan 8.150 nan 0.000 0.503 71 P HA -0.086 nan 4.420 nan 0.000 0.215 71 P C 0.389 177.702 177.300 0.020 0.000 1.153 71 P CA 1.949 65.078 63.100 0.049 0.000 0.853 71 P CB -0.131 31.570 31.700 0.001 0.000 0.788 72 V N -6.979 112.948 119.914 0.022 0.000 3.182 72 V HA 0.836 4.956 4.120 0.000 0.000 0.308 72 V C -0.866 175.239 176.094 0.019 0.000 1.240 72 V CA -1.697 60.603 62.300 -0.001 0.000 1.063 72 V CB 1.184 32.983 31.823 -0.040 0.000 1.076 72 V HN -0.014 nan 8.190 nan 0.000 0.446 73 A N 0.038 122.862 122.820 0.006 0.000 2.445 73 A HA 0.882 5.202 4.320 0.000 0.000 0.242 73 A C 0.770 178.362 177.584 0.013 0.000 1.075 73 A CA 0.750 52.794 52.037 0.010 0.000 0.777 73 A CB -0.123 18.878 19.000 0.001 0.000 1.013 73 A HN 2.701 nan 8.150 nan 0.000 0.493 74 G N -0.005 108.806 108.800 0.017 0.000 2.360 74 G HA2 0.434 4.395 3.960 0.000 0.000 0.276 74 G HA3 0.434 4.395 3.960 0.000 0.000 0.276 74 G C -1.336 173.575 174.900 0.018 0.000 1.256 74 G CA -0.106 45.006 45.100 0.020 0.000 0.890 74 G HN 0.889 nan 8.290 nan 0.000 0.486 75 E N 0.024 120.239 120.200 0.026 0.000 2.234 75 E HA 0.481 4.831 4.350 0.000 0.000 0.266 75 E C -0.449 176.174 176.600 0.038 0.000 0.877 75 E CA -0.868 55.543 56.400 0.018 0.000 0.758 75 E CB 1.356 31.064 29.700 0.013 0.000 1.170 75 E HN 0.305 nan 8.360 nan 0.000 0.415 76 I N 5.877 126.453 120.570 0.010 0.000 2.494 76 I HA -0.033 4.137 4.170 0.000 0.000 0.289 76 I C 1.192 177.342 176.117 0.055 0.000 1.106 76 I CA 0.394 61.711 61.300 0.029 0.000 1.369 76 I CB 0.382 38.330 38.000 -0.087 0.000 1.410 76 I HN 0.465 nan 8.210 nan 0.000 0.523 77 V N 2.567 122.540 119.914 0.098 0.000 3.528 77 V HA 0.435 4.555 4.120 0.000 0.000 0.294 77 V C 0.375 176.527 176.094 0.096 0.000 1.404 77 V CA 0.071 62.415 62.300 0.075 0.000 1.065 77 V CB -0.066 31.790 31.823 0.055 0.000 0.904 77 V HN 0.836 nan 8.190 nan 0.000 0.435 78 E N -0.982 119.311 120.200 0.156 0.000 2.389 78 E HA 0.590 4.940 4.350 0.000 0.000 0.281 78 E C -2.383 174.416 176.600 0.332 0.000 1.072 78 E CA -0.424 56.099 56.400 0.206 0.000 0.845 78 E CB 2.937 32.743 29.700 0.177 0.000 1.239 78 E HN 0.012 nan 8.360 nan 0.000 0.434 79 V N 2.828 122.935 119.914 0.322 0.000 2.808 79 V HA 0.397 4.517 4.120 0.000 0.000 0.308 79 V C -1.237 174.899 176.094 0.069 0.000 1.099 79 V CA -0.816 61.629 62.300 0.242 0.000 0.920 79 V CB 2.076 33.951 31.823 0.087 0.000 1.014 79 V HN 0.727 nan 8.190 nan 0.000 0.425 80 N N 5.249 123.669 118.700 -0.468 0.000 2.399 80 N HA 0.222 4.963 4.740 0.000 0.000 0.259 80 N C 0.835 176.112 175.510 -0.388 0.000 1.160 80 N CA 0.158 52.675 53.050 -0.889 0.000 0.946 80 N CB 0.827 38.159 38.487 -1.925 0.000 1.156 80 N HN 0.728 nan 8.380 nan 0.000 0.489 81 L N 2.478 123.595 121.223 -0.177 0.000 2.291 81 L HA -0.040 4.300 4.340 0.000 0.000 0.214 81 L C 2.091 178.893 176.870 -0.114 0.000 1.120 81 L CA 0.652 55.429 54.840 -0.105 0.000 0.799 81 L CB -0.329 41.712 42.059 -0.029 0.000 0.925 81 L HN 0.557 nan 8.230 nan 0.000 0.446 82 A N 0.368 123.106 122.820 -0.137 0.000 2.076 82 A HA -0.153 4.167 4.320 0.000 0.000 0.220 82 A C 2.158 179.668 177.584 -0.124 0.000 1.160 82 A CA 1.245 53.219 52.037 -0.104 0.000 0.653 82 A CB -0.544 18.402 19.000 -0.091 0.000 0.801 82 A HN 0.431 nan 8.150 nan 0.000 0.455 83 L N -0.924 120.187 121.223 -0.186 0.000 2.395 83 L HA -0.096 4.244 4.340 0.000 0.000 0.218 83 L C 2.226 179.027 176.870 -0.115 0.000 1.130 83 L CA 0.727 55.466 54.840 -0.168 0.000 0.826 83 L CB -0.512 41.406 42.059 -0.235 0.000 0.941 83 L HN 0.468 nan 8.230 nan 0.000 0.451 84 E N 0.181 120.326 120.200 -0.091 0.000 2.110 84 E HA -0.192 4.158 4.350 0.000 0.000 0.193 84 E C 1.859 178.457 176.600 -0.004 0.000 0.988 84 E CA 0.807 57.184 56.400 -0.039 0.000 0.804 84 E CB 0.140 29.826 29.700 -0.024 0.000 0.745 84 E HN 0.154 nan 8.360 nan 0.000 0.458 85 K N 0.075 120.464 120.400 -0.017 0.000 2.399 85 K HA 0.085 4.405 4.320 0.000 0.000 0.196 85 K C 0.177 176.771 176.600 -0.010 0.000 1.103 85 K CA 0.624 56.909 56.287 -0.004 0.000 0.986 85 K CB 1.167 33.665 32.500 -0.004 0.000 0.952 85 K HN -0.063 nan 8.250 nan 0.000 0.541 86 T N 3.018 117.556 114.554 -0.026 0.000 3.514 86 T HA 0.194 4.545 4.350 0.000 0.000 0.259 86 T C -2.180 172.495 174.700 -0.042 0.000 1.466 86 T CA -1.123 60.961 62.100 -0.026 0.000 1.562 86 T CB 1.413 70.267 68.868 -0.023 0.000 0.924 86 T HN 0.017 nan 8.240 nan 0.000 0.678 87 P HA -0.132 nan 4.420 nan 0.000 0.225 87 P C 1.423 178.697 177.300 -0.042 0.000 1.148 87 P CA 0.926 63.994 63.100 -0.054 0.000 0.779 87 P CB 0.328 32.007 31.700 -0.035 0.000 0.780 88 E N 0.634 120.820 120.200 -0.024 0.000 2.472 88 E HA -0.102 4.248 4.350 0.000 0.000 0.200 88 E C 1.918 178.507 176.600 -0.017 0.000 1.046 88 E CA 0.409 56.799 56.400 -0.016 0.000 0.871 88 E CB -1.164 28.532 29.700 -0.007 0.000 0.806 88 E HN 0.318 nan 8.360 nan 0.000 0.533 89 L N 0.776 121.984 121.223 -0.026 0.000 2.187 89 L HA -0.150 4.190 4.340 0.000 0.000 0.213 89 L C 2.485 179.348 176.870 -0.013 0.000 1.100 89 L CA 0.660 55.489 54.840 -0.018 0.000 0.765 89 L CB -0.360 41.678 42.059 -0.035 0.000 0.904 89 L HN 0.027 nan 8.230 nan 0.000 0.437 90 V N 0.215 120.111 119.914 -0.031 0.000 2.490 90 V HA -0.288 3.832 4.120 0.000 0.000 0.250 90 V C 1.876 177.962 176.094 -0.015 0.000 1.061 90 V CA 2.171 64.456 62.300 -0.025 0.000 1.064 90 V CB -0.670 31.125 31.823 -0.046 0.000 0.670 90 V HN 0.562 nan 8.190 nan 0.000 0.461 91 N N -0.642 118.050 118.700 -0.013 0.000 2.220 91 N HA -0.107 4.633 4.740 0.000 0.000 0.182 91 N C 1.898 177.410 175.510 0.003 0.000 1.023 91 N CA 0.763 53.808 53.050 -0.008 0.000 0.856 91 N CB -0.103 38.379 38.487 -0.007 0.000 0.997 91 N HN 0.481 nan 8.380 nan 0.000 0.429 92 Q N -0.268 119.537 119.800 0.009 0.000 2.224 92 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 92 Q C -0.257 175.764 176.000 0.034 0.000 0.970 92 Q CA 0.871 56.686 55.803 0.020 0.000 0.865 92 Q CB 0.279 29.028 28.738 0.018 0.000 0.922 92 Q HN 0.198 nan 8.270 nan 0.000 0.445 93 D N -1.866 118.556 120.400 0.037 0.000 2.934 93 D HA 0.143 4.783 4.640 0.000 0.000 0.249 93 D C -2.342 173.999 176.300 0.069 0.000 1.293 93 D CA -1.522 52.515 54.000 0.063 0.000 0.812 93 D CB 0.855 41.702 40.800 0.078 0.000 1.439 93 D HN -0.210 nan 8.370 nan 0.000 0.555 94 P HA -0.126 nan 4.420 nan 0.000 0.216 94 P C 0.728 178.083 177.300 0.092 0.000 1.150 94 P CA 1.171 64.245 63.100 -0.043 0.000 0.843 94 P CB 0.099 31.632 31.700 -0.277 0.000 0.787 95 Y N -1.798 118.570 120.300 0.113 0.000 2.510 95 Y HA 0.281 4.831 4.550 0.000 0.000 0.273 95 Y C 2.183 177.985 175.900 -0.163 0.000 1.119 95 Y CA 0.559 58.482 58.100 -0.294 0.000 1.286 95 Y CB -0.738 37.440 38.460 -0.470 0.000 1.061 95 Y HN -0.093 nan 8.280 nan 0.000 0.542 96 G N -0.391 108.520 108.800 0.185 0.000 3.198 96 G HA2 0.020 3.980 3.960 0.000 0.000 0.203 96 G HA3 0.020 3.980 3.960 0.000 0.000 0.203 96 G C 0.967 176.071 174.900 0.340 0.000 1.950 96 G CA -0.159 45.055 45.100 0.190 0.000 0.798 96 G HN 0.002 nan 8.290 nan 0.000 0.720 97 E N 1.105 121.457 120.200 0.253 0.000 2.463 97 E HA -0.058 4.293 4.350 0.000 0.000 0.201 97 E C 2.207 178.897 176.600 0.150 0.000 1.045 97 E CA 0.740 57.292 56.400 0.254 0.000 0.872 97 E CB -0.331 29.450 29.700 0.134 0.000 0.797 97 E HN 0.380 nan 8.360 nan 0.000 0.538 98 G N 1.190 110.101 108.800 0.185 0.000 2.920 98 G HA2 -0.087 3.873 3.960 0.000 0.000 0.208 98 G HA3 -0.087 3.873 3.960 0.000 0.000 0.208 98 G C 0.634 175.591 174.900 0.094 0.000 1.159 98 G CA -0.454 44.697 45.100 0.085 0.000 0.784 98 G HN 0.222 nan 8.290 nan 0.000 0.535 99 W N 0.217 121.627 121.300 0.184 0.000 2.345 99 W HA 0.184 4.844 4.660 0.000 0.000 0.346 99 W C 0.047 176.541 176.519 -0.043 0.000 1.243 99 W CA -0.517 56.885 57.345 0.094 0.000 1.327 99 W CB 0.308 29.874 29.460 0.177 0.000 1.187 99 W HN 0.028 nan 8.180 nan 0.000 0.588 100 I N 1.870 122.413 120.570 -0.045 0.000 3.194 100 I HA 0.160 4.330 4.170 0.000 0.000 0.271 100 I C 0.165 176.369 176.117 0.144 0.000 1.150 100 I CA 0.418 61.648 61.300 -0.116 0.000 1.440 100 I CB -0.055 37.928 38.000 -0.029 0.000 1.276 100 I HN 0.386 nan 8.210 nan 0.000 0.457 101 F N -0.634 119.448 119.950 0.220 0.000 2.711 101 F HA 0.627 5.154 4.527 0.000 0.000 0.313 101 F C -0.755 175.197 175.800 0.253 0.000 1.141 101 F CA -1.321 56.851 58.000 0.286 0.000 0.941 101 F CB 1.163 40.204 39.000 0.068 0.000 1.349 101 F HN -0.332 nan 8.300 nan 0.000 0.464 102 R N 1.915 122.656 120.500 0.401 0.000 2.562 102 R HA 0.803 5.143 4.340 0.000 0.000 0.298 102 R C -2.189 174.264 176.300 0.256 0.000 0.961 102 R CA -0.895 55.291 56.100 0.143 0.000 0.881 102 R CB 1.969 32.289 30.300 0.032 0.000 1.159 102 R HN 0.918 nan 8.270 nan 0.000 0.450 103 L N 2.842 124.155 121.223 0.150 0.000 2.381 103 L HA 0.484 4.824 4.340 0.000 0.000 0.268 103 L C -1.207 175.706 176.870 0.071 0.000 0.997 103 L CA -0.407 54.534 54.840 0.168 0.000 0.818 103 L CB 1.749 43.944 42.059 0.227 0.000 1.310 103 L HN 0.611 nan 8.230 nan 0.000 0.416 104 K N 5.606 126.041 120.400 0.058 0.000 2.414 104 K HA 0.533 4.853 4.320 0.000 0.000 0.251 104 K C -2.525 174.088 176.600 0.022 0.000 1.037 104 K CA -1.801 54.503 56.287 0.028 0.000 0.980 104 K CB 1.041 33.555 32.500 0.022 0.000 1.280 104 K HN 0.327 nan 8.250 nan 0.000 0.451 105 P HA -0.003 nan 4.420 nan 0.000 0.266 105 P C -0.074 177.224 177.300 -0.004 0.000 1.195 105 P CA -0.013 63.087 63.100 -0.001 0.000 0.768 105 P CB 0.637 32.324 31.700 -0.022 0.000 0.838 106 R N 1.408 121.906 120.500 -0.004 0.000 2.285 106 R HA -0.061 4.279 4.340 0.000 0.000 0.213 106 R C 0.023 176.317 176.300 -0.011 0.000 1.068 106 R CA 1.064 57.161 56.100 -0.005 0.000 1.004 106 R CB -0.194 30.103 30.300 -0.004 0.000 0.873 106 R HN 0.564 nan 8.270 nan 0.000 0.467 107 D N -1.023 119.366 120.400 -0.018 0.000 2.419 107 D HA 0.066 4.706 4.640 0.000 0.000 0.219 107 D C 0.868 177.146 176.300 -0.038 0.000 1.349 107 D CA -0.261 53.725 54.000 -0.023 0.000 0.964 107 D CB 0.806 41.592 40.800 -0.023 0.000 1.463 107 D HN -0.321 nan 8.370 nan 0.000 0.573 108 M N 1.920 121.500 119.600 -0.034 0.000 2.337 108 M HA 0.020 4.500 4.480 0.000 0.000 0.261 108 M C 1.963 178.221 176.300 -0.070 0.000 1.067 108 M CA 1.510 56.781 55.300 -0.048 0.000 1.074 108 M CB -1.019 31.566 32.600 -0.026 0.000 1.395 108 M HN 0.600 nan 8.290 nan 0.000 0.431 109 G N -0.119 108.650 108.800 -0.052 0.000 2.509 109 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 109 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 109 G C 1.025 175.876 174.900 -0.082 0.000 1.124 109 G CA 0.593 45.661 45.100 -0.054 0.000 0.776 109 G HN 0.368 nan 8.290 nan 0.000 0.547 110 D N 0.563 120.908 120.400 -0.091 0.000 2.218 110 D HA -0.060 4.580 4.640 0.000 0.000 0.204 110 D C 2.464 178.656 176.300 -0.179 0.000 0.976 110 D CA 0.309 54.247 54.000 -0.103 0.000 0.853 110 D CB -0.134 40.619 40.800 -0.079 0.000 0.939 110 D HN 0.327 nan 8.370 nan 0.000 0.481 111 L N 0.910 121.960 121.223 -0.288 0.000 2.265 111 L HA -0.141 4.199 4.340 0.000 0.000 0.215 111 L C 1.641 178.156 176.870 -0.591 0.000 1.117 111 L CA 0.900 55.376 54.840 -0.606 0.000 0.782 111 L CB -0.488 41.026 42.059 -0.907 0.000 0.914 111 L HN 0.053 nan 8.230 nan 0.000 0.441 112 D N -0.680 119.562 120.400 -0.263 0.000 2.392 112 D HA -0.209 4.432 4.640 0.000 0.000 0.228 112 D C 1.630 177.911 176.300 -0.032 0.000 1.003 112 D CA 0.681 54.634 54.000 -0.078 0.000 0.917 112 D CB 0.017 40.807 40.800 -0.016 0.000 0.890 112 D HN 0.178 nan 8.370 nan 0.000 0.532 113 E N -0.580 119.572 120.200 -0.079 0.000 2.474 113 E HA 0.274 4.624 4.350 0.000 0.000 0.195 113 E C 0.440 177.042 176.600 0.004 0.000 1.039 113 E CA -0.075 56.309 56.400 -0.027 0.000 0.881 113 E CB 0.181 29.858 29.700 -0.039 0.000 0.970 113 E HN 0.348 nan 8.360 nan 0.000 0.486 114 L N -0.023 121.200 121.223 0.001 0.000 2.472 114 L HA 0.422 4.762 4.340 0.000 0.000 0.256 114 L C 0.170 177.202 176.870 0.269 0.000 1.111 114 L CA -1.035 53.876 54.840 0.118 0.000 0.800 114 L CB 0.570 42.685 42.059 0.095 0.000 1.286 114 L HN -0.099 nan 8.230 nan 0.000 0.479 115 L N -0.064 121.352 121.223 0.322 0.000 2.334 115 L HA 0.400 4.740 4.340 0.000 0.000 0.275 115 L C -0.681 176.396 176.870 0.345 0.000 1.036 115 L CA -1.015 54.001 54.840 0.293 0.000 0.807 115 L CB 1.351 43.558 42.059 0.247 0.000 1.231 115 L HN 0.582 nan 8.230 nan 0.000 0.438 116 D N 1.269 121.784 120.400 0.193 0.000 2.466 116 D HA 0.315 4.955 4.640 0.000 0.000 0.262 116 D C 0.939 177.289 176.300 0.083 0.000 1.177 116 D CA -0.231 53.820 54.000 0.084 0.000 1.035 116 D CB 1.007 41.791 40.800 -0.027 0.000 1.105 116 D HN 0.517 nan 8.370 nan 0.000 0.551 117 A N -0.023 122.801 122.820 0.007 0.000 1.892 117 A HA -0.056 4.264 4.320 0.000 0.000 0.218 117 A C 2.116 179.611 177.584 -0.148 0.000 1.188 117 A CA 2.529 54.448 52.037 -0.196 0.000 0.631 117 A CB -1.705 17.227 19.000 -0.114 0.000 0.822 117 A HN 0.696 nan 8.150 nan 0.000 0.447 118 G N -0.797 107.960 108.800 -0.073 0.000 2.421 118 G HA2 0.009 3.969 3.960 0.000 0.000 0.216 118 G HA3 0.009 3.969 3.960 0.000 0.000 0.216 118 G C 1.583 176.459 174.900 -0.041 0.000 1.171 118 G CA 1.350 46.416 45.100 -0.057 0.000 0.775 118 G HN 0.767 nan 8.290 nan 0.000 0.543 119 G N 0.014 108.815 108.800 0.001 0.000 2.491 119 G HA2 -0.342 3.619 3.960 0.000 0.000 0.218 119 G HA3 -0.342 3.619 3.960 0.000 0.000 0.218 119 G C 1.673 176.595 174.900 0.037 0.000 1.180 119 G CA 1.280 46.400 45.100 0.033 0.000 0.774 119 G HN 0.393 nan 8.290 nan 0.000 0.562 120 Y N 1.212 121.443 120.300 -0.116 0.000 2.151 120 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 120 Y C 2.946 178.752 175.900 -0.156 0.000 1.166 120 Y CA 2.327 60.336 58.100 -0.152 0.000 1.163 120 Y CB -0.590 37.654 38.460 -0.360 0.000 0.974 120 Y HN 0.379 nan 8.280 nan 0.000 0.511 121 Q N -0.008 119.654 119.800 -0.230 0.000 2.096 121 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 121 Q C 2.065 177.926 176.000 -0.232 0.000 0.982 121 Q CA 2.082 57.715 55.803 -0.282 0.000 0.850 121 Q CB -0.151 28.489 28.738 -0.163 0.000 0.901 121 Q HN 0.650 nan 8.270 nan 0.000 0.422 122 E N -0.625 119.488 120.200 -0.144 0.000 2.106 122 E HA -0.153 4.197 4.350 0.000 0.000 0.192 122 E C 2.056 178.587 176.600 -0.115 0.000 0.984 122 E CA 1.221 57.559 56.400 -0.103 0.000 0.806 122 E CB 0.127 29.794 29.700 -0.055 0.000 0.750 122 E HN 0.216 nan 8.360 nan 0.000 0.458 123 V N 1.624 121.459 119.914 -0.133 0.000 2.343 123 V HA -0.248 3.872 4.120 0.000 0.000 0.247 123 V C 2.299 178.285 176.094 -0.180 0.000 1.051 123 V CA 1.417 63.647 62.300 -0.116 0.000 1.036 123 V CB -0.402 31.383 31.823 -0.063 0.000 0.654 123 V HN 0.270 nan 8.190 nan 0.000 0.451 124 L N -0.426 120.593 121.223 -0.340 0.000 2.083 124 L HA -0.185 4.155 4.340 0.000 0.000 0.209 124 L C 2.487 179.233 176.870 -0.207 0.000 1.083 124 L CA 1.646 56.262 54.840 -0.372 0.000 0.752 124 L CB -0.621 41.067 42.059 -0.619 0.000 0.899 124 L HN 0.381 nan 8.230 nan 0.000 0.433 125 E N -0.145 119.953 120.200 -0.170 0.000 2.208 125 E HA -0.146 4.204 4.350 0.000 0.000 0.193 125 E C 2.250 178.811 176.600 -0.065 0.000 0.988 125 E CA 1.220 57.560 56.400 -0.101 0.000 0.828 125 E CB 0.042 29.688 29.700 -0.090 0.000 0.763 125 E HN 0.487 nan 8.360 nan 0.000 0.478 126 S N 0.728 116.389 115.700 -0.065 0.000 2.481 126 S HA -0.141 4.329 4.470 0.000 0.000 0.231 126 S C 1.065 175.650 174.600 -0.024 0.000 0.996 126 S CA 0.212 58.390 58.200 -0.037 0.000 0.942 126 S CB -0.099 63.081 63.200 -0.033 0.000 0.768 126 S HN 0.184 nan 8.310 nan 0.000 0.520 127 E N 2.264 122.447 120.200 -0.029 0.000 1.985 127 E HA 0.427 4.777 4.350 0.000 0.000 0.268 127 E C 0.422 177.026 176.600 0.005 0.000 1.219 127 E CA 0.186 56.584 56.400 -0.003 0.000 0.942 127 E CB -0.512 29.191 29.700 0.004 0.000 1.045 127 E HN 0.619 nan 8.360 nan 0.000 0.413 128 A N 0.000 122.825 122.820 0.009 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.043 52.037 0.010 0.000 0.836 128 A CB 0.000 19.012 19.000 0.020 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486