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 1qsm_1_D DATA FIRST_RESID 5 DATA SEQUENCE SEDNITVRFV TENDKEGWQR LWKSYQDFYE VSFPDDLDDF NFGRFLDPNI DATA SEQUENCE KMWAAVAVES SSEKIIGMIN FFNHMTTWDF KDKIYINDLY VDENSRVKGA DATA SEQUENCE GGKLIQFVYD EADKLGTPSV YWCTDESNHR AQLLYVKVGY KAPKILYKRK DATA SEQUENCE GY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.591 174.600 -0.015 0.000 1.055 5 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 5 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 6 E N 4.175 124.366 120.200 -0.015 0.000 2.652 6 E HA 0.015 4.365 4.350 -0.000 0.000 0.255 6 E C -0.288 176.300 176.600 -0.019 0.000 0.952 6 E CA 0.550 56.940 56.400 -0.017 0.000 0.947 6 E CB 0.070 29.761 29.700 -0.015 0.000 0.912 6 E HN 0.495 nan 8.360 nan 0.000 0.489 7 D N 2.818 123.204 120.400 -0.024 0.000 2.120 7 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 7 D C 0.010 176.294 176.300 -0.026 0.000 0.994 7 D CA 1.323 55.307 54.000 -0.027 0.000 0.838 7 D CB -0.269 40.511 40.800 -0.034 0.000 0.976 7 D HN 0.585 nan 8.370 nan 0.000 0.447 8 N N -0.319 118.365 118.700 -0.028 0.000 2.411 8 N HA -0.146 4.594 4.740 -0.000 0.000 0.286 8 N C -1.302 174.189 175.510 -0.032 0.000 1.382 8 N CA 0.271 53.304 53.050 -0.027 0.000 0.630 8 N CB -0.919 37.556 38.487 -0.020 0.000 0.904 8 N HN 0.174 nan 8.380 nan 0.000 0.516 9 I N 0.429 120.975 120.570 -0.041 0.000 2.530 9 I HA 0.446 4.616 4.170 -0.000 0.000 0.297 9 I C 0.796 176.877 176.117 -0.059 0.000 1.011 9 I CA -0.699 60.570 61.300 -0.051 0.000 1.107 9 I CB 2.165 40.128 38.000 -0.063 0.000 1.285 9 I HN 0.296 nan 8.210 nan 0.000 0.436 10 T N 5.049 119.563 114.554 -0.067 0.000 2.856 10 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 10 T C -0.954 173.664 174.700 -0.137 0.000 1.008 10 T CA -0.460 61.592 62.100 -0.080 0.000 0.997 10 T CB 1.205 70.039 68.868 -0.056 0.000 0.992 10 T HN 0.253 nan 8.240 nan 0.000 0.454 11 V N 6.255 126.049 119.914 -0.200 0.000 2.495 11 V HA 0.788 4.908 4.120 -0.000 0.000 0.298 11 V C -0.051 175.686 176.094 -0.596 0.000 1.031 11 V CA -0.799 61.260 62.300 -0.401 0.000 0.871 11 V CB 1.522 33.063 31.823 -0.470 0.000 0.988 11 V HN 1.028 nan 8.190 nan 0.000 0.432 12 R N 2.834 122.926 120.500 -0.681 0.000 2.692 12 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 12 R C -1.373 174.644 176.300 -0.471 0.000 1.030 12 R CA -0.910 54.837 56.100 -0.589 0.000 0.882 12 R CB 1.036 31.234 30.300 -0.171 0.000 1.250 12 R HN 0.347 nan 8.270 nan 0.000 0.465 13 F N 1.448 121.324 119.950 -0.124 0.000 2.553 13 F HA 0.088 4.615 4.527 0.000 0.000 0.356 13 F C 1.420 177.190 175.800 -0.051 0.000 1.142 13 F CA -0.191 57.797 58.000 -0.019 0.000 1.322 13 F CB 0.812 39.869 39.000 0.094 0.000 1.126 13 F HN 0.344 nan 8.300 nan 0.000 0.599 14 V N 0.328 120.320 119.914 0.129 0.000 3.096 14 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 14 V C 0.097 176.238 176.094 0.079 0.000 1.088 14 V CA -0.286 62.052 62.300 0.063 0.000 1.129 14 V CB 0.971 32.725 31.823 -0.115 0.000 1.014 14 V HN 0.875 nan 8.190 nan 0.000 0.486 15 T N -0.591 114.057 114.554 0.156 0.000 2.888 15 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 15 T C 0.612 175.473 174.700 0.268 0.000 1.063 15 T CA -0.195 61.995 62.100 0.148 0.000 1.010 15 T CB 1.790 70.727 68.868 0.114 0.000 1.214 15 T HN 0.698 nan 8.240 nan 0.000 0.533 16 E N 0.426 120.751 120.200 0.208 0.000 2.209 16 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 16 E C 1.582 178.254 176.600 0.120 0.000 0.993 16 E CA 1.502 58.028 56.400 0.211 0.000 0.819 16 E CB -0.352 29.415 29.700 0.112 0.000 0.745 16 E HN 0.645 nan 8.360 nan 0.000 0.477 17 N N 0.892 119.656 118.700 0.107 0.000 2.396 17 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 17 N C 0.954 176.510 175.510 0.078 0.000 1.028 17 N CA 0.945 54.036 53.050 0.069 0.000 0.893 17 N CB 0.143 38.669 38.487 0.065 0.000 0.967 17 N HN 0.102 nan 8.380 nan 0.000 0.440 18 D N 0.275 120.766 120.400 0.152 0.000 2.347 18 D HA -0.069 4.571 4.640 -0.000 0.000 0.213 18 D C 1.665 178.047 176.300 0.137 0.000 0.985 18 D CA 0.441 54.559 54.000 0.197 0.000 0.879 18 D CB 0.068 41.046 40.800 0.297 0.000 0.919 18 D HN 0.158 nan 8.370 nan 0.000 0.526 19 K N 2.126 122.420 120.400 -0.176 0.000 2.032 19 K HA -0.272 4.048 4.320 -0.000 0.000 0.218 19 K C 1.833 178.322 176.600 -0.184 0.000 1.054 19 K CA 1.847 57.705 56.287 -0.715 0.000 0.941 19 K CB -0.392 31.633 32.500 -0.791 0.000 0.720 19 K HN 0.119 nan 8.250 nan 0.000 0.449 20 E N -1.213 118.944 120.200 -0.072 0.000 2.097 20 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 20 E C 1.901 178.551 176.600 0.084 0.000 1.000 20 E CA 1.637 58.047 56.400 0.015 0.000 0.804 20 E CB -0.573 29.135 29.700 0.013 0.000 0.740 20 E HN 0.531 nan 8.360 nan 0.000 0.454 21 G N 0.230 109.097 108.800 0.113 0.000 2.404 21 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.214 21 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.214 21 G C 1.213 176.236 174.900 0.205 0.000 1.189 21 G CA 0.580 45.763 45.100 0.139 0.000 0.789 21 G HN 0.542 nan 8.290 nan 0.000 0.533 22 W N 1.121 122.484 121.300 0.104 0.000 2.321 22 W HA -0.182 4.478 4.660 -0.000 0.000 0.306 22 W C 2.683 179.320 176.519 0.196 0.000 1.217 22 W CA 1.943 59.399 57.345 0.184 0.000 1.257 22 W CB -0.076 29.598 29.460 0.356 0.000 1.145 22 W HN 0.315 nan 8.180 nan 0.000 0.509 23 Q N 0.287 120.340 119.800 0.421 0.000 2.167 23 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 23 Q C 2.493 178.552 176.000 0.099 0.000 0.970 23 Q CA 1.830 57.793 55.803 0.267 0.000 0.855 23 Q CB -0.364 28.571 28.738 0.329 0.000 0.911 23 Q HN 0.374 nan 8.270 nan 0.000 0.438 24 R N -0.004 120.540 120.500 0.074 0.000 2.081 24 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 24 R C 2.127 178.404 176.300 -0.040 0.000 1.131 24 R CA 1.345 57.463 56.100 0.030 0.000 0.960 24 R CB -0.211 30.115 30.300 0.044 0.000 0.856 24 R HN 0.321 nan 8.270 nan 0.000 0.436 25 L N -0.583 120.596 121.223 -0.073 0.000 2.056 25 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 25 L C 2.494 179.188 176.870 -0.294 0.000 1.078 25 L CA 1.161 55.901 54.840 -0.168 0.000 0.749 25 L CB -0.707 41.311 42.059 -0.068 0.000 0.901 25 L HN 0.468 nan 8.230 nan 0.000 0.433 26 W N 1.757 122.721 121.300 -0.560 0.000 2.338 26 W HA -0.296 4.364 4.660 -0.000 0.000 0.304 26 W C 2.261 178.649 176.519 -0.218 0.000 1.212 26 W CA 1.440 58.476 57.345 -0.514 0.000 1.264 26 W CB 0.107 29.076 29.460 -0.818 0.000 1.142 26 W HN 0.059 nan 8.180 nan 0.000 0.512 27 K N 0.521 120.852 120.400 -0.115 0.000 2.057 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 27 K C 2.298 178.746 176.600 -0.254 0.000 1.050 27 K CA 2.000 58.176 56.287 -0.184 0.000 0.935 27 K CB -0.800 31.662 32.500 -0.064 0.000 0.715 27 K HN -0.084 nan 8.250 nan 0.000 0.439 28 S N -0.236 115.290 115.700 -0.289 0.000 2.382 28 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 28 S C 1.666 175.992 174.600 -0.457 0.000 1.027 28 S CA 1.107 59.099 58.200 -0.346 0.000 0.991 28 S CB -0.450 62.507 63.200 -0.406 0.000 0.823 28 S HN 0.366 nan 8.310 nan 0.000 0.469 29 Y N 2.376 122.183 120.300 -0.823 0.000 2.207 29 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 29 Y C 2.260 178.051 175.900 -0.182 0.000 1.156 29 Y CA 1.640 59.443 58.100 -0.496 0.000 1.182 29 Y CB -0.452 37.781 38.460 -0.378 0.000 0.979 29 Y HN 0.295 nan 8.280 nan 0.000 0.521 30 Q N -0.402 119.149 119.800 -0.415 0.000 2.123 30 Q HA -0.164 4.176 4.340 -0.000 0.000 0.199 30 Q C 1.717 177.501 176.000 -0.359 0.000 0.966 30 Q CA 1.355 56.816 55.803 -0.569 0.000 0.845 30 Q CB -0.075 28.204 28.738 -0.765 0.000 0.907 30 Q HN 0.498 nan 8.270 nan 0.000 0.439 31 D N 0.312 120.565 120.400 -0.244 0.000 2.144 31 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 31 D C 1.560 177.795 176.300 -0.108 0.000 0.984 31 D CA 0.797 54.706 54.000 -0.152 0.000 0.834 31 D CB -0.171 40.574 40.800 -0.092 0.000 0.955 31 D HN 0.157 nan 8.370 nan 0.000 0.465 32 F N 0.555 120.387 119.950 -0.197 0.000 2.113 32 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 32 F C 1.964 177.608 175.800 -0.260 0.000 1.103 32 F CA 1.232 59.120 58.000 -0.187 0.000 1.248 32 F CB -0.704 38.219 39.000 -0.129 0.000 0.999 32 F HN -0.079 nan 8.300 nan 0.000 0.475 33 Y N 0.885 120.802 120.300 -0.639 0.000 2.583 33 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 33 Y C 0.629 176.256 175.900 -0.454 0.000 1.157 33 Y CA 0.846 58.546 58.100 -0.666 0.000 1.315 33 Y CB -0.378 37.750 38.460 -0.553 0.000 1.021 33 Y HN 0.212 nan 8.280 nan 0.000 0.536 34 E N -0.531 119.518 120.200 -0.251 0.000 2.513 34 E HA -0.194 4.156 4.350 -0.000 0.000 0.257 34 E C -0.651 175.841 176.600 -0.179 0.000 1.098 34 E CA 0.380 56.665 56.400 -0.193 0.000 0.752 34 E CB -1.923 27.677 29.700 -0.167 0.000 1.324 34 E HN 0.282 nan 8.360 nan 0.000 0.403 35 V N -3.826 115.931 119.914 -0.261 0.000 3.158 35 V HA 0.855 4.975 4.120 -0.000 0.000 0.315 35 V C -0.035 175.821 176.094 -0.396 0.000 1.148 35 V CA -0.403 61.718 62.300 -0.299 0.000 1.042 35 V CB 2.369 33.964 31.823 -0.381 0.000 1.101 35 V HN 0.048 nan 8.190 nan 0.000 0.448 36 S N 0.914 116.420 115.700 -0.323 0.000 2.673 36 S HA 0.690 5.160 4.470 -0.000 0.000 0.256 36 S C -1.429 173.160 174.600 -0.019 0.000 1.141 36 S CA -0.396 57.659 58.200 -0.241 0.000 1.109 36 S CB 0.087 63.225 63.200 -0.102 0.000 1.101 36 S HN 0.557 nan 8.310 nan 0.000 0.471 37 F N 4.654 124.590 119.950 -0.024 0.000 2.379 37 F HA 0.530 5.057 4.527 -0.000 0.000 0.332 37 F C -1.529 174.332 175.800 0.102 0.000 1.096 37 F CA -2.684 55.352 58.000 0.060 0.000 1.105 37 F CB -0.040 39.039 39.000 0.131 0.000 1.189 37 F HN 0.334 nan 8.300 nan 0.000 0.515 38 P HA -0.026 nan 4.420 nan 0.000 0.269 38 P C 0.519 177.972 177.300 0.254 0.000 1.209 38 P CA -0.033 63.193 63.100 0.211 0.000 0.776 38 P CB 1.012 32.804 31.700 0.153 0.000 0.876 39 D N 0.995 121.514 120.400 0.197 0.000 2.265 39 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 39 D C 0.612 177.034 176.300 0.204 0.000 0.977 39 D CA 1.017 55.144 54.000 0.212 0.000 0.871 39 D CB 0.132 41.019 40.800 0.145 0.000 0.925 39 D HN 0.237 nan 8.370 nan 0.000 0.485 40 D N 0.293 120.790 120.400 0.161 0.000 2.178 40 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 40 D C 2.032 178.433 176.300 0.169 0.000 0.980 40 D CA 0.233 54.307 54.000 0.123 0.000 0.842 40 D CB -0.221 40.620 40.800 0.067 0.000 0.948 40 D HN 0.262 nan 8.370 nan 0.000 0.472 41 L N 1.104 122.469 121.223 0.237 0.000 2.141 41 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 41 L C 1.178 178.221 176.870 0.289 0.000 1.094 41 L CA 1.692 56.705 54.840 0.289 0.000 0.763 41 L CB -0.452 41.795 42.059 0.315 0.000 0.908 41 L HN -0.159 nan 8.230 nan 0.000 0.437 42 D N -0.227 120.396 120.400 0.371 0.000 2.117 42 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 42 D C 1.750 178.126 176.300 0.126 0.000 0.987 42 D CA 1.528 55.721 54.000 0.321 0.000 0.829 42 D CB -0.349 40.730 40.800 0.464 0.000 0.961 42 D HN 0.398 nan 8.370 nan 0.000 0.460 43 D N -0.235 120.243 120.400 0.130 0.000 2.144 43 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 43 D C 1.848 178.185 176.300 0.061 0.000 0.978 43 D CA 0.402 54.443 54.000 0.070 0.000 0.833 43 D CB -0.373 40.470 40.800 0.072 0.000 0.961 43 D HN 0.141 nan 8.370 nan 0.000 0.470 44 F N 2.428 122.310 119.950 -0.115 0.000 2.146 44 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 44 F C 1.878 177.461 175.800 -0.362 0.000 1.096 44 F CA 0.974 58.863 58.000 -0.186 0.000 1.275 44 F CB -0.483 38.435 39.000 -0.136 0.000 1.008 44 F HN -0.172 nan 8.300 nan 0.000 0.480 45 N N 0.056 118.452 118.700 -0.507 0.000 2.084 45 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 45 N C 1.986 176.501 175.510 -1.658 0.000 1.030 45 N CA 1.520 53.901 53.050 -1.115 0.000 0.849 45 N CB -1.083 36.881 38.487 -0.871 0.000 1.012 45 N HN 0.313 nan 8.380 nan 0.000 0.423 46 F N 1.386 120.630 119.950 -1.177 0.000 2.216 46 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 46 F C 2.279 177.746 175.800 -0.556 0.000 1.085 46 F CA 1.180 58.648 58.000 -0.887 0.000 1.326 46 F CB -0.456 38.189 39.000 -0.592 0.000 1.027 46 F HN 0.055 nan 8.300 nan 0.000 0.497 47 G N -0.320 108.296 108.800 -0.307 0.000 2.418 47 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 47 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 47 G C 1.828 176.537 174.900 -0.318 0.000 1.158 47 G CA 0.513 45.501 45.100 -0.187 0.000 0.771 47 G HN 0.260 nan 8.290 nan 0.000 0.545 48 R N -0.729 119.430 120.500 -0.567 0.000 2.090 48 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 48 R C 2.343 178.375 176.300 -0.446 0.000 1.110 48 R CA 0.836 56.599 56.100 -0.562 0.000 0.973 48 R CB -0.413 29.415 30.300 -0.786 0.000 0.869 48 R HN 0.319 nan 8.270 nan 0.000 0.440 49 F N 1.250 120.877 119.950 -0.539 0.000 2.069 49 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 49 F C 2.182 177.723 175.800 -0.432 0.000 1.113 49 F CA 0.977 58.645 58.000 -0.554 0.000 1.214 49 F CB -0.919 37.601 39.000 -0.801 0.000 0.978 49 F HN -0.062 nan 8.300 nan 0.000 0.474 50 L N -0.747 120.343 121.223 -0.222 0.000 2.291 50 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 50 L C 0.441 177.237 176.870 -0.124 0.000 1.120 50 L CA 0.578 55.324 54.840 -0.156 0.000 0.799 50 L CB -0.545 41.451 42.059 -0.106 0.000 0.925 50 L HN -0.012 nan 8.230 nan 0.000 0.446 51 D N 1.323 121.630 120.400 -0.156 0.000 2.352 51 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 51 D C -1.358 174.861 176.300 -0.135 0.000 1.224 51 D CA -2.265 51.657 54.000 -0.131 0.000 0.879 51 D CB 1.276 41.990 40.800 -0.143 0.000 1.057 51 D HN -0.027 nan 8.370 nan 0.000 0.491 52 P HA -0.100 nan 4.420 nan 0.000 0.225 52 P C 0.402 177.674 177.300 -0.047 0.000 1.148 52 P CA 0.576 63.645 63.100 -0.052 0.000 0.779 52 P CB 0.500 32.181 31.700 -0.031 0.000 0.780 53 N N -0.262 118.398 118.700 -0.067 0.000 2.398 53 N HA 0.115 4.855 4.740 -0.000 0.000 0.188 53 N C 0.610 176.061 175.510 -0.097 0.000 1.122 53 N CA 0.309 53.325 53.050 -0.058 0.000 0.866 53 N CB 0.485 38.946 38.487 -0.043 0.000 0.970 53 N HN 0.318 nan 8.380 nan 0.000 0.462 54 I N 1.453 121.922 120.570 -0.168 0.000 2.382 54 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 54 I C 0.291 176.156 176.117 -0.419 0.000 1.007 54 I CA -0.654 60.498 61.300 -0.247 0.000 1.142 54 I CB 1.462 39.302 38.000 -0.266 0.000 1.289 54 I HN -0.389 nan 8.210 nan 0.000 0.453 55 K N 7.289 127.436 120.400 -0.421 0.000 3.387 55 K HA 0.134 4.454 4.320 -0.000 0.000 0.300 55 K C -0.359 175.505 176.600 -1.226 0.000 0.980 55 K CA 0.371 56.201 56.287 -0.762 0.000 1.098 55 K CB -0.312 32.017 32.500 -0.283 0.000 1.227 55 K HN 0.595 nan 8.250 nan 0.000 0.367 56 M N 0.881 119.754 119.600 -1.211 0.000 2.197 56 M HA 0.311 4.791 4.480 -0.000 0.000 0.301 56 M C -1.647 174.170 176.300 -0.805 0.000 0.987 56 M CA -0.525 54.303 55.300 -0.787 0.000 0.921 56 M CB 1.597 33.960 32.600 -0.395 0.000 1.569 56 M HN 0.083 nan 8.290 nan 0.000 0.431 57 W N 2.703 123.793 121.300 -0.349 0.000 2.967 57 W HA 0.854 5.514 4.660 -0.000 0.000 0.342 57 W C -1.005 174.907 176.519 -1.010 0.000 1.162 57 W CA -1.149 55.836 57.345 -0.599 0.000 1.085 57 W CB 1.825 30.888 29.460 -0.662 0.000 1.460 57 W HN 0.732 nan 8.180 nan 0.000 0.584 58 A N 0.560 123.043 122.820 -0.563 0.000 2.488 58 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 58 A C -1.339 176.214 177.584 -0.052 0.000 1.045 58 A CA -0.460 51.200 52.037 -0.628 0.000 0.703 58 A CB 1.093 19.069 19.000 -1.708 0.000 1.271 58 A HN 0.719 nan 8.150 nan 0.000 0.400 59 A N 0.901 123.770 122.820 0.082 0.000 2.322 59 A HA 0.924 5.244 4.320 -0.000 0.000 0.327 59 A C -0.851 176.669 177.584 -0.107 0.000 1.134 59 A CA -0.732 51.218 52.037 -0.144 0.000 0.831 59 A CB 1.629 20.358 19.000 -0.452 0.000 1.288 59 A HN 1.960 nan 8.150 nan 0.000 0.472 60 V N -0.101 119.703 119.914 -0.183 0.000 2.841 60 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 60 V C -0.205 175.801 176.094 -0.146 0.000 1.090 60 V CA -0.070 62.191 62.300 -0.064 0.000 0.930 60 V CB 1.918 33.781 31.823 0.067 0.000 1.014 60 V HN 1.573 nan 8.190 nan 0.000 0.425 61 A N 5.574 128.334 122.820 -0.099 0.000 2.260 61 A HA 0.801 5.120 4.320 -0.000 0.000 0.308 61 A C -0.811 176.736 177.584 -0.063 0.000 1.254 61 A CA -0.339 51.631 52.037 -0.112 0.000 0.874 61 A CB 0.959 19.894 19.000 -0.108 0.000 1.153 61 A HN 0.887 nan 8.150 nan 0.000 0.527 62 V N 2.721 122.596 119.914 -0.066 0.000 2.769 62 V HA 0.292 4.412 4.120 -0.000 0.000 0.312 62 V C 0.105 176.177 176.094 -0.036 0.000 1.061 62 V CA -0.809 61.469 62.300 -0.036 0.000 0.931 62 V CB 1.888 33.695 31.823 -0.027 0.000 1.010 62 V HN 0.991 nan 8.190 nan 0.000 0.433 63 E N 1.535 121.722 120.200 -0.023 0.000 2.360 63 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 63 E C 0.493 177.082 176.600 -0.018 0.000 1.022 63 E CA -0.143 56.244 56.400 -0.022 0.000 0.887 63 E CB 1.037 30.728 29.700 -0.015 0.000 0.990 63 E HN 0.679 nan 8.360 nan 0.000 0.426 64 S N 1.694 117.383 115.700 -0.020 0.000 2.383 64 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 64 S C 1.977 176.572 174.600 -0.009 0.000 1.026 64 S CA 1.279 59.470 58.200 -0.015 0.000 0.981 64 S CB -0.094 63.096 63.200 -0.016 0.000 0.818 64 S HN 0.653 nan 8.310 nan 0.000 0.472 65 S N 2.455 118.150 115.700 -0.009 0.000 2.380 65 S HA -0.056 4.414 4.470 -0.000 0.000 0.213 65 S C 1.104 175.703 174.600 -0.002 0.000 1.037 65 S CA 0.766 58.963 58.200 -0.006 0.000 1.034 65 S CB -0.854 62.343 63.200 -0.006 0.000 1.022 65 S HN 0.517 nan 8.310 nan 0.000 0.418 66 S N 1.134 116.833 115.700 -0.002 0.000 2.508 66 S HA 0.415 4.885 4.470 -0.000 0.000 0.284 66 S C -0.333 174.269 174.600 0.003 0.000 1.192 66 S CA -0.830 57.371 58.200 0.002 0.000 1.070 66 S CB 1.109 64.311 63.200 0.003 0.000 1.004 66 S HN 0.471 nan 8.310 nan 0.000 0.493 67 E N 1.270 121.474 120.200 0.007 0.000 2.888 67 E HA 0.008 4.358 4.350 -0.000 0.000 0.271 67 E C 0.044 176.654 176.600 0.015 0.000 1.527 67 E CA 0.019 56.424 56.400 0.010 0.000 1.700 67 E CB -0.079 29.629 29.700 0.015 0.000 1.410 67 E HN 0.479 nan 8.360 nan 0.000 0.445 68 K N 1.648 122.055 120.400 0.012 0.000 2.322 68 K HA 0.172 4.492 4.320 -0.000 0.000 0.283 68 K C -0.243 176.368 176.600 0.018 0.000 1.042 68 K CA -0.322 55.975 56.287 0.017 0.000 0.958 68 K CB 0.609 33.116 32.500 0.012 0.000 0.984 68 K HN 0.126 nan 8.250 nan 0.000 0.473 69 I N 7.057 127.648 120.570 0.035 0.000 2.396 69 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 69 I C 1.131 177.271 176.117 0.038 0.000 1.056 69 I CA 0.088 61.414 61.300 0.043 0.000 1.365 69 I CB 0.673 38.722 38.000 0.082 0.000 1.407 69 I HN 0.675 nan 8.210 nan 0.000 0.509 70 I N 2.358 122.939 120.570 0.019 0.000 4.439 70 I HA 0.519 4.689 4.170 -0.000 0.000 0.331 70 I C 0.607 176.726 176.117 0.004 0.000 1.345 70 I CA -0.204 61.102 61.300 0.010 0.000 1.193 70 I CB 0.721 38.709 38.000 -0.020 0.000 1.221 70 I HN 0.486 nan 8.210 nan 0.000 0.429 71 G N 1.988 110.791 108.800 0.003 0.000 2.660 71 G HA2 0.686 4.646 3.960 -0.000 0.000 0.294 71 G HA3 0.686 4.646 3.960 -0.000 0.000 0.294 71 G C -1.563 173.349 174.900 0.020 0.000 1.369 71 G CA -0.646 44.449 45.100 -0.009 0.000 0.912 71 G HN 0.122 nan 8.290 nan 0.000 0.479 72 M N 1.367 120.984 119.600 0.027 0.000 2.433 72 M HA 0.802 5.282 4.480 -0.000 0.000 0.290 72 M C -2.283 174.029 176.300 0.020 0.000 1.173 72 M CA -1.005 54.325 55.300 0.049 0.000 0.905 72 M CB 2.509 35.118 32.600 0.015 0.000 1.692 72 M HN 0.549 nan 8.290 nan 0.000 0.462 73 I N 4.247 124.852 120.570 0.058 0.000 2.571 73 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 73 I C -1.731 174.513 176.117 0.211 0.000 1.134 73 I CA -0.473 60.866 61.300 0.064 0.000 1.052 73 I CB 1.737 39.709 38.000 -0.046 0.000 1.237 73 I HN 0.741 nan 8.210 nan 0.000 0.435 74 N N 8.455 127.289 118.700 0.223 0.000 2.408 74 N HA 0.642 5.382 4.740 -0.000 0.000 0.280 74 N C -1.228 174.510 175.510 0.380 0.000 1.002 74 N CA -0.158 53.027 53.050 0.225 0.000 0.907 74 N CB 1.572 40.254 38.487 0.326 0.000 1.161 74 N HN 0.488 nan 8.380 nan 0.000 0.488 75 F N -0.249 119.806 119.950 0.176 0.000 2.662 75 F HA 0.843 5.370 4.527 0.000 0.000 0.312 75 F C -1.181 174.877 175.800 0.430 0.000 1.113 75 F CA -1.422 56.685 58.000 0.179 0.000 0.951 75 F CB 1.370 40.437 39.000 0.112 0.000 1.344 75 F HN 0.308 nan 8.300 nan 0.000 0.462 76 F N -0.316 119.865 119.950 0.385 0.000 2.686 76 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 76 F C -1.817 174.194 175.800 0.351 0.000 1.128 76 F CA -1.372 56.729 58.000 0.169 0.000 0.946 76 F CB 1.489 40.488 39.000 -0.001 0.000 1.336 76 F HN 0.701 nan 8.300 nan 0.000 0.457 77 N N 0.210 119.181 118.700 0.452 0.000 2.456 77 N HA 0.595 5.335 4.740 -0.000 0.000 0.288 77 N C -1.296 174.474 175.510 0.434 0.000 1.059 77 N CA -0.222 53.070 53.050 0.403 0.000 0.946 77 N CB 0.811 39.550 38.487 0.419 0.000 1.150 77 N HN 0.921 nan 8.380 nan 0.000 0.479 78 H N 0.838 120.109 119.070 0.335 0.000 3.016 78 H HA 0.427 4.983 4.556 -0.000 0.000 0.362 78 H C -0.673 174.771 175.328 0.193 0.000 1.233 78 H CA -0.979 55.231 56.048 0.271 0.000 1.124 78 H CB 0.563 30.528 29.762 0.338 0.000 1.850 78 H HN 0.325 nan 8.280 nan 0.000 0.549 79 M N 0.724 120.541 119.600 0.362 0.000 2.036 79 M HA 0.325 4.805 4.480 -0.000 0.000 0.276 79 M C -0.116 176.347 176.300 0.272 0.000 1.262 79 M CA 0.399 55.845 55.300 0.243 0.000 1.097 79 M CB 0.773 33.475 32.600 0.170 0.000 1.386 79 M HN 0.820 nan 8.290 nan 0.000 0.482 80 T N -0.887 113.766 114.554 0.164 0.000 3.291 80 T HA 0.215 4.565 4.350 -0.000 0.000 0.344 80 T C 0.457 175.236 174.700 0.131 0.000 1.293 80 T CA -0.449 61.733 62.100 0.136 0.000 1.108 80 T CB 0.903 69.829 68.868 0.095 0.000 1.231 80 T HN 0.852 nan 8.240 nan 0.000 0.474 81 T N 0.586 115.244 114.554 0.173 0.000 3.118 81 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 81 T C 1.084 175.888 174.700 0.173 0.000 1.139 81 T CA 0.338 62.529 62.100 0.153 0.000 1.085 81 T CB -0.245 68.725 68.868 0.170 0.000 0.934 81 T HN 0.650 nan 8.240 nan 0.000 0.518 82 W N 1.849 123.098 121.300 -0.084 0.000 3.256 82 W HA 0.525 5.185 4.660 -0.000 0.000 0.269 82 W C 0.284 176.724 176.519 -0.132 0.000 1.310 82 W CA -0.719 56.566 57.345 -0.099 0.000 1.673 82 W CB -0.161 29.258 29.460 -0.070 0.000 1.115 82 W HN 0.317 nan 8.180 nan 0.000 0.686 83 D N -3.363 117.050 120.400 0.023 0.000 2.653 83 D HA 0.135 4.775 4.640 -0.000 0.000 0.258 83 D C 0.170 176.398 176.300 -0.120 0.000 1.252 83 D CA -0.738 53.220 54.000 -0.069 0.000 0.777 83 D CB 0.344 41.188 40.800 0.073 0.000 1.339 83 D HN -0.240 nan 8.370 nan 0.000 0.422 84 F N 0.628 120.615 119.950 0.061 0.000 2.163 84 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 84 F C 1.287 177.123 175.800 0.060 0.000 1.094 84 F CA 0.559 58.591 58.000 0.053 0.000 1.290 84 F CB 0.016 39.039 39.000 0.038 0.000 1.017 84 F HN -0.091 nan 8.300 nan 0.000 0.483 85 K N 1.065 121.613 120.400 0.245 0.000 2.202 85 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 85 K C -0.511 176.167 176.600 0.129 0.000 1.010 85 K CA -0.730 55.657 56.287 0.166 0.000 0.940 85 K CB 0.527 33.109 32.500 0.137 0.000 0.983 85 K HN -0.112 nan 8.250 nan 0.000 0.475 86 D N 1.374 121.847 120.400 0.123 0.000 2.440 86 D HA 0.162 4.802 4.640 -0.000 0.000 0.269 86 D C 0.170 176.513 176.300 0.072 0.000 1.249 86 D CA -0.094 53.970 54.000 0.107 0.000 1.055 86 D CB 0.683 41.563 40.800 0.134 0.000 1.104 86 D HN 0.441 nan 8.370 nan 0.000 0.561 87 K N -0.910 119.493 120.400 0.004 0.000 2.439 87 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 87 K C -1.102 175.496 176.600 -0.004 0.000 1.032 87 K CA -0.792 55.492 56.287 -0.005 0.000 0.882 87 K CB 1.341 33.812 32.500 -0.049 0.000 1.420 87 K HN 0.298 nan 8.250 nan 0.000 0.455 88 I N 1.157 121.798 120.570 0.120 0.000 2.474 88 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 88 I C -1.548 174.674 176.117 0.176 0.000 1.005 88 I CA -1.124 60.288 61.300 0.187 0.000 1.113 88 I CB 1.794 39.961 38.000 0.278 0.000 1.289 88 I HN 0.577 nan 8.210 nan 0.000 0.436 89 Y N 7.050 127.239 120.300 -0.185 0.000 2.328 89 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 89 Y C -0.629 175.096 175.900 -0.293 0.000 0.960 89 Y CA -0.982 56.830 58.100 -0.481 0.000 1.134 89 Y CB 1.123 39.191 38.460 -0.654 0.000 1.166 89 Y HN 0.344 nan 8.280 nan 0.000 0.464 90 I N 6.937 127.151 120.570 -0.593 0.000 2.308 90 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 90 I C 0.851 176.496 176.117 -0.787 0.000 1.078 90 I CA 0.255 61.301 61.300 -0.424 0.000 1.292 90 I CB 0.678 38.472 38.000 -0.343 0.000 1.423 90 I HN 0.775 nan 8.210 nan 0.000 0.493 91 N N 3.984 122.395 118.700 -0.482 0.000 2.251 91 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 91 N C -0.225 175.341 175.510 0.093 0.000 1.019 91 N CA 0.775 53.690 53.050 -0.226 0.000 0.862 91 N CB 0.531 39.201 38.487 0.306 0.000 0.992 91 N HN 0.546 nan 8.380 nan 0.000 0.429 92 D N -0.162 120.309 120.400 0.119 0.000 2.601 92 D HA 0.374 5.014 4.640 -0.000 0.000 0.230 92 D C -1.487 174.801 176.300 -0.021 0.000 1.106 92 D CA -0.503 53.545 54.000 0.080 0.000 0.873 92 D CB 2.739 43.532 40.800 -0.012 0.000 1.515 92 D HN -0.052 nan 8.370 nan 0.000 0.468 93 L N 1.750 122.955 121.223 -0.029 0.000 2.614 93 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 93 L C -2.372 174.553 176.870 0.092 0.000 0.940 93 L CA -0.489 54.346 54.840 -0.008 0.000 0.903 93 L CB 1.847 43.889 42.059 -0.029 0.000 1.306 93 L HN 0.496 nan 8.230 nan 0.000 0.410 94 Y N 4.130 124.369 120.300 -0.102 0.000 2.482 94 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 94 Y C -1.732 174.114 175.900 -0.090 0.000 1.091 94 Y CA -0.708 57.354 58.100 -0.063 0.000 1.027 94 Y CB 2.122 40.582 38.460 0.001 0.000 1.306 94 Y HN 0.400 nan 8.280 nan 0.000 0.446 95 V N 4.896 124.417 119.914 -0.655 0.000 2.638 95 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 95 V C -0.716 175.016 176.094 -0.603 0.000 1.052 95 V CA -1.147 60.900 62.300 -0.422 0.000 0.885 95 V CB 1.770 33.406 31.823 -0.311 0.000 0.999 95 V HN 0.756 nan 8.190 nan 0.000 0.424 96 D N 2.380 122.654 120.400 -0.210 0.000 2.548 96 D HA -0.052 4.588 4.640 -0.000 0.000 0.231 96 D C 1.178 177.377 176.300 -0.167 0.000 1.142 96 D CA 0.618 54.570 54.000 -0.079 0.000 0.866 96 D CB 1.147 41.956 40.800 0.014 0.000 1.190 96 D HN 0.826 nan 8.370 nan 0.000 0.469 97 E N 2.024 122.159 120.200 -0.109 0.000 2.114 97 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 97 E C 0.875 177.423 176.600 -0.088 0.000 1.008 97 E CA 1.249 57.584 56.400 -0.110 0.000 0.810 97 E CB 0.168 29.843 29.700 -0.040 0.000 0.739 97 E HN 0.386 nan 8.360 nan 0.000 0.456 98 N N -0.480 118.187 118.700 -0.055 0.000 2.449 98 N HA 0.007 4.747 4.740 -0.000 0.000 0.191 98 N C 0.109 175.587 175.510 -0.054 0.000 1.161 98 N CA 0.442 53.465 53.050 -0.046 0.000 0.863 98 N CB 0.721 39.193 38.487 -0.025 0.000 0.980 98 N HN -0.002 nan 8.380 nan 0.000 0.458 99 S N -0.157 115.497 115.700 -0.076 0.000 2.819 99 S HA 0.228 4.698 4.470 -0.000 0.000 0.249 99 S C 0.585 175.121 174.600 -0.106 0.000 1.030 99 S CA -0.464 57.688 58.200 -0.079 0.000 1.052 99 S CB 1.259 64.417 63.200 -0.071 0.000 1.017 99 S HN 0.192 nan 8.310 nan 0.000 0.576 100 R N 0.876 121.302 120.500 -0.124 0.000 2.577 100 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 100 R C 0.422 176.657 176.300 -0.109 0.000 1.084 100 R CA -0.263 55.751 56.100 -0.143 0.000 1.163 100 R CB 0.381 30.576 30.300 -0.175 0.000 1.100 100 R HN 0.023 nan 8.270 nan 0.000 0.547 101 V N 0.360 120.207 119.914 -0.112 0.000 4.868 101 V HA -0.294 3.826 4.120 -0.000 0.000 0.274 101 V C 0.215 176.266 176.094 -0.072 0.000 0.450 101 V CA 1.690 63.937 62.300 -0.087 0.000 0.773 101 V CB -1.690 30.089 31.823 -0.075 0.000 0.704 101 V HN 0.949 nan 8.190 nan 0.000 1.326 102 K N -0.231 120.123 120.400 -0.077 0.000 2.536 102 K HA 0.507 4.826 4.320 -0.000 0.000 0.203 102 K C 1.378 177.938 176.600 -0.065 0.000 1.063 102 K CA 0.342 56.591 56.287 -0.064 0.000 1.063 102 K CB 1.299 33.761 32.500 -0.062 0.000 0.843 102 K HN 0.899 nan 8.250 nan 0.000 0.521 103 G N 1.283 110.039 108.800 -0.073 0.000 2.179 103 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 103 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 103 G C 1.034 175.881 174.900 -0.089 0.000 0.977 103 G CA 0.469 45.526 45.100 -0.073 0.000 0.641 103 G HN 0.384 nan 8.290 nan 0.000 0.533 104 A N 0.380 123.140 122.820 -0.100 0.000 1.858 104 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 104 A C 2.899 180.401 177.584 -0.136 0.000 1.190 104 A CA 2.527 54.496 52.037 -0.114 0.000 0.617 104 A CB -1.209 17.722 19.000 -0.115 0.000 0.827 104 A HN 1.670 nan 8.150 nan 0.000 0.443 105 G N -0.653 108.058 108.800 -0.148 0.000 2.476 105 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 105 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 105 G C 1.571 176.370 174.900 -0.169 0.000 1.164 105 G CA 1.428 46.430 45.100 -0.165 0.000 0.768 105 G HN 0.782 nan 8.290 nan 0.000 0.560 106 G N 0.564 109.281 108.800 -0.139 0.000 2.418 106 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 106 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 106 G C 1.837 176.643 174.900 -0.157 0.000 1.158 106 G CA 1.175 46.195 45.100 -0.133 0.000 0.771 106 G HN 0.498 nan 8.290 nan 0.000 0.545 107 K N -0.167 120.154 120.400 -0.131 0.000 2.097 107 K HA 0.077 4.397 4.320 -0.000 0.000 0.206 107 K C 2.470 178.980 176.600 -0.152 0.000 1.049 107 K CA 0.626 56.841 56.287 -0.120 0.000 0.933 107 K CB -0.250 32.190 32.500 -0.100 0.000 0.717 107 K HN 0.259 nan 8.250 nan 0.000 0.442 108 L N 0.804 121.912 121.223 -0.192 0.000 2.017 108 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 108 L C 2.299 178.987 176.870 -0.303 0.000 1.073 108 L CA 1.226 55.931 54.840 -0.224 0.000 0.745 108 L CB -0.356 41.574 42.059 -0.214 0.000 0.894 108 L HN 0.174 nan 8.230 nan 0.000 0.432 109 I N -0.793 119.531 120.570 -0.410 0.000 2.286 109 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 109 I C 2.557 178.170 176.117 -0.840 0.000 1.115 109 I CA 0.932 61.822 61.300 -0.685 0.000 1.392 109 I CB -0.245 37.295 38.000 -0.766 0.000 1.065 109 I HN 0.323 nan 8.210 nan 0.000 0.418 110 Q N 0.823 120.319 119.800 -0.506 0.000 2.167 110 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 110 Q C 1.992 177.878 176.000 -0.189 0.000 0.970 110 Q CA 1.645 57.263 55.803 -0.308 0.000 0.855 110 Q CB -0.410 28.259 28.738 -0.114 0.000 0.911 110 Q HN 0.497 nan 8.270 nan 0.000 0.438 111 F N -0.754 118.992 119.950 -0.338 0.000 2.134 111 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 111 F C 1.691 177.252 175.800 -0.400 0.000 1.097 111 F CA 1.197 58.999 58.000 -0.329 0.000 1.264 111 F CB -0.188 38.596 39.000 -0.359 0.000 1.001 111 F HN -0.066 nan 8.300 nan 0.000 0.479 112 V N -0.412 119.220 119.914 -0.470 0.000 2.407 112 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 112 V C 2.191 178.080 176.094 -0.342 0.000 1.055 112 V CA 1.687 63.562 62.300 -0.709 0.000 1.049 112 V CB -1.094 30.203 31.823 -0.877 0.000 0.662 112 V HN 0.334 nan 8.190 nan 0.000 0.455 113 Y N 0.959 121.074 120.300 -0.308 0.000 2.128 113 Y HA -0.188 4.361 4.550 -0.000 0.000 0.284 113 Y C 2.576 178.351 175.900 -0.208 0.000 1.154 113 Y CA 1.077 59.064 58.100 -0.188 0.000 1.149 113 Y CB -1.057 37.336 38.460 -0.113 0.000 0.976 113 Y HN 0.354 nan 8.280 nan 0.000 0.505 114 D N -0.082 120.262 120.400 -0.093 0.000 2.097 114 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 114 D C 1.994 178.147 176.300 -0.244 0.000 0.989 114 D CA 1.286 55.182 54.000 -0.173 0.000 0.827 114 D CB -0.155 40.505 40.800 -0.234 0.000 0.966 114 D HN 0.325 nan 8.370 nan 0.000 0.456 115 E N 0.768 120.722 120.200 -0.410 0.000 2.153 115 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 115 E C 2.071 178.542 176.600 -0.216 0.000 0.988 115 E CA 0.705 56.889 56.400 -0.360 0.000 0.811 115 E CB -0.290 29.125 29.700 -0.476 0.000 0.746 115 E HN 0.238 nan 8.360 nan 0.000 0.466 116 A N 1.713 124.438 122.820 -0.159 0.000 1.930 116 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 116 A C 1.805 179.362 177.584 -0.046 0.000 1.175 116 A CA 1.551 53.551 52.037 -0.061 0.000 0.627 116 A CB -0.253 18.749 19.000 0.003 0.000 0.815 116 A HN 0.063 nan 8.150 nan 0.000 0.443 117 D N 0.003 120.366 120.400 -0.061 0.000 2.117 117 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 117 D C 1.861 178.134 176.300 -0.045 0.000 0.987 117 D CA 1.322 55.294 54.000 -0.047 0.000 0.829 117 D CB -0.255 40.514 40.800 -0.052 0.000 0.961 117 D HN 0.484 nan 8.370 nan 0.000 0.460 118 K N 0.275 120.633 120.400 -0.069 0.000 2.097 118 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 118 K C 2.152 178.729 176.600 -0.038 0.000 1.050 118 K CA 0.495 56.748 56.287 -0.057 0.000 0.938 118 K CB -0.028 32.424 32.500 -0.080 0.000 0.718 118 K HN 0.148 nan 8.250 nan 0.000 0.442 119 L N -0.286 120.911 121.223 -0.044 0.000 2.478 119 L HA 0.046 4.386 4.340 -0.000 0.000 0.223 119 L C 1.184 178.072 176.870 0.030 0.000 1.140 119 L CA 0.522 55.359 54.840 -0.006 0.000 0.842 119 L CB -0.198 41.854 42.059 -0.013 0.000 0.953 119 L HN 0.457 nan 8.230 nan 0.000 0.452 120 G N 0.572 109.383 108.800 0.019 0.000 2.143 120 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 120 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 120 G C 0.437 175.367 174.900 0.051 0.000 0.981 120 G CA 0.382 45.502 45.100 0.033 0.000 0.665 120 G HN 0.381 nan 8.290 nan 0.000 0.528 121 T N -2.049 112.536 114.554 0.052 0.000 3.410 121 T HA 0.644 4.994 4.350 -0.000 0.000 0.328 121 T C -1.077 173.655 174.700 0.053 0.000 1.567 121 T CA -0.626 61.516 62.100 0.070 0.000 1.626 121 T CB 2.290 71.223 68.868 0.110 0.000 0.939 121 T HN 0.090 nan 8.240 nan 0.000 0.656 122 P HA -0.004 nan 4.420 nan 0.000 0.223 122 P C 0.767 178.071 177.300 0.007 0.000 1.151 122 P CA 0.314 63.414 63.100 0.001 0.000 0.787 122 P CB 0.189 31.879 31.700 -0.016 0.000 0.788 123 S N 0.722 116.444 115.700 0.037 0.000 2.686 123 S HA 0.202 4.672 4.470 -0.000 0.000 0.324 123 S C 0.015 174.690 174.600 0.125 0.000 1.172 123 S CA -0.426 57.804 58.200 0.050 0.000 1.127 123 S CB -1.081 62.142 63.200 0.038 0.000 1.338 123 S HN -0.183 nan 8.310 nan 0.000 0.547 124 V N 7.147 127.155 119.914 0.158 0.000 2.532 124 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 124 V C -0.344 175.987 176.094 0.394 0.000 1.041 124 V CA -0.660 61.822 62.300 0.303 0.000 0.926 124 V CB 1.067 33.125 31.823 0.390 0.000 0.992 124 V HN 0.822 nan 8.190 nan 0.000 0.457 125 Y N 2.826 123.268 120.300 0.236 0.000 2.670 125 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 125 Y C -1.285 174.821 175.900 0.344 0.000 1.185 125 Y CA -1.548 56.599 58.100 0.078 0.000 1.053 125 Y CB 1.338 39.757 38.460 -0.069 0.000 1.298 125 Y HN 0.729 nan 8.280 nan 0.000 0.459 126 W N 0.473 121.676 121.300 -0.161 0.000 2.826 126 W HA 0.722 5.381 4.660 -0.000 0.000 0.410 126 W C -1.983 174.544 176.519 0.013 0.000 1.128 126 W CA -1.302 55.892 57.345 -0.252 0.000 1.176 126 W CB 0.519 29.728 29.460 -0.420 0.000 1.475 126 W HN 1.149 nan 8.180 nan 0.000 0.588 127 C N 0.297 119.753 119.300 0.259 0.000 3.173 127 C HA 0.935 5.395 4.460 -0.000 0.000 0.310 127 C C -0.619 174.580 174.990 0.349 0.000 1.306 127 C CA -0.020 59.123 59.018 0.208 0.000 1.426 127 C CB 1.450 29.334 27.740 0.240 0.000 1.800 127 C HN 1.054 nan 8.230 nan 0.000 0.470 128 T N -0.181 114.570 114.554 0.329 0.000 2.841 128 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 128 T C -1.421 173.446 174.700 0.280 0.000 1.166 128 T CA -0.075 62.271 62.100 0.410 0.000 1.007 128 T CB 1.758 70.972 68.868 0.577 0.000 1.253 128 T HN 0.944 nan 8.240 nan 0.000 0.511 129 D N 1.497 122.055 120.400 0.264 0.000 2.390 129 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 129 D C 1.115 177.456 176.300 0.068 0.000 1.144 129 D CA 0.230 54.324 54.000 0.157 0.000 0.880 129 D CB 1.274 42.151 40.800 0.128 0.000 1.182 129 D HN 0.736 nan 8.370 nan 0.000 0.451 130 E N 1.635 121.859 120.200 0.040 0.000 2.187 130 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 130 E C 1.393 177.921 176.600 -0.121 0.000 1.004 130 E CA 1.427 57.825 56.400 -0.003 0.000 0.813 130 E CB 0.163 29.876 29.700 0.021 0.000 0.736 130 E HN 0.428 nan 8.360 nan 0.000 0.468 131 S N -0.121 115.507 115.700 -0.119 0.000 2.593 131 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 131 S C 0.791 175.168 174.600 -0.372 0.000 0.966 131 S CA -0.269 57.808 58.200 -0.204 0.000 0.914 131 S CB 0.072 63.262 63.200 -0.017 0.000 0.776 131 S HN 0.084 nan 8.310 nan 0.000 0.523 132 N N 1.871 120.408 118.700 -0.273 0.000 2.739 132 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 132 N C 0.150 175.507 175.510 -0.255 0.000 1.168 132 N CA 0.018 52.980 53.050 -0.146 0.000 1.055 132 N CB -0.164 38.344 38.487 0.034 0.000 1.393 132 N HN 0.473 nan 8.380 nan 0.000 0.514 133 H N 0.564 119.646 119.070 0.020 0.000 2.436 133 H HA 0.047 4.603 4.556 0.000 0.000 0.294 133 H C 1.958 177.254 175.328 -0.054 0.000 1.048 133 H CA 1.013 57.058 56.048 -0.005 0.000 1.353 133 H CB 0.425 30.189 29.762 0.003 0.000 1.414 133 H HN 0.386 nan 8.280 nan 0.000 0.536 134 R N 0.890 121.397 120.500 0.012 0.000 2.091 134 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 134 R C 2.199 178.391 176.300 -0.180 0.000 1.136 134 R CA 1.382 57.439 56.100 -0.072 0.000 0.959 134 R CB -0.213 30.031 30.300 -0.093 0.000 0.856 134 R HN 0.359 nan 8.270 nan 0.000 0.437 135 A N 0.419 123.087 122.820 -0.254 0.000 1.874 135 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 135 A C 1.983 179.137 177.584 -0.716 0.000 1.189 135 A CA 1.030 52.748 52.037 -0.532 0.000 0.615 135 A CB -0.349 18.353 19.000 -0.496 0.000 0.830 135 A HN 0.467 nan 8.150 nan 0.000 0.443 136 Q N -0.848 118.750 119.800 -0.337 0.000 2.291 136 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 136 Q C 1.665 177.651 176.000 -0.022 0.000 0.976 136 Q CA 0.753 56.510 55.803 -0.077 0.000 0.875 136 Q CB -0.265 28.525 28.738 0.086 0.000 0.927 136 Q HN 0.464 nan 8.270 nan 0.000 0.450 137 L N 0.264 121.444 121.223 -0.072 0.000 2.265 137 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 137 L C 1.813 178.663 176.870 -0.033 0.000 1.117 137 L CA 1.348 56.172 54.840 -0.027 0.000 0.782 137 L CB -0.352 41.680 42.059 -0.045 0.000 0.914 137 L HN 0.269 nan 8.230 nan 0.000 0.441 138 L N -2.862 118.296 121.223 -0.109 0.000 2.362 138 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 138 L C 2.197 179.149 176.870 0.136 0.000 1.060 138 L CA 1.058 55.865 54.840 -0.053 0.000 0.827 138 L CB -0.642 41.318 42.059 -0.164 0.000 1.027 138 L HN 0.209 nan 8.230 nan 0.000 0.474 139 Y N -0.011 120.375 120.300 0.144 0.000 2.207 139 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 139 Y C 2.569 178.638 175.900 0.281 0.000 1.156 139 Y CA 1.136 59.424 58.100 0.313 0.000 1.182 139 Y CB -0.395 38.337 38.460 0.453 0.000 0.979 139 Y HN 0.277 nan 8.280 nan 0.000 0.521 140 V N -1.539 118.574 119.914 0.333 0.000 2.759 140 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 140 V C 1.587 177.808 176.094 0.211 0.000 1.080 140 V CA 1.499 63.944 62.300 0.241 0.000 1.101 140 V CB -0.475 31.450 31.823 0.169 0.000 0.698 140 V HN 0.299 nan 8.190 nan 0.000 0.477 141 K N 1.077 121.597 120.400 0.200 0.000 2.098 141 K HA 0.112 4.431 4.320 -0.000 0.000 0.203 141 K C 2.043 178.766 176.600 0.205 0.000 1.051 141 K CA 1.456 57.840 56.287 0.161 0.000 0.957 141 K CB -0.027 32.538 32.500 0.109 0.000 0.738 141 K HN 0.589 nan 8.250 nan 0.000 0.447 142 V N -2.683 117.398 119.914 0.277 0.000 3.590 142 V HA 0.304 4.424 4.120 -0.000 0.000 0.265 142 V C 0.649 177.047 176.094 0.507 0.000 1.239 142 V CA 0.432 62.947 62.300 0.358 0.000 1.117 142 V CB 0.216 32.203 31.823 0.273 0.000 0.818 142 V HN 0.208 nan 8.190 nan 0.000 0.451 143 G N -0.114 108.968 108.800 0.470 0.000 2.782 143 G HA2 0.644 4.604 3.960 -0.000 0.000 0.304 143 G HA3 0.644 4.604 3.960 -0.000 0.000 0.304 143 G C -1.738 173.322 174.900 0.268 0.000 1.315 143 G CA -0.361 44.952 45.100 0.356 0.000 0.791 143 G HN 0.695 nan 8.290 nan 0.000 0.519 144 Y N -0.887 119.424 120.300 0.018 0.000 2.504 144 Y HA 0.731 5.281 4.550 -0.000 0.000 0.344 144 Y C -0.202 175.668 175.900 -0.050 0.000 1.023 144 Y CA -1.551 56.555 58.100 0.010 0.000 1.020 144 Y CB 1.774 40.238 38.460 0.006 0.000 1.282 144 Y HN 0.552 nan 8.280 nan 0.000 0.454 145 K N 3.458 123.920 120.400 0.103 0.000 2.351 145 K HA 0.565 4.885 4.320 -0.000 0.000 0.287 145 K C -0.141 176.502 176.600 0.072 0.000 1.068 145 K CA 0.097 56.397 56.287 0.021 0.000 0.998 145 K CB 0.060 32.611 32.500 0.087 0.000 0.968 145 K HN 0.927 nan 8.250 nan 0.000 0.464 146 A N 5.541 128.306 122.820 -0.092 0.000 2.386 146 A HA 0.248 4.568 4.320 -0.000 0.000 0.248 146 A C -1.800 175.803 177.584 0.032 0.000 1.082 146 A CA -1.212 50.824 52.037 -0.001 0.000 0.789 146 A CB 0.008 18.927 19.000 -0.135 0.000 1.025 146 A HN 0.778 nan 8.150 nan 0.000 0.490 147 P HA 0.185 nan 4.420 nan 0.000 0.220 147 P C -0.794 176.523 177.300 0.028 0.000 1.793 147 P CA 0.114 63.242 63.100 0.046 0.000 0.917 147 P CB -0.083 31.649 31.700 0.055 0.000 1.755 148 K N 0.921 121.326 120.400 0.009 0.000 2.267 148 K HA 0.534 4.854 4.320 -0.000 0.000 0.246 148 K C -0.005 176.605 176.600 0.017 0.000 0.954 148 K CA -1.072 55.219 56.287 0.007 0.000 0.824 148 K CB 2.083 34.564 32.500 -0.030 0.000 1.167 148 K HN 0.044 nan 8.250 nan 0.000 0.431 149 I N 2.611 123.207 120.570 0.043 0.000 2.406 149 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 149 I C -0.292 175.837 176.117 0.021 0.000 0.999 149 I CA -1.094 60.217 61.300 0.019 0.000 1.124 149 I CB 1.352 39.386 38.000 0.057 0.000 1.289 149 I HN 0.387 nan 8.210 nan 0.000 0.441 150 L N 7.887 129.075 121.223 -0.057 0.000 2.290 150 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 150 L C -1.204 175.573 176.870 -0.154 0.000 1.078 150 L CA 0.110 54.931 54.840 -0.031 0.000 0.815 150 L CB 0.365 42.421 42.059 -0.005 0.000 1.162 150 L HN 0.293 nan 8.230 nan 0.000 0.435 151 Y N 4.422 124.731 120.300 0.016 0.000 2.364 151 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 151 Y C -0.106 175.808 175.900 0.023 0.000 0.975 151 Y CA -0.557 57.555 58.100 0.020 0.000 1.089 151 Y CB 1.657 40.124 38.460 0.013 0.000 1.192 151 Y HN 0.481 nan 8.280 nan 0.000 0.454 152 K N 2.470 122.972 120.400 0.170 0.000 2.328 152 K HA 0.467 4.787 4.320 -0.000 0.000 0.246 152 K C -0.709 175.984 176.600 0.155 0.000 0.955 152 K CA -1.288 55.079 56.287 0.133 0.000 0.817 152 K CB 2.381 34.945 32.500 0.106 0.000 1.208 152 K HN 0.578 nan 8.250 nan 0.000 0.432 153 R N 2.222 122.802 120.500 0.133 0.000 2.570 153 R HA 0.016 4.356 4.340 -0.000 0.000 0.277 153 R C -0.602 175.843 176.300 0.241 0.000 1.039 153 R CA 0.060 56.249 56.100 0.149 0.000 1.065 153 R CB 0.471 30.808 30.300 0.062 0.000 0.964 153 R HN 0.434 nan 8.270 nan 0.000 0.428 154 K N 2.577 123.092 120.400 0.192 0.000 2.484 154 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 154 K C 0.859 177.548 176.600 0.149 0.000 1.013 154 K CA 1.090 57.466 56.287 0.148 0.000 1.029 154 K CB 0.483 33.043 32.500 0.100 0.000 0.902 154 K HN 0.967 nan 8.250 nan 0.000 0.481 155 G N 1.765 110.575 108.800 0.017 0.000 2.195 155 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 155 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 155 G C -0.487 174.144 174.900 -0.448 0.000 0.984 155 G CA -0.098 44.875 45.100 -0.211 0.000 0.633 155 G HN 0.556 nan 8.290 nan 0.000 0.525 156 Y N 0.000 120.315 120.300 0.024 0.000 2.660 156 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 156 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 156 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758