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 2yy1_1_A DATA FIRST_RESID 14 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS F 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.048 176.000 0.081 0.000 1.003 14 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 14 Q CB 0.000 28.541 28.738 -0.329 0.000 1.108 15 A N 4.014 126.841 122.820 0.010 0.000 2.425 15 A HA 0.620 4.944 4.320 0.008 0.000 0.242 15 A C -2.370 175.269 177.584 0.092 0.000 1.077 15 A CA -0.726 51.327 52.037 0.026 0.000 0.781 15 A CB -0.168 18.809 19.000 -0.039 0.000 1.020 15 A HN 0.501 nan 8.150 nan 0.000 0.494 16 P HA 0.290 nan 4.420 nan 0.000 0.277 16 P C -1.194 176.136 177.300 0.050 0.000 1.240 16 P CA 0.002 63.169 63.100 0.112 0.000 0.798 16 P CB 0.256 31.958 31.700 0.003 0.000 0.979 17 Y N 1.128 121.534 120.300 0.176 0.000 2.404 17 Y HA 0.276 4.831 4.550 0.007 0.000 0.344 17 Y C 0.447 176.371 175.900 0.040 0.000 0.995 17 Y CA -0.133 58.035 58.100 0.113 0.000 1.201 17 Y CB 0.268 38.758 38.460 0.049 0.000 1.151 17 Y HN 0.043 nan 8.280 nan 0.000 0.517 18 L N 3.033 124.352 121.223 0.161 0.000 2.295 18 L HA 0.294 4.639 4.340 0.008 0.000 0.285 18 L C 0.561 177.474 176.870 0.072 0.000 1.035 18 L CA -0.749 54.150 54.840 0.099 0.000 0.806 18 L CB 1.358 43.445 42.059 0.047 0.000 1.214 18 L HN 0.749 nan 8.230 nan 0.000 0.426 19 S N 1.326 117.051 115.700 0.042 0.000 3.559 19 S HA -0.113 4.361 4.470 0.008 0.000 0.369 19 S C -2.172 172.424 174.600 -0.007 0.000 0.987 19 S CA -0.291 57.911 58.200 0.003 0.000 1.187 19 S CB -1.662 61.545 63.200 0.011 0.000 0.914 19 S HN 0.543 nan 8.310 nan 0.000 0.480 20 P HA 0.524 nan 4.420 nan 0.000 0.275 20 P C 0.014 177.292 177.300 -0.037 0.000 1.228 20 P CA -0.244 62.817 63.100 -0.065 0.000 0.786 20 P CB 0.564 31.993 31.700 -0.451 0.000 0.927 21 A N 2.268 125.125 122.820 0.061 0.000 2.304 21 A HA 0.547 4.871 4.320 0.008 0.000 0.271 21 A C -0.024 177.608 177.584 0.080 0.000 1.091 21 A CA -0.356 51.710 52.037 0.049 0.000 0.812 21 A CB 0.205 19.242 19.000 0.062 0.000 1.056 21 A HN 0.474 nan 8.150 nan 0.000 0.489 22 V N -0.118 119.821 119.914 0.042 0.000 2.604 22 V HA 0.724 4.849 4.120 0.008 0.000 0.305 22 V C -2.224 173.899 176.094 0.048 0.000 1.043 22 V CA -1.795 60.540 62.300 0.058 0.000 0.888 22 V CB 0.918 32.745 31.823 0.006 0.000 0.995 22 V HN 0.891 nan 8.190 nan 0.000 0.429 23 P HA 0.372 nan 4.420 nan 0.000 0.270 23 P C -1.195 176.196 177.300 0.151 0.000 1.223 23 P CA 0.108 63.263 63.100 0.091 0.000 0.785 23 P CB 0.776 32.512 31.700 0.061 0.000 0.923 24 F N -0.088 119.850 119.950 -0.019 0.000 2.601 24 F HA 0.530 5.062 4.527 0.008 0.000 0.309 24 F C -1.321 174.462 175.800 -0.027 0.000 1.089 24 F CA -0.293 57.684 58.000 -0.038 0.000 0.940 24 F CB 2.164 41.117 39.000 -0.079 0.000 1.273 24 F HN 0.275 nan 8.300 nan 0.000 0.450 25 S N 2.260 117.249 115.700 -1.186 0.000 2.614 25 S HA 0.797 5.271 4.470 0.008 0.000 0.275 25 S C -0.747 173.174 174.600 -1.131 0.000 1.161 25 S CA -0.569 57.160 58.200 -0.784 0.000 0.969 25 S CB 1.638 64.811 63.200 -0.045 0.000 1.059 25 S HN 1.106 nan 8.310 nan 0.000 0.482 26 G N 1.245 109.567 108.800 -0.796 0.000 2.706 26 G HA2 0.578 4.543 3.960 0.008 0.000 0.297 26 G HA3 0.578 4.543 3.960 0.008 0.000 0.297 26 G C -0.836 174.068 174.900 0.006 0.000 1.403 26 G CA -0.499 44.386 45.100 -0.357 0.000 0.954 26 G HN 0.509 nan 8.290 nan 0.000 0.500 27 T N 1.447 116.126 114.554 0.209 0.000 2.919 27 T HA 0.280 4.635 4.350 0.008 0.000 0.302 27 T C 0.519 175.310 174.700 0.151 0.000 1.031 27 T CA 0.445 62.611 62.100 0.110 0.000 1.127 27 T CB 0.567 69.533 68.868 0.163 0.000 0.952 27 T HN 0.270 nan 8.240 nan 0.000 0.540 28 I N 3.562 124.162 120.570 0.050 0.000 2.307 28 I HA 0.164 4.338 4.170 0.008 0.000 0.287 28 I C 0.661 176.725 176.117 -0.088 0.000 1.054 28 I CA -0.548 60.733 61.300 -0.032 0.000 1.218 28 I CB 0.853 38.931 38.000 0.131 0.000 1.398 28 I HN 0.538 nan 8.210 nan 0.000 0.475 29 Q N 4.407 124.093 119.800 -0.191 0.000 2.263 29 Q HA 0.152 4.497 4.340 0.008 0.000 0.289 29 Q C 1.287 177.246 176.000 -0.069 0.000 1.061 29 Q CA 1.107 56.843 55.803 -0.112 0.000 0.927 29 Q CB 0.540 29.194 28.738 -0.139 0.000 1.154 29 Q HN 0.991 nan 8.270 nan 0.000 0.378 30 G N 1.924 110.713 108.800 -0.018 0.000 2.225 30 G HA2 -0.226 3.738 3.960 0.008 0.000 0.254 30 G HA3 -0.226 3.738 3.960 0.008 0.000 0.254 30 G C 0.497 175.418 174.900 0.035 0.000 0.988 30 G CA -0.127 44.980 45.100 0.011 0.000 0.625 30 G HN 1.417 nan 8.290 nan 0.000 0.527 31 G N -0.990 107.830 108.800 0.034 0.000 2.814 31 G HA2 0.060 4.025 3.960 0.008 0.000 0.677 31 G HA3 0.060 4.025 3.960 0.008 0.000 0.677 31 G C 0.011 174.958 174.900 0.077 0.000 1.429 31 G CA -0.259 44.881 45.100 0.067 0.000 0.868 31 G HN 1.273 nan 8.290 nan 0.000 0.553 32 L N 1.109 122.400 121.223 0.113 0.000 2.483 32 L HA 0.373 4.718 4.340 0.008 0.000 0.276 32 L C 1.130 178.008 176.870 0.014 0.000 1.213 32 L CA 0.335 55.226 54.840 0.086 0.000 0.843 32 L CB 0.476 42.607 42.059 0.119 0.000 1.107 32 L HN 0.823 nan 8.230 nan 0.000 0.487 33 Q N 0.923 120.683 119.800 -0.066 0.000 2.416 33 Q HA 0.321 4.665 4.340 0.008 0.000 0.281 33 Q C -1.438 174.446 176.000 -0.194 0.000 1.067 33 Q CA -1.088 54.679 55.803 -0.059 0.000 0.809 33 Q CB 2.130 30.873 28.738 0.008 0.000 1.418 33 Q HN 0.399 nan 8.270 nan 0.000 0.411 34 D N 0.142 120.471 120.400 -0.117 0.000 2.493 34 D HA 0.214 4.858 4.640 0.008 0.000 0.240 34 D C 1.072 177.304 176.300 -0.113 0.000 1.142 34 D CA 2.530 56.419 54.000 -0.185 0.000 0.872 34 D CB 0.374 41.179 40.800 0.007 0.000 1.173 34 D HN 0.822 nan 8.370 nan 0.000 0.467 35 G N 2.729 111.444 108.800 -0.142 0.000 2.217 35 G HA2 -0.268 3.697 3.960 0.008 0.000 0.246 35 G HA3 -0.268 3.697 3.960 0.008 0.000 0.246 35 G C 0.313 175.190 174.900 -0.039 0.000 0.990 35 G CA 0.227 45.285 45.100 -0.069 0.000 0.627 35 G HN 0.625 nan 8.290 nan 0.000 0.522 36 L N 1.374 122.566 121.223 -0.052 0.000 2.410 36 L HA 0.629 4.974 4.340 0.008 0.000 0.273 36 L C 0.373 177.275 176.870 0.053 0.000 1.152 36 L CA 0.272 55.127 54.840 0.025 0.000 0.855 36 L CB 1.166 43.251 42.059 0.042 0.000 1.129 36 L HN 0.379 nan 8.230 nan 0.000 0.463 37 Q N 5.123 124.990 119.800 0.111 0.000 2.341 37 Q HA 0.457 4.802 4.340 0.008 0.000 0.268 37 Q C -1.477 174.637 176.000 0.190 0.000 1.013 37 Q CA -0.759 55.123 55.803 0.132 0.000 0.798 37 Q CB 1.154 29.947 28.738 0.093 0.000 1.253 37 Q HN 0.590 nan 8.270 nan 0.000 0.457 38 I N 3.504 124.228 120.570 0.258 0.000 2.336 38 I HA 0.321 4.495 4.170 0.008 0.000 0.292 38 I C -0.089 176.183 176.117 0.259 0.000 0.991 38 I CA -0.372 61.081 61.300 0.254 0.000 1.227 38 I CB 1.329 39.592 38.000 0.438 0.000 1.366 38 I HN 0.585 nan 8.210 nan 0.000 0.466 39 T N 5.955 120.578 114.554 0.115 0.000 2.771 39 T HA 0.525 4.880 4.350 0.008 0.000 0.281 39 T C -0.034 174.668 174.700 0.003 0.000 0.982 39 T CA -0.419 61.745 62.100 0.108 0.000 0.978 39 T CB 1.766 70.721 68.868 0.145 0.000 0.930 39 T HN 0.250 nan 8.240 nan 0.000 0.447 40 V N 4.397 124.327 119.914 0.026 0.000 2.350 40 V HA 0.409 4.533 4.120 0.008 0.000 0.285 40 V C -0.014 175.955 176.094 -0.208 0.000 1.014 40 V CA -1.005 61.253 62.300 -0.069 0.000 0.831 40 V CB 1.139 33.066 31.823 0.172 0.000 1.000 40 V HN 0.842 nan 8.190 nan 0.000 0.433 41 N N 3.506 121.830 118.700 -0.625 0.000 2.424 41 N HA 0.748 5.493 4.740 0.008 0.000 0.271 41 N C -0.049 175.061 175.510 -0.667 0.000 0.985 41 N CA 0.038 52.665 53.050 -0.705 0.000 0.921 41 N CB 1.526 39.373 38.487 -1.067 0.000 1.149 41 N HN 0.866 nan 8.380 nan 0.000 0.492 42 G N 0.624 108.833 108.800 -0.985 0.000 2.663 42 G HA2 0.553 4.517 3.960 0.008 0.000 0.299 42 G HA3 0.553 4.517 3.960 0.008 0.000 0.299 42 G C -1.608 172.571 174.900 -1.201 0.000 1.372 42 G CA -0.524 44.029 45.100 -0.911 0.000 0.781 42 G HN 0.394 nan 8.290 nan 0.000 0.491 43 T N 0.155 114.318 114.554 -0.652 0.000 2.928 43 T HA 0.474 4.828 4.350 0.008 0.000 0.296 43 T C -0.405 174.169 174.700 -0.211 0.000 1.000 43 T CA -0.337 61.542 62.100 -0.368 0.000 0.989 43 T CB 1.789 70.508 68.868 -0.248 0.000 1.005 43 T HN 0.499 nan 8.240 nan 0.000 0.442 44 V N 4.871 124.755 119.914 -0.049 0.000 2.470 44 V HA 0.249 4.373 4.120 0.008 0.000 0.276 44 V C 0.467 176.449 176.094 -0.186 0.000 1.040 44 V CA -0.354 61.848 62.300 -0.164 0.000 1.008 44 V CB 0.078 31.804 31.823 -0.161 0.000 0.990 44 V HN 0.685 nan 8.190 nan 0.000 0.477 45 L N 3.804 124.911 121.223 -0.194 0.000 2.439 45 L HA 0.468 4.812 4.340 0.008 0.000 0.259 45 L C 0.464 177.236 176.870 -0.164 0.000 1.129 45 L CA -0.158 54.590 54.840 -0.153 0.000 0.803 45 L CB 1.264 43.250 42.059 -0.122 0.000 1.161 45 L HN 0.589 nan 8.230 nan 0.000 0.462 46 S N -0.286 115.342 115.700 -0.121 0.000 2.449 46 S HA 0.432 4.907 4.470 0.008 0.000 0.310 46 S C 0.185 174.739 174.600 -0.076 0.000 1.096 46 S CA -0.502 57.634 58.200 -0.107 0.000 1.095 46 S CB 1.569 64.719 63.200 -0.084 0.000 1.007 46 S HN 0.715 nan 8.310 nan 0.000 0.474 47 S N 0.334 115.995 115.700 -0.066 0.000 2.581 47 S HA -0.161 4.313 4.470 0.008 0.000 0.264 47 S C 0.998 175.575 174.600 -0.039 0.000 1.362 47 S CA 1.006 59.179 58.200 -0.045 0.000 1.150 47 S CB -1.507 61.670 63.200 -0.038 0.000 1.424 47 S HN 0.719 nan 8.310 nan 0.000 0.682 48 S N 0.535 116.206 115.700 -0.049 0.000 2.582 48 S HA 0.680 5.155 4.470 0.008 0.000 0.159 48 S C 1.155 175.742 174.600 -0.021 0.000 0.918 48 S CA 0.903 59.083 58.200 -0.034 0.000 1.287 48 S CB 0.075 63.250 63.200 -0.042 0.000 0.667 48 S HN 0.886 nan 8.310 nan 0.000 0.462 49 G N -0.595 108.195 108.800 -0.015 0.000 3.135 49 G HA2 0.437 4.401 3.960 0.008 0.000 0.159 49 G HA3 0.437 4.401 3.960 0.008 0.000 0.159 49 G C 0.336 175.241 174.900 0.008 0.000 1.244 49 G CA 0.620 45.723 45.100 0.004 0.000 0.965 49 G HN 0.724 nan 8.290 nan 0.000 0.599 50 T N -2.935 111.644 114.554 0.042 0.000 3.058 50 T HA 0.360 4.715 4.350 0.008 0.000 0.278 50 T C 0.513 175.314 174.700 0.168 0.000 0.974 50 T CA -0.107 62.044 62.100 0.085 0.000 0.893 50 T CB 0.050 68.957 68.868 0.064 0.000 1.138 50 T HN 0.816 nan 8.240 nan 0.000 0.529 51 R N 0.280 120.857 120.500 0.129 0.000 2.710 51 R HA 0.738 5.083 4.340 0.008 0.000 0.270 51 R C -1.692 174.700 176.300 0.154 0.000 1.021 51 R CA -1.173 54.988 56.100 0.102 0.000 0.889 51 R CB 1.063 31.317 30.300 -0.077 0.000 1.243 51 R HN 0.214 nan 8.270 nan 0.000 0.464 52 F N -0.903 119.012 119.950 -0.058 0.000 2.685 52 F HA 0.950 5.481 4.527 0.006 0.000 0.315 52 F C -1.798 173.919 175.800 -0.138 0.000 1.126 52 F CA -0.878 57.080 58.000 -0.069 0.000 0.950 52 F CB 1.831 40.803 39.000 -0.047 0.000 1.360 52 F HN 0.943 nan 8.300 nan 0.000 0.469 53 A N 1.077 123.912 122.820 0.026 0.000 2.606 53 A HA 0.780 5.104 4.320 0.008 0.000 0.293 53 A C -2.209 175.397 177.584 0.036 0.000 1.082 53 A CA -0.818 51.106 52.037 -0.188 0.000 0.685 53 A CB 1.692 20.567 19.000 -0.208 0.000 1.284 53 A HN 1.034 nan 8.150 nan 0.000 0.408 54 V N 2.478 122.356 119.914 -0.060 0.000 2.487 54 V HA 0.488 4.613 4.120 0.008 0.000 0.298 54 V C -0.874 175.038 176.094 -0.304 0.000 1.028 54 V CA -0.860 61.369 62.300 -0.119 0.000 0.860 54 V CB 1.817 33.603 31.823 -0.061 0.000 0.991 54 V HN 0.831 nan 8.190 nan 0.000 0.427 55 N N 3.626 122.126 118.700 -0.333 0.000 2.314 55 N HA 0.525 5.270 4.740 0.008 0.000 0.294 55 N C -1.398 173.832 175.510 -0.467 0.000 1.029 55 N CA -0.343 52.553 53.050 -0.257 0.000 0.845 55 N CB 2.354 40.841 38.487 0.000 0.000 1.321 55 N HN 0.445 nan 8.380 nan 0.000 0.481 56 F N 2.100 121.987 119.950 -0.105 0.000 2.313 56 F HA 0.253 4.784 4.527 0.007 0.000 0.369 56 F C 0.947 176.784 175.800 0.061 0.000 1.109 56 F CA -0.539 57.455 58.000 -0.011 0.000 1.132 56 F CB 0.824 39.845 39.000 0.036 0.000 1.291 56 F HN 0.294 nan 8.300 nan 0.000 0.496 57 Q N 0.492 120.353 119.800 0.100 0.000 2.633 57 Q HA 0.678 5.022 4.340 0.008 0.000 0.292 57 Q C -1.246 174.764 176.000 0.018 0.000 1.089 57 Q CA -1.175 54.662 55.803 0.057 0.000 0.811 57 Q CB 1.952 30.678 28.738 -0.019 0.000 1.472 57 Q HN 0.283 nan 8.270 nan 0.000 0.464 58 T N 0.900 115.452 114.554 -0.003 0.000 2.770 58 T HA 0.623 4.977 4.350 0.008 0.000 0.297 58 T C 0.023 174.678 174.700 -0.074 0.000 0.997 58 T CA 0.390 62.477 62.100 -0.023 0.000 0.949 58 T CB 0.539 69.413 68.868 0.010 0.000 0.941 58 T HN 1.007 nan 8.240 nan 0.000 0.457 59 G N 2.132 110.842 108.800 -0.149 0.000 2.828 59 G HA2 -0.181 3.784 3.960 0.008 0.000 0.463 59 G HA3 -0.181 3.784 3.960 0.008 0.000 0.463 59 G C -0.031 174.709 174.900 -0.265 0.000 1.394 59 G CA -0.626 44.379 45.100 -0.158 0.000 0.862 59 G HN 0.587 nan 8.290 nan 0.000 0.540 60 F N 1.188 121.119 119.950 -0.032 0.000 2.776 60 F HA 0.153 4.685 4.527 0.008 0.000 0.300 60 F C 2.798 178.572 175.800 -0.045 0.000 1.116 60 F CA 1.113 59.081 58.000 -0.052 0.000 1.375 60 F CB 0.340 39.300 39.000 -0.066 0.000 1.109 60 F HN 0.601 nan 8.300 nan 0.000 0.585 61 S N 0.025 115.792 115.700 0.111 0.000 2.400 61 S HA -0.041 4.434 4.470 0.008 0.000 0.232 61 S C 2.085 176.697 174.600 0.020 0.000 1.025 61 S CA 0.970 59.203 58.200 0.054 0.000 0.993 61 S CB -0.932 62.284 63.200 0.026 0.000 0.808 61 S HN 0.573 nan 8.310 nan 0.000 0.478 62 G N 1.717 110.515 108.800 -0.004 0.000 2.143 62 G HA2 -0.315 3.649 3.960 0.008 0.000 0.248 62 G HA3 -0.315 3.649 3.960 0.008 0.000 0.248 62 G C 0.652 175.509 174.900 -0.073 0.000 0.991 62 G CA 0.447 45.533 45.100 -0.023 0.000 0.689 62 G HN 0.570 nan 8.290 nan 0.000 0.522 63 N N 0.194 118.846 118.700 -0.080 0.000 2.409 63 N HA 0.009 4.754 4.740 0.008 0.000 0.174 63 N C -0.563 174.844 175.510 -0.173 0.000 1.037 63 N CA 0.678 53.651 53.050 -0.128 0.000 0.898 63 N CB 0.298 38.737 38.487 -0.080 0.000 1.010 63 N HN 0.444 nan 8.380 nan 0.000 0.445 64 D N 1.059 121.389 120.400 -0.116 0.000 2.454 64 D HA 0.318 4.963 4.640 0.008 0.000 0.247 64 D C -0.572 175.696 176.300 -0.054 0.000 1.129 64 D CA -0.197 53.747 54.000 -0.093 0.000 0.877 64 D CB 1.602 42.378 40.800 -0.040 0.000 1.082 64 D HN 0.141 nan 8.370 nan 0.000 0.537 65 I N 1.954 122.479 120.570 -0.075 0.000 2.390 65 I HA 0.225 4.400 4.170 0.008 0.000 0.283 65 I C 1.349 177.568 176.117 0.170 0.000 1.016 65 I CA -0.548 60.776 61.300 0.041 0.000 1.151 65 I CB 1.932 39.946 38.000 0.023 0.000 1.293 65 I HN 0.302 nan 8.210 nan 0.000 0.458 66 A N 6.529 129.508 122.820 0.265 0.000 1.902 66 A HA -0.069 4.256 4.320 0.008 0.000 0.217 66 A C 0.571 178.476 177.584 0.535 0.000 1.181 66 A CA 1.627 53.902 52.037 0.397 0.000 0.623 66 A CB 0.095 19.372 19.000 0.462 0.000 0.818 66 A HN 0.552 nan 8.150 nan 0.000 0.443 67 F N -0.401 119.675 119.950 0.210 0.000 2.617 67 F HA 0.509 5.040 4.527 0.006 0.000 0.325 67 F C -1.076 174.769 175.800 0.076 0.000 1.179 67 F CA -1.935 56.051 58.000 -0.023 0.000 0.965 67 F CB 1.016 39.683 39.000 -0.555 0.000 1.232 67 F HN 0.230 nan 8.300 nan 0.000 0.461 68 H N 6.417 125.456 119.070 -0.050 0.000 2.581 68 H HA 0.419 4.980 4.556 0.008 0.000 0.308 68 H C -1.834 173.275 175.328 -0.364 0.000 1.040 68 H CA -0.589 55.384 56.048 -0.125 0.000 1.231 68 H CB 0.762 30.665 29.762 0.234 0.000 1.396 68 H HN 0.467 nan 8.280 nan 0.000 0.467 69 F N 5.639 125.044 119.950 -0.909 0.000 2.332 69 F HA 0.315 4.845 4.527 0.006 0.000 0.368 69 F C -0.814 174.538 175.800 -0.747 0.000 1.110 69 F CA -0.780 56.785 58.000 -0.725 0.000 1.087 69 F CB 0.508 39.214 39.000 -0.490 0.000 1.235 69 F HN 0.605 nan 8.300 nan 0.000 0.470 70 N N 7.675 125.738 118.700 -1.062 0.000 2.746 70 N HA 0.439 5.184 4.740 0.008 0.000 0.250 70 N C -3.117 171.830 175.510 -0.939 0.000 1.146 70 N CA -2.375 50.092 53.050 -0.972 0.000 0.828 70 N CB 1.247 39.234 38.487 -0.832 0.000 1.158 70 N HN 0.123 nan 8.380 nan 0.000 0.519 71 P HA 0.207 nan 4.420 nan 0.000 0.271 71 P C -0.898 175.899 177.300 -0.837 0.000 1.220 71 P CA 0.093 62.583 63.100 -1.017 0.000 0.768 71 P CB 0.594 31.546 31.700 -1.248 0.000 0.848 72 R N 2.880 122.866 120.500 -0.855 0.000 2.435 72 R HA 0.365 4.710 4.340 0.008 0.000 0.308 72 R C -0.615 175.317 176.300 -0.614 0.000 0.975 72 R CA -0.405 55.277 56.100 -0.697 0.000 0.867 72 R CB 0.450 30.209 30.300 -0.903 0.000 1.171 72 R HN 0.404 nan 8.270 nan 0.000 0.470 73 F N 2.930 122.758 119.950 -0.203 0.000 2.666 73 F HA 0.186 4.718 4.527 0.007 0.000 0.362 73 F C 0.176 175.940 175.800 -0.059 0.000 1.190 73 F CA 0.087 58.034 58.000 -0.088 0.000 1.328 73 F CB 0.090 39.070 39.000 -0.033 0.000 1.682 73 F HN 0.283 nan 8.300 nan 0.000 0.623 74 E N -0.907 119.299 120.200 0.011 0.000 2.383 74 E HA 0.265 4.619 4.350 0.008 0.000 0.275 74 E C -0.640 176.053 176.600 0.155 0.000 0.918 74 E CA -1.052 55.392 56.400 0.074 0.000 0.764 74 E CB 1.524 31.252 29.700 0.047 0.000 1.252 74 E HN 0.070 nan 8.360 nan 0.000 0.449 75 D N 0.453 120.934 120.400 0.135 0.000 2.983 75 D HA -0.232 4.413 4.640 0.008 0.000 0.225 75 D C 0.858 177.227 176.300 0.116 0.000 1.174 75 D CA 2.006 56.081 54.000 0.125 0.000 0.831 75 D CB -1.273 39.615 40.800 0.146 0.000 1.104 75 D HN 0.975 nan 8.370 nan 0.000 0.421 76 G N -1.539 107.328 108.800 0.111 0.000 2.253 76 G HA2 0.278 4.243 3.960 0.008 0.000 0.209 76 G HA3 0.278 4.243 3.960 0.008 0.000 0.209 76 G C 0.635 175.593 174.900 0.096 0.000 0.997 76 G CA 0.605 45.760 45.100 0.091 0.000 0.640 76 G HN 1.555 nan 8.290 nan 0.000 0.496 77 G N -0.689 108.182 108.800 0.119 0.000 3.338 77 G HA2 0.546 4.511 3.960 0.008 0.000 0.686 77 G HA3 0.546 4.511 3.960 0.008 0.000 0.686 77 G C -0.508 174.453 174.900 0.102 0.000 1.053 77 G CA 0.191 45.289 45.100 -0.003 0.000 0.852 77 G HN 2.242 nan 8.290 nan 0.000 0.545 78 Y N -1.365 118.832 120.300 -0.171 0.000 2.677 78 Y HA 0.737 5.290 4.550 0.006 0.000 0.334 78 Y C -0.809 174.972 175.900 -0.198 0.000 1.196 78 Y CA -1.642 56.388 58.100 -0.116 0.000 1.059 78 Y CB 0.870 39.286 38.460 -0.073 0.000 1.315 78 Y HN 0.803 nan 8.280 nan 0.000 0.455 79 V N 2.642 122.537 119.914 -0.031 0.000 2.513 79 V HA 0.650 4.775 4.120 0.008 0.000 0.299 79 V C -0.596 175.418 176.094 -0.134 0.000 1.035 79 V CA -0.906 61.243 62.300 -0.253 0.000 0.889 79 V CB 1.521 33.254 31.823 -0.151 0.000 0.988 79 V HN 0.717 nan 8.190 nan 0.000 0.440 80 V N 3.125 122.864 119.914 -0.292 0.000 2.435 80 V HA 0.455 4.580 4.120 0.008 0.000 0.290 80 V C -0.260 175.715 176.094 -0.197 0.000 1.030 80 V CA -0.345 61.872 62.300 -0.138 0.000 0.881 80 V CB 1.661 33.414 31.823 -0.117 0.000 0.983 80 V HN 1.005 nan 8.190 nan 0.000 0.445 81 C N 4.826 124.129 119.300 0.006 0.000 2.408 81 C HA 0.804 5.269 4.460 0.008 0.000 0.321 81 C C 0.078 175.216 174.990 0.246 0.000 1.245 81 C CA -0.541 58.538 59.018 0.101 0.000 1.523 81 C CB 1.044 28.958 27.740 0.289 0.000 2.178 81 C HN 0.965 nan 8.230 nan 0.000 0.488 82 N N 0.281 119.148 118.700 0.278 0.000 3.116 82 N HA 0.550 5.295 4.740 0.008 0.000 0.244 82 N C -1.485 174.400 175.510 0.625 0.000 1.485 82 N CA -0.192 53.153 53.050 0.491 0.000 0.884 82 N CB 2.117 40.827 38.487 0.372 0.000 1.415 82 N HN 0.575 nan 8.380 nan 0.000 0.524 83 T N 0.747 115.691 114.554 0.651 0.000 2.893 83 T HA 0.536 4.891 4.350 0.008 0.000 0.291 83 T C -0.736 174.142 174.700 0.296 0.000 1.028 83 T CA -0.536 61.865 62.100 0.501 0.000 0.995 83 T CB 1.502 70.646 68.868 0.459 0.000 1.051 83 T HN 0.392 nan 8.240 nan 0.000 0.470 84 R N 1.977 122.445 120.500 -0.053 0.000 2.476 84 R HA 0.395 4.740 4.340 0.008 0.000 0.305 84 R C -1.148 175.002 176.300 -0.249 0.000 0.965 84 R CA -0.535 55.271 56.100 -0.490 0.000 0.867 84 R CB 0.949 30.435 30.300 -1.355 0.000 1.176 84 R HN 0.622 nan 8.270 nan 0.000 0.447 85 Q N 3.258 122.953 119.800 -0.175 0.000 2.341 85 Q HA 0.267 4.611 4.340 0.008 0.000 0.268 85 Q C -0.653 175.281 176.000 -0.110 0.000 1.013 85 Q CA -0.802 54.946 55.803 -0.092 0.000 0.798 85 Q CB 1.743 30.470 28.738 -0.017 0.000 1.253 85 Q HN 0.682 nan 8.270 nan 0.000 0.457 86 N N 1.752 120.390 118.700 -0.104 0.000 2.740 86 N HA -0.241 4.503 4.740 0.008 0.000 0.248 86 N C 0.566 176.004 175.510 -0.120 0.000 1.062 86 N CA 1.213 54.210 53.050 -0.088 0.000 0.704 86 N CB -1.048 37.408 38.487 -0.051 0.000 0.968 86 N HN 1.163 nan 8.380 nan 0.000 0.547 87 G N -1.845 106.834 108.800 -0.202 0.000 2.179 87 G HA2 -0.319 3.646 3.960 0.008 0.000 0.260 87 G HA3 -0.319 3.646 3.960 0.008 0.000 0.260 87 G C -0.028 174.702 174.900 -0.284 0.000 0.977 87 G CA 0.523 45.477 45.100 -0.243 0.000 0.641 87 G HN 0.529 nan 8.290 nan 0.000 0.533 88 S N 0.180 115.734 115.700 -0.243 0.000 2.429 88 S HA 0.549 5.024 4.470 0.008 0.000 0.302 88 S C -0.274 174.226 174.600 -0.166 0.000 1.115 88 S CA -0.544 57.570 58.200 -0.144 0.000 1.095 88 S CB 0.682 63.856 63.200 -0.042 0.000 0.987 88 S HN 0.347 nan 8.310 nan 0.000 0.474 89 W N 2.149 123.461 121.300 0.020 0.000 2.287 89 W HA 0.518 5.183 4.660 0.008 0.000 0.313 89 W C 1.064 177.615 176.519 0.054 0.000 1.267 89 W CA -0.442 56.921 57.345 0.030 0.000 1.201 89 W CB 0.635 30.101 29.460 0.009 0.000 1.196 89 W HN 0.847 nan 8.180 nan 0.000 0.536 90 G N 3.172 112.190 108.800 0.364 0.000 2.531 90 G HA2 0.438 4.403 3.960 0.008 0.000 0.253 90 G HA3 0.438 4.403 3.960 0.008 0.000 0.253 90 G C -2.409 172.629 174.900 0.230 0.000 1.439 90 G CA -1.091 44.157 45.100 0.246 0.000 1.056 90 G HN 0.260 nan 8.290 nan 0.000 0.555 91 P HA 0.210 nan 4.420 nan 0.000 0.281 91 P C -0.560 176.838 177.300 0.165 0.000 1.252 91 P CA 0.027 63.208 63.100 0.135 0.000 0.778 91 P CB 1.291 33.049 31.700 0.096 0.000 0.895 92 E N 2.121 122.397 120.200 0.127 0.000 2.373 92 E HA 0.198 4.553 4.350 0.008 0.000 0.263 92 E C -0.195 176.483 176.600 0.130 0.000 1.073 92 E CA -0.324 56.156 56.400 0.134 0.000 0.894 92 E CB 0.850 30.588 29.700 0.064 0.000 1.008 92 E HN 0.445 nan 8.360 nan 0.000 0.420 93 E N 1.777 122.082 120.200 0.175 0.000 2.176 93 E HA 0.284 4.639 4.350 0.008 0.000 0.267 93 E C -0.747 175.915 176.600 0.104 0.000 0.893 93 E CA -0.640 55.849 56.400 0.149 0.000 0.761 93 E CB 1.281 31.128 29.700 0.246 0.000 1.133 93 E HN 0.230 nan 8.360 nan 0.000 0.409 94 R N 2.684 123.214 120.500 0.050 0.000 2.740 94 R HA 0.505 4.850 4.340 0.008 0.000 0.282 94 R C -0.633 175.672 176.300 0.009 0.000 0.969 94 R CA -0.962 55.166 56.100 0.047 0.000 0.918 94 R CB 2.256 32.567 30.300 0.018 0.000 1.175 94 R HN 0.288 nan 8.270 nan 0.000 0.464 95 K N 0.734 121.154 120.400 0.034 0.000 2.397 95 K HA 0.207 4.531 4.320 0.008 0.000 0.253 95 K C 0.299 176.972 176.600 0.121 0.000 0.932 95 K CA -0.342 55.940 56.287 -0.008 0.000 0.795 95 K CB 1.575 33.983 32.500 -0.154 0.000 1.159 95 K HN 0.717 nan 8.250 nan 0.000 0.424 96 T N -0.495 114.119 114.554 0.100 0.000 3.122 96 T HA 0.149 4.504 4.350 0.008 0.000 0.250 96 T C 0.057 174.988 174.700 0.385 0.000 1.067 96 T CA 0.029 62.259 62.100 0.216 0.000 0.966 96 T CB -0.382 68.581 68.868 0.158 0.000 1.002 96 T HN 0.576 nan 8.240 nan 0.000 0.542 97 H N 1.317 120.469 119.070 0.136 0.000 2.643 97 H HA 0.392 4.950 4.556 0.003 0.000 0.259 97 H C -0.474 174.931 175.328 0.129 0.000 1.298 97 H CA -1.163 54.958 56.048 0.123 0.000 1.301 97 H CB 0.626 30.462 29.762 0.125 0.000 1.422 97 H HN 0.153 nan 8.280 nan 0.000 0.521 98 M N 5.929 125.602 119.600 0.122 0.000 2.390 98 M HA 0.024 4.509 4.480 0.008 0.000 0.353 98 M C -1.678 174.534 176.300 -0.147 0.000 1.623 98 M CA -1.296 53.979 55.300 -0.042 0.000 1.065 98 M CB 0.578 33.123 32.600 -0.093 0.000 2.025 98 M HN 0.353 nan 8.290 nan 0.000 0.461 99 P HA 0.142 nan 4.420 nan 0.000 0.261 99 P C -0.930 175.972 177.300 -0.662 0.000 1.352 99 P CA 0.241 62.983 63.100 -0.596 0.000 0.891 99 P CB -0.033 31.088 31.700 -0.965 0.000 1.383 100 F N 0.398 120.262 119.950 -0.145 0.000 2.450 100 F HA 0.543 5.077 4.527 0.013 0.000 0.332 100 F C 0.700 176.627 175.800 0.212 0.000 1.093 100 F CA -0.643 57.373 58.000 0.026 0.000 1.003 100 F CB 1.930 40.999 39.000 0.116 0.000 1.151 100 F HN -0.242 nan 8.300 nan 0.000 0.474 101 Q N 3.006 123.037 119.800 0.384 0.000 2.304 101 Q HA 0.330 4.674 4.340 0.008 0.000 0.270 101 Q C -1.164 174.948 176.000 0.187 0.000 1.035 101 Q CA -0.964 54.995 55.803 0.260 0.000 0.781 101 Q CB 1.686 30.512 28.738 0.146 0.000 1.261 101 Q HN 0.587 nan 8.270 nan 0.000 0.444 102 K N 1.119 121.550 120.400 0.052 0.000 2.436 102 K HA 0.198 4.522 4.320 0.008 0.000 0.275 102 K C 0.772 177.360 176.600 -0.021 0.000 0.999 102 K CA 1.015 57.263 56.287 -0.066 0.000 0.980 102 K CB 0.379 32.760 32.500 -0.198 0.000 0.919 102 K HN 0.970 nan 8.250 nan 0.000 0.484 103 G N 1.847 110.625 108.800 -0.037 0.000 2.179 103 G HA2 -0.226 3.738 3.960 0.008 0.000 0.260 103 G HA3 -0.226 3.738 3.960 0.008 0.000 0.260 103 G C -0.039 174.854 174.900 -0.013 0.000 0.977 103 G CA -0.140 44.939 45.100 -0.034 0.000 0.641 103 G HN 0.419 nan 8.290 nan 0.000 0.533 104 M N 0.885 120.504 119.600 0.031 0.000 2.167 104 M HA 0.388 4.873 4.480 0.008 0.000 0.333 104 M C -2.674 173.654 176.300 0.047 0.000 1.030 104 M CA -2.376 52.953 55.300 0.047 0.000 0.963 104 M CB 1.189 33.843 32.600 0.091 0.000 1.589 104 M HN -0.136 nan 8.290 nan 0.000 0.431 105 P HA 0.307 nan 4.420 nan 0.000 0.271 105 P C -1.147 176.105 177.300 -0.080 0.000 1.218 105 P CA -0.019 62.969 63.100 -0.186 0.000 0.780 105 P CB 0.360 31.962 31.700 -0.164 0.000 0.901 106 F N -1.028 118.920 119.950 -0.004 0.000 2.629 106 F HA 0.643 5.175 4.527 0.008 0.000 0.316 106 F C -0.930 174.857 175.800 -0.022 0.000 1.081 106 F CA -1.355 56.658 58.000 0.021 0.000 0.954 106 F CB 1.078 40.163 39.000 0.141 0.000 1.337 106 F HN 0.003 nan 8.300 nan 0.000 0.474 107 D N 2.521 123.088 120.400 0.278 0.000 2.414 107 D HA 0.326 4.971 4.640 0.008 0.000 0.232 107 D C -1.317 175.101 176.300 0.197 0.000 1.070 107 D CA -0.047 54.042 54.000 0.148 0.000 0.839 107 D CB 2.126 42.964 40.800 0.063 0.000 1.079 107 D HN 0.534 nan 8.370 nan 0.000 0.521 108 L N 3.860 125.224 121.223 0.235 0.000 2.264 108 L HA 0.331 4.675 4.340 0.008 0.000 0.287 108 L C -1.015 175.781 176.870 -0.123 0.000 1.039 108 L CA -0.569 54.289 54.840 0.030 0.000 0.829 108 L CB 0.464 42.622 42.059 0.166 0.000 1.211 108 L HN 0.351 nan 8.230 nan 0.000 0.427 109 C N 5.266 124.425 119.300 -0.235 0.000 2.295 109 C HA 0.514 4.978 4.460 0.008 0.000 0.331 109 C C -0.274 174.547 174.990 -0.280 0.000 1.280 109 C CA -0.608 58.328 59.018 -0.138 0.000 1.746 109 C CB -0.222 27.494 27.740 -0.040 0.000 2.328 109 C HN 0.625 nan 8.230 nan 0.000 0.521 110 F N 3.923 123.925 119.950 0.086 0.000 2.375 110 F HA 0.482 5.015 4.527 0.011 0.000 0.361 110 F C 0.026 175.870 175.800 0.074 0.000 1.117 110 F CA -0.640 57.422 58.000 0.105 0.000 1.037 110 F CB 0.881 39.968 39.000 0.146 0.000 1.192 110 F HN 0.329 nan 8.300 nan 0.000 0.452 111 L N 5.424 126.753 121.223 0.177 0.000 2.265 111 L HA 0.600 4.945 4.340 0.008 0.000 0.289 111 L C -0.844 176.008 176.870 -0.029 0.000 1.033 111 L CA -0.538 54.337 54.840 0.059 0.000 0.814 111 L CB 1.063 43.126 42.059 0.007 0.000 1.203 111 L HN 0.309 nan 8.230 nan 0.000 0.423 112 V N 6.254 126.083 119.914 -0.140 0.000 2.406 112 V HA 0.417 4.542 4.120 0.008 0.000 0.272 112 V C 0.241 176.080 176.094 -0.425 0.000 1.043 112 V CA -0.351 61.697 62.300 -0.420 0.000 0.915 112 V CB 0.898 32.384 31.823 -0.562 0.000 0.988 112 V HN 0.839 nan 8.190 nan 0.000 0.466 113 Q N 2.049 121.585 119.800 -0.441 0.000 2.495 113 Q HA 0.352 4.697 4.340 0.008 0.000 0.283 113 Q C 1.197 177.045 176.000 -0.253 0.000 1.097 113 Q CA -0.228 55.394 55.803 -0.302 0.000 0.836 113 Q CB 1.940 30.543 28.738 -0.226 0.000 1.426 113 Q HN 0.794 nan 8.270 nan 0.000 0.459 114 S N -0.748 114.910 115.700 -0.071 0.000 2.400 114 S HA -0.133 4.341 4.470 0.008 0.000 0.232 114 S C 1.385 176.136 174.600 0.252 0.000 1.025 114 S CA 1.789 60.080 58.200 0.152 0.000 0.993 114 S CB -0.082 63.196 63.200 0.130 0.000 0.808 114 S HN 0.442 nan 8.310 nan 0.000 0.478 115 S N 1.408 117.136 115.700 0.046 0.000 2.505 115 S HA 0.212 4.687 4.470 0.008 0.000 0.216 115 S C 0.067 174.316 174.600 -0.586 0.000 1.018 115 S CA 0.086 58.274 58.200 -0.019 0.000 0.911 115 S CB 0.101 63.308 63.200 0.012 0.000 0.818 115 S HN 0.897 nan 8.310 nan 0.000 0.497 116 D N -0.724 119.143 120.400 -0.889 0.000 2.713 116 D HA 0.264 4.909 4.640 0.008 0.000 0.306 116 D C -1.447 174.302 176.300 -0.918 0.000 1.299 116 D CA -0.632 52.592 54.000 -1.292 0.000 0.823 116 D CB 0.189 40.123 40.800 -1.445 0.000 1.353 116 D HN -0.007 nan 8.370 nan 0.000 0.447 117 F N 0.010 119.588 119.950 -0.621 0.000 2.421 117 F HA 0.410 4.941 4.527 0.007 0.000 0.337 117 F C 0.799 176.476 175.800 -0.206 0.000 1.105 117 F CA -0.468 57.350 58.000 -0.303 0.000 1.049 117 F CB 1.606 40.437 39.000 -0.280 0.000 1.139 117 F HN -0.187 nan 8.300 nan 0.000 0.479 118 K N 3.295 123.734 120.400 0.065 0.000 2.307 118 K HA 0.517 4.841 4.320 0.008 0.000 0.263 118 K C -1.156 175.476 176.600 0.054 0.000 0.973 118 K CA -0.542 55.758 56.287 0.022 0.000 0.846 118 K CB 2.049 34.533 32.500 -0.026 0.000 1.100 118 K HN 0.324 nan 8.250 nan 0.000 0.438 119 V N 5.057 124.992 119.914 0.036 0.000 2.357 119 V HA 0.407 4.531 4.120 0.008 0.000 0.284 119 V C -0.387 175.659 176.094 -0.080 0.000 1.018 119 V CA -0.818 61.411 62.300 -0.119 0.000 0.841 119 V CB 1.113 32.867 31.823 -0.114 0.000 0.991 119 V HN 0.663 nan 8.190 nan 0.000 0.437 120 M N 5.305 124.806 119.600 -0.165 0.000 2.456 120 M HA 0.630 5.114 4.480 0.008 0.000 0.324 120 M C -0.725 175.485 176.300 -0.149 0.000 1.124 120 M CA -0.422 54.826 55.300 -0.087 0.000 0.959 120 M CB 2.151 34.719 32.600 -0.053 0.000 1.692 120 M HN 0.278 nan 8.290 nan 0.000 0.444 121 V N 3.421 123.253 119.914 -0.136 0.000 2.378 121 V HA 0.374 4.498 4.120 0.008 0.000 0.288 121 V C -0.170 175.851 176.094 -0.122 0.000 1.016 121 V CA -0.843 61.329 62.300 -0.213 0.000 0.840 121 V CB 1.365 32.878 31.823 -0.516 0.000 0.994 121 V HN 0.956 nan 8.190 nan 0.000 0.431 122 N N 4.249 122.924 118.700 -0.042 0.000 2.727 122 N HA -0.222 4.523 4.740 0.008 0.000 0.249 122 N C 1.211 176.713 175.510 -0.014 0.000 1.048 122 N CA 1.407 54.452 53.050 -0.008 0.000 0.714 122 N CB -1.022 37.458 38.487 -0.012 0.000 0.959 122 N HN 1.514 nan 8.380 nan 0.000 0.544 123 G N -1.280 107.512 108.800 -0.014 0.000 2.184 123 G HA2 -0.324 3.641 3.960 0.008 0.000 0.264 123 G HA3 -0.324 3.641 3.960 0.008 0.000 0.264 123 G C 0.100 174.995 174.900 -0.008 0.000 0.975 123 G CA 0.540 45.636 45.100 -0.006 0.000 0.642 123 G HN 0.541 nan 8.290 nan 0.000 0.536 124 I N 0.947 121.508 120.570 -0.016 0.000 2.362 124 I HA 0.405 4.580 4.170 0.008 0.000 0.289 124 I C 0.494 176.627 176.117 0.026 0.000 0.994 124 I CA -1.214 60.087 61.300 0.002 0.000 1.158 124 I CB 1.560 39.558 38.000 -0.004 0.000 1.315 124 I HN 0.054 nan 8.210 nan 0.000 0.451 125 L N 6.510 127.755 121.223 0.038 0.000 2.584 125 L HA -0.066 4.279 4.340 0.008 0.000 0.272 125 L C 0.083 177.033 176.870 0.133 0.000 1.195 125 L CA 1.072 55.946 54.840 0.058 0.000 0.920 125 L CB -0.004 42.074 42.059 0.033 0.000 1.173 125 L HN 0.555 nan 8.230 nan 0.000 0.489 126 F N 6.104 126.037 119.950 -0.029 0.000 2.480 126 F HA 0.356 4.885 4.527 0.003 0.000 0.280 126 F C 0.338 176.173 175.800 0.059 0.000 1.002 126 F CA 0.832 58.832 58.000 0.000 0.000 1.325 126 F CB 0.396 39.389 39.000 -0.010 0.000 1.134 126 F HN 0.305 nan 8.300 nan 0.000 0.646 127 V N -0.458 119.433 119.914 -0.038 0.000 3.188 127 V HA 0.524 4.649 4.120 0.008 0.000 0.305 127 V C -1.357 174.777 176.094 0.066 0.000 1.232 127 V CA -0.784 61.469 62.300 -0.078 0.000 1.043 127 V CB 1.499 33.303 31.823 -0.033 0.000 1.068 127 V HN 0.257 nan 8.190 nan 0.000 0.439 128 Q N 1.263 121.112 119.800 0.082 0.000 2.321 128 Q HA 0.557 4.902 4.340 0.008 0.000 0.270 128 Q C -2.442 173.654 176.000 0.161 0.000 1.032 128 Q CA -0.692 55.160 55.803 0.083 0.000 0.784 128 Q CB 2.226 31.011 28.738 0.079 0.000 1.264 128 Q HN 0.933 nan 8.270 nan 0.000 0.448 129 Y N 4.231 124.472 120.300 -0.099 0.000 2.338 129 Y HA 0.423 4.977 4.550 0.007 0.000 0.328 129 Y C -1.581 174.203 175.900 -0.194 0.000 0.965 129 Y CA -0.889 57.130 58.100 -0.135 0.000 1.208 129 Y CB 0.751 38.882 38.460 -0.548 0.000 1.132 129 Y HN 0.615 nan 8.280 nan 0.000 0.469 130 F N 4.805 124.504 119.950 -0.420 0.000 2.443 130 F HA 0.179 4.710 4.527 0.006 0.000 0.353 130 F C 0.785 176.383 175.800 -0.336 0.000 1.101 130 F CA -0.226 57.551 58.000 -0.372 0.000 1.226 130 F CB 0.387 39.241 39.000 -0.243 0.000 1.140 130 F HN 0.432 nan 8.300 nan 0.000 0.557 131 H N 4.459 123.577 119.070 0.081 0.000 3.070 131 H HA 0.055 4.616 4.556 0.009 0.000 0.313 131 H C 0.955 176.370 175.328 0.146 0.000 0.997 131 H CA 0.586 56.737 56.048 0.171 0.000 1.438 131 H CB 0.559 30.424 29.762 0.172 0.000 1.455 131 H HN 0.633 nan 8.280 nan 0.000 0.575 132 R N 1.882 122.562 120.500 0.300 0.000 2.237 132 R HA 0.118 4.462 4.340 0.008 0.000 0.195 132 R C 0.396 176.815 176.300 0.198 0.000 0.956 132 R CA 0.388 56.610 56.100 0.202 0.000 1.029 132 R CB 0.733 31.158 30.300 0.209 0.000 0.972 132 R HN 0.412 nan 8.270 nan 0.000 0.493 133 V N -1.377 118.683 119.914 0.244 0.000 3.007 133 V HA 0.509 4.634 4.120 0.008 0.000 0.311 133 V C -2.713 173.460 176.094 0.131 0.000 1.120 133 V CA -2.972 59.426 62.300 0.164 0.000 0.980 133 V CB 2.154 34.073 31.823 0.160 0.000 1.033 133 V HN -0.094 nan 8.190 nan 0.000 0.429 134 P HA 0.064 nan 4.420 nan 0.000 0.263 134 P C 0.561 177.789 177.300 -0.120 0.000 1.195 134 P CA 0.170 63.194 63.100 -0.126 0.000 0.762 134 P CB 0.257 31.875 31.700 -0.137 0.000 0.799 135 F N 1.576 121.418 119.950 -0.180 0.000 2.451 135 F HA -0.070 4.462 4.527 0.009 0.000 0.299 135 F C 1.765 177.497 175.800 -0.114 0.000 1.101 135 F CA 0.829 58.701 58.000 -0.214 0.000 1.436 135 F CB -1.742 36.876 39.000 -0.636 0.000 1.074 135 F HN 0.287 nan 8.300 nan 0.000 0.553 136 H N 0.493 119.340 119.070 -0.373 0.000 2.518 136 H HA 0.077 4.638 4.556 0.008 0.000 0.289 136 H C 1.758 177.066 175.328 -0.034 0.000 1.051 136 H CA 1.194 57.150 56.048 -0.154 0.000 1.280 136 H CB -0.202 29.398 29.762 -0.271 0.000 1.380 136 H HN 0.287 nan 8.280 nan 0.000 0.566 137 R N 0.073 120.622 120.500 0.081 0.000 2.307 137 R HA 0.062 4.407 4.340 0.008 0.000 0.199 137 R C -0.105 176.253 176.300 0.097 0.000 1.000 137 R CA 0.089 56.233 56.100 0.074 0.000 1.023 137 R CB 0.536 30.871 30.300 0.058 0.000 0.908 137 R HN 0.029 nan 8.270 nan 0.000 0.473 138 V N 3.005 123.007 119.914 0.147 0.000 2.461 138 V HA 0.025 4.150 4.120 0.008 0.000 0.275 138 V C 0.244 176.418 176.094 0.133 0.000 1.047 138 V CA 0.070 62.476 62.300 0.177 0.000 0.955 138 V CB 1.384 33.394 31.823 0.312 0.000 0.988 138 V HN 0.323 nan 8.190 nan 0.000 0.471 139 D N 1.295 121.736 120.400 0.068 0.000 2.538 139 D HA 0.114 4.759 4.640 0.008 0.000 0.241 139 D C 0.158 176.428 176.300 -0.050 0.000 1.297 139 D CA -0.047 53.967 54.000 0.023 0.000 0.804 139 D CB 0.713 41.508 40.800 -0.008 0.000 1.122 139 D HN 0.454 nan 8.370 nan 0.000 0.519 140 T N 0.863 115.377 114.554 -0.067 0.000 2.933 140 T HA 0.540 4.895 4.350 0.008 0.000 0.305 140 T C -0.993 173.636 174.700 -0.118 0.000 1.092 140 T CA -0.635 61.345 62.100 -0.200 0.000 1.008 140 T CB 2.321 70.889 68.868 -0.500 0.000 1.102 140 T HN 0.167 nan 8.240 nan 0.000 0.469 141 I N 2.802 123.298 120.570 -0.124 0.000 2.465 141 I HA 0.717 4.892 4.170 0.008 0.000 0.291 141 I C -0.584 175.447 176.117 -0.144 0.000 1.014 141 I CA -0.327 60.843 61.300 -0.216 0.000 1.093 141 I CB 1.317 39.227 38.000 -0.151 0.000 1.267 141 I HN 0.783 nan 8.210 nan 0.000 0.431 142 S N 6.399 122.001 115.700 -0.164 0.000 2.570 142 S HA 0.853 5.327 4.470 0.008 0.000 0.286 142 S C -1.323 173.287 174.600 0.016 0.000 1.099 142 S CA -0.601 57.574 58.200 -0.041 0.000 0.913 142 S CB 2.130 65.297 63.200 -0.055 0.000 1.085 142 S HN 0.430 nan 8.310 nan 0.000 0.480 143 V N 3.198 123.192 119.914 0.133 0.000 2.686 143 V HA 0.660 4.785 4.120 0.008 0.000 0.306 143 V C -0.611 175.562 176.094 0.132 0.000 1.065 143 V CA -0.666 61.710 62.300 0.127 0.000 0.894 143 V CB 1.468 33.362 31.823 0.118 0.000 1.004 143 V HN 1.138 nan 8.190 nan 0.000 0.424 144 N N 2.347 121.128 118.700 0.136 0.000 2.934 144 N HA 0.796 5.541 4.740 0.008 0.000 0.253 144 N C -0.117 175.480 175.510 0.144 0.000 1.466 144 N CA -0.120 52.999 53.050 0.116 0.000 0.858 144 N CB 2.671 41.215 38.487 0.095 0.000 1.459 144 N HN 1.200 nan 8.380 nan 0.000 0.532 145 G N 0.344 109.207 108.800 0.106 0.000 2.500 145 G HA2 -0.170 3.794 3.960 0.008 0.000 0.209 145 G HA3 -0.170 3.794 3.960 0.008 0.000 0.209 145 G C -0.536 174.415 174.900 0.084 0.000 1.283 145 G CA -0.182 44.988 45.100 0.117 0.000 0.960 145 G HN 1.399 nan 8.290 nan 0.000 0.528 146 S N -0.452 115.305 115.700 0.095 0.000 4.139 146 S HA 0.563 5.037 4.470 0.008 0.000 0.215 146 S C 0.006 174.557 174.600 -0.082 0.000 1.390 146 S CA 0.341 58.544 58.200 0.006 0.000 0.885 146 S CB 0.631 63.825 63.200 -0.011 0.000 1.560 146 S HN 2.140 nan 8.310 nan 0.000 0.449 147 V N 1.760 121.590 119.914 -0.139 0.000 3.048 147 V HA 0.539 4.664 4.120 0.008 0.000 0.303 147 V C -1.662 174.303 176.094 -0.214 0.000 1.214 147 V CA -0.648 61.472 62.300 -0.300 0.000 0.984 147 V CB 2.386 33.828 31.823 -0.634 0.000 1.054 147 V HN 0.793 nan 8.190 nan 0.000 0.430 148 Q N 4.056 123.713 119.800 -0.239 0.000 2.333 148 Q HA 0.668 5.013 4.340 0.008 0.000 0.267 148 Q C -1.727 174.125 176.000 -0.247 0.000 1.012 148 Q CA -0.651 55.036 55.803 -0.192 0.000 0.824 148 Q CB 1.951 30.592 28.738 -0.161 0.000 1.290 148 Q HN 0.801 nan 8.270 nan 0.000 0.449 149 L N 2.246 123.343 121.223 -0.210 0.000 2.325 149 L HA 0.357 4.702 4.340 0.008 0.000 0.279 149 L C 0.534 177.281 176.870 -0.204 0.000 1.054 149 L CA -0.211 54.480 54.840 -0.249 0.000 0.804 149 L CB 1.766 43.672 42.059 -0.255 0.000 1.200 149 L HN 0.761 nan 8.230 nan 0.000 0.436 150 S N 1.009 116.571 115.700 -0.230 0.000 2.527 150 S HA 0.178 4.652 4.470 0.008 0.000 0.227 150 S C -0.786 173.830 174.600 0.027 0.000 1.059 150 S CA 0.100 58.236 58.200 -0.106 0.000 0.919 150 S CB 0.470 63.608 63.200 -0.103 0.000 0.805 150 S HN 0.624 nan 8.310 nan 0.000 0.500 151 Y N -1.045 119.164 120.300 -0.151 0.000 2.717 151 Y HA 0.586 5.140 4.550 0.007 0.000 0.345 151 Y C -2.341 173.475 175.900 -0.140 0.000 1.187 151 Y CA -1.647 56.380 58.100 -0.123 0.000 1.128 151 Y CB 0.311 38.723 38.460 -0.079 0.000 1.360 151 Y HN -0.077 nan 8.280 nan 0.000 0.467 152 I N 3.762 124.423 120.570 0.153 0.000 2.468 152 I HA 0.580 4.755 4.170 0.008 0.000 0.285 152 I C -0.648 175.463 176.117 -0.011 0.000 1.039 152 I CA -0.700 60.590 61.300 -0.015 0.000 1.074 152 I CB 2.115 40.045 38.000 -0.117 0.000 1.228 152 I HN 0.813 nan 8.210 nan 0.000 0.436 153 S N 4.968 120.616 115.700 -0.085 0.000 2.648 153 S HA 0.814 5.289 4.470 0.008 0.000 0.305 153 S C -0.799 173.458 174.600 -0.573 0.000 1.094 153 S CA -0.594 57.478 58.200 -0.212 0.000 0.983 153 S CB 2.018 65.260 63.200 0.070 0.000 1.101 153 S HN 0.310 nan 8.310 nan 0.000 0.514 154 F N 0.000 120.052 119.950 0.170 0.000 2.286 154 F HA 0.000 4.532 4.527 0.009 0.000 0.279 154 F CA 0.000 58.093 58.000 0.154 0.000 1.383 154 F CB 0.000 39.084 39.000 0.139 0.000 1.145 154 F HN 0.000 nan 8.300 nan 0.000 0.574