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 3oh5_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.282 176.300 -0.030 0.000 0.893 6 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 6 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 7 M N -1.054 118.532 119.600 -0.023 0.000 1.764 7 M HA 0.327 4.807 4.480 -0.000 0.000 0.500 7 M C -0.232 176.075 176.300 0.013 0.000 2.213 7 M CA -0.657 54.640 55.300 -0.005 0.000 1.048 7 M CB -0.213 32.379 32.600 -0.014 0.000 3.769 7 M HN -0.049 nan 8.290 nan 0.000 0.895 8 K N 1.550 121.946 120.400 -0.007 0.000 2.625 8 K HA -0.229 4.091 4.320 -0.000 0.000 0.190 8 K C -0.747 175.891 176.600 0.064 0.000 1.403 8 K CA 1.633 57.906 56.287 -0.024 0.000 0.867 8 K CB -1.128 31.331 32.500 -0.068 0.000 0.664 8 K HN 0.564 nan 8.250 nan 0.000 1.001 9 Y N 0.120 120.429 120.300 0.015 0.000 2.385 9 Y HA 0.680 5.230 4.550 -0.000 0.000 0.341 9 Y C 0.352 176.265 175.900 0.021 0.000 0.965 9 Y CA -1.146 56.964 58.100 0.016 0.000 1.180 9 Y CB 0.988 39.454 38.460 0.010 0.000 1.139 9 Y HN 0.390 nan 8.280 nan 0.000 0.502 10 R N 2.606 123.249 120.500 0.238 0.000 2.781 10 R HA 0.462 4.802 4.340 -0.000 0.000 0.268 10 R C -1.719 174.631 176.300 0.084 0.000 1.047 10 R CA -1.551 54.650 56.100 0.168 0.000 0.925 10 R CB 1.701 32.109 30.300 0.180 0.000 1.246 10 R HN 0.764 nan 8.270 nan 0.000 0.456 11 K N 1.648 122.084 120.400 0.061 0.000 5.407 11 K HA -0.152 4.168 4.320 -0.000 0.000 0.880 11 K C -1.773 174.823 176.600 -0.007 0.000 1.791 11 K CA 0.311 56.594 56.287 -0.007 0.000 1.529 11 K CB -0.287 32.197 32.500 -0.028 0.000 2.555 11 K HN 0.720 nan 8.250 nan 0.000 0.247 12 Q N 3.208 122.994 119.800 -0.022 0.000 2.495 12 Q HA 0.406 4.746 4.340 -0.000 0.000 0.287 12 Q C -0.305 175.672 176.000 -0.039 0.000 1.078 12 Q CA -1.209 54.589 55.803 -0.009 0.000 0.793 12 Q CB 1.299 30.053 28.738 0.028 0.000 1.459 12 Q HN 0.550 nan 8.270 nan 0.000 0.422 13 Q N 0.098 119.889 119.800 -0.016 0.000 3.001 13 Q HA 0.036 4.376 4.340 -0.000 0.000 0.190 13 Q C 0.767 176.764 176.000 -0.005 0.000 1.201 13 Q CA 0.630 56.429 55.803 -0.006 0.000 1.308 13 Q CB 0.325 29.071 28.738 0.013 0.000 1.467 13 Q HN 0.624 nan 8.270 nan 0.000 0.706 14 R N -1.526 119.005 120.500 0.051 0.000 2.342 14 R HA 0.179 4.519 4.340 -0.000 0.000 0.179 14 R C -0.288 176.137 176.300 0.208 0.000 0.989 14 R CA 0.632 56.817 56.100 0.142 0.000 1.125 14 R CB 0.536 30.968 30.300 0.220 0.000 1.211 14 R HN 0.808 nan 8.270 nan 0.000 0.568 15 G N 2.742 111.635 108.800 0.155 0.000 3.255 15 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.673 15 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.673 15 G C -0.627 174.382 174.900 0.183 0.000 0.995 15 G CA 0.280 45.464 45.100 0.139 0.000 0.988 15 G HN 0.384 nan 8.290 nan 0.000 0.540 16 R N 1.542 122.114 120.500 0.120 0.000 2.734 16 R HA 0.321 4.661 4.340 -0.000 0.000 0.266 16 R C 0.979 177.345 176.300 0.110 0.000 1.044 16 R CA -0.485 55.674 56.100 0.099 0.000 1.128 16 R CB 0.123 30.453 30.300 0.050 0.000 1.010 16 R HN 0.512 nan 8.270 nan 0.000 0.461 17 L N 4.861 126.138 121.223 0.090 0.000 2.356 17 L HA 0.227 4.567 4.340 -0.000 0.000 0.282 17 L C 0.732 177.628 176.870 0.043 0.000 1.132 17 L CA -0.043 54.845 54.840 0.080 0.000 0.923 17 L CB 0.324 42.420 42.059 0.062 0.000 1.278 17 L HN 0.620 nan 8.230 nan 0.000 0.436 18 K N 1.585 122.011 120.400 0.044 0.000 2.868 18 K HA 0.369 4.689 4.320 -0.000 0.000 0.304 18 K C 0.760 177.374 176.600 0.023 0.000 1.007 18 K CA -0.424 55.880 56.287 0.029 0.000 1.123 18 K CB 0.394 32.911 32.500 0.030 0.000 1.408 18 K HN 0.614 nan 8.250 nan 0.000 0.522 19 G N 0.268 109.079 108.800 0.019 0.000 2.093 19 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.250 19 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.250 19 G C 0.380 175.290 174.900 0.016 0.000 1.056 19 G CA 0.602 45.711 45.100 0.015 0.000 0.916 19 G HN 0.573 nan 8.290 nan 0.000 0.421 20 A N 3.131 125.959 122.820 0.014 0.000 2.223 20 A HA 0.202 4.522 4.320 -0.000 0.000 0.222 20 A C 2.089 179.678 177.584 0.008 0.000 1.317 20 A CA 0.914 52.959 52.037 0.013 0.000 0.985 20 A CB -0.493 18.513 19.000 0.011 0.000 0.858 20 A HN 0.713 nan 8.150 nan 0.000 0.496 21 T N 0.174 114.734 114.554 0.009 0.000 3.052 21 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 21 T C 1.150 175.848 174.700 -0.003 0.000 1.181 21 T CA 1.496 63.599 62.100 0.006 0.000 1.079 21 T CB -0.125 68.749 68.868 0.010 0.000 0.817 21 T HN 0.412 nan 8.240 nan 0.000 0.592 22 K N 0.231 120.627 120.400 -0.007 0.000 2.665 22 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 22 K C 0.641 177.224 176.600 -0.028 0.000 1.135 22 K CA -0.117 56.157 56.287 -0.023 0.000 1.089 22 K CB 1.216 33.704 32.500 -0.021 0.000 0.817 22 K HN 0.219 nan 8.250 nan 0.000 0.506 23 G N 0.297 109.087 108.800 -0.016 0.000 3.964 23 G HA2 0.428 4.388 3.960 -0.000 0.000 0.289 23 G HA3 0.428 4.388 3.960 -0.000 0.000 0.289 23 G C 0.438 175.325 174.900 -0.022 0.000 1.176 23 G CA -0.217 44.872 45.100 -0.018 0.000 1.553 23 G HN 0.175 nan 8.290 nan 0.000 0.588 24 G N 0.746 109.519 108.800 -0.046 0.000 5.540 24 G HA2 0.153 4.113 3.960 -0.000 0.000 0.197 24 G HA3 0.153 4.113 3.960 -0.000 0.000 0.197 24 G C -0.203 174.643 174.900 -0.091 0.000 0.747 24 G CA -0.511 44.563 45.100 -0.043 0.000 0.706 24 G HN 0.310 nan 8.290 nan 0.000 0.292 25 D N 0.689 120.990 120.400 -0.166 0.000 2.080 25 D HA 0.413 5.053 4.640 -0.000 0.000 0.267 25 D C 0.360 176.521 176.300 -0.232 0.000 1.165 25 D CA 0.831 54.612 54.000 -0.365 0.000 0.982 25 D CB 0.120 40.652 40.800 -0.445 0.000 1.172 25 D HN 0.461 nan 8.370 nan 0.000 0.503 26 Y N -3.740 116.492 120.300 -0.113 0.000 2.662 26 Y HA 0.392 4.942 4.550 -0.000 0.000 0.334 26 Y C -0.914 174.974 175.900 -0.020 0.000 1.185 26 Y CA -1.550 56.500 58.100 -0.084 0.000 1.074 26 Y CB 0.153 38.492 38.460 -0.201 0.000 1.330 26 Y HN -0.010 nan 8.280 nan 0.000 0.458 27 V N 1.403 121.478 119.914 0.269 0.000 2.694 27 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 27 V C 0.735 177.016 176.094 0.311 0.000 1.054 27 V CA 1.002 63.420 62.300 0.197 0.000 1.161 27 V CB 0.236 32.127 31.823 0.113 0.000 0.916 27 V HN 1.206 nan 8.190 nan 0.000 0.490 28 A N 2.604 125.576 122.820 0.254 0.000 2.377 28 A HA 0.581 4.901 4.320 -0.000 0.000 0.209 28 A C 0.512 178.102 177.584 0.010 0.000 1.359 28 A CA 0.085 52.284 52.037 0.269 0.000 1.026 28 A CB 0.249 19.503 19.000 0.424 0.000 1.224 28 A HN 0.602 nan 8.150 nan 0.000 0.528 29 F N -0.777 119.004 119.950 -0.283 0.000 3.255 29 F HA 0.620 5.147 4.527 -0.000 0.000 0.204 29 F C 1.739 177.234 175.800 -0.509 0.000 1.613 29 F CA -0.601 57.052 58.000 -0.577 0.000 0.925 29 F CB -0.768 37.462 39.000 -1.283 0.000 1.893 29 F HN 0.160 nan 8.300 nan 0.000 0.306 30 G N 0.625 109.110 108.800 -0.525 0.000 3.124 30 G HA2 -0.170 3.790 3.960 -0.000 0.000 1.009 30 G HA3 -0.170 3.790 3.960 -0.000 0.000 1.009 30 G C 0.275 175.146 174.900 -0.048 0.000 1.197 30 G CA 0.802 45.852 45.100 -0.083 0.000 1.561 30 G HN 0.580 nan 8.290 nan 0.000 0.898 31 D N -1.831 118.556 120.400 -0.023 0.000 2.431 31 D HA 0.085 4.725 4.640 -0.000 0.000 0.235 31 D C 0.222 176.271 176.300 -0.418 0.000 0.980 31 D CA 0.964 54.819 54.000 -0.243 0.000 0.912 31 D CB 0.368 40.982 40.800 -0.310 0.000 1.056 31 D HN 0.377 nan 8.370 nan 0.000 0.494 32 Y N 0.305 120.671 120.300 0.111 0.000 2.468 32 Y HA 0.563 5.113 4.550 -0.000 0.000 0.342 32 Y C 0.786 176.766 175.900 0.133 0.000 1.021 32 Y CA -0.880 57.287 58.100 0.112 0.000 1.079 32 Y CB 2.486 41.014 38.460 0.114 0.000 1.226 32 Y HN -0.215 nan 8.280 nan 0.000 0.460 33 G N 1.509 110.477 108.800 0.280 0.000 2.563 33 G HA2 0.549 4.509 3.960 -0.000 0.000 0.302 33 G HA3 0.549 4.509 3.960 -0.000 0.000 0.302 33 G C -2.361 172.656 174.900 0.196 0.000 1.301 33 G CA -0.739 44.490 45.100 0.215 0.000 0.965 33 G HN 0.421 nan 8.290 nan 0.000 0.480 34 L N 2.157 123.507 121.223 0.212 0.000 2.276 34 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 34 L C -0.277 176.689 176.870 0.160 0.000 1.024 34 L CA -1.031 53.927 54.840 0.195 0.000 0.826 34 L CB 1.166 43.392 42.059 0.279 0.000 1.211 34 L HN 0.333 nan 8.230 nan 0.000 0.422 35 V N 5.926 125.903 119.914 0.105 0.000 2.483 35 V HA 0.833 4.953 4.120 -0.000 0.000 0.295 35 V C 0.463 176.591 176.094 0.057 0.000 1.035 35 V CA -0.325 62.016 62.300 0.069 0.000 0.896 35 V CB 1.566 33.420 31.823 0.052 0.000 0.986 35 V HN 1.026 nan 8.190 nan 0.000 0.447 36 A N 5.614 128.461 122.820 0.044 0.000 2.445 36 A HA 0.494 4.814 4.320 -0.000 0.000 0.242 36 A C 0.473 178.070 177.584 0.022 0.000 1.075 36 A CA 0.115 52.173 52.037 0.035 0.000 0.777 36 A CB 0.390 19.407 19.000 0.029 0.000 1.013 36 A HN 1.036 nan 8.150 nan 0.000 0.493 37 L N -0.035 121.197 121.223 0.015 0.000 2.840 37 L HA 0.244 4.584 4.340 -0.000 0.000 0.249 37 L C 0.203 177.075 176.870 0.004 0.000 1.119 37 L CA 0.397 55.242 54.840 0.008 0.000 0.930 37 L CB 0.277 42.338 42.059 0.003 0.000 1.295 37 L HN 0.841 nan 8.230 nan 0.000 0.534 38 E N -0.226 119.976 120.200 0.003 0.000 2.393 38 E HA 0.377 4.727 4.350 -0.000 0.000 0.273 38 E C -2.625 173.976 176.600 0.003 0.000 0.918 38 E CA -2.075 54.324 56.400 -0.002 0.000 0.773 38 E CB 1.524 31.217 29.700 -0.012 0.000 1.275 38 E HN -0.224 nan 8.360 nan 0.000 0.451 39 P HA 0.443 nan 4.420 nan 0.000 0.277 39 P C -1.241 176.056 177.300 -0.005 0.000 1.240 39 P CA -0.247 62.858 63.100 0.008 0.000 0.798 39 P CB 1.200 32.901 31.700 0.002 0.000 0.979 40 A N 1.394 124.232 122.820 0.031 0.000 2.583 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.292 40 A C -1.910 175.787 177.584 0.187 0.000 1.045 40 A CA -0.740 51.306 52.037 0.014 0.000 0.672 40 A CB 0.453 19.460 19.000 0.012 0.000 1.283 40 A HN 0.326 nan 8.150 nan 0.000 0.419 41 W N 1.238 122.541 121.300 0.004 0.000 2.387 41 W HA 0.563 5.223 4.660 -0.000 0.000 0.310 41 W C -0.538 175.966 176.519 -0.025 0.000 1.181 41 W CA -0.962 56.383 57.345 -0.000 0.000 1.333 41 W CB 0.364 29.834 29.460 0.016 0.000 1.286 41 W HN 0.378 nan 8.180 nan 0.000 0.455 42 I N 3.254 123.936 120.570 0.186 0.000 2.396 42 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 42 I C 1.182 177.334 176.117 0.058 0.000 0.999 42 I CA -0.115 61.244 61.300 0.098 0.000 1.310 42 I CB 0.930 38.980 38.000 0.083 0.000 1.404 42 I HN 0.277 nan 8.210 nan 0.000 0.496 43 T N 2.500 117.068 114.554 0.022 0.000 2.899 43 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 43 T C 1.265 175.955 174.700 -0.017 0.000 1.004 43 T CA -0.258 61.831 62.100 -0.020 0.000 1.043 43 T CB 1.406 70.238 68.868 -0.060 0.000 1.013 43 T HN 0.620 nan 8.240 nan 0.000 0.518 44 A N 1.594 124.394 122.820 -0.033 0.000 1.917 44 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 44 A C 2.470 180.048 177.584 -0.009 0.000 1.182 44 A CA 1.744 53.757 52.037 -0.040 0.000 0.633 44 A CB -0.914 18.062 19.000 -0.039 0.000 0.819 44 A HN 0.917 nan 8.150 nan 0.000 0.448 45 Q N -0.204 119.590 119.800 -0.010 0.000 2.124 45 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 45 Q C 1.926 177.928 176.000 0.002 0.000 0.977 45 Q CA 1.821 57.621 55.803 -0.006 0.000 0.850 45 Q CB -0.642 28.086 28.738 -0.016 0.000 0.901 45 Q HN 0.863 nan 8.270 nan 0.000 0.429 46 Q N 0.344 120.149 119.800 0.007 0.000 2.123 46 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 46 Q C 2.299 178.333 176.000 0.057 0.000 0.966 46 Q CA 0.710 56.526 55.803 0.022 0.000 0.845 46 Q CB -0.044 28.712 28.738 0.029 0.000 0.907 46 Q HN 0.325 nan 8.270 nan 0.000 0.439 47 I N 0.889 121.509 120.570 0.084 0.000 2.113 47 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 47 I C 2.493 178.684 176.117 0.122 0.000 1.070 47 I CA 1.457 62.858 61.300 0.169 0.000 1.332 47 I CB -0.172 37.904 38.000 0.127 0.000 1.044 47 I HN 0.206 nan 8.210 nan 0.000 0.402 48 E N 1.457 121.693 120.200 0.060 0.000 2.130 48 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 48 E C 1.983 178.587 176.600 0.005 0.000 0.998 48 E CA 1.831 58.251 56.400 0.034 0.000 0.806 48 E CB -0.230 29.480 29.700 0.016 0.000 0.738 48 E HN 0.444 nan 8.360 nan 0.000 0.459 49 A N 1.226 124.043 122.820 -0.005 0.000 1.849 49 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 49 A C 2.590 180.129 177.584 -0.076 0.000 1.202 49 A CA 2.926 54.943 52.037 -0.033 0.000 0.629 49 A CB -1.603 17.381 19.000 -0.027 0.000 0.834 49 A HN 0.500 nan 8.150 nan 0.000 0.447 50 A N -0.622 122.129 122.820 -0.115 0.000 1.884 50 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 50 A C 2.234 179.658 177.584 -0.268 0.000 1.197 50 A CA 2.349 54.213 52.037 -0.288 0.000 0.637 50 A CB -0.719 17.931 19.000 -0.584 0.000 0.827 50 A HN 0.608 nan 8.150 nan 0.000 0.450 51 R N -0.633 119.795 120.500 -0.120 0.000 2.171 51 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 51 R C 2.252 178.502 176.300 -0.084 0.000 1.116 51 R CA 2.924 59.002 56.100 -0.037 0.000 0.901 51 R CB -0.849 29.480 30.300 0.049 0.000 0.850 51 R HN 0.615 nan 8.270 nan 0.000 0.431 52 V N 0.122 119.997 119.914 -0.065 0.000 2.407 52 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 52 V C 2.194 178.220 176.094 -0.113 0.000 1.055 52 V CA 2.155 64.410 62.300 -0.074 0.000 1.049 52 V CB -0.847 30.948 31.823 -0.047 0.000 0.662 52 V HN 0.550 nan 8.190 nan 0.000 0.455 53 A N -0.076 122.671 122.820 -0.122 0.000 1.903 53 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 53 A C 2.232 179.706 177.584 -0.182 0.000 1.191 53 A CA 2.901 54.858 52.037 -0.132 0.000 0.638 53 A CB -0.678 18.239 19.000 -0.138 0.000 0.823 53 A HN 0.653 nan 8.150 nan 0.000 0.451 54 M N -1.054 118.398 119.600 -0.246 0.000 2.139 54 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 54 M C 2.215 178.135 176.300 -0.633 0.000 1.078 54 M CA 2.154 57.212 55.300 -0.403 0.000 1.106 54 M CB -0.467 31.956 32.600 -0.296 0.000 1.275 54 M HN 0.402 nan 8.290 nan 0.000 0.425 55 V N -0.107 119.561 119.914 -0.409 0.000 2.439 55 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 55 V C 2.267 178.224 176.094 -0.229 0.000 1.074 55 V CA 2.280 64.412 62.300 -0.281 0.000 1.076 55 V CB -0.555 31.226 31.823 -0.069 0.000 0.664 55 V HN 0.532 nan 8.190 nan 0.000 0.461 56 R N -0.029 120.357 120.500 -0.190 0.000 2.062 56 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 56 R C 2.513 178.744 176.300 -0.115 0.000 1.136 56 R CA 2.232 58.266 56.100 -0.110 0.000 0.948 56 R CB -1.250 29.006 30.300 -0.075 0.000 0.845 56 R HN 0.846 nan 8.270 nan 0.000 0.430 57 H N -0.468 118.442 119.070 -0.266 0.000 2.489 57 H HA -0.110 4.446 4.556 -0.000 0.000 0.293 57 H C -0.524 174.755 175.328 -0.082 0.000 1.066 57 H CA 1.181 57.116 56.048 -0.189 0.000 1.305 57 H CB 0.127 29.765 29.762 -0.206 0.000 1.386 57 H HN 0.167 nan 8.280 nan 0.000 0.551 58 F N 1.110 120.979 119.950 -0.134 0.000 2.531 58 F HA 0.356 4.883 4.527 -0.000 0.000 0.333 58 F C -0.111 175.638 175.800 -0.085 0.000 1.292 58 F CA -1.690 56.203 58.000 -0.179 0.000 1.184 58 F CB -0.598 38.330 39.000 -0.120 0.000 1.426 58 F HN -0.151 nan 8.300 nan 0.000 0.559 59 R N 1.042 121.589 120.500 0.078 0.000 2.505 59 R HA -0.045 4.295 4.340 -0.000 0.000 0.274 59 R C 0.563 176.923 176.300 0.100 0.000 0.955 59 R CA 0.062 56.199 56.100 0.062 0.000 1.109 59 R CB 0.220 30.530 30.300 0.016 0.000 0.890 59 R HN 0.823 nan 8.270 nan 0.000 0.415 60 R N 1.612 122.165 120.500 0.088 0.000 2.557 60 R HA -0.219 4.121 4.340 -0.000 0.000 0.289 60 R C -0.886 175.453 176.300 0.064 0.000 1.001 60 R CA 1.099 57.239 56.100 0.066 0.000 0.869 60 R CB -1.428 28.891 30.300 0.032 0.000 2.320 60 R HN 1.085 nan 8.270 nan 0.000 0.517 61 G N 1.258 110.104 108.800 0.077 0.000 2.428 61 G HA2 0.492 4.452 3.960 -0.000 0.000 0.304 61 G HA3 0.492 4.452 3.960 -0.000 0.000 0.304 61 G C 0.459 175.303 174.900 -0.094 0.000 1.303 61 G CA -0.148 44.926 45.100 -0.043 0.000 0.825 61 G HN 0.874 nan 8.290 nan 0.000 0.484 62 G N -0.200 108.424 108.800 -0.292 0.000 2.555 62 G HA2 0.141 4.101 3.960 -0.000 0.000 1.020 62 G HA3 0.141 4.101 3.960 -0.000 0.000 1.020 62 G C 0.393 175.275 174.900 -0.030 0.000 1.309 62 G CA 1.632 46.602 45.100 -0.217 0.000 0.835 62 G HN 1.522 nan 8.290 nan 0.000 0.665 63 K N -1.533 118.882 120.400 0.024 0.000 2.543 63 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 63 K C -1.274 175.314 176.600 -0.019 0.000 0.934 63 K CA -0.792 55.476 56.287 -0.032 0.000 0.810 63 K CB 1.292 33.709 32.500 -0.138 0.000 1.315 63 K HN 0.421 nan 8.250 nan 0.000 0.433 64 I N 4.420 124.930 120.570 -0.099 0.000 2.362 64 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 64 I C -0.992 174.999 176.117 -0.209 0.000 0.994 64 I CA -0.719 60.583 61.300 0.004 0.000 1.158 64 I CB 1.044 39.115 38.000 0.119 0.000 1.315 64 I HN 0.459 nan 8.210 nan 0.000 0.451 65 F N 6.984 126.992 119.950 0.098 0.000 2.385 65 F HA 0.439 4.966 4.527 -0.000 0.000 0.360 65 F C 0.521 176.303 175.800 -0.029 0.000 1.122 65 F CA -0.846 57.135 58.000 -0.032 0.000 1.090 65 F CB 0.914 39.834 39.000 -0.133 0.000 1.150 65 F HN 0.318 nan 8.300 nan 0.000 0.472 66 I N 1.459 122.062 120.570 0.056 0.000 2.347 66 I HA 0.478 4.648 4.170 -0.000 0.000 0.283 66 I C 0.565 176.587 176.117 -0.158 0.000 1.058 66 I CA -0.511 60.754 61.300 -0.059 0.000 1.202 66 I CB 1.089 39.116 38.000 0.044 0.000 1.386 66 I HN 0.639 nan 8.210 nan 0.000 0.475 67 R N 4.873 125.229 120.500 -0.241 0.000 2.276 67 R HA 0.236 4.576 4.340 -0.000 0.000 0.203 67 R C 0.624 176.823 176.300 -0.168 0.000 1.017 67 R CA 0.599 56.573 56.100 -0.210 0.000 1.010 67 R CB -0.079 30.094 30.300 -0.212 0.000 0.900 67 R HN 0.749 nan 8.270 nan 0.000 0.469 68 I N -3.061 117.387 120.570 -0.202 0.000 2.707 68 I HA 0.547 4.717 4.170 -0.000 0.000 0.309 68 I C -0.826 175.310 176.117 0.033 0.000 1.001 68 I CA -0.996 60.243 61.300 -0.103 0.000 1.129 68 I CB 1.525 39.430 38.000 -0.157 0.000 1.308 68 I HN -0.257 nan 8.210 nan 0.000 0.466 69 F N 5.217 125.108 119.950 -0.099 0.000 2.605 69 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 69 F C -2.705 173.065 175.800 -0.050 0.000 1.159 69 F CA -1.710 56.247 58.000 -0.072 0.000 0.999 69 F CB 2.463 41.417 39.000 -0.077 0.000 1.258 69 F HN 0.311 nan 8.300 nan 0.000 0.464 70 P HA 0.164 nan 4.420 nan 0.000 0.252 70 P C -0.438 176.657 177.300 -0.342 0.000 1.727 70 P CA 0.003 62.873 63.100 -0.383 0.000 1.134 70 P CB 0.277 31.780 31.700 -0.329 0.000 1.876 71 D N 1.128 121.486 120.400 -0.070 0.000 2.339 71 D HA -0.026 4.614 4.640 -0.000 0.000 0.217 71 D C 0.361 176.704 176.300 0.072 0.000 1.050 71 D CA 0.137 54.166 54.000 0.048 0.000 0.856 71 D CB 0.272 41.170 40.800 0.162 0.000 0.922 71 D HN 0.272 nan 8.370 nan 0.000 0.518 72 K N 1.648 122.061 120.400 0.022 0.000 2.248 72 K HA 0.290 4.610 4.320 -0.000 0.000 0.281 72 K C -2.718 173.902 176.600 0.034 0.000 1.054 72 K CA -1.980 54.285 56.287 -0.038 0.000 0.903 72 K CB 1.268 33.615 32.500 -0.255 0.000 1.077 72 K HN -0.175 nan 8.250 nan 0.000 0.474 73 P HA -0.002 nan 4.420 nan 0.000 0.276 73 P C -1.571 175.591 177.300 -0.229 0.000 1.253 73 P CA -0.112 62.859 63.100 -0.216 0.000 0.766 73 P CB 0.205 31.855 31.700 -0.082 0.000 0.845 74 Y N 4.094 124.164 120.300 -0.383 0.000 2.367 74 Y HA 0.336 4.886 4.550 -0.000 0.000 0.342 74 Y C 0.498 176.294 175.900 -0.172 0.000 0.979 74 Y CA -0.146 57.814 58.100 -0.233 0.000 1.161 74 Y CB 0.513 38.885 38.460 -0.148 0.000 1.155 74 Y HN 0.328 nan 8.280 nan 0.000 0.503 75 T N 3.114 117.381 114.554 -0.477 0.000 2.918 75 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 75 T C -0.814 173.668 174.700 -0.363 0.000 1.001 75 T CA -0.893 61.011 62.100 -0.326 0.000 1.041 75 T CB 1.670 70.402 68.868 -0.228 0.000 1.028 75 T HN 0.727 nan 8.240 nan 0.000 0.511 76 K N 1.097 121.396 120.400 -0.167 0.000 2.575 76 K HA 0.260 4.580 4.320 -0.000 0.000 0.255 76 K C -0.810 175.760 176.600 -0.050 0.000 0.953 76 K CA -0.754 55.473 56.287 -0.100 0.000 0.840 76 K CB 1.561 34.051 32.500 -0.015 0.000 1.303 76 K HN 0.617 nan 8.250 nan 0.000 0.438 77 K N 3.093 123.467 120.400 -0.043 0.000 2.380 77 K HA 0.088 4.408 4.320 -0.000 0.000 0.267 77 K C -2.092 174.501 176.600 -0.012 0.000 0.990 77 K CA -1.255 55.017 56.287 -0.026 0.000 0.946 77 K CB 0.442 32.928 32.500 -0.023 0.000 0.937 77 K HN 0.377 nan 8.250 nan 0.000 0.491 78 P HA 0.231 nan 4.420 nan 0.000 0.211 78 P C -0.594 176.705 177.300 -0.001 0.000 1.833 78 P CA -0.099 62.999 63.100 -0.003 0.000 0.938 78 P CB -0.036 31.662 31.700 -0.004 0.000 1.808 79 L N -2.505 118.718 121.223 0.000 0.000 4.639 79 L HA -0.227 4.113 4.340 -0.000 0.000 0.402 79 L C 0.619 177.488 176.870 -0.001 0.000 1.069 79 L CA 0.838 55.679 54.840 0.001 0.000 1.105 79 L CB -1.600 40.461 42.059 0.003 0.000 2.122 79 L HN 0.200 nan 8.230 nan 0.000 0.662 80 E N -0.569 119.629 120.200 -0.003 0.000 3.508 80 E HA 0.640 4.990 4.350 -0.000 0.000 0.199 80 E C 1.094 177.690 176.600 -0.006 0.000 0.811 80 E CA 0.084 56.481 56.400 -0.004 0.000 1.314 80 E CB 0.316 30.013 29.700 -0.005 0.000 1.856 80 E HN -0.083 nan 8.360 nan 0.000 0.373 81 V N -0.427 119.482 119.914 -0.007 0.000 3.204 81 V HA 0.353 4.473 4.120 -0.000 0.000 0.218 81 V C 0.196 176.284 176.094 -0.010 0.000 1.159 81 V CA 0.334 62.630 62.300 -0.008 0.000 1.282 81 V CB 0.187 32.006 31.823 -0.007 0.000 1.225 81 V HN 0.366 nan 8.190 nan 0.000 0.509 82 R N -0.581 119.912 120.500 -0.011 0.000 2.728 82 R HA 0.592 4.932 4.340 -0.000 0.000 0.259 82 R C -1.395 174.898 176.300 -0.013 0.000 1.057 82 R CA -0.494 55.599 56.100 -0.013 0.000 0.908 82 R CB 1.433 31.726 30.300 -0.011 0.000 1.259 82 R HN 0.313 nan 8.270 nan 0.000 0.472 83 M N 0.557 120.148 119.600 -0.015 0.000 5.929 83 M HA 0.167 4.647 4.480 -0.000 0.000 0.694 83 M C -0.967 175.322 176.300 -0.018 0.000 2.467 83 M CA 1.231 56.522 55.300 -0.015 0.000 0.179 83 M CB 0.222 32.815 32.600 -0.013 0.000 3.046 83 M HN 1.206 nan 8.290 nan 0.000 0.741 84 G N 1.322 110.110 108.800 -0.020 0.000 2.619 84 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 84 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 84 G C -1.042 173.841 174.900 -0.029 0.000 1.256 84 G CA -0.472 44.614 45.100 -0.024 0.000 0.826 84 G HN 0.649 nan 8.290 nan 0.000 0.619 85 K N 0.236 120.616 120.400 -0.034 0.000 2.258 85 K HA 0.571 4.891 4.320 -0.000 0.000 0.264 85 K C 1.337 177.909 176.600 -0.047 0.000 1.007 85 K CA 0.404 56.665 56.287 -0.043 0.000 0.941 85 K CB 0.329 32.800 32.500 -0.048 0.000 0.966 85 K HN 1.514 nan 8.250 nan 0.000 0.480 86 G N 2.356 111.120 108.800 -0.059 0.000 2.568 86 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.231 86 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.231 86 G C 0.384 175.249 174.900 -0.059 0.000 1.261 86 G CA -0.246 44.816 45.100 -0.063 0.000 0.855 86 G HN 0.769 nan 8.290 nan 0.000 0.576 87 K N 0.923 121.294 120.400 -0.047 0.000 2.218 87 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 87 K C 1.751 178.319 176.600 -0.053 0.000 1.046 87 K CA 1.377 57.640 56.287 -0.039 0.000 0.933 87 K CB -0.866 31.619 32.500 -0.026 0.000 0.728 87 K HN 1.544 nan 8.250 nan 0.000 0.454 88 G N -0.546 108.209 108.800 -0.075 0.000 2.894 88 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.247 88 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.247 88 G C 0.142 174.982 174.900 -0.101 0.000 1.442 88 G CA 0.222 45.256 45.100 -0.111 0.000 0.897 88 G HN 0.535 nan 8.290 nan 0.000 0.550 89 N N -2.661 115.945 118.700 -0.157 0.000 3.267 89 N HA -0.381 4.359 4.740 -0.000 0.000 0.194 89 N C 1.671 177.131 175.510 -0.083 0.000 0.368 89 N CA 3.195 56.121 53.050 -0.207 0.000 2.017 89 N CB -1.253 37.142 38.487 -0.153 0.000 1.401 89 N HN 2.018 nan 8.380 nan 0.000 0.383 90 V N 0.360 120.251 119.914 -0.039 0.000 0.653 90 V HA -0.451 3.669 4.120 -0.000 0.000 0.092 90 V C 1.900 178.000 176.094 0.009 0.000 1.285 90 V CA 3.402 65.703 62.300 0.001 0.000 3.217 90 V CB -1.444 30.393 31.823 0.022 0.000 0.450 90 V HN 0.888 nan 8.190 nan 0.000 0.444 91 E N 1.524 121.742 120.200 0.030 0.000 2.474 91 E HA 0.428 4.778 4.350 -0.000 0.000 0.194 91 E C 1.129 177.716 176.600 -0.022 0.000 1.041 91 E CA 1.408 57.816 56.400 0.013 0.000 0.874 91 E CB 0.951 30.658 29.700 0.011 0.000 0.914 91 E HN 1.595 nan 8.360 nan 0.000 0.498 92 G N -0.074 108.670 108.800 -0.094 0.000 3.050 92 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 92 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 92 G C -0.840 173.721 174.900 -0.566 0.000 1.521 92 G CA -0.231 44.694 45.100 -0.293 0.000 1.090 92 G HN 0.171 nan 8.290 nan 0.000 0.556 93 Y N 0.066 120.345 120.300 -0.035 0.000 2.545 93 Y HA 0.686 5.236 4.550 -0.000 0.000 0.348 93 Y C 0.546 176.372 175.900 -0.122 0.000 1.002 93 Y CA -0.348 57.703 58.100 -0.082 0.000 1.039 93 Y CB 2.363 40.746 38.460 -0.129 0.000 1.271 93 Y HN 1.055 nan 8.280 nan 0.000 0.467 94 V N -0.989 118.925 119.914 -0.001 0.000 3.102 94 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 94 V C -1.089 174.950 176.094 -0.092 0.000 1.135 94 V CA -1.290 60.973 62.300 -0.060 0.000 1.022 94 V CB 1.711 33.485 31.823 -0.082 0.000 1.056 94 V HN 1.005 nan 8.190 nan 0.000 0.436 95 A N 2.053 124.844 122.820 -0.048 0.000 2.311 95 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 95 A C -0.483 177.123 177.584 0.037 0.000 1.189 95 A CA -0.657 51.361 52.037 -0.033 0.000 0.791 95 A CB 1.268 20.247 19.000 -0.035 0.000 1.172 95 A HN 1.349 nan 8.150 nan 0.000 0.481 96 V N 2.986 122.920 119.914 0.034 0.000 2.529 96 V HA 0.173 4.293 4.120 -0.000 0.000 0.292 96 V C 0.000 176.164 176.094 0.117 0.000 1.028 96 V CA 0.376 62.772 62.300 0.159 0.000 1.074 96 V CB 0.920 32.820 31.823 0.128 0.000 0.958 96 V HN 0.570 nan 8.190 nan 0.000 0.481 97 V N 6.644 126.640 119.914 0.136 0.000 2.409 97 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 97 V C 0.084 176.216 176.094 0.063 0.000 1.017 97 V CA -1.007 61.336 62.300 0.071 0.000 0.841 97 V CB 1.487 33.344 31.823 0.056 0.000 1.003 97 V HN 0.825 nan 8.190 nan 0.000 0.426 98 K N 5.773 126.199 120.400 0.043 0.000 2.098 98 K HA 0.470 4.790 4.320 -0.000 0.000 0.261 98 K C -2.572 174.038 176.600 0.017 0.000 0.987 98 K CA -1.812 54.495 56.287 0.032 0.000 0.916 98 K CB 1.242 33.759 32.500 0.029 0.000 1.039 98 K HN 0.341 nan 8.250 nan 0.000 0.455 99 P HA -0.055 nan 4.420 nan 0.000 0.264 99 P C 0.397 177.701 177.300 0.006 0.000 1.193 99 P CA 0.640 63.746 63.100 0.010 0.000 0.763 99 P CB 0.533 32.238 31.700 0.008 0.000 0.810 100 G N 2.161 110.964 108.800 0.006 0.000 2.175 100 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.182 100 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.182 100 G C 0.126 175.020 174.900 -0.010 0.000 1.003 100 G CA -0.222 44.880 45.100 0.004 0.000 0.666 100 G HN 0.777 nan 8.290 nan 0.000 0.506 101 R N 0.572 121.062 120.500 -0.017 0.000 2.404 101 R HA 0.607 4.947 4.340 -0.000 0.000 0.291 101 R C 0.213 176.489 176.300 -0.040 0.000 1.025 101 R CA -0.408 55.664 56.100 -0.046 0.000 0.991 101 R CB 1.155 31.424 30.300 -0.052 0.000 1.053 101 R HN 0.166 nan 8.270 nan 0.000 0.479 102 V N 7.086 126.960 119.914 -0.067 0.000 2.387 102 V HA 0.059 4.179 4.120 -0.000 0.000 0.260 102 V C 1.111 177.146 176.094 -0.098 0.000 1.054 102 V CA -0.039 62.236 62.300 -0.042 0.000 0.967 102 V CB 0.400 32.197 31.823 -0.043 0.000 1.036 102 V HN 0.928 nan 8.190 nan 0.000 0.481 103 M N 3.251 122.792 119.600 -0.099 0.000 2.486 103 M HA 0.366 4.846 4.480 -0.000 0.000 0.264 103 M C -0.341 175.507 176.300 -0.754 0.000 1.125 103 M CA 1.324 56.385 55.300 -0.397 0.000 1.144 103 M CB 0.232 32.630 32.600 -0.338 0.000 1.353 103 M HN 0.438 nan 8.290 nan 0.000 0.466 104 F N 0.469 120.450 119.950 0.051 0.000 2.574 104 F HA 0.483 5.010 4.527 -0.000 0.000 0.313 104 F C -0.531 175.345 175.800 0.127 0.000 1.130 104 F CA -1.037 57.016 58.000 0.087 0.000 0.936 104 F CB 1.631 40.679 39.000 0.081 0.000 1.219 104 F HN -0.119 nan 8.300 nan 0.000 0.445 105 E N 2.046 122.454 120.200 0.345 0.000 2.222 105 E HA 0.704 5.054 4.350 -0.000 0.000 0.267 105 E C -1.289 175.613 176.600 0.502 0.000 0.884 105 E CA -1.100 55.504 56.400 0.339 0.000 0.764 105 E CB 2.950 32.753 29.700 0.172 0.000 1.169 105 E HN 0.434 nan 8.360 nan 0.000 0.413 106 V N -0.651 119.523 119.914 0.433 0.000 2.715 106 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 106 V C -0.377 175.956 176.094 0.398 0.000 1.054 106 V CA -0.751 61.817 62.300 0.446 0.000 0.928 106 V CB 1.422 33.496 31.823 0.419 0.000 1.007 106 V HN 0.746 nan 8.190 nan 0.000 0.437 107 A N 1.744 124.782 122.820 0.364 0.000 2.587 107 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 107 A C 0.551 178.215 177.584 0.133 0.000 1.087 107 A CA -0.290 51.909 52.037 0.269 0.000 0.692 107 A CB 1.260 20.492 19.000 0.387 0.000 1.291 107 A HN 2.688 nan 8.150 nan 0.000 0.407 108 G N -0.886 107.966 108.800 0.087 0.000 2.256 108 G HA2 0.166 4.126 3.960 -0.000 0.000 0.272 108 G HA3 0.166 4.126 3.960 -0.000 0.000 0.272 108 G C -0.166 174.705 174.900 -0.049 0.000 1.076 108 G CA 0.415 45.528 45.100 0.021 0.000 0.882 108 G HN 1.755 nan 8.290 nan 0.000 0.497 109 V N -0.944 118.964 119.914 -0.010 0.000 3.178 109 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 109 V C 0.664 176.791 176.094 0.054 0.000 1.262 109 V CA -0.408 61.854 62.300 -0.063 0.000 1.030 109 V CB 1.962 33.654 31.823 -0.220 0.000 1.074 109 V HN 0.563 nan 8.190 nan 0.000 0.438 110 T N 0.322 114.892 114.554 0.026 0.000 2.940 110 T HA 0.080 4.430 4.350 -0.000 0.000 0.309 110 T C 1.096 175.832 174.700 0.059 0.000 1.056 110 T CA 0.446 62.580 62.100 0.058 0.000 1.137 110 T CB 1.002 69.888 68.868 0.031 0.000 0.976 110 T HN 0.931 nan 8.240 nan 0.000 0.547 111 E N 2.168 122.407 120.200 0.065 0.000 2.021 111 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 111 E C 2.118 178.630 176.600 -0.147 0.000 1.015 111 E CA 2.044 58.361 56.400 -0.137 0.000 0.824 111 E CB -0.151 29.531 29.700 -0.029 0.000 0.762 111 E HN 0.901 nan 8.360 nan 0.000 0.454 112 E N 0.152 120.327 120.200 -0.042 0.000 2.169 112 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 112 E C 2.190 178.812 176.600 0.038 0.000 1.016 112 E CA 1.641 58.035 56.400 -0.008 0.000 0.817 112 E CB -0.365 29.347 29.700 0.020 0.000 0.736 112 E HN 0.467 nan 8.360 nan 0.000 0.462 113 Q N 0.559 120.402 119.800 0.072 0.000 1.994 113 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 113 Q C 2.476 178.613 176.000 0.228 0.000 0.976 113 Q CA 1.203 57.129 55.803 0.206 0.000 0.828 113 Q CB -0.219 28.616 28.738 0.162 0.000 0.894 113 Q HN 0.429 nan 8.270 nan 0.000 0.432 114 A N 0.721 123.611 122.820 0.116 0.000 1.948 114 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 114 A C 2.001 179.577 177.584 -0.012 0.000 1.177 114 A CA 1.563 53.670 52.037 0.116 0.000 0.636 114 A CB -0.521 18.519 19.000 0.066 0.000 0.815 114 A HN 0.283 nan 8.150 nan 0.000 0.449 115 M N -0.580 118.934 119.600 -0.145 0.000 2.539 115 M HA -0.230 4.250 4.480 -0.000 0.000 0.265 115 M C 1.960 178.216 176.300 -0.073 0.000 1.064 115 M CA 2.472 57.700 55.300 -0.120 0.000 1.077 115 M CB -0.860 31.671 32.600 -0.115 0.000 1.246 115 M HN 0.520 nan 8.290 nan 0.000 0.470 116 E N -0.615 119.540 120.200 -0.075 0.000 2.049 116 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 116 E C 1.835 178.233 176.600 -0.336 0.000 1.007 116 E CA 2.050 58.315 56.400 -0.226 0.000 0.809 116 E CB -0.541 28.956 29.700 -0.338 0.000 0.749 116 E HN 0.493 nan 8.360 nan 0.000 0.450 117 A N 0.629 123.318 122.820 -0.218 0.000 1.869 117 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 117 A C 2.391 179.906 177.584 -0.114 0.000 1.203 117 A CA 1.988 53.950 52.037 -0.125 0.000 0.638 117 A CB -1.145 17.975 19.000 0.200 0.000 0.831 117 A HN 0.364 nan 8.150 nan 0.000 0.450 118 L N -1.190 120.017 121.223 -0.026 0.000 2.081 118 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 118 L C 2.853 179.681 176.870 -0.070 0.000 1.080 118 L CA 1.911 56.733 54.840 -0.030 0.000 0.754 118 L CB -0.508 41.576 42.059 0.041 0.000 0.893 118 L HN 0.537 nan 8.230 nan 0.000 0.433 119 R N 0.645 121.103 120.500 -0.070 0.000 2.062 119 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 119 R C 2.329 178.642 176.300 0.022 0.000 1.136 119 R CA 1.475 57.554 56.100 -0.034 0.000 0.948 119 R CB -0.092 30.198 30.300 -0.017 0.000 0.845 119 R HN 0.176 nan 8.270 nan 0.000 0.430 120 I N 1.544 122.088 120.570 -0.044 0.000 2.236 120 I HA -0.273 3.897 4.170 -0.000 0.000 0.249 120 I C 2.565 178.657 176.117 -0.043 0.000 1.102 120 I CA 1.583 62.858 61.300 -0.041 0.000 1.365 120 I CB -1.712 36.193 38.000 -0.158 0.000 1.051 120 I HN 0.325 nan 8.210 nan 0.000 0.420 121 A N 1.527 124.271 122.820 -0.127 0.000 1.841 121 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 121 A C 2.574 180.069 177.584 -0.148 0.000 1.199 121 A CA 2.128 54.040 52.037 -0.208 0.000 0.621 121 A CB -1.537 17.251 19.000 -0.353 0.000 0.835 121 A HN 0.416 nan 8.150 nan 0.000 0.445 122 G N -1.653 107.070 108.800 -0.128 0.000 2.485 122 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 122 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 122 G C 1.432 176.242 174.900 -0.150 0.000 1.115 122 G CA 1.187 46.211 45.100 -0.127 0.000 0.751 122 G HN 0.724 nan 8.290 nan 0.000 0.567 123 H N 0.385 119.409 119.070 -0.075 0.000 2.462 123 H HA 0.026 4.582 4.556 -0.000 0.000 0.292 123 H C 2.167 177.461 175.328 -0.057 0.000 1.049 123 H CA 1.195 57.207 56.048 -0.061 0.000 1.334 123 H CB 0.315 30.038 29.762 -0.065 0.000 1.404 123 H HN 0.244 nan 8.280 nan 0.000 0.544 124 K N 0.703 121.119 120.400 0.027 0.000 2.296 124 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 124 K C 1.019 177.612 176.600 -0.011 0.000 1.048 124 K CA 0.165 56.447 56.287 -0.008 0.000 0.966 124 K CB 0.067 32.538 32.500 -0.048 0.000 0.754 124 K HN 0.221 nan 8.250 nan 0.000 0.466 125 L N 3.196 124.407 121.223 -0.020 0.000 2.375 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.271 125 L C -1.385 175.482 176.870 -0.005 0.000 1.107 125 L CA -1.516 53.327 54.840 0.006 0.000 0.806 125 L CB 0.845 42.924 42.059 0.033 0.000 1.146 125 L HN -0.119 nan 8.230 nan 0.000 0.447 126 P HA 0.094 nan 4.420 nan 0.000 0.255 126 P C -0.288 177.004 177.300 -0.013 0.000 1.357 126 P CA 0.494 63.589 63.100 -0.008 0.000 0.839 126 P CB -0.059 31.637 31.700 -0.006 0.000 1.356 127 I N -4.482 116.081 120.570 -0.012 0.000 3.206 127 I HA 0.553 4.723 4.170 -0.000 0.000 0.313 127 I C -0.512 175.586 176.117 -0.032 0.000 1.103 127 I CA -1.941 59.350 61.300 -0.015 0.000 0.985 127 I CB 1.924 39.925 38.000 0.002 0.000 1.240 127 I HN -0.443 nan 8.210 nan 0.000 0.464 128 K N 1.872 122.255 120.400 -0.028 0.000 2.258 128 K HA 0.433 4.753 4.320 -0.000 0.000 0.284 128 K C -0.441 176.145 176.600 -0.023 0.000 1.051 128 K CA -0.270 55.995 56.287 -0.038 0.000 0.923 128 K CB 1.284 33.767 32.500 -0.029 0.000 1.046 128 K HN 0.838 nan 8.250 nan 0.000 0.474 129 T N -0.136 114.396 114.554 -0.035 0.000 2.910 129 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 129 T C -0.740 173.955 174.700 -0.008 0.000 1.050 129 T CA -1.004 61.091 62.100 -0.008 0.000 1.011 129 T CB 2.048 70.917 68.868 0.001 0.000 1.195 129 T HN 0.450 nan 8.240 nan 0.000 0.540 130 K N 0.512 120.922 120.400 0.017 0.000 2.469 130 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 130 K C -1.292 175.336 176.600 0.046 0.000 0.939 130 K CA -0.976 55.326 56.287 0.025 0.000 0.812 130 K CB 1.992 34.510 32.500 0.030 0.000 1.301 130 K HN 0.699 nan 8.250 nan 0.000 0.433 131 I N 3.123 123.723 120.570 0.050 0.000 2.676 131 I HA 0.452 4.622 4.170 -0.000 0.000 0.309 131 I C -0.395 175.787 176.117 0.108 0.000 0.990 131 I CA -1.161 60.186 61.300 0.079 0.000 1.168 131 I CB 1.858 39.890 38.000 0.053 0.000 1.343 131 I HN 0.350 nan 8.210 nan 0.000 0.482 132 V N 2.546 122.557 119.914 0.161 0.000 3.087 132 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 132 V C 0.014 176.258 176.094 0.250 0.000 1.187 132 V CA -0.878 61.524 62.300 0.171 0.000 0.999 132 V CB 2.010 33.909 31.823 0.127 0.000 1.049 132 V HN 0.724 nan 8.190 nan 0.000 0.431 133 R N 0.318 120.930 120.500 0.187 0.000 1.950 133 R HA 0.632 4.972 4.340 -0.000 0.000 0.200 133 R C 0.816 177.098 176.300 -0.031 0.000 1.476 133 R CA 0.413 56.579 56.100 0.109 0.000 1.145 133 R CB 0.363 30.743 30.300 0.133 0.000 0.942 133 R HN 0.821 nan 8.270 nan 0.000 0.484 134 R N -2.749 117.754 120.500 0.004 0.000 4.258 134 R HA -0.033 4.307 4.340 -0.000 0.000 0.254 134 R C -0.958 175.347 176.300 0.008 0.000 0.897 134 R CA -0.128 55.969 56.100 -0.005 0.000 0.690 134 R CB -0.222 30.039 30.300 -0.066 0.000 1.937 134 R HN 0.331 nan 8.270 nan 0.000 0.396 135 D N -1.014 119.379 120.400 -0.011 0.000 2.738 135 D HA -0.332 4.308 4.640 -0.000 0.000 0.165 135 D C 0.932 177.225 176.300 -0.012 0.000 1.678 135 D CA 2.097 56.087 54.000 -0.017 0.000 1.656 135 D CB -0.760 40.031 40.800 -0.016 0.000 1.299 135 D HN 0.487 nan 8.370 nan 0.000 0.419 136 A N 0.451 123.283 122.820 0.020 0.000 1.904 136 A HA -0.111 4.209 4.320 -0.000 0.000 0.207 136 A C 0.990 178.584 177.584 0.017 0.000 1.231 136 A CA 1.442 53.499 52.037 0.033 0.000 0.655 136 A CB -0.889 18.158 19.000 0.079 0.000 0.875 136 A HN 0.345 nan 8.150 nan 0.000 0.478 137 Y N 1.890 122.160 120.300 -0.050 0.000 2.436 137 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 137 Y C -0.350 175.422 175.900 -0.214 0.000 1.049 137 Y CA -0.431 57.595 58.100 -0.123 0.000 1.294 137 Y CB 0.296 38.681 38.460 -0.124 0.000 1.179 137 Y HN 0.477 nan 8.280 nan 0.000 0.520 138 D N 3.184 123.251 120.400 -0.556 0.000 2.752 138 D HA 0.073 4.713 4.640 -0.000 0.000 0.313 138 D C -0.680 175.227 176.300 -0.655 0.000 1.225 138 D CA -0.586 53.144 54.000 -0.449 0.000 0.976 138 D CB 1.613 42.275 40.800 -0.231 0.000 1.443 138 D HN 0.622 nan 8.370 nan 0.000 0.515 139 E N -0.119 119.877 120.200 -0.339 0.000 2.558 139 E HA 0.359 4.709 4.350 -0.000 0.000 0.205 139 E C -0.016 176.480 176.600 -0.172 0.000 1.006 139 E CA -0.212 56.037 56.400 -0.251 0.000 0.961 139 E CB 0.565 30.192 29.700 -0.122 0.000 1.044 139 E HN 0.429 nan 8.360 nan 0.000 0.465 140 A N 0.418 123.133 122.820 -0.174 0.000 2.445 140 A HA 0.408 4.728 4.320 -0.000 0.000 0.270 140 A C 0.293 177.813 177.584 -0.106 0.000 1.495 140 A CA -0.151 51.814 52.037 -0.120 0.000 0.840 140 A CB 0.703 19.637 19.000 -0.108 0.000 1.472 140 A HN 0.280 nan 8.150 nan 0.000 0.541 141 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 141 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481