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 1h6x_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPDANGYYYH DTFEGSVGQW TAAGPAEVLL SGRTAYKGSE SLLVRNRTAA DATA SEQUENCE WNGAQRALNP RTFVPGNTYC FSVVASFIEG ASSTTFCMKL QYVDGSGTQR DATA SEQUENCE YDTIDMKTVG PNQWVHLYNP QYRIPSDATD MYVYVETADD TINFYIDEAI DATA SEQUENCE GAVAGTVIE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.656 176.600 0.093 0.000 1.382 3 E CA 0.000 56.459 56.400 0.098 0.000 0.976 3 E CB 0.000 29.784 29.700 0.140 0.000 0.812 4 P HA 0.200 nan 4.420 nan 0.000 0.276 4 P C -0.415 176.803 177.300 -0.136 0.000 1.261 4 P CA -0.170 62.761 63.100 -0.281 0.000 0.800 4 P CB 0.570 31.857 31.700 -0.688 0.000 1.066 5 D N -0.797 119.535 120.400 -0.114 0.000 2.414 5 D HA 0.194 4.836 4.640 0.003 0.000 0.259 5 D C 1.247 177.466 176.300 -0.135 0.000 1.269 5 D CA -0.155 53.796 54.000 -0.081 0.000 1.028 5 D CB -0.314 40.465 40.800 -0.036 0.000 1.093 5 D HN 0.283 nan 8.370 nan 0.000 0.545 6 A N 0.238 122.982 122.820 -0.127 0.000 1.884 6 A HA -0.323 3.999 4.320 0.003 0.000 0.219 6 A C 1.809 179.272 177.584 -0.202 0.000 1.197 6 A CA 2.144 54.097 52.037 -0.139 0.000 0.637 6 A CB -1.420 17.506 19.000 -0.123 0.000 0.827 6 A HN 0.755 nan 8.150 nan 0.000 0.450 7 N N -0.785 117.718 118.700 -0.329 0.000 2.501 7 N HA 0.269 5.010 4.740 0.003 0.000 0.195 7 N C 0.883 176.144 175.510 -0.415 0.000 1.213 7 N CA 0.394 53.148 53.050 -0.494 0.000 0.864 7 N CB -0.031 37.895 38.487 -0.936 0.000 0.999 7 N HN 0.734 nan 8.380 nan 0.000 0.454 8 G N 0.302 108.949 108.800 -0.255 0.000 2.148 8 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 8 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 8 G C -0.509 174.327 174.900 -0.108 0.000 0.981 8 G CA -0.166 44.823 45.100 -0.186 0.000 0.670 8 G HN 0.283 nan 8.290 nan 0.000 0.528 9 Y N -0.059 120.086 120.300 -0.258 0.000 2.336 9 Y HA 0.542 5.093 4.550 0.003 0.000 0.335 9 Y C 1.398 177.173 175.900 -0.207 0.000 1.046 9 Y CA -1.648 56.324 58.100 -0.213 0.000 1.198 9 Y CB 0.452 38.851 38.460 -0.101 0.000 1.182 9 Y HN 0.195 nan 8.280 nan 0.000 0.502 10 Y N 1.845 122.206 120.300 0.101 0.000 2.347 10 Y HA -0.045 4.506 4.550 0.002 0.000 0.294 10 Y C 0.065 176.117 175.900 0.254 0.000 1.117 10 Y CA 0.442 58.592 58.100 0.084 0.000 1.184 10 Y CB 0.364 38.766 38.460 -0.097 0.000 1.047 10 Y HN 0.546 nan 8.280 nan 0.000 0.546 11 Y N -2.175 118.349 120.300 0.372 0.000 2.534 11 Y HA 0.614 5.165 4.550 0.003 0.000 0.345 11 Y C -1.232 174.840 175.900 0.287 0.000 1.031 11 Y CA -2.169 56.112 58.100 0.303 0.000 1.022 11 Y CB 0.916 39.550 38.460 0.291 0.000 1.292 11 Y HN -0.014 nan 8.280 nan 0.000 0.459 12 H N 2.714 121.970 119.070 0.312 0.000 3.275 12 H HA 0.297 4.855 4.556 0.003 0.000 0.326 12 H C -1.858 173.539 175.328 0.115 0.000 1.096 12 H CA -0.713 55.431 56.048 0.159 0.000 1.579 12 H CB 0.902 30.781 29.762 0.195 0.000 1.834 12 H HN 0.893 nan 8.280 nan 0.000 0.510 13 D N 4.160 124.683 120.400 0.204 0.000 2.412 13 D HA 0.050 4.692 4.640 0.003 0.000 0.224 13 D C 1.258 177.205 176.300 -0.588 0.000 1.093 13 D CA -0.082 53.743 54.000 -0.291 0.000 0.850 13 D CB 2.086 42.630 40.800 -0.425 0.000 1.046 13 D HN 0.727 nan 8.370 nan 0.000 0.507 14 T N -0.436 113.835 114.554 -0.471 0.000 3.067 14 T HA 0.007 4.359 4.350 0.003 0.000 0.257 14 T C 1.152 175.782 174.700 -0.116 0.000 1.105 14 T CA -0.151 61.788 62.100 -0.267 0.000 1.104 14 T CB -0.296 68.452 68.868 -0.201 0.000 0.925 14 T HN 0.490 nan 8.240 nan 0.000 0.498 15 F N 1.182 121.135 119.950 0.005 0.000 3.074 15 F HA -0.129 4.400 4.527 0.003 0.000 0.289 15 F C -0.127 175.678 175.800 0.008 0.000 0.863 15 F CA 0.051 58.055 58.000 0.007 0.000 1.121 15 F CB -1.917 37.074 39.000 -0.016 0.000 1.169 15 F HN 0.223 nan 8.300 nan 0.000 0.570 16 E N 1.118 121.375 120.200 0.095 0.000 1.998 16 E HA 0.444 4.795 4.350 0.003 0.000 0.257 16 E C 1.158 177.792 176.600 0.056 0.000 1.038 16 E CA 0.609 57.046 56.400 0.062 0.000 0.869 16 E CB 0.624 30.332 29.700 0.013 0.000 1.135 16 E HN 0.510 nan 8.360 nan 0.000 0.430 17 G N 1.951 110.798 108.800 0.078 0.000 2.217 17 G HA2 -0.254 3.708 3.960 0.003 0.000 0.246 17 G HA3 -0.254 3.708 3.960 0.003 0.000 0.246 17 G C 0.430 175.378 174.900 0.080 0.000 0.990 17 G CA 0.369 45.508 45.100 0.065 0.000 0.627 17 G HN 0.544 nan 8.290 nan 0.000 0.522 18 S N -1.298 114.469 115.700 0.112 0.000 2.536 18 S HA 0.570 5.042 4.470 0.003 0.000 0.271 18 S C 0.960 175.702 174.600 0.237 0.000 1.134 18 S CA 0.492 58.772 58.200 0.133 0.000 0.897 18 S CB 1.884 65.140 63.200 0.092 0.000 1.094 18 S HN 1.590 nan 8.310 nan 0.000 0.473 19 V N 2.353 122.416 119.914 0.248 0.000 3.623 19 V HA 0.525 4.647 4.120 0.003 0.000 0.271 19 V C 1.481 177.842 176.094 0.445 0.000 1.248 19 V CA 1.021 63.551 62.300 0.383 0.000 1.156 19 V CB -1.411 30.565 31.823 0.255 0.000 0.870 19 V HN 1.574 nan 8.190 nan 0.000 0.453 20 G N 1.335 110.301 108.800 0.277 0.000 2.596 20 G HA2 -0.338 3.623 3.960 0.003 0.000 0.295 20 G HA3 -0.338 3.623 3.960 0.003 0.000 0.295 20 G C 0.420 175.430 174.900 0.183 0.000 1.240 20 G CA 0.730 45.965 45.100 0.224 0.000 0.985 20 G HN 0.506 nan 8.290 nan 0.000 0.555 21 Q N 0.018 119.873 119.800 0.092 0.000 2.222 21 Q HA 0.199 4.541 4.340 0.003 0.000 0.206 21 Q C 0.108 176.064 176.000 -0.073 0.000 0.877 21 Q CA 0.022 55.801 55.803 -0.040 0.000 0.958 21 Q CB 0.248 28.879 28.738 -0.178 0.000 1.075 21 Q HN 0.462 nan 8.270 nan 0.000 0.483 22 W N 1.807 123.165 121.300 0.097 0.000 2.287 22 W HA 0.251 4.912 4.660 0.002 0.000 0.313 22 W C 0.965 177.524 176.519 0.066 0.000 1.267 22 W CA 0.080 57.490 57.345 0.109 0.000 1.201 22 W CB 0.862 30.446 29.460 0.208 0.000 1.196 22 W HN -0.110 nan 8.180 nan 0.000 0.536 23 T N -0.114 114.591 114.554 0.252 0.000 2.864 23 T HA 0.849 5.200 4.350 0.003 0.000 0.289 23 T C -0.420 174.346 174.700 0.111 0.000 1.082 23 T CA -1.163 61.024 62.100 0.145 0.000 1.009 23 T CB 1.384 70.307 68.868 0.091 0.000 1.234 23 T HN 0.524 nan 8.240 nan 0.000 0.526 24 A N 0.318 123.163 122.820 0.042 0.000 2.302 24 A HA 0.822 5.144 4.320 0.003 0.000 0.285 24 A C 0.349 177.935 177.584 0.004 0.000 1.105 24 A CA -0.492 51.541 52.037 -0.006 0.000 0.816 24 A CB -0.017 18.957 19.000 -0.043 0.000 1.067 24 A HN 1.509 nan 8.150 nan 0.000 0.489 25 A N 1.030 123.839 122.820 -0.018 0.000 2.304 25 A HA 0.798 5.120 4.320 0.003 0.000 0.323 25 A C 0.772 178.402 177.584 0.076 0.000 1.195 25 A CA 0.342 52.426 52.037 0.079 0.000 0.826 25 A CB 0.118 19.159 19.000 0.068 0.000 1.184 25 A HN 2.879 nan 8.150 nan 0.000 0.496 26 G N 2.434 111.355 108.800 0.202 0.000 2.693 26 G HA2 -0.112 3.849 3.960 0.003 0.000 0.226 26 G HA3 -0.112 3.849 3.960 0.003 0.000 0.226 26 G C -1.903 172.992 174.900 -0.009 0.000 1.354 26 G CA -0.091 45.060 45.100 0.085 0.000 0.873 26 G HN 0.688 nan 8.290 nan 0.000 0.562 27 P HA 0.388 nan 4.420 nan 0.000 0.242 27 P C 1.022 178.271 177.300 -0.085 0.000 1.197 27 P CA 1.194 64.262 63.100 -0.052 0.000 0.765 27 P CB -0.146 31.520 31.700 -0.057 0.000 0.936 28 A N 0.238 122.986 122.820 -0.121 0.000 2.346 28 A HA 0.265 4.587 4.320 0.003 0.000 0.255 28 A C 0.262 177.780 177.584 -0.110 0.000 1.113 28 A CA -0.100 51.854 52.037 -0.138 0.000 0.798 28 A CB 0.101 18.994 19.000 -0.180 0.000 1.073 28 A HN 0.136 nan 8.150 nan 0.000 0.502 29 E N -0.813 119.306 120.200 -0.135 0.000 2.293 29 E HA 0.520 4.871 4.350 0.003 0.000 0.270 29 E C -1.477 175.025 176.600 -0.163 0.000 0.879 29 E CA -0.734 55.596 56.400 -0.117 0.000 0.756 29 E CB 1.964 31.606 29.700 -0.097 0.000 1.208 29 E HN 0.765 nan 8.360 nan 0.000 0.428 30 V N 2.550 122.385 119.914 -0.131 0.000 2.555 30 V HA 0.862 4.983 4.120 0.003 0.000 0.302 30 V C -0.633 175.389 176.094 -0.120 0.000 1.038 30 V CA -0.636 61.563 62.300 -0.168 0.000 0.887 30 V CB 1.034 32.781 31.823 -0.127 0.000 0.991 30 V HN 0.689 nan 8.190 nan 0.000 0.434 31 L N 2.075 123.206 121.223 -0.154 0.000 2.582 31 L HA 0.699 5.040 4.340 0.003 0.000 0.257 31 L C -1.099 175.709 176.870 -0.103 0.000 0.974 31 L CA -1.093 53.691 54.840 -0.093 0.000 0.851 31 L CB 2.011 44.028 42.059 -0.069 0.000 1.424 31 L HN 0.659 nan 8.230 nan 0.000 0.412 32 L N 1.944 123.144 121.223 -0.039 0.000 2.456 32 L HA 0.468 4.810 4.340 0.003 0.000 0.272 32 L C 0.483 177.360 176.870 0.010 0.000 1.189 32 L CA 0.378 55.213 54.840 -0.008 0.000 0.846 32 L CB 1.204 43.292 42.059 0.048 0.000 1.111 32 L HN 0.800 nan 8.230 nan 0.000 0.475 33 S N 0.878 116.607 115.700 0.049 0.000 2.548 33 S HA 0.547 5.018 4.470 0.003 0.000 0.276 33 S C 0.380 175.049 174.600 0.114 0.000 1.129 33 S CA -0.259 57.999 58.200 0.096 0.000 0.931 33 S CB 1.758 65.057 63.200 0.164 0.000 1.068 33 S HN 0.750 nan 8.310 nan 0.000 0.480 34 G N 2.732 111.583 108.800 0.084 0.000 3.189 34 G HA2 0.086 4.047 3.960 0.003 0.000 0.225 34 G HA3 0.086 4.047 3.960 0.003 0.000 0.225 34 G C 1.087 176.017 174.900 0.050 0.000 1.159 34 G CA -0.274 44.865 45.100 0.065 0.000 0.763 34 G HN 0.706 nan 8.290 nan 0.000 0.549 35 R N -0.479 120.058 120.500 0.061 0.000 2.081 35 R HA -0.009 4.333 4.340 0.003 0.000 0.235 35 R C 0.581 176.836 176.300 -0.075 0.000 1.131 35 R CA 1.477 57.578 56.100 0.002 0.000 0.960 35 R CB 0.034 30.351 30.300 0.029 0.000 0.856 35 R HN 0.311 nan 8.270 nan 0.000 0.436 36 T N -1.880 112.613 114.554 -0.101 0.000 2.868 36 T HA 0.667 5.018 4.350 0.003 0.000 0.306 36 T C -2.082 172.726 174.700 0.182 0.000 1.224 36 T CA -0.311 61.771 62.100 -0.030 0.000 1.012 36 T CB 1.942 70.667 68.868 -0.240 0.000 1.221 36 T HN 0.243 nan 8.240 nan 0.000 0.499 37 A N 1.754 124.755 122.820 0.301 0.000 2.594 37 A HA 0.679 5.001 4.320 0.003 0.000 0.295 37 A C -0.961 176.627 177.584 0.008 0.000 1.071 37 A CA -0.552 51.598 52.037 0.189 0.000 0.685 37 A CB 1.097 20.136 19.000 0.065 0.000 1.285 37 A HN 0.986 nan 8.150 nan 0.000 0.405 38 Y N 0.875 120.812 120.300 -0.605 0.000 2.422 38 Y HA 0.429 4.981 4.550 0.003 0.000 0.291 38 Y C 0.397 176.037 175.900 -0.433 0.000 1.144 38 Y CA 1.227 58.746 58.100 -0.968 0.000 1.208 38 Y CB 0.317 37.883 38.460 -1.491 0.000 1.195 38 Y HN 0.530 nan 8.280 nan 0.000 0.535 39 K N 0.077 120.279 120.400 -0.331 0.000 2.426 39 K HA 0.490 4.812 4.320 0.003 0.000 0.251 39 K C -0.069 176.465 176.600 -0.111 0.000 0.941 39 K CA -0.250 55.881 56.287 -0.261 0.000 0.808 39 K CB 2.180 34.567 32.500 -0.188 0.000 1.265 39 K HN 0.411 nan 8.250 nan 0.000 0.432 40 G N 0.802 109.547 108.800 -0.091 0.000 2.562 40 G HA2 -0.319 3.643 3.960 0.003 0.000 0.250 40 G HA3 -0.319 3.643 3.960 0.003 0.000 0.250 40 G C 0.444 175.331 174.900 -0.022 0.000 1.269 40 G CA 0.275 45.350 45.100 -0.042 0.000 0.919 40 G HN 0.679 nan 8.290 nan 0.000 0.574 41 S N -0.614 115.090 115.700 0.006 0.000 2.512 41 S HA 0.487 4.959 4.470 0.003 0.000 0.216 41 S C 0.519 175.148 174.600 0.048 0.000 1.006 41 S CA 1.131 59.344 58.200 0.020 0.000 0.915 41 S CB 0.655 63.866 63.200 0.019 0.000 0.824 41 S HN 0.791 nan 8.310 nan 0.000 0.497 42 E N 0.825 121.066 120.200 0.069 0.000 2.408 42 E HA 0.627 4.979 4.350 0.003 0.000 0.275 42 E C -1.193 175.501 176.600 0.157 0.000 0.935 42 E CA -0.734 55.732 56.400 0.109 0.000 0.775 42 E CB 2.335 32.100 29.700 0.108 0.000 1.277 42 E HN 0.329 nan 8.360 nan 0.000 0.455 43 S N 0.428 116.232 115.700 0.173 0.000 2.740 43 S HA 0.654 5.126 4.470 0.003 0.000 0.300 43 S C -1.229 173.330 174.600 -0.068 0.000 1.147 43 S CA -0.899 57.399 58.200 0.163 0.000 0.871 43 S CB 1.080 64.478 63.200 0.330 0.000 1.173 43 S HN 0.356 nan 8.310 nan 0.000 0.510 44 L N 1.590 122.517 121.223 -0.493 0.000 2.275 44 L HA 0.671 5.013 4.340 0.003 0.000 0.288 44 L C -0.939 175.673 176.870 -0.429 0.000 1.046 44 L CA -0.746 53.671 54.840 -0.704 0.000 0.805 44 L CB 1.081 42.239 42.059 -1.502 0.000 1.193 44 L HN 0.766 nan 8.230 nan 0.000 0.426 45 L N 6.512 127.509 121.223 -0.378 0.000 2.307 45 L HA 0.616 4.958 4.340 0.003 0.000 0.282 45 L C -1.013 175.505 176.870 -0.587 0.000 1.051 45 L CA -0.090 54.406 54.840 -0.573 0.000 0.804 45 L CB 1.603 43.395 42.059 -0.446 0.000 1.197 45 L HN 0.387 nan 8.230 nan 0.000 0.431 46 V N 6.350 125.781 119.914 -0.805 0.000 2.378 46 V HA 0.678 4.800 4.120 0.003 0.000 0.288 46 V C -0.008 175.707 176.094 -0.631 0.000 1.016 46 V CA -0.548 61.283 62.300 -0.782 0.000 0.840 46 V CB 1.013 32.035 31.823 -1.335 0.000 0.994 46 V HN 0.987 nan 8.190 nan 0.000 0.431 47 R N 2.771 123.033 120.500 -0.398 0.000 2.947 47 R HA 0.644 4.986 4.340 0.003 0.000 0.253 47 R C -0.155 176.023 176.300 -0.203 0.000 1.208 47 R CA -0.890 55.043 56.100 -0.279 0.000 1.012 47 R CB 0.612 30.775 30.300 -0.229 0.000 1.267 47 R HN 0.301 nan 8.270 nan 0.000 0.473 48 N N -0.132 118.476 118.700 -0.154 0.000 2.725 48 N HA -0.163 4.579 4.740 0.003 0.000 0.249 48 N C -1.160 174.262 175.510 -0.147 0.000 1.103 48 N CA 0.990 53.963 53.050 -0.127 0.000 0.707 48 N CB -1.040 37.382 38.487 -0.109 0.000 1.043 48 N HN 0.545 nan 8.380 nan 0.000 0.553 49 R N -0.087 120.316 120.500 -0.162 0.000 2.490 49 R HA 0.296 4.638 4.340 0.003 0.000 0.280 49 R C 1.590 177.782 176.300 -0.180 0.000 1.077 49 R CA 0.699 56.684 56.100 -0.192 0.000 1.065 49 R CB 0.419 30.621 30.300 -0.163 0.000 1.003 49 R HN 0.335 nan 8.270 nan 0.000 0.470 50 T N -2.389 112.027 114.554 -0.230 0.000 3.004 50 T HA 0.393 4.745 4.350 0.003 0.000 0.266 50 T C 0.268 174.839 174.700 -0.215 0.000 0.986 50 T CA -0.168 61.824 62.100 -0.179 0.000 0.902 50 T CB 0.796 69.584 68.868 -0.134 0.000 1.118 50 T HN 0.570 nan 8.240 nan 0.000 0.522 51 A N 0.184 122.782 122.820 -0.370 0.000 2.539 51 A HA 0.917 5.239 4.320 0.003 0.000 0.296 51 A C 1.214 178.539 177.584 -0.431 0.000 1.073 51 A CA -0.330 51.459 52.037 -0.413 0.000 0.700 51 A CB 0.843 19.479 19.000 -0.608 0.000 1.296 51 A HN 0.355 nan 8.150 nan 0.000 0.405 52 A N 0.965 123.657 122.820 -0.213 0.000 1.933 52 A HA -0.066 4.256 4.320 0.003 0.000 0.218 52 A C 1.731 179.288 177.584 -0.045 0.000 1.175 52 A CA 1.895 53.869 52.037 -0.104 0.000 0.628 52 A CB -0.849 18.133 19.000 -0.030 0.000 0.814 52 A HN 1.471 nan 8.150 nan 0.000 0.444 53 W N 0.776 122.082 121.300 0.010 0.000 2.525 53 W HA -0.012 4.649 4.660 0.003 0.000 0.259 53 W C -0.130 176.473 176.519 0.139 0.000 1.253 53 W CA 0.234 57.608 57.345 0.049 0.000 1.262 53 W CB -1.281 28.170 29.460 -0.015 0.000 1.122 53 W HN 0.296 nan 8.180 nan 0.000 0.607 54 N N 1.118 119.562 118.700 -0.427 0.000 2.479 54 N HA 0.375 5.116 4.740 0.003 0.000 0.257 54 N C 0.514 175.972 175.510 -0.087 0.000 1.232 54 N CA 0.718 53.550 53.050 -0.363 0.000 0.920 54 N CB 0.850 39.010 38.487 -0.545 0.000 1.105 54 N HN 0.162 nan 8.380 nan 0.000 0.444 55 G N -0.490 108.249 108.800 -0.102 0.000 2.485 55 G HA2 0.526 4.487 3.960 0.003 0.000 0.182 55 G HA3 0.526 4.487 3.960 0.003 0.000 0.182 55 G C -2.056 172.783 174.900 -0.102 0.000 1.172 55 G CA -0.188 44.903 45.100 -0.015 0.000 0.996 55 G HN 0.714 nan 8.290 nan 0.000 0.496 56 A N -0.255 122.547 122.820 -0.030 0.000 2.386 56 A HA 0.852 5.174 4.320 0.003 0.000 0.311 56 A C -0.425 177.283 177.584 0.206 0.000 1.068 56 A CA -0.013 52.081 52.037 0.096 0.000 0.743 56 A CB 1.600 20.676 19.000 0.126 0.000 1.258 56 A HN 1.222 nan 8.150 nan 0.000 0.429 57 Q N 1.117 121.070 119.800 0.255 0.000 2.501 57 Q HA 0.785 5.126 4.340 0.003 0.000 0.288 57 Q C -1.127 174.787 176.000 -0.143 0.000 1.051 57 Q CA -1.064 54.811 55.803 0.120 0.000 0.788 57 Q CB 2.160 30.963 28.738 0.108 0.000 1.469 57 Q HN 0.686 nan 8.270 nan 0.000 0.416 58 R N 0.871 121.134 120.500 -0.395 0.000 2.510 58 R HA 0.581 4.923 4.340 0.003 0.000 0.287 58 R C -1.358 174.702 176.300 -0.401 0.000 1.084 58 R CA -0.178 55.518 56.100 -0.675 0.000 0.934 58 R CB 2.081 31.334 30.300 -1.746 0.000 1.201 58 R HN 0.892 nan 8.270 nan 0.000 0.431 59 A N 5.113 127.710 122.820 -0.371 0.000 2.483 59 A HA 0.289 4.611 4.320 0.003 0.000 0.238 59 A C -0.260 177.013 177.584 -0.519 0.000 1.070 59 A CA 0.088 51.662 52.037 -0.772 0.000 0.770 59 A CB 0.280 18.858 19.000 -0.703 0.000 1.008 59 A HN 0.665 nan 8.150 nan 0.000 0.497 60 L N 2.616 123.556 121.223 -0.471 0.000 2.313 60 L HA 0.270 4.612 4.340 0.003 0.000 0.283 60 L C 0.323 177.126 176.870 -0.112 0.000 1.013 60 L CA -0.868 53.811 54.840 -0.268 0.000 0.816 60 L CB 1.341 43.181 42.059 -0.365 0.000 1.236 60 L HN 0.776 nan 8.230 nan 0.000 0.419 61 N N 5.120 123.843 118.700 0.039 0.000 2.475 61 N HA 0.095 4.837 4.740 0.003 0.000 0.267 61 N C -1.775 173.754 175.510 0.030 0.000 1.169 61 N CA -1.415 51.642 53.050 0.011 0.000 0.947 61 N CB 1.577 40.072 38.487 0.014 0.000 1.061 61 N HN 0.304 nan 8.380 nan 0.000 0.466 62 P HA -0.051 nan 4.420 nan 0.000 0.222 62 P C 0.835 178.120 177.300 -0.025 0.000 1.147 62 P CA 1.098 64.193 63.100 -0.008 0.000 0.790 62 P CB 0.390 32.082 31.700 -0.015 0.000 0.780 63 R N -0.876 119.599 120.500 -0.040 0.000 2.090 63 R HA -0.003 4.339 4.340 0.003 0.000 0.228 63 R C 2.114 178.338 176.300 -0.126 0.000 1.110 63 R CA 1.665 57.731 56.100 -0.056 0.000 0.973 63 R CB -0.914 29.361 30.300 -0.041 0.000 0.869 63 R HN 0.195 nan 8.270 nan 0.000 0.440 64 T N 0.028 114.453 114.554 -0.214 0.000 2.814 64 T HA 0.042 4.394 4.350 0.003 0.000 0.254 64 T C 0.256 174.463 174.700 -0.823 0.000 1.037 64 T CA 0.840 62.609 62.100 -0.552 0.000 1.143 64 T CB 0.015 68.490 68.868 -0.656 0.000 0.866 64 T HN -0.029 nan 8.240 nan 0.000 0.431 65 F N 2.721 122.399 119.950 -0.454 0.000 2.384 65 F HA 0.414 4.942 4.527 0.003 0.000 0.359 65 F C -0.201 175.449 175.800 -0.251 0.000 1.143 65 F CA -1.038 56.567 58.000 -0.659 0.000 1.216 65 F CB 0.133 38.797 39.000 -0.560 0.000 1.512 65 F HN -0.191 nan 8.300 nan 0.000 0.573 66 V N 4.843 124.803 119.914 0.078 0.000 2.439 66 V HA 0.125 4.246 4.120 0.003 0.000 0.271 66 V C -1.929 174.277 176.094 0.187 0.000 1.040 66 V CA -1.859 60.522 62.300 0.135 0.000 1.002 66 V CB 0.152 32.051 31.823 0.127 0.000 1.000 66 V HN 0.384 nan 8.190 nan 0.000 0.477 67 P HA 0.172 nan 4.420 nan 0.000 0.264 67 P C 1.054 178.384 177.300 0.049 0.000 1.183 67 P CA 1.503 64.637 63.100 0.056 0.000 0.763 67 P CB 0.559 32.264 31.700 0.008 0.000 0.807 68 G N 1.739 110.551 108.800 0.021 0.000 2.217 68 G HA2 -0.220 3.742 3.960 0.003 0.000 0.246 68 G HA3 -0.220 3.742 3.960 0.003 0.000 0.246 68 G C 0.163 175.063 174.900 0.001 0.000 0.990 68 G CA -0.180 44.918 45.100 -0.004 0.000 0.627 68 G HN 0.590 nan 8.290 nan 0.000 0.522 69 N N -0.123 118.615 118.700 0.064 0.000 2.483 69 N HA 0.649 5.391 4.740 0.003 0.000 0.285 69 N C -0.437 175.049 175.510 -0.040 0.000 1.210 69 N CA -0.222 52.822 53.050 -0.010 0.000 0.931 69 N CB 1.168 39.638 38.487 -0.028 0.000 1.220 69 N HN 0.096 nan 8.380 nan 0.000 0.542 70 T N 0.739 115.136 114.554 -0.262 0.000 2.867 70 T HA 0.468 4.820 4.350 0.003 0.000 0.282 70 T C -1.149 173.261 174.700 -0.484 0.000 1.000 70 T CA -0.163 61.818 62.100 -0.199 0.000 1.042 70 T CB 0.367 69.144 68.868 -0.153 0.000 0.973 70 T HN 0.281 nan 8.240 nan 0.000 0.465 71 Y N -0.488 119.890 120.300 0.130 0.000 2.625 71 Y HA 0.540 5.092 4.550 0.003 0.000 0.338 71 Y C -0.074 175.812 175.900 -0.023 0.000 1.123 71 Y CA -1.225 56.911 58.100 0.060 0.000 1.046 71 Y CB 1.402 39.907 38.460 0.074 0.000 1.299 71 Y HN 0.786 nan 8.280 nan 0.000 0.464 72 C N 2.472 121.776 119.300 0.006 0.000 2.319 72 C HA 0.815 5.277 4.460 0.003 0.000 0.335 72 C C -1.176 173.646 174.990 -0.280 0.000 1.274 72 C CA -0.690 58.311 59.018 -0.029 0.000 1.806 72 C CB -1.525 26.246 27.740 0.052 0.000 2.329 72 C HN 0.592 nan 8.230 nan 0.000 0.524 73 F N 3.609 123.670 119.950 0.185 0.000 2.565 73 F HA 0.666 5.195 4.527 0.003 0.000 0.313 73 F C 0.267 176.181 175.800 0.190 0.000 1.091 73 F CA -0.240 57.844 58.000 0.140 0.000 0.915 73 F CB 2.155 41.218 39.000 0.105 0.000 1.208 73 F HN 0.622 nan 8.300 nan 0.000 0.453 74 S N 2.156 118.072 115.700 0.360 0.000 2.535 74 S HA 0.830 5.302 4.470 0.003 0.000 0.272 74 S C -2.072 172.684 174.600 0.261 0.000 1.149 74 S CA -0.540 57.852 58.200 0.319 0.000 0.888 74 S CB 1.680 65.037 63.200 0.263 0.000 1.110 74 S HN 0.729 nan 8.310 nan 0.000 0.463 75 V N 4.017 124.078 119.914 0.245 0.000 3.167 75 V HA 0.772 4.894 4.120 0.003 0.000 0.293 75 V C -1.326 174.830 176.094 0.104 0.000 1.379 75 V CA -0.188 62.210 62.300 0.163 0.000 1.019 75 V CB 2.082 34.017 31.823 0.186 0.000 1.115 75 V HN 1.271 nan 8.190 nan 0.000 0.442 76 V N 2.819 122.716 119.914 -0.029 0.000 2.581 76 V HA 1.084 5.205 4.120 0.003 0.000 0.303 76 V C -0.087 176.066 176.094 0.098 0.000 1.041 76 V CA 0.060 62.310 62.300 -0.084 0.000 0.907 76 V CB 1.190 32.672 31.823 -0.568 0.000 0.994 76 V HN 1.933 nan 8.190 nan 0.000 0.442 77 A N 3.313 126.201 122.820 0.112 0.000 2.539 77 A HA 1.042 5.364 4.320 0.003 0.000 0.296 77 A C -0.273 177.222 177.584 -0.149 0.000 1.073 77 A CA 0.012 51.953 52.037 -0.160 0.000 0.700 77 A CB 1.975 20.267 19.000 -1.180 0.000 1.296 77 A HN 2.343 nan 8.150 nan 0.000 0.405 78 S N -0.456 115.101 115.700 -0.238 0.000 2.636 78 S HA 0.885 5.357 4.470 0.003 0.000 0.268 78 S C -0.852 173.926 174.600 0.298 0.000 1.159 78 S CA -0.356 57.734 58.200 -0.184 0.000 0.815 78 S CB 0.965 63.465 63.200 -1.166 0.000 1.130 78 S HN 2.036 nan 8.310 nan 0.000 0.471 79 F N -1.284 118.735 119.950 0.115 0.000 2.664 79 F HA 0.780 5.308 4.527 0.003 0.000 0.317 79 F C -0.288 175.532 175.800 0.034 0.000 1.108 79 F CA -1.235 56.891 58.000 0.210 0.000 0.957 79 F CB 0.682 39.813 39.000 0.218 0.000 1.365 79 F HN 0.501 nan 8.300 nan 0.000 0.475 80 I N -0.312 120.363 120.570 0.175 0.000 3.971 80 I HA 0.171 4.343 4.170 0.003 0.000 0.303 80 I C -0.166 176.013 176.117 0.103 0.000 1.233 80 I CA 0.248 61.526 61.300 -0.037 0.000 1.346 80 I CB 0.602 38.604 38.000 0.003 0.000 1.273 80 I HN 0.793 nan 8.210 nan 0.000 0.448 81 E N -0.394 120.020 120.200 0.357 0.000 2.447 81 E HA 0.482 4.834 4.350 0.003 0.000 0.279 81 E C 0.061 176.809 176.600 0.248 0.000 1.053 81 E CA -0.128 56.443 56.400 0.285 0.000 0.840 81 E CB 2.058 31.838 29.700 0.134 0.000 1.409 81 E HN 0.020 nan 8.360 nan 0.000 0.461 82 G N -0.674 108.200 108.800 0.124 0.000 2.278 82 G HA2 0.138 4.099 3.960 0.003 0.000 0.210 82 G HA3 0.138 4.099 3.960 0.003 0.000 0.210 82 G C 0.034 174.903 174.900 -0.051 0.000 1.000 82 G CA 0.038 45.144 45.100 0.010 0.000 0.635 82 G HN 1.329 nan 8.290 nan 0.000 0.495 83 A N -0.574 122.227 122.820 -0.032 0.000 2.610 83 A HA 0.863 5.185 4.320 0.003 0.000 0.291 83 A C 1.042 178.676 177.584 0.084 0.000 1.086 83 A CA 0.827 52.816 52.037 -0.081 0.000 0.677 83 A CB 0.389 19.214 19.000 -0.291 0.000 1.278 83 A HN 1.559 nan 8.150 nan 0.000 0.414 84 S N -0.262 115.469 115.700 0.052 0.000 2.470 84 S HA 0.334 4.805 4.470 0.003 0.000 0.225 84 S C 0.770 175.471 174.600 0.168 0.000 1.006 84 S CA 1.177 59.442 58.200 0.107 0.000 0.934 84 S CB -0.501 62.725 63.200 0.044 0.000 0.778 84 S HN 2.393 nan 8.310 nan 0.000 0.517 85 S N -1.252 114.502 115.700 0.090 0.000 2.611 85 S HA 0.656 5.127 4.470 0.003 0.000 0.268 85 S C -0.900 173.604 174.600 -0.161 0.000 1.156 85 S CA -0.335 57.923 58.200 0.098 0.000 0.817 85 S CB 1.436 64.665 63.200 0.048 0.000 1.122 85 S HN 0.280 nan 8.310 nan 0.000 0.466 86 T N 0.135 114.570 114.554 -0.198 0.000 2.816 86 T HA 0.715 5.067 4.350 0.003 0.000 0.299 86 T C -1.644 172.836 174.700 -0.367 0.000 1.230 86 T CA -0.299 61.544 62.100 -0.428 0.000 1.007 86 T CB 1.920 70.290 68.868 -0.829 0.000 1.289 86 T HN 0.820 nan 8.240 nan 0.000 0.508 87 T N 2.845 117.168 114.554 -0.386 0.000 2.864 87 T HA 0.523 4.875 4.350 0.003 0.000 0.310 87 T C -0.741 173.786 174.700 -0.288 0.000 1.040 87 T CA -0.227 61.722 62.100 -0.253 0.000 0.977 87 T CB -0.213 68.579 68.868 -0.126 0.000 0.976 87 T HN 0.395 nan 8.240 nan 0.000 0.459 88 F N 1.846 121.737 119.950 -0.097 0.000 2.412 88 F HA 0.399 4.928 4.527 0.003 0.000 0.348 88 F C 0.762 176.519 175.800 -0.072 0.000 1.102 88 F CA -0.611 57.302 58.000 -0.146 0.000 1.196 88 F CB 0.659 39.583 39.000 -0.128 0.000 1.144 88 F HN 0.390 nan 8.300 nan 0.000 0.541 89 C N 4.873 124.257 119.300 0.140 0.000 2.396 89 C HA 0.526 4.988 4.460 0.003 0.000 0.321 89 C C -0.052 175.020 174.990 0.136 0.000 1.233 89 C CA -1.149 57.937 59.018 0.113 0.000 1.440 89 C CB 0.927 28.718 27.740 0.085 0.000 2.110 89 C HN 0.842 nan 8.230 nan 0.000 0.473 90 M N 4.447 124.116 119.600 0.115 0.000 2.180 90 M HA 0.500 4.981 4.480 0.003 0.000 0.350 90 M C -0.753 175.588 176.300 0.068 0.000 1.125 90 M CA 0.282 55.651 55.300 0.114 0.000 1.031 90 M CB 0.408 33.063 32.600 0.092 0.000 1.623 90 M HN 0.714 nan 8.290 nan 0.000 0.451 91 K N 3.628 124.101 120.400 0.122 0.000 2.480 91 K HA 0.521 4.843 4.320 0.003 0.000 0.258 91 K C -1.803 174.815 176.600 0.030 0.000 0.990 91 K CA -1.064 55.276 56.287 0.088 0.000 0.857 91 K CB 2.395 35.045 32.500 0.249 0.000 1.384 91 K HN 0.606 nan 8.250 nan 0.000 0.446 92 L N 2.090 123.298 121.223 -0.025 0.000 2.257 92 L HA 0.224 4.566 4.340 0.003 0.000 0.290 92 L C -0.363 176.551 176.870 0.073 0.000 1.044 92 L CA 0.171 55.003 54.840 -0.012 0.000 0.810 92 L CB 1.094 43.157 42.059 0.007 0.000 1.193 92 L HN 0.520 nan 8.230 nan 0.000 0.425 93 Q N 4.939 124.705 119.800 -0.057 0.000 2.257 93 Q HA 0.443 4.784 4.340 0.003 0.000 0.255 93 Q C -1.749 174.202 176.000 -0.082 0.000 0.920 93 Q CA -0.542 54.982 55.803 -0.464 0.000 0.927 93 Q CB 1.207 29.555 28.738 -0.651 0.000 1.229 93 Q HN 0.739 nan 8.270 nan 0.000 0.433 94 Y N -0.359 119.763 120.300 -0.296 0.000 2.725 94 Y HA 0.661 5.213 4.550 0.003 0.000 0.333 94 Y C -1.830 173.992 175.900 -0.129 0.000 1.242 94 Y CA -1.271 56.748 58.100 -0.135 0.000 1.059 94 Y CB 0.846 39.261 38.460 -0.075 0.000 1.306 94 Y HN 0.187 nan 8.280 nan 0.000 0.454 95 V N 2.867 122.806 119.914 0.041 0.000 2.435 95 V HA 0.310 4.431 4.120 0.003 0.000 0.290 95 V C -0.511 175.646 176.094 0.105 0.000 1.030 95 V CA -0.489 61.780 62.300 -0.052 0.000 0.881 95 V CB 1.090 32.912 31.823 -0.001 0.000 0.983 95 V HN 0.876 nan 8.190 nan 0.000 0.445 96 D N 3.621 124.016 120.400 -0.008 0.000 2.478 96 D HA 0.262 4.904 4.640 0.003 0.000 0.269 96 D C 1.503 177.846 176.300 0.072 0.000 1.232 96 D CA 0.100 54.175 54.000 0.126 0.000 1.059 96 D CB 0.802 41.647 40.800 0.075 0.000 1.104 96 D HN 0.475 nan 8.370 nan 0.000 0.566 97 G N -1.256 107.588 108.800 0.074 0.000 2.462 97 G HA2 -0.232 3.729 3.960 0.003 0.000 0.220 97 G HA3 -0.232 3.729 3.960 0.003 0.000 0.220 97 G C 1.272 176.185 174.900 0.021 0.000 1.121 97 G CA 1.204 46.330 45.100 0.043 0.000 0.758 97 G HN 0.591 nan 8.290 nan 0.000 0.559 98 S N -0.913 114.794 115.700 0.012 0.000 2.593 98 S HA 0.388 4.859 4.470 0.003 0.000 0.217 98 S C 1.734 176.327 174.600 -0.012 0.000 0.966 98 S CA 0.898 59.097 58.200 -0.002 0.000 0.914 98 S CB 0.044 63.240 63.200 -0.007 0.000 0.776 98 S HN 1.511 nan 8.310 nan 0.000 0.523 99 G N 0.330 109.122 108.800 -0.013 0.000 2.141 99 G HA2 -0.202 3.759 3.960 0.003 0.000 0.242 99 G HA3 -0.202 3.759 3.960 0.003 0.000 0.242 99 G C 0.039 174.911 174.900 -0.047 0.000 0.982 99 G CA 0.159 45.245 45.100 -0.022 0.000 0.662 99 G HN 0.632 nan 8.290 nan 0.000 0.527 100 T N 0.662 115.177 114.554 -0.065 0.000 2.794 100 T HA 0.529 4.880 4.350 0.003 0.000 0.280 100 T C 0.193 174.792 174.700 -0.168 0.000 0.987 100 T CA -0.295 61.747 62.100 -0.098 0.000 0.993 100 T CB 1.971 70.788 68.868 -0.085 0.000 0.939 100 T HN 0.437 nan 8.240 nan 0.000 0.449 101 Q N 3.121 122.806 119.800 -0.192 0.000 2.337 101 Q HA 0.206 4.547 4.340 0.003 0.000 0.270 101 Q C -0.372 175.402 176.000 -0.376 0.000 1.002 101 Q CA -0.064 55.557 55.803 -0.303 0.000 0.888 101 Q CB 0.452 29.033 28.738 -0.261 0.000 1.222 101 Q HN 0.420 nan 8.270 nan 0.000 0.400 102 R N 2.832 122.947 120.500 -0.642 0.000 2.867 102 R HA 0.435 4.776 4.340 0.003 0.000 0.268 102 R C -1.429 174.473 176.300 -0.662 0.000 1.014 102 R CA -0.747 55.005 56.100 -0.580 0.000 0.946 102 R CB 1.109 30.993 30.300 -0.694 0.000 1.208 102 R HN 0.613 nan 8.270 nan 0.000 0.477 103 Y N -0.506 119.652 120.300 -0.235 0.000 2.409 103 Y HA 0.303 4.855 4.550 0.003 0.000 0.343 103 Y C -0.362 175.579 175.900 0.067 0.000 0.973 103 Y CA -0.646 57.398 58.100 -0.093 0.000 1.064 103 Y CB 2.161 40.539 38.460 -0.137 0.000 1.207 103 Y HN 0.466 nan 8.280 nan 0.000 0.452 104 D N 1.132 121.716 120.400 0.307 0.000 2.593 104 D HA 0.292 4.934 4.640 0.003 0.000 0.251 104 D C -1.014 175.396 176.300 0.185 0.000 1.140 104 D CA -0.435 53.738 54.000 0.288 0.000 0.855 104 D CB 1.415 42.455 40.800 0.400 0.000 1.267 104 D HN 0.408 nan 8.370 nan 0.000 0.532 105 T N 4.419 119.062 114.554 0.149 0.000 2.853 105 T HA 0.153 4.505 4.350 0.003 0.000 0.298 105 T C 1.683 176.391 174.700 0.012 0.000 0.978 105 T CA 0.048 62.195 62.100 0.079 0.000 1.152 105 T CB 0.551 69.470 68.868 0.085 0.000 0.914 105 T HN 0.370 nan 8.240 nan 0.000 0.539 106 I N 1.083 121.573 120.570 -0.132 0.000 2.556 106 I HA 0.210 4.382 4.170 0.003 0.000 0.251 106 I C 0.760 176.857 176.117 -0.033 0.000 1.105 106 I CA 0.457 61.604 61.300 -0.254 0.000 1.436 106 I CB 0.281 37.998 38.000 -0.471 0.000 1.139 106 I HN 0.527 nan 8.210 nan 0.000 0.438 107 D N -0.100 120.300 120.400 0.000 0.000 2.653 107 D HA 0.511 5.153 4.640 0.003 0.000 0.258 107 D C -1.336 175.000 176.300 0.060 0.000 1.252 107 D CA -0.521 53.502 54.000 0.038 0.000 0.777 107 D CB 1.537 42.362 40.800 0.042 0.000 1.339 107 D HN 0.069 nan 8.370 nan 0.000 0.422 108 M N 0.210 119.851 119.600 0.068 0.000 2.470 108 M HA 0.642 5.124 4.480 0.003 0.000 0.285 108 M C -1.690 174.666 176.300 0.093 0.000 1.213 108 M CA -0.861 54.490 55.300 0.084 0.000 0.901 108 M CB 2.764 35.403 32.600 0.064 0.000 1.718 108 M HN -0.021 nan 8.290 nan 0.000 0.469 109 K N 1.482 121.959 120.400 0.128 0.000 2.501 109 K HA 0.533 4.855 4.320 0.003 0.000 0.252 109 K C -1.495 175.182 176.600 0.128 0.000 0.934 109 K CA -0.496 55.873 56.287 0.137 0.000 0.797 109 K CB 2.727 35.334 32.500 0.178 0.000 1.270 109 K HN 0.917 nan 8.250 nan 0.000 0.431 110 T N 1.121 115.725 114.554 0.084 0.000 2.829 110 T HA 0.615 4.966 4.350 0.003 0.000 0.282 110 T C -1.093 173.657 174.700 0.084 0.000 0.990 110 T CA -0.504 61.621 62.100 0.042 0.000 1.028 110 T CB 0.744 69.621 68.868 0.016 0.000 0.951 110 T HN 0.316 nan 8.240 nan 0.000 0.460 111 V N 3.533 123.502 119.914 0.091 0.000 3.178 111 V HA 0.857 4.979 4.120 0.003 0.000 0.302 111 V C 0.329 176.518 176.094 0.159 0.000 1.262 111 V CA -0.136 62.240 62.300 0.126 0.000 1.030 111 V CB 2.155 34.086 31.823 0.180 0.000 1.074 111 V HN 1.035 nan 8.190 nan 0.000 0.438 112 G N 2.994 111.844 108.800 0.083 0.000 2.543 112 G HA2 0.640 4.602 3.960 0.003 0.000 0.290 112 G HA3 0.640 4.602 3.960 0.003 0.000 0.290 112 G C -2.851 171.892 174.900 -0.261 0.000 1.310 112 G CA -1.361 43.770 45.100 0.052 0.000 1.025 112 G HN 0.617 nan 8.290 nan 0.000 0.502 113 P HA 0.110 nan 4.420 nan 0.000 0.272 113 P C -0.152 176.790 177.300 -0.597 0.000 1.230 113 P CA -0.281 62.214 63.100 -1.010 0.000 0.788 113 P CB 0.361 31.785 31.700 -0.460 0.000 0.949 114 N N -0.771 117.553 118.700 -0.626 0.000 2.721 114 N HA -0.235 4.507 4.740 0.003 0.000 0.249 114 N C -0.350 174.955 175.510 -0.342 0.000 1.072 114 N CA 1.076 53.876 53.050 -0.416 0.000 0.710 114 N CB -1.088 37.243 38.487 -0.260 0.000 0.993 114 N HN 0.649 nan 8.380 nan 0.000 0.547 115 Q N -0.490 119.079 119.800 -0.386 0.000 2.271 115 Q HA 0.291 4.633 4.340 0.003 0.000 0.268 115 Q C -1.204 174.680 176.000 -0.193 0.000 1.021 115 Q CA -0.673 55.006 55.803 -0.206 0.000 0.802 115 Q CB 1.129 29.818 28.738 -0.082 0.000 1.282 115 Q HN 0.216 nan 8.270 nan 0.000 0.431 116 W N 2.549 123.868 121.300 0.031 0.000 2.190 116 W HA 0.425 5.087 4.660 0.003 0.000 0.330 116 W C -0.084 176.446 176.519 0.018 0.000 1.299 116 W CA -0.156 57.196 57.345 0.012 0.000 1.215 116 W CB 0.933 30.399 29.460 0.010 0.000 1.147 116 W HN 0.323 nan 8.180 nan 0.000 0.563 117 V N 3.311 123.378 119.914 0.256 0.000 2.789 117 V HA 0.273 4.395 4.120 0.003 0.000 0.311 117 V C -0.904 175.303 176.094 0.188 0.000 1.073 117 V CA -1.067 61.358 62.300 0.208 0.000 0.921 117 V CB 1.798 33.760 31.823 0.231 0.000 1.009 117 V HN 0.592 nan 8.190 nan 0.000 0.426 118 H N 6.444 125.547 119.070 0.054 0.000 2.741 118 H HA 0.458 5.016 4.556 0.003 0.000 0.282 118 H C -0.708 174.677 175.328 0.095 0.000 1.122 118 H CA -0.759 55.297 56.048 0.014 0.000 1.293 118 H CB 0.780 30.530 29.762 -0.019 0.000 1.415 118 H HN 0.520 nan 8.280 nan 0.000 0.472 119 L N 6.690 128.009 121.223 0.160 0.000 2.319 119 L HA 0.191 4.533 4.340 0.003 0.000 0.280 119 L C -0.813 176.099 176.870 0.070 0.000 1.099 119 L CA 0.071 54.968 54.840 0.096 0.000 0.828 119 L CB 0.304 42.428 42.059 0.109 0.000 1.150 119 L HN 0.642 nan 8.230 nan 0.000 0.442 120 Y N 4.145 124.337 120.300 -0.179 0.000 2.424 120 Y HA 0.373 4.925 4.550 0.003 0.000 0.323 120 Y C -1.236 174.627 175.900 -0.062 0.000 1.174 120 Y CA -1.059 56.901 58.100 -0.234 0.000 1.060 120 Y CB 1.596 39.612 38.460 -0.740 0.000 1.314 120 Y HN 0.590 nan 8.280 nan 0.000 0.439 121 N N 7.646 126.190 118.700 -0.259 0.000 2.655 121 N HA 0.324 5.066 4.740 0.003 0.000 0.277 121 N C -2.840 172.550 175.510 -0.200 0.000 1.177 121 N CA -2.008 50.879 53.050 -0.271 0.000 0.882 121 N CB 2.401 40.904 38.487 0.026 0.000 1.481 121 N HN 0.321 nan 8.380 nan 0.000 0.547 122 P HA 0.115 nan 4.420 nan 0.000 0.241 122 P C -0.330 176.959 177.300 -0.019 0.000 1.191 122 P CA 0.810 63.828 63.100 -0.136 0.000 0.771 122 P CB 0.447 32.053 31.700 -0.156 0.000 0.929 123 Q N -0.736 119.067 119.800 0.005 0.000 2.805 123 Q HA 0.191 4.533 4.340 0.003 0.000 0.360 123 Q C -1.289 174.778 176.000 0.112 0.000 0.832 123 Q CA -0.581 55.243 55.803 0.036 0.000 1.020 123 Q CB 0.365 29.097 28.738 -0.010 0.000 1.444 123 Q HN 0.225 nan 8.270 nan 0.000 0.391 124 Y N 0.796 121.161 120.300 0.108 0.000 2.327 124 Y HA 0.378 4.930 4.550 0.003 0.000 0.336 124 Y C -0.223 175.788 175.900 0.185 0.000 1.035 124 Y CA -0.626 57.575 58.100 0.168 0.000 1.165 124 Y CB 0.752 39.393 38.460 0.302 0.000 1.181 124 Y HN 0.108 nan 8.280 nan 0.000 0.494 125 R N 7.182 127.281 120.500 -0.667 0.000 2.221 125 R HA 0.435 4.776 4.340 0.003 0.000 0.327 125 R C -0.973 174.884 176.300 -0.739 0.000 1.033 125 R CA -0.443 55.368 56.100 -0.482 0.000 0.887 125 R CB 0.352 30.476 30.300 -0.292 0.000 1.057 125 R HN 0.819 nan 8.270 nan 0.000 0.455 126 I N 7.526 127.947 120.570 -0.248 0.000 2.416 126 I HA 0.182 4.354 4.170 0.003 0.000 0.288 126 I C -1.854 174.156 176.117 -0.178 0.000 1.051 126 I CA -2.205 59.021 61.300 -0.123 0.000 1.375 126 I CB 1.272 39.346 38.000 0.122 0.000 1.407 126 I HN 0.410 nan 8.210 nan 0.000 0.516 127 P HA -0.004 nan 4.420 nan 0.000 0.265 127 P C 0.404 177.611 177.300 -0.155 0.000 1.187 127 P CA 0.300 63.262 63.100 -0.231 0.000 0.766 127 P CB 0.598 32.080 31.700 -0.363 0.000 0.820 128 S N 1.325 116.978 115.700 -0.079 0.000 2.419 128 S HA -0.142 4.330 4.470 0.003 0.000 0.233 128 S C 1.155 175.742 174.600 -0.022 0.000 1.016 128 S CA 1.571 59.748 58.200 -0.038 0.000 0.974 128 S CB -0.618 62.569 63.200 -0.020 0.000 0.786 128 S HN 0.678 nan 8.310 nan 0.000 0.492 129 D N 1.147 121.540 120.400 -0.012 0.000 2.328 129 D HA 0.214 4.856 4.640 0.003 0.000 0.221 129 D C 0.343 176.682 176.300 0.064 0.000 1.072 129 D CA -0.069 53.951 54.000 0.034 0.000 0.850 129 D CB -0.326 40.512 40.800 0.064 0.000 0.922 129 D HN 0.215 nan 8.370 nan 0.000 0.516 130 A N 0.792 123.603 122.820 -0.014 0.000 2.454 130 A HA 0.510 4.831 4.320 0.003 0.000 0.260 130 A C 0.673 178.296 177.584 0.065 0.000 1.106 130 A CA -0.021 52.029 52.037 0.021 0.000 0.780 130 A CB -0.050 18.760 19.000 -0.317 0.000 1.044 130 A HN 0.356 nan 8.150 nan 0.000 0.498 131 T N -0.749 113.881 114.554 0.127 0.000 2.907 131 T HA 0.559 4.910 4.350 0.003 0.000 0.290 131 T C -0.195 174.549 174.700 0.074 0.000 1.066 131 T CA -0.225 61.915 62.100 0.066 0.000 1.012 131 T CB 1.363 70.257 68.868 0.045 0.000 1.184 131 T HN 0.671 nan 8.240 nan 0.000 0.522 132 D N 0.632 121.047 120.400 0.025 0.000 2.697 132 D HA -0.142 4.500 4.640 0.003 0.000 0.235 132 D C -0.402 175.924 176.300 0.043 0.000 1.167 132 D CA 0.523 54.538 54.000 0.025 0.000 0.656 132 D CB -0.659 40.197 40.800 0.092 0.000 1.025 132 D HN 0.611 nan 8.370 nan 0.000 0.419 133 M N 0.379 119.938 119.600 -0.069 0.000 2.233 133 M HA 0.258 4.740 4.480 0.003 0.000 0.350 133 M C -0.263 175.889 176.300 -0.247 0.000 1.176 133 M CA 0.336 55.603 55.300 -0.055 0.000 1.150 133 M CB 0.865 33.411 32.600 -0.090 0.000 1.530 133 M HN 0.005 nan 8.290 nan 0.000 0.459 134 Y N 0.774 121.019 120.300 -0.091 0.000 2.457 134 Y HA 0.486 5.038 4.550 0.003 0.000 0.343 134 Y C -0.402 175.426 175.900 -0.120 0.000 0.994 134 Y CA -0.993 57.039 58.100 -0.112 0.000 1.031 134 Y CB 1.669 40.117 38.460 -0.021 0.000 1.246 134 Y HN 0.398 nan 8.280 nan 0.000 0.449 135 V N 4.602 124.466 119.914 -0.084 0.000 2.583 135 V HA 0.379 4.500 4.120 0.003 0.000 0.287 135 V C -1.685 174.505 176.094 0.160 0.000 1.051 135 V CA -0.286 61.953 62.300 -0.102 0.000 1.010 135 V CB 0.802 32.478 31.823 -0.246 0.000 0.988 135 V HN 0.731 nan 8.190 nan 0.000 0.478 136 Y N 4.478 124.840 120.300 0.103 0.000 2.354 136 Y HA 0.649 5.201 4.550 0.003 0.000 0.330 136 Y C -0.666 175.384 175.900 0.249 0.000 1.011 136 Y CA -0.659 57.578 58.100 0.229 0.000 1.099 136 Y CB 2.077 40.709 38.460 0.287 0.000 1.179 136 Y HN 0.532 nan 8.280 nan 0.000 0.442 137 V N 6.565 126.595 119.914 0.193 0.000 2.448 137 V HA 0.559 4.681 4.120 0.003 0.000 0.295 137 V C -0.687 175.487 176.094 0.134 0.000 1.025 137 V CA -0.545 61.873 62.300 0.197 0.000 0.859 137 V CB 1.378 33.345 31.823 0.240 0.000 0.988 137 V HN 0.826 nan 8.190 nan 0.000 0.431 138 E N 2.508 122.771 120.200 0.105 0.000 2.435 138 E HA 0.682 5.033 4.350 0.003 0.000 0.272 138 E C -1.062 175.488 176.600 -0.084 0.000 1.031 138 E CA -0.953 55.483 56.400 0.059 0.000 0.872 138 E CB 2.092 31.892 29.700 0.166 0.000 1.588 138 E HN 0.565 nan 8.360 nan 0.000 0.460 139 T N -3.145 111.329 114.554 -0.134 0.000 2.950 139 T HA 0.667 5.019 4.350 0.003 0.000 0.288 139 T C 0.816 175.443 174.700 -0.121 0.000 1.035 139 T CA -0.221 61.742 62.100 -0.228 0.000 1.028 139 T CB 1.630 70.271 68.868 -0.378 0.000 1.109 139 T HN 0.633 nan 8.240 nan 0.000 0.514 140 A N 0.158 122.895 122.820 -0.139 0.000 1.930 140 A HA 0.207 4.529 4.320 0.003 0.000 0.215 140 A C 1.273 178.813 177.584 -0.074 0.000 1.176 140 A CA 1.100 53.089 52.037 -0.080 0.000 0.632 140 A CB -0.449 18.505 19.000 -0.076 0.000 0.819 140 A HN 0.813 nan 8.150 nan 0.000 0.445 141 D N -0.648 119.685 120.400 -0.112 0.000 3.216 141 D HA 0.284 4.926 4.640 0.003 0.000 0.348 141 D C -1.513 174.717 176.300 -0.117 0.000 1.407 141 D CA 0.132 54.077 54.000 -0.092 0.000 0.744 141 D CB 0.039 40.792 40.800 -0.079 0.000 1.264 141 D HN 0.527 nan 8.370 nan 0.000 0.543 142 D N -2.695 117.624 120.400 -0.134 0.000 2.738 142 D HA 0.281 4.923 4.640 0.003 0.000 0.308 142 D C -0.148 176.071 176.300 -0.134 0.000 1.311 142 D CA -0.541 53.371 54.000 -0.146 0.000 0.799 142 D CB 0.348 41.025 40.800 -0.205 0.000 1.332 142 D HN -0.157 nan 8.370 nan 0.000 0.441 143 T N -1.982 112.497 114.554 -0.125 0.000 3.442 143 T HA 0.339 4.691 4.350 0.003 0.000 0.295 143 T C 0.788 175.439 174.700 -0.082 0.000 1.007 143 T CA -0.655 61.382 62.100 -0.104 0.000 0.962 143 T CB -0.999 67.800 68.868 -0.116 0.000 1.187 143 T HN 0.643 nan 8.240 nan 0.000 0.490 144 I N -0.811 119.705 120.570 -0.091 0.000 2.938 144 I HA 0.460 4.632 4.170 0.003 0.000 0.285 144 I C -0.281 175.853 176.117 0.027 0.000 1.182 144 I CA -0.748 60.514 61.300 -0.062 0.000 1.388 144 I CB 0.355 38.257 38.000 -0.164 0.000 1.390 144 I HN -0.092 nan 8.210 nan 0.000 0.600 145 N N 3.446 122.148 118.700 0.004 0.000 2.518 145 N HA 0.449 5.190 4.740 0.003 0.000 0.266 145 N C -0.697 174.859 175.510 0.076 0.000 1.196 145 N CA 0.074 53.073 53.050 -0.085 0.000 0.947 145 N CB 0.652 39.065 38.487 -0.124 0.000 1.098 145 N HN 0.611 nan 8.380 nan 0.000 0.450 146 F N -0.603 119.250 119.950 -0.162 0.000 2.685 146 F HA 0.666 5.195 4.527 0.003 0.000 0.315 146 F C -1.601 174.019 175.800 -0.301 0.000 1.126 146 F CA -1.274 56.736 58.000 0.015 0.000 0.950 146 F CB 0.928 40.124 39.000 0.327 0.000 1.360 146 F HN 0.214 nan 8.300 nan 0.000 0.469 147 Y N 2.293 122.730 120.300 0.227 0.000 2.485 147 Y HA 0.754 5.306 4.550 0.002 0.000 0.345 147 Y C -0.014 175.999 175.900 0.189 0.000 0.998 147 Y CA -1.596 56.550 58.100 0.078 0.000 1.059 147 Y CB 1.949 40.468 38.460 0.098 0.000 1.234 147 Y HN 0.816 nan 8.280 nan 0.000 0.461 148 I N -0.914 119.761 120.570 0.175 0.000 2.934 148 I HA 0.877 5.048 4.170 0.003 0.000 0.306 148 I C -1.624 174.553 176.117 0.101 0.000 1.110 148 I CA -0.732 60.645 61.300 0.128 0.000 1.019 148 I CB 2.788 40.739 38.000 -0.082 0.000 1.227 148 I HN 0.482 nan 8.210 nan 0.000 0.434 149 D N 2.142 122.650 120.400 0.179 0.000 2.622 149 D HA 0.222 4.864 4.640 0.003 0.000 0.255 149 D C -0.786 175.606 176.300 0.154 0.000 1.246 149 D CA 0.204 54.361 54.000 0.261 0.000 0.795 149 D CB 1.827 42.598 40.800 -0.048 0.000 1.369 149 D HN 0.711 nan 8.370 nan 0.000 0.425 150 E N -0.609 119.677 120.200 0.142 0.000 2.269 150 E HA -0.176 4.176 4.350 0.003 0.000 0.223 150 E C -0.818 175.851 176.600 0.115 0.000 1.244 150 E CA 0.797 57.265 56.400 0.113 0.000 0.713 150 E CB -1.591 28.155 29.700 0.076 0.000 1.178 150 E HN 0.471 nan 8.360 nan 0.000 0.370 151 A N 0.947 123.875 122.820 0.179 0.000 2.451 151 A HA 0.531 4.852 4.320 0.003 0.000 0.266 151 A C 0.476 178.279 177.584 0.364 0.000 1.119 151 A CA 0.078 52.330 52.037 0.357 0.000 0.786 151 A CB 0.387 19.736 19.000 0.581 0.000 1.061 151 A HN 0.292 nan 8.150 nan 0.000 0.503 152 I N 1.565 122.212 120.570 0.128 0.000 2.730 152 I HA 0.600 4.772 4.170 0.003 0.000 0.298 152 I C 0.503 176.277 176.117 -0.572 0.000 1.089 152 I CA -0.521 60.577 61.300 -0.337 0.000 1.041 152 I CB 2.767 40.416 38.000 -0.585 0.000 1.235 152 I HN 0.699 nan 8.210 nan 0.000 0.423 153 G N 3.545 111.664 108.800 -1.135 0.000 2.666 153 G HA2 0.822 4.784 3.960 0.003 0.000 0.303 153 G HA3 0.822 4.784 3.960 0.003 0.000 0.303 153 G C -1.339 173.438 174.900 -0.206 0.000 1.412 153 G CA -0.355 44.321 45.100 -0.706 0.000 0.979 153 G HN 0.826 nan 8.290 nan 0.000 0.507 154 A N 1.373 124.158 122.820 -0.060 0.000 2.583 154 A HA 0.872 5.193 4.320 0.003 0.000 0.289 154 A C 0.150 177.861 177.584 0.213 0.000 1.151 154 A CA -0.174 51.896 52.037 0.054 0.000 0.695 154 A CB 0.907 19.894 19.000 -0.023 0.000 1.290 154 A HN 2.184 nan 8.150 nan 0.000 0.419 155 V N -0.767 119.193 119.914 0.076 0.000 2.901 155 V HA 0.483 4.604 4.120 0.003 0.000 0.307 155 V C 0.855 176.978 176.094 0.049 0.000 1.084 155 V CA -0.333 62.034 62.300 0.111 0.000 1.184 155 V CB -0.352 31.456 31.823 -0.024 0.000 0.941 155 V HN 2.193 nan 8.190 nan 0.000 0.493 156 A N 3.824 126.621 122.820 -0.038 0.000 2.587 156 A HA 0.453 4.775 4.320 0.003 0.000 0.235 156 A C 1.711 179.286 177.584 -0.015 0.000 1.044 156 A CA 0.677 52.682 52.037 -0.054 0.000 0.754 156 A CB -0.928 17.991 19.000 -0.137 0.000 0.968 156 A HN 2.883 nan 8.150 nan 0.000 0.509 157 G N 1.789 110.593 108.800 0.007 0.000 2.205 157 G HA2 -0.240 3.721 3.960 0.003 0.000 0.261 157 G HA3 -0.240 3.721 3.960 0.003 0.000 0.261 157 G C 0.570 175.509 174.900 0.066 0.000 0.980 157 G CA 0.657 45.771 45.100 0.024 0.000 0.632 157 G HN 1.351 nan 8.290 nan 0.000 0.533 158 T N 1.089 115.692 114.554 0.081 0.000 2.905 158 T HA 0.332 4.684 4.350 0.003 0.000 0.299 158 T C 0.693 175.505 174.700 0.187 0.000 1.024 158 T CA 0.448 62.620 62.100 0.121 0.000 1.151 158 T CB 1.595 70.544 68.868 0.135 0.000 0.987 158 T HN 0.470 nan 8.240 nan 0.000 0.535 159 V N 6.227 126.237 119.914 0.160 0.000 2.385 159 V HA 0.375 4.496 4.120 0.003 0.000 0.269 159 V C 0.288 176.456 176.094 0.123 0.000 1.043 159 V CA -0.362 62.044 62.300 0.177 0.000 0.906 159 V CB 0.638 32.532 31.823 0.118 0.000 0.995 159 V HN 0.714 nan 8.190 nan 0.000 0.467 160 I N 4.833 125.432 120.570 0.048 0.000 2.410 160 I HA 0.395 4.566 4.170 0.003 0.000 0.286 160 I C 0.340 176.347 176.117 -0.184 0.000 1.009 160 I CA -0.639 60.596 61.300 -0.108 0.000 1.111 160 I CB 1.681 39.559 38.000 -0.203 0.000 1.262 160 I HN 0.523 nan 8.210 nan 0.000 0.443 161 E N 0.000 120.139 120.200 -0.102 0.000 2.725 161 E HA 0.000 4.352 4.350 0.003 0.000 0.291 161 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 161 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440