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 1we0_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLIGTEVQPF RAQAFQSGKD FFEVTEADLK GKWSIVVFYP ADFSFVCPTE DATA SEQUENCE LEDVQKEYAE LKKLGVEVYS VSTDTHFVHK AWHENSPAVG SIEYIMIGDP DATA SEQUENCE SQTISRQFDV LNEETGLADR GTFIIDPDGV IQAIEINADG IGRDASTLIN DATA SEQUENCE KVKAAQYVRE NPGEVC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 L N 0.910 122.162 121.223 0.049 0.000 2.622 2 L HA 0.260 4.599 4.340 -0.002 0.000 0.233 2 L C 0.846 177.756 176.870 0.067 0.000 1.156 2 L CA 0.153 55.025 54.840 0.054 0.000 0.866 2 L CB -0.484 41.633 42.059 0.097 0.000 0.980 2 L HN 0.675 nan 8.230 nan 0.000 0.448 3 I N 0.930 121.535 120.570 0.059 0.000 2.668 3 I HA 0.127 4.296 4.170 -0.002 0.000 0.285 3 I C 1.321 177.465 176.117 0.045 0.000 1.168 3 I CA 1.006 62.342 61.300 0.059 0.000 1.424 3 I CB 0.411 38.434 38.000 0.039 0.000 1.377 3 I HN 0.298 nan 8.210 nan 0.000 0.560 4 G N 3.250 112.080 108.800 0.051 0.000 2.176 4 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.253 4 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.253 4 G C 0.422 175.330 174.900 0.013 0.000 0.979 4 G CA 0.392 45.511 45.100 0.033 0.000 0.641 4 G HN 1.006 nan 8.290 nan 0.000 0.530 5 T N -1.930 112.628 114.554 0.008 0.000 2.847 5 T HA 0.654 5.003 4.350 -0.002 0.000 0.279 5 T C -0.038 174.639 174.700 -0.038 0.000 0.984 5 T CA -0.112 61.975 62.100 -0.022 0.000 0.988 5 T CB 2.439 71.284 68.868 -0.039 0.000 1.040 5 T HN 0.265 nan 8.240 nan 0.000 0.528 6 E N 0.377 120.542 120.200 -0.059 0.000 2.216 6 E HA 0.421 4.770 4.350 -0.002 0.000 0.279 6 E C -0.521 176.010 176.600 -0.115 0.000 0.997 6 E CA -0.819 55.539 56.400 -0.070 0.000 0.817 6 E CB 1.574 31.240 29.700 -0.057 0.000 1.096 6 E HN 0.503 nan 8.360 nan 0.000 0.393 7 V N 4.412 124.254 119.914 -0.120 0.000 2.617 7 V HA -0.132 3.987 4.120 -0.002 0.000 0.304 7 V C 0.553 176.579 176.094 -0.114 0.000 1.040 7 V CA 0.659 62.850 62.300 -0.181 0.000 1.149 7 V CB 0.512 32.301 31.823 -0.057 0.000 0.914 7 V HN 0.699 nan 8.190 nan 0.000 0.487 8 Q N 5.641 125.349 119.800 -0.154 0.000 2.312 8 Q HA 0.291 4.630 4.340 -0.002 0.000 0.236 8 Q C -2.317 173.727 176.000 0.073 0.000 0.965 8 Q CA -1.761 54.007 55.803 -0.060 0.000 0.894 8 Q CB 0.542 29.223 28.738 -0.095 0.000 1.225 8 Q HN 0.504 nan 8.270 nan 0.000 0.478 9 P HA -0.033 nan 4.420 nan 0.000 0.264 9 P C -1.200 176.194 177.300 0.156 0.000 1.193 9 P CA 0.539 63.666 63.100 0.046 0.000 0.763 9 P CB 0.109 31.803 31.700 -0.010 0.000 0.810 10 F N 0.621 120.541 119.950 -0.051 0.000 2.693 10 F HA 0.745 5.271 4.527 -0.002 0.000 0.309 10 F C -1.322 174.444 175.800 -0.055 0.000 1.129 10 F CA -1.455 56.518 58.000 -0.046 0.000 0.948 10 F CB 1.790 40.773 39.000 -0.030 0.000 1.315 10 F HN 0.113 nan 8.300 nan 0.000 0.447 11 R N 2.453 122.937 120.500 -0.027 0.000 2.514 11 R HA 0.886 5.225 4.340 -0.002 0.000 0.296 11 R C -1.976 174.331 176.300 0.012 0.000 1.012 11 R CA -0.357 55.660 56.100 -0.139 0.000 0.897 11 R CB 1.721 31.955 30.300 -0.110 0.000 1.184 11 R HN 1.379 nan 8.270 nan 0.000 0.440 12 A N 2.922 125.738 122.820 -0.008 0.000 2.594 12 A HA 0.536 4.855 4.320 -0.002 0.000 0.291 12 A C -1.501 175.987 177.584 -0.161 0.000 1.105 12 A CA -0.887 51.132 52.037 -0.030 0.000 0.694 12 A CB 1.887 20.935 19.000 0.081 0.000 1.291 12 A HN 0.552 nan 8.150 nan 0.000 0.410 13 Q N 0.141 119.761 119.800 -0.300 0.000 2.288 13 Q HA 0.651 4.990 4.340 -0.002 0.000 0.254 13 Q C -0.082 175.704 176.000 -0.357 0.000 0.932 13 Q CA 0.177 55.680 55.803 -0.500 0.000 0.902 13 Q CB 1.548 29.534 28.738 -1.253 0.000 1.203 13 Q HN 1.044 nan 8.270 nan 0.000 0.415 14 A N 2.039 124.694 122.820 -0.275 0.000 2.479 14 A HA 0.811 5.130 4.320 -0.002 0.000 0.296 14 A C -1.651 176.100 177.584 0.279 0.000 1.121 14 A CA -0.609 51.345 52.037 -0.140 0.000 0.743 14 A CB 1.519 20.246 19.000 -0.454 0.000 1.323 14 A HN 0.544 nan 8.150 nan 0.000 0.415 15 F N 0.358 120.465 119.950 0.262 0.000 2.565 15 F HA 0.735 5.261 4.527 -0.001 0.000 0.313 15 F C -0.602 175.406 175.800 0.346 0.000 1.091 15 F CA -0.596 57.721 58.000 0.529 0.000 0.915 15 F CB 2.038 41.387 39.000 0.583 0.000 1.208 15 F HN 0.706 nan 8.300 nan 0.000 0.453 16 Q N 3.968 123.403 119.800 -0.608 0.000 2.268 16 Q HA 0.322 4.661 4.340 -0.002 0.000 0.266 16 Q C -1.264 174.213 176.000 -0.872 0.000 1.006 16 Q CA -0.714 54.636 55.803 -0.756 0.000 0.824 16 Q CB 2.045 30.712 28.738 -0.118 0.000 1.306 16 Q HN 0.849 nan 8.270 nan 0.000 0.424 17 S N 2.635 117.802 115.700 -0.888 0.000 2.811 17 S HA 0.316 4.785 4.470 -0.002 0.000 0.325 17 S C 0.780 175.298 174.600 -0.135 0.000 1.224 17 S CA 1.728 59.740 58.200 -0.313 0.000 1.125 17 S CB -0.769 62.364 63.200 -0.112 0.000 0.867 17 S HN 0.998 nan 8.310 nan 0.000 0.512 18 G N 5.204 113.994 108.800 -0.017 0.000 2.261 18 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.228 18 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.228 18 G C -0.472 174.400 174.900 -0.046 0.000 2.090 18 G CA -0.230 44.851 45.100 -0.031 0.000 1.588 18 G HN 0.925 nan 8.290 nan 0.000 0.520 19 K N 1.926 122.242 120.400 -0.140 0.000 2.355 19 K HA 0.453 4.772 4.320 -0.002 0.000 0.270 19 K C -0.496 176.064 176.600 -0.067 0.000 1.003 19 K CA 0.087 56.259 56.287 -0.191 0.000 0.957 19 K CB 1.210 33.432 32.500 -0.463 0.000 0.939 19 K HN 0.397 nan 8.250 nan 0.000 0.482 20 D N 1.747 122.128 120.400 -0.032 0.000 2.329 20 D HA 0.044 4.683 4.640 -0.002 0.000 0.246 20 D C -0.271 176.171 176.300 0.235 0.000 1.111 20 D CA -0.530 53.480 54.000 0.016 0.000 0.941 20 D CB 0.469 41.244 40.800 -0.042 0.000 1.169 20 D HN 0.281 nan 8.370 nan 0.000 0.441 21 F N 1.527 121.739 119.950 0.438 0.000 2.406 21 F HA -0.074 4.452 4.527 -0.002 0.000 0.388 21 F C 0.536 176.665 175.800 0.547 0.000 0.948 21 F CA 0.582 58.909 58.000 0.544 0.000 1.182 21 F CB -0.917 38.371 39.000 0.480 0.000 0.890 21 F HN 0.179 nan 8.300 nan 0.000 0.570 22 F N -1.254 118.884 119.950 0.313 0.000 2.668 22 F HA 0.609 5.135 4.527 -0.002 0.000 0.309 22 F C -0.557 175.292 175.800 0.081 0.000 1.117 22 F CA -1.511 56.585 58.000 0.160 0.000 0.951 22 F CB 1.443 40.517 39.000 0.123 0.000 1.323 22 F HN 0.387 nan 8.300 nan 0.000 0.451 23 E N 1.049 121.296 120.200 0.078 0.000 2.349 23 E HA 0.629 4.978 4.350 -0.002 0.000 0.262 23 E C -1.456 175.046 176.600 -0.164 0.000 1.088 23 E CA -0.716 55.632 56.400 -0.087 0.000 0.899 23 E CB 1.900 31.579 29.700 -0.035 0.000 1.044 23 E HN 0.540 nan 8.360 nan 0.000 0.420 24 V N 1.717 121.514 119.914 -0.195 0.000 2.932 24 V HA 0.391 4.510 4.120 -0.002 0.000 0.307 24 V C -0.324 175.541 176.094 -0.381 0.000 1.147 24 V CA -0.674 61.504 62.300 -0.204 0.000 0.951 24 V CB 2.095 33.836 31.823 -0.137 0.000 1.031 24 V HN 0.952 nan 8.190 nan 0.000 0.426 25 T N -0.958 113.303 114.554 -0.489 0.000 2.864 25 T HA 0.427 4.776 4.350 -0.002 0.000 0.289 25 T C 0.760 174.921 174.700 -0.898 0.000 1.082 25 T CA -0.164 61.432 62.100 -0.840 0.000 1.009 25 T CB 1.872 70.475 68.868 -0.442 0.000 1.234 25 T HN 0.712 nan 8.240 nan 0.000 0.526 26 E N 0.639 120.298 120.200 -0.901 0.000 2.331 26 E HA -0.147 4.202 4.350 -0.002 0.000 0.199 26 E C 1.801 178.306 176.600 -0.157 0.000 1.008 26 E CA 1.573 57.803 56.400 -0.284 0.000 0.843 26 E CB -1.043 28.623 29.700 -0.057 0.000 0.761 26 E HN 0.768 nan 8.360 nan 0.000 0.507 27 A N 1.393 124.094 122.820 -0.199 0.000 1.969 27 A HA -0.146 4.172 4.320 -0.002 0.000 0.218 27 A C 1.518 179.064 177.584 -0.063 0.000 1.169 27 A CA 1.422 53.394 52.037 -0.108 0.000 0.635 27 A CB -0.411 18.529 19.000 -0.101 0.000 0.810 27 A HN 0.209 nan 8.150 nan 0.000 0.445 28 D N -0.314 120.043 120.400 -0.071 0.000 2.350 28 D HA -0.009 4.629 4.640 -0.002 0.000 0.216 28 D C 1.428 177.754 176.300 0.044 0.000 0.968 28 D CA 0.613 54.630 54.000 0.028 0.000 0.894 28 D CB -0.047 40.802 40.800 0.082 0.000 0.909 28 D HN 0.458 nan 8.370 nan 0.000 0.520 29 L N -0.317 120.889 121.223 -0.029 0.000 2.554 29 L HA 0.165 4.504 4.340 -0.002 0.000 0.225 29 L C 0.677 177.533 176.870 -0.023 0.000 1.104 29 L CA 0.262 55.083 54.840 -0.032 0.000 0.866 29 L CB 0.124 42.159 42.059 -0.039 0.000 1.047 29 L HN -0.129 nan 8.230 nan 0.000 0.468 30 K N -0.399 119.982 120.400 -0.033 0.000 2.095 30 K HA 0.525 4.844 4.320 -0.002 0.000 0.252 30 K C 0.897 177.470 176.600 -0.045 0.000 0.977 30 K CA 0.211 56.463 56.287 -0.059 0.000 0.900 30 K CB 1.416 33.882 32.500 -0.057 0.000 1.060 30 K HN 0.015 nan 8.250 nan 0.000 0.449 31 G N 0.619 109.376 108.800 -0.073 0.000 2.268 31 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.240 31 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.240 31 G C -0.143 174.735 174.900 -0.036 0.000 1.010 31 G CA 0.719 45.793 45.100 -0.044 0.000 0.618 31 G HN 0.580 nan 8.290 nan 0.000 0.516 32 K N -0.783 119.590 120.400 -0.044 0.000 2.533 32 K HA 0.442 4.761 4.320 -0.002 0.000 0.272 32 K C -1.378 175.206 176.600 -0.026 0.000 0.985 32 K CA -1.376 54.921 56.287 0.016 0.000 0.876 32 K CB 0.618 33.189 32.500 0.118 0.000 1.452 32 K HN 0.124 nan 8.250 nan 0.000 0.439 33 W N 2.470 123.822 121.300 0.087 0.000 2.546 33 W HA 0.236 4.895 4.660 -0.001 0.000 0.323 33 W C 0.203 176.801 176.519 0.131 0.000 1.272 33 W CA 0.224 57.626 57.345 0.095 0.000 1.404 33 W CB 0.693 30.200 29.460 0.078 0.000 1.411 33 W HN 0.502 nan 8.180 nan 0.000 0.480 34 S N 4.443 120.315 115.700 0.287 0.000 2.549 34 S HA 0.754 5.222 4.470 -0.002 0.000 0.297 34 S C -0.750 174.017 174.600 0.278 0.000 1.115 34 S CA -1.053 57.334 58.200 0.312 0.000 1.059 34 S CB 2.081 65.436 63.200 0.258 0.000 1.046 34 S HN 0.495 nan 8.310 nan 0.000 0.506 35 I N 2.084 122.816 120.570 0.271 0.000 2.468 35 I HA 0.613 4.782 4.170 -0.002 0.000 0.284 35 I C -0.981 175.219 176.117 0.139 0.000 1.038 35 I CA -1.090 60.327 61.300 0.196 0.000 1.083 35 I CB 1.418 39.511 38.000 0.154 0.000 1.223 35 I HN 0.675 nan 8.210 nan 0.000 0.443 36 V N 7.387 127.350 119.914 0.081 0.000 2.427 36 V HA 0.660 4.779 4.120 -0.002 0.000 0.286 36 V C -1.179 174.890 176.094 -0.042 0.000 1.034 36 V CA -0.204 62.048 62.300 -0.079 0.000 0.893 36 V CB 1.637 33.231 31.823 -0.382 0.000 0.982 36 V HN 0.624 nan 8.190 nan 0.000 0.452 37 V N 7.556 127.410 119.914 -0.100 0.000 2.448 37 V HA 0.646 4.765 4.120 -0.002 0.000 0.295 37 V C -0.827 175.275 176.094 0.013 0.000 1.025 37 V CA -0.500 61.826 62.300 0.044 0.000 0.859 37 V CB 1.300 33.147 31.823 0.039 0.000 0.988 37 V HN 0.846 nan 8.190 nan 0.000 0.431 38 F N 7.127 127.123 119.950 0.078 0.000 2.399 38 F HA 0.782 5.308 4.527 -0.002 0.000 0.328 38 F C -0.157 175.743 175.800 0.166 0.000 1.084 38 F CA -0.098 57.916 58.000 0.024 0.000 1.053 38 F CB 1.659 40.634 39.000 -0.042 0.000 1.209 38 F HN 0.701 nan 8.300 nan 0.000 0.502 39 Y N 0.449 120.883 120.300 0.224 0.000 2.581 39 Y HA 0.535 5.084 4.550 -0.002 0.000 0.337 39 Y C -2.770 173.200 175.900 0.117 0.000 1.108 39 Y CA -2.958 55.236 58.100 0.157 0.000 1.033 39 Y CB 0.392 38.942 38.460 0.149 0.000 1.318 39 Y HN 0.229 nan 8.280 nan 0.000 0.459 40 P HA -0.078 nan 4.420 nan 0.000 0.203 40 P C -0.429 176.855 177.300 -0.027 0.000 1.087 40 P CA 3.030 66.169 63.100 0.065 0.000 0.952 40 P CB -0.000 31.766 31.700 0.111 0.000 0.758 41 A N -2.136 120.710 122.820 0.043 0.000 2.572 41 A HA 0.435 4.754 4.320 -0.002 0.000 0.295 41 A C -1.131 176.358 177.584 -0.157 0.000 1.072 41 A CA -0.634 51.357 52.037 -0.077 0.000 0.691 41 A CB 0.770 19.706 19.000 -0.107 0.000 1.291 41 A HN -0.056 nan 8.150 nan 0.000 0.404 42 D N -0.028 120.123 120.400 -0.415 0.000 2.360 42 D HA 0.418 5.057 4.640 -0.002 0.000 0.242 42 D C 0.242 175.964 176.300 -0.964 0.000 1.184 42 D CA 0.459 53.683 54.000 -1.292 0.000 0.930 42 D CB 0.019 40.076 40.800 -1.238 0.000 1.161 42 D HN 0.475 nan 8.370 nan 0.000 0.447 43 F N -1.069 118.108 119.950 -1.289 0.000 3.079 43 F HA -0.276 4.250 4.527 -0.002 0.000 0.285 43 F C 1.281 176.948 175.800 -0.223 0.000 0.819 43 F CA 0.583 58.355 58.000 -0.380 0.000 1.067 43 F CB -2.138 36.694 39.000 -0.279 0.000 1.263 43 F HN 0.129 nan 8.300 nan 0.000 0.458 44 S N -0.351 115.289 115.700 -0.099 0.000 2.596 44 S HA 0.323 4.792 4.470 -0.002 0.000 0.260 44 S C 1.354 175.963 174.600 0.015 0.000 1.336 44 S CA -0.294 57.842 58.200 -0.108 0.000 0.993 44 S CB 0.574 63.770 63.200 -0.008 0.000 0.923 44 S HN 0.082 nan 8.310 nan 0.000 0.567 45 F N 1.513 121.533 119.950 0.117 0.000 2.163 45 F HA 0.071 4.597 4.527 -0.002 0.000 0.297 45 F C 1.381 177.251 175.800 0.117 0.000 1.094 45 F CA 0.741 58.808 58.000 0.111 0.000 1.290 45 F CB -1.278 37.770 39.000 0.080 0.000 1.017 45 F HN 0.464 nan 8.300 nan 0.000 0.483 46 V N -0.695 119.404 119.914 0.307 0.000 2.673 46 V HA -0.003 4.116 4.120 -0.002 0.000 0.303 46 V C 0.287 176.502 176.094 0.203 0.000 1.046 46 V CA -2.083 60.347 62.300 0.216 0.000 1.126 46 V CB -0.642 31.289 31.823 0.180 0.000 0.934 46 V HN 0.186 nan 8.190 nan 0.000 0.487 47 C N 7.965 127.359 119.300 0.157 0.000 2.634 47 C HA 0.233 4.692 4.460 -0.002 0.000 0.418 47 C C -0.170 174.887 174.990 0.112 0.000 1.373 47 C CA -0.307 58.787 59.018 0.128 0.000 1.756 47 C CB -0.239 27.552 27.740 0.085 0.000 2.589 47 C HN 0.894 nan 8.230 nan 0.000 0.602 48 P HA -0.031 nan 4.420 nan 0.000 0.269 48 P C 1.114 178.403 177.300 -0.019 0.000 1.376 48 P CA 0.694 63.812 63.100 0.029 0.000 0.775 48 P CB -0.285 31.338 31.700 -0.128 0.000 1.345 49 T N 0.804 115.367 114.554 0.016 0.000 2.565 49 T HA -0.241 4.108 4.350 -0.002 0.000 0.265 49 T C 1.620 176.327 174.700 0.011 0.000 1.082 49 T CA 1.744 63.851 62.100 0.012 0.000 1.173 49 T CB -0.552 68.334 68.868 0.030 0.000 0.864 49 T HN 0.381 nan 8.240 nan 0.000 0.425 50 E N 0.556 120.773 120.200 0.027 0.000 2.086 50 E HA -0.175 4.173 4.350 -0.002 0.000 0.205 50 E C 2.315 178.928 176.600 0.022 0.000 1.027 50 E CA 1.175 57.594 56.400 0.032 0.000 0.830 50 E CB -0.349 29.384 29.700 0.055 0.000 0.751 50 E HN 0.244 nan 8.360 nan 0.000 0.456 51 L N 1.214 122.434 121.223 -0.005 0.000 2.012 51 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 51 L C 2.584 179.495 176.870 0.068 0.000 1.073 51 L CA 2.133 56.983 54.840 0.018 0.000 0.748 51 L CB -1.510 40.488 42.059 -0.103 0.000 0.891 51 L HN 0.349 nan 8.230 nan 0.000 0.431 52 E N -1.109 119.084 120.200 -0.012 0.000 2.152 52 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 52 E C 1.456 178.077 176.600 0.034 0.000 0.983 52 E CA 0.951 57.345 56.400 -0.010 0.000 0.818 52 E CB -0.296 29.368 29.700 -0.059 0.000 0.758 52 E HN 0.424 nan 8.360 nan 0.000 0.467 53 D N 1.294 121.713 120.400 0.031 0.000 2.123 53 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 53 D C 2.178 178.513 176.300 0.058 0.000 0.992 53 D CA 1.395 55.416 54.000 0.036 0.000 0.833 53 D CB 0.048 40.865 40.800 0.028 0.000 0.954 53 D HN 0.136 nan 8.370 nan 0.000 0.455 54 V N 1.023 120.978 119.914 0.068 0.000 2.515 54 V HA -0.230 3.889 4.120 -0.002 0.000 0.250 54 V C 2.470 178.668 176.094 0.174 0.000 1.058 54 V CA 1.302 63.640 62.300 0.063 0.000 1.064 54 V CB -0.421 31.366 31.823 -0.060 0.000 0.675 54 V HN 0.095 nan 8.190 nan 0.000 0.461 55 Q N 1.114 121.063 119.800 0.249 0.000 2.084 55 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 55 Q C 2.077 178.196 176.000 0.199 0.000 0.978 55 Q CA 1.869 57.819 55.803 0.245 0.000 0.844 55 Q CB -0.326 28.448 28.738 0.061 0.000 0.898 55 Q HN 0.645 nan 8.270 nan 0.000 0.426 56 K N 0.223 120.695 120.400 0.120 0.000 2.009 56 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 56 K C 1.903 178.566 176.600 0.104 0.000 1.049 56 K CA 1.487 57.827 56.287 0.088 0.000 0.929 56 K CB -0.238 32.294 32.500 0.053 0.000 0.714 56 K HN 0.265 nan 8.250 nan 0.000 0.440 57 E N 0.340 120.604 120.200 0.106 0.000 2.409 57 E HA -0.177 4.172 4.350 -0.002 0.000 0.198 57 E C 1.737 178.427 176.600 0.150 0.000 1.024 57 E CA 0.616 57.073 56.400 0.095 0.000 0.861 57 E CB -0.188 29.555 29.700 0.071 0.000 0.788 57 E HN 0.342 nan 8.360 nan 0.000 0.521 58 Y N 2.007 122.335 120.300 0.048 0.000 2.165 58 Y HA -0.262 4.288 4.550 -0.001 0.000 0.286 58 Y C 2.349 178.269 175.900 0.035 0.000 1.155 58 Y CA 0.986 59.122 58.100 0.059 0.000 1.164 58 Y CB -0.722 37.821 38.460 0.138 0.000 0.978 58 Y HN 0.032 nan 8.280 nan 0.000 0.513 59 A N 0.365 123.185 122.820 0.001 0.000 1.859 59 A HA -0.312 4.007 4.320 -0.002 0.000 0.218 59 A C 2.162 179.677 177.584 -0.115 0.000 1.209 59 A CA 2.473 54.448 52.037 -0.102 0.000 0.639 59 A CB -0.992 17.991 19.000 -0.027 0.000 0.835 59 A HN 0.633 nan 8.150 nan 0.000 0.450 60 E N -0.422 119.749 120.200 -0.048 0.000 2.077 60 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 60 E C 2.035 178.607 176.600 -0.047 0.000 0.989 60 E CA 1.021 57.396 56.400 -0.042 0.000 0.800 60 E CB -0.332 29.358 29.700 -0.017 0.000 0.746 60 E HN 0.598 nan 8.360 nan 0.000 0.452 61 L N 1.234 122.443 121.223 -0.023 0.000 2.081 61 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 61 L C 2.390 179.236 176.870 -0.040 0.000 1.080 61 L CA 1.367 56.208 54.840 0.001 0.000 0.754 61 L CB -0.263 41.850 42.059 0.091 0.000 0.893 61 L HN 0.095 nan 8.230 nan 0.000 0.433 62 K N -0.115 120.190 120.400 -0.159 0.000 2.097 62 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 62 K C 2.064 178.610 176.600 -0.091 0.000 1.049 62 K CA 1.217 57.394 56.287 -0.184 0.000 0.933 62 K CB -0.092 32.188 32.500 -0.367 0.000 0.717 62 K HN 0.338 nan 8.250 nan 0.000 0.442 63 K N 0.648 120.998 120.400 -0.084 0.000 2.103 63 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 63 K C 1.631 178.213 176.600 -0.030 0.000 1.048 63 K CA 1.064 57.321 56.287 -0.051 0.000 0.930 63 K CB -0.122 32.350 32.500 -0.047 0.000 0.716 63 K HN -0.011 nan 8.250 nan 0.000 0.444 64 L N 0.144 121.348 121.223 -0.031 0.000 2.650 64 L HA 0.084 4.423 4.340 -0.002 0.000 0.235 64 L C 0.898 177.774 176.870 0.008 0.000 1.149 64 L CA 0.781 55.602 54.840 -0.033 0.000 0.887 64 L CB -0.396 41.622 42.059 -0.067 0.000 1.021 64 L HN 0.415 nan 8.230 nan 0.000 0.441 65 G N -0.604 108.220 108.800 0.039 0.000 2.225 65 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.264 65 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.264 65 G C 0.009 175.017 174.900 0.180 0.000 1.060 65 G CA 0.196 45.358 45.100 0.104 0.000 0.833 65 G HN 0.132 nan 8.290 nan 0.000 0.498 66 V N -0.257 119.741 119.914 0.141 0.000 2.581 66 V HA 0.742 4.861 4.120 -0.002 0.000 0.303 66 V C 0.150 176.360 176.094 0.193 0.000 1.041 66 V CA -0.724 61.701 62.300 0.208 0.000 0.907 66 V CB 1.974 33.900 31.823 0.171 0.000 0.994 66 V HN 0.452 nan 8.190 nan 0.000 0.442 67 E N 2.931 123.275 120.200 0.239 0.000 2.207 67 E HA 0.673 5.022 4.350 -0.002 0.000 0.270 67 E C -1.483 175.208 176.600 0.152 0.000 0.927 67 E CA -0.442 56.078 56.400 0.200 0.000 0.799 67 E CB 2.098 31.899 29.700 0.170 0.000 1.172 67 E HN 0.339 nan 8.360 nan 0.000 0.404 68 V N 4.423 124.306 119.914 -0.053 0.000 2.495 68 V HA 0.461 4.580 4.120 -0.002 0.000 0.298 68 V C -1.118 174.694 176.094 -0.471 0.000 1.031 68 V CA -0.647 61.504 62.300 -0.248 0.000 0.871 68 V CB 1.028 32.509 31.823 -0.569 0.000 0.988 68 V HN 0.613 nan 8.190 nan 0.000 0.432 69 Y N 2.142 122.305 120.300 -0.228 0.000 2.361 69 Y HA 0.581 5.131 4.550 -0.001 0.000 0.337 69 Y C 0.419 176.172 175.900 -0.245 0.000 0.965 69 Y CA -0.670 57.318 58.100 -0.186 0.000 1.091 69 Y CB 2.239 40.596 38.460 -0.173 0.000 1.182 69 Y HN 0.622 nan 8.280 nan 0.000 0.450 70 S N 2.610 118.314 115.700 0.007 0.000 2.525 70 S HA 0.875 5.344 4.470 -0.002 0.000 0.290 70 S C -1.112 173.440 174.600 -0.081 0.000 1.152 70 S CA -0.438 57.797 58.200 0.059 0.000 1.072 70 S CB 1.207 64.598 63.200 0.318 0.000 1.027 70 S HN 0.425 nan 8.310 nan 0.000 0.500 71 V N 2.803 122.573 119.914 -0.240 0.000 2.760 71 V HA 0.837 4.956 4.120 -0.002 0.000 0.309 71 V C -0.378 175.397 176.094 -0.532 0.000 1.077 71 V CA -0.542 61.476 62.300 -0.471 0.000 0.910 71 V CB 1.706 32.909 31.823 -1.033 0.000 1.008 71 V HN 1.212 nan 8.190 nan 0.000 0.424 72 S N 0.496 115.974 115.700 -0.370 0.000 2.570 72 S HA 0.426 4.895 4.470 -0.002 0.000 0.270 72 S C 0.343 174.846 174.600 -0.162 0.000 1.149 72 S CA 0.022 57.963 58.200 -0.430 0.000 0.837 72 S CB 1.803 64.529 63.200 -0.791 0.000 1.124 72 S HN 0.989 nan 8.310 nan 0.000 0.465 73 T N -1.070 113.401 114.554 -0.138 0.000 3.308 73 T HA 0.135 4.484 4.350 -0.002 0.000 0.255 73 T C 0.043 174.670 174.700 -0.122 0.000 1.162 73 T CA 0.126 62.171 62.100 -0.091 0.000 1.031 73 T CB -0.819 68.008 68.868 -0.068 0.000 0.973 73 T HN 0.590 nan 8.240 nan 0.000 0.544 74 D N 2.995 123.277 120.400 -0.196 0.000 2.358 74 D HA 0.212 4.851 4.640 -0.002 0.000 0.244 74 D C 0.691 176.817 176.300 -0.290 0.000 1.163 74 D CA 0.065 53.900 54.000 -0.276 0.000 0.945 74 D CB 1.216 41.748 40.800 -0.448 0.000 1.152 74 D HN 0.405 nan 8.370 nan 0.000 0.451 75 T N -1.426 112.983 114.554 -0.241 0.000 2.904 75 T HA 0.040 4.389 4.350 -0.002 0.000 0.290 75 T C 1.514 176.053 174.700 -0.269 0.000 1.018 75 T CA -0.584 61.396 62.100 -0.200 0.000 1.075 75 T CB 0.704 69.474 68.868 -0.164 0.000 0.986 75 T HN 0.417 nan 8.240 nan 0.000 0.523 76 H N 0.916 119.727 119.070 -0.432 0.000 2.489 76 H HA -0.071 4.484 4.556 -0.002 0.000 0.293 76 H C 1.256 176.415 175.328 -0.282 0.000 1.066 76 H CA 0.929 56.831 56.048 -0.243 0.000 1.305 76 H CB -0.832 28.641 29.762 -0.482 0.000 1.386 76 H HN 0.576 nan 8.280 nan 0.000 0.551 77 F N 1.401 120.949 119.950 -0.669 0.000 2.075 77 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 77 F C 2.904 178.662 175.800 -0.070 0.000 1.113 77 F CA 1.214 58.980 58.000 -0.390 0.000 1.218 77 F CB -1.214 37.594 39.000 -0.319 0.000 0.984 77 F HN 0.204 nan 8.300 nan 0.000 0.472 78 V N -0.248 119.735 119.914 0.115 0.000 2.626 78 V HA -0.245 3.874 4.120 -0.002 0.000 0.252 78 V C 2.537 178.736 176.094 0.175 0.000 1.067 78 V CA 1.946 64.349 62.300 0.172 0.000 1.081 78 V CB -0.554 31.323 31.823 0.089 0.000 0.686 78 V HN 0.336 nan 8.190 nan 0.000 0.468 79 H N 0.726 119.907 119.070 0.186 0.000 2.321 79 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 79 H C 2.293 177.835 175.328 0.357 0.000 1.087 79 H CA 2.269 58.506 56.048 0.316 0.000 1.319 79 H CB -0.224 29.761 29.762 0.372 0.000 1.379 79 H HN 0.517 nan 8.280 nan 0.000 0.501 80 K N 0.653 121.195 120.400 0.236 0.000 2.002 80 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 80 K C 2.397 179.067 176.600 0.117 0.000 1.048 80 K CA 1.196 57.317 56.287 -0.277 0.000 0.930 80 K CB -0.074 32.143 32.500 -0.471 0.000 0.714 80 K HN 0.153 nan 8.250 nan 0.000 0.438 81 A N 1.053 124.010 122.820 0.228 0.000 1.869 81 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 81 A C 1.972 179.840 177.584 0.473 0.000 1.203 81 A CA 1.830 54.073 52.037 0.344 0.000 0.638 81 A CB -1.409 17.856 19.000 0.440 0.000 0.831 81 A HN 0.736 nan 8.150 nan 0.000 0.450 82 W N 0.131 121.502 121.300 0.118 0.000 2.318 82 W HA -0.240 4.420 4.660 -0.001 0.000 0.313 82 W C 2.229 178.759 176.519 0.018 0.000 1.221 82 W CA 2.014 59.183 57.345 -0.292 0.000 1.266 82 W CB -1.031 28.022 29.460 -0.678 0.000 1.150 82 W HN 0.655 nan 8.180 nan 0.000 0.496 83 H N -0.062 119.128 119.070 0.200 0.000 2.387 83 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 83 H C 1.984 177.352 175.328 0.067 0.000 1.099 83 H CA 2.629 58.739 56.048 0.104 0.000 1.315 83 H CB -0.125 29.879 29.762 0.403 0.000 1.380 83 H HN 0.337 nan 8.280 nan 0.000 0.513 84 E N -0.488 119.760 120.200 0.079 0.000 2.042 84 E HA -0.043 4.306 4.350 -0.002 0.000 0.189 84 E C 0.790 177.398 176.600 0.013 0.000 0.974 84 E CA 0.759 57.156 56.400 -0.005 0.000 0.806 84 E CB 0.055 29.791 29.700 0.060 0.000 0.769 84 E HN 0.468 nan 8.360 nan 0.000 0.451 85 N N 0.807 119.583 118.700 0.126 0.000 2.542 85 N HA 0.051 4.790 4.740 -0.002 0.000 0.234 85 N C -1.090 174.501 175.510 0.135 0.000 1.257 85 N CA 0.160 53.302 53.050 0.154 0.000 0.883 85 N CB 0.705 39.344 38.487 0.254 0.000 1.197 85 N HN -0.137 nan 8.380 nan 0.000 0.488 86 S N -0.496 115.202 115.700 -0.003 0.000 2.590 86 S HA 0.220 4.689 4.470 -0.002 0.000 0.286 86 S C -2.116 172.384 174.600 -0.166 0.000 1.147 86 S CA -1.083 57.070 58.200 -0.079 0.000 0.963 86 S CB 1.142 64.236 63.200 -0.178 0.000 1.124 86 S HN -0.063 nan 8.310 nan 0.000 0.458 87 P HA -0.068 nan 4.420 nan 0.000 0.214 87 P C 1.430 178.630 177.300 -0.166 0.000 1.163 87 P CA 1.770 64.794 63.100 -0.126 0.000 0.883 87 P CB -0.099 31.556 31.700 -0.075 0.000 0.788 88 A N 0.578 123.296 122.820 -0.171 0.000 1.842 88 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 88 A C 2.525 179.942 177.584 -0.278 0.000 1.206 88 A CA 2.754 54.675 52.037 -0.193 0.000 0.630 88 A CB -1.822 17.070 19.000 -0.181 0.000 0.839 88 A HN 0.163 nan 8.150 nan 0.000 0.447 89 V N 0.372 120.013 119.914 -0.454 0.000 2.913 89 V HA -0.010 4.109 4.120 -0.002 0.000 0.260 89 V C 2.069 178.013 176.094 -0.250 0.000 1.098 89 V CA 2.233 64.207 62.300 -0.544 0.000 1.121 89 V CB -0.869 30.218 31.823 -1.226 0.000 0.714 89 V HN 0.581 nan 8.190 nan 0.000 0.487 90 G N -0.522 108.083 108.800 -0.324 0.000 2.559 90 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.216 90 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.216 90 G C 1.529 176.292 174.900 -0.228 0.000 1.126 90 G CA 0.887 45.672 45.100 -0.526 0.000 0.778 90 G HN 0.602 nan 8.290 nan 0.000 0.543 91 S N 0.137 115.761 115.700 -0.128 0.000 2.527 91 S HA 0.196 4.665 4.470 -0.002 0.000 0.222 91 S C 0.932 175.483 174.600 -0.081 0.000 0.985 91 S CA -0.302 57.852 58.200 -0.077 0.000 0.921 91 S CB 0.106 63.254 63.200 -0.086 0.000 0.772 91 S HN 0.318 nan 8.310 nan 0.000 0.529 92 I N 2.662 123.154 120.570 -0.129 0.000 2.587 92 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 92 I C 1.121 176.953 176.117 -0.475 0.000 1.134 92 I CA 0.349 61.362 61.300 -0.477 0.000 1.410 92 I CB 0.570 38.136 38.000 -0.724 0.000 1.392 92 I HN 0.255 nan 8.210 nan 0.000 0.545 93 E N 5.001 124.896 120.200 -0.508 0.000 2.413 93 E HA 0.002 4.351 4.350 -0.002 0.000 0.203 93 E C -0.223 176.158 176.600 -0.365 0.000 0.957 93 E CA -0.030 56.202 56.400 -0.281 0.000 0.950 93 E CB 0.228 29.961 29.700 0.055 0.000 0.957 93 E HN 0.639 nan 8.360 nan 0.000 0.497 94 Y N 0.704 120.660 120.300 -0.573 0.000 2.220 94 Y HA 0.235 4.784 4.550 -0.002 0.000 0.347 94 Y C 0.736 176.379 175.900 -0.430 0.000 1.311 94 Y CA -1.414 56.290 58.100 -0.660 0.000 1.593 94 Y CB 0.104 37.929 38.460 -1.059 0.000 1.419 94 Y HN -0.277 nan 8.280 nan 0.000 0.614 95 I N 2.122 122.619 120.570 -0.122 0.000 2.648 95 I HA 0.032 4.201 4.170 -0.002 0.000 0.284 95 I C -0.138 175.940 176.117 -0.065 0.000 1.153 95 I CA 0.143 61.366 61.300 -0.128 0.000 1.426 95 I CB -0.074 37.774 38.000 -0.254 0.000 1.381 95 I HN 0.688 nan 8.210 nan 0.000 0.571 96 M N 7.113 126.639 119.600 -0.123 0.000 2.006 96 M HA 0.454 4.933 4.480 -0.002 0.000 0.314 96 M C -0.330 175.830 176.300 -0.234 0.000 0.926 96 M CA -0.268 54.912 55.300 -0.200 0.000 0.906 96 M CB 1.395 33.850 32.600 -0.242 0.000 1.422 96 M HN 0.337 nan 8.290 nan 0.000 0.397 97 I N 1.521 121.980 120.570 -0.185 0.000 2.581 97 I HA 0.445 4.614 4.170 -0.002 0.000 0.288 97 I C 0.875 177.002 176.117 0.016 0.000 1.047 97 I CA -0.396 60.844 61.300 -0.100 0.000 1.374 97 I CB 1.332 39.275 38.000 -0.095 0.000 1.423 97 I HN 0.661 nan 8.210 nan 0.000 0.549 98 G N 2.439 111.306 108.800 0.112 0.000 2.416 98 G HA2 0.361 4.320 3.960 -0.002 0.000 0.324 98 G HA3 0.361 4.320 3.960 -0.002 0.000 0.324 98 G C -0.981 173.924 174.900 0.009 0.000 1.194 98 G CA -0.150 45.064 45.100 0.191 0.000 0.922 98 G HN 0.640 nan 8.290 nan 0.000 0.467 99 D N 2.427 122.820 120.400 -0.012 0.000 2.943 99 D HA 0.293 4.932 4.640 -0.002 0.000 0.347 99 D C -1.006 175.271 176.300 -0.039 0.000 1.305 99 D CA -1.736 52.242 54.000 -0.035 0.000 0.870 99 D CB 1.372 42.152 40.800 -0.033 0.000 1.081 99 D HN 0.181 nan 8.370 nan 0.000 0.492 100 P HA -0.130 nan 4.420 nan 0.000 0.223 100 P C 1.132 178.415 177.300 -0.028 0.000 1.151 100 P CA 0.732 63.805 63.100 -0.044 0.000 0.787 100 P CB 0.224 31.897 31.700 -0.045 0.000 0.788 101 S N -0.918 114.769 115.700 -0.022 0.000 2.461 101 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 101 S C 1.364 175.957 174.600 -0.011 0.000 1.005 101 S CA 0.428 58.620 58.200 -0.012 0.000 0.942 101 S CB -0.852 62.345 63.200 -0.005 0.000 0.776 101 S HN 0.159 nan 8.310 nan 0.000 0.514 102 Q N -0.503 119.289 119.800 -0.014 0.000 2.282 102 Q HA -0.230 4.109 4.340 -0.002 0.000 0.182 102 Q C 1.409 177.405 176.000 -0.006 0.000 0.609 102 Q CA 1.398 57.194 55.803 -0.012 0.000 1.397 102 Q CB -2.727 26.000 28.738 -0.017 0.000 1.458 102 Q HN 0.897 nan 8.270 nan 0.000 0.852 103 T N -0.702 113.852 114.554 -0.000 0.000 2.720 103 T HA -0.168 4.180 4.350 -0.002 0.000 0.268 103 T C 1.641 176.342 174.700 0.001 0.000 1.037 103 T CA 1.593 63.696 62.100 0.006 0.000 1.144 103 T CB -0.661 68.222 68.868 0.027 0.000 0.864 103 T HN 0.644 nan 8.240 nan 0.000 0.444 104 I N -0.363 120.197 120.570 -0.017 0.000 2.439 104 I HA 0.015 4.184 4.170 -0.002 0.000 0.251 104 I C 2.310 178.505 176.117 0.131 0.000 1.139 104 I CA 1.078 62.349 61.300 -0.047 0.000 1.438 104 I CB -0.479 37.310 38.000 -0.351 0.000 1.085 104 I HN 0.106 nan 8.210 nan 0.000 0.427 105 S N 1.192 116.957 115.700 0.109 0.000 2.383 105 S HA -0.130 4.339 4.470 -0.002 0.000 0.227 105 S C 2.093 176.630 174.600 -0.106 0.000 1.026 105 S CA 1.498 59.697 58.200 -0.002 0.000 0.981 105 S CB -0.404 62.799 63.200 0.005 0.000 0.818 105 S HN 0.521 nan 8.310 nan 0.000 0.472 106 R N 1.107 121.580 120.500 -0.044 0.000 2.092 106 R HA -0.031 4.308 4.340 -0.002 0.000 0.231 106 R C 2.194 178.461 176.300 -0.055 0.000 1.119 106 R CA 1.288 57.358 56.100 -0.051 0.000 0.970 106 R CB -0.164 30.116 30.300 -0.034 0.000 0.864 106 R HN 0.410 nan 8.270 nan 0.000 0.440 107 Q N -0.875 118.897 119.800 -0.047 0.000 2.224 107 Q HA -0.106 4.233 4.340 -0.002 0.000 0.203 107 Q C 0.995 176.867 176.000 -0.214 0.000 0.970 107 Q CA 1.189 56.922 55.803 -0.118 0.000 0.865 107 Q CB 0.137 28.795 28.738 -0.134 0.000 0.922 107 Q HN 0.332 nan 8.270 nan 0.000 0.445 108 F N 0.591 120.386 119.950 -0.259 0.000 2.692 108 F HA 0.045 4.571 4.527 -0.002 0.000 0.303 108 F C 0.047 175.733 175.800 -0.192 0.000 1.114 108 F CA -0.075 57.715 58.000 -0.351 0.000 1.361 108 F CB 0.281 38.822 39.000 -0.764 0.000 1.063 108 F HN -0.023 nan 8.300 nan 0.000 0.550 109 D N 0.507 120.889 120.400 -0.030 0.000 2.802 109 D HA -0.203 4.436 4.640 -0.002 0.000 0.229 109 D C 0.344 176.628 176.300 -0.026 0.000 1.203 109 D CA 0.499 54.485 54.000 -0.022 0.000 0.712 109 D CB -0.794 40.011 40.800 0.007 0.000 0.973 109 D HN 0.173 nan 8.370 nan 0.000 0.407 110 V N 1.495 121.328 119.914 -0.135 0.000 3.440 110 V HA 0.267 4.386 4.120 -0.002 0.000 0.301 110 V C 0.037 176.014 176.094 -0.194 0.000 1.555 110 V CA -0.331 61.853 62.300 -0.194 0.000 1.095 110 V CB 0.403 31.965 31.823 -0.435 0.000 0.936 110 V HN 0.393 nan 8.190 nan 0.000 0.452 111 L N 1.814 122.952 121.223 -0.142 0.000 2.276 111 L HA 0.455 4.794 4.340 -0.002 0.000 0.286 111 L C 0.355 177.191 176.870 -0.057 0.000 1.061 111 L CA 0.461 55.244 54.840 -0.095 0.000 0.807 111 L CB 1.070 43.085 42.059 -0.074 0.000 1.177 111 L HN 0.315 nan 8.230 nan 0.000 0.429 112 N N 3.727 122.402 118.700 -0.042 0.000 2.448 112 N HA 0.001 4.740 4.740 -0.002 0.000 0.250 112 N C 0.574 176.071 175.510 -0.022 0.000 1.136 112 N CA -0.427 52.608 53.050 -0.026 0.000 0.953 112 N CB 0.536 39.014 38.487 -0.016 0.000 1.251 112 N HN 0.725 nan 8.380 nan 0.000 0.502 113 E N 2.596 122.784 120.200 -0.021 0.000 2.113 113 E HA -0.331 4.018 4.350 -0.002 0.000 0.210 113 E C 1.398 177.990 176.600 -0.014 0.000 1.040 113 E CA 2.043 58.433 56.400 -0.018 0.000 0.847 113 E CB 0.002 29.692 29.700 -0.015 0.000 0.755 113 E HN 0.896 nan 8.360 nan 0.000 0.459 114 E N -0.041 120.153 120.200 -0.010 0.000 2.152 114 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 114 E C 1.876 178.472 176.600 -0.006 0.000 0.983 114 E CA 1.706 58.102 56.400 -0.007 0.000 0.818 114 E CB -0.287 29.411 29.700 -0.003 0.000 0.758 114 E HN 0.245 nan 8.360 nan 0.000 0.467 115 T N -3.508 111.042 114.554 -0.007 0.000 3.057 115 T HA 0.297 4.646 4.350 -0.002 0.000 0.254 115 T C 1.623 176.314 174.700 -0.015 0.000 1.094 115 T CA 0.373 62.469 62.100 -0.007 0.000 1.088 115 T CB 0.268 69.135 68.868 -0.001 0.000 0.934 115 T HN 0.470 nan 8.240 nan 0.000 0.497 116 G N 1.189 109.978 108.800 -0.019 0.000 2.153 116 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.252 116 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.252 116 G C -0.171 174.710 174.900 -0.032 0.000 0.994 116 G CA 0.470 45.556 45.100 -0.025 0.000 0.698 116 G HN 0.654 nan 8.290 nan 0.000 0.521 117 L N -0.594 120.611 121.223 -0.030 0.000 2.303 117 L HA 0.892 5.230 4.340 -0.002 0.000 0.266 117 L C 0.757 177.608 176.870 -0.032 0.000 1.011 117 L CA -0.794 54.026 54.840 -0.035 0.000 0.818 117 L CB 1.877 43.920 42.059 -0.026 0.000 1.326 117 L HN 0.256 nan 8.230 nan 0.000 0.435 118 A N -0.055 122.747 122.820 -0.029 0.000 2.264 118 A HA 0.503 4.822 4.320 -0.002 0.000 0.304 118 A C -0.872 176.712 177.584 -0.000 0.000 1.100 118 A CA -0.571 51.449 52.037 -0.028 0.000 0.839 118 A CB 0.391 19.425 19.000 0.056 0.000 1.121 118 A HN 0.677 nan 8.150 nan 0.000 0.496 119 D N 0.050 120.435 120.400 -0.024 0.000 2.340 119 D HA 0.265 4.904 4.640 -0.002 0.000 0.251 119 D C -0.195 176.157 176.300 0.087 0.000 1.080 119 D CA -0.177 53.835 54.000 0.021 0.000 0.971 119 D CB 0.682 41.478 40.800 -0.007 0.000 1.137 119 D HN 0.413 nan 8.370 nan 0.000 0.475 120 R N 0.569 121.131 120.500 0.102 0.000 2.878 120 R HA 0.378 4.717 4.340 -0.002 0.000 0.239 120 R C 0.378 176.752 176.300 0.123 0.000 1.515 120 R CA -0.187 55.999 56.100 0.144 0.000 1.210 120 R CB -0.096 30.274 30.300 0.118 0.000 1.209 120 R HN 0.254 nan 8.270 nan 0.000 0.610 121 G N 0.707 109.621 108.800 0.191 0.000 2.495 121 G HA2 0.422 4.380 3.960 -0.002 0.000 0.318 121 G HA3 0.422 4.380 3.960 -0.002 0.000 0.318 121 G C -0.769 174.314 174.900 0.305 0.000 1.257 121 G CA -0.308 44.892 45.100 0.166 0.000 0.962 121 G HN 0.188 nan 8.290 nan 0.000 0.483 122 T N 1.355 115.976 114.554 0.110 0.000 2.848 122 T HA 0.603 4.952 4.350 -0.002 0.000 0.285 122 T C -1.210 173.549 174.700 0.097 0.000 0.995 122 T CA -0.127 62.092 62.100 0.198 0.000 0.970 122 T CB 0.940 69.862 68.868 0.090 0.000 0.976 122 T HN 0.274 nan 8.240 nan 0.000 0.441 123 F N 1.872 121.880 119.950 0.097 0.000 2.546 123 F HA 0.660 5.186 4.527 -0.002 0.000 0.320 123 F C 0.078 175.957 175.800 0.132 0.000 1.076 123 F CA -1.550 56.533 58.000 0.139 0.000 0.928 123 F CB 1.280 40.417 39.000 0.228 0.000 1.189 123 F HN 0.322 nan 8.300 nan 0.000 0.465 124 I N 4.073 124.840 120.570 0.329 0.000 2.406 124 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 124 I C -0.851 175.450 176.117 0.306 0.000 0.999 124 I CA -0.484 60.990 61.300 0.290 0.000 1.124 124 I CB 1.627 39.775 38.000 0.247 0.000 1.289 124 I HN 0.393 nan 8.210 nan 0.000 0.441 125 I N 5.334 126.068 120.570 0.274 0.000 2.406 125 I HA 0.232 4.400 4.170 -0.002 0.000 0.290 125 I C -0.375 175.724 176.117 -0.030 0.000 0.999 125 I CA -0.861 60.529 61.300 0.151 0.000 1.124 125 I CB 1.786 39.860 38.000 0.123 0.000 1.289 125 I HN 0.554 nan 8.210 nan 0.000 0.441 126 D N 6.736 126.968 120.400 -0.280 0.000 2.358 126 D HA 0.140 4.779 4.640 -0.002 0.000 0.244 126 D C -2.180 173.663 176.300 -0.762 0.000 1.163 126 D CA -2.154 51.215 54.000 -1.052 0.000 0.945 126 D CB 0.625 40.917 40.800 -0.848 0.000 1.152 126 D HN 0.165 nan 8.370 nan 0.000 0.451 127 P HA -0.102 nan 4.420 nan 0.000 0.227 127 P C 0.276 177.408 177.300 -0.280 0.000 1.145 127 P CA 1.031 63.831 63.100 -0.499 0.000 0.769 127 P CB 0.168 31.593 31.700 -0.457 0.000 0.769 128 D N -2.279 117.958 120.400 -0.271 0.000 2.349 128 D HA 0.115 4.754 4.640 -0.002 0.000 0.214 128 D C 1.365 177.594 176.300 -0.118 0.000 1.063 128 D CA 0.599 54.506 54.000 -0.156 0.000 0.847 128 D CB 0.135 40.858 40.800 -0.127 0.000 0.933 128 D HN 0.090 nan 8.370 nan 0.000 0.513 129 G N 1.057 109.779 108.800 -0.130 0.000 2.149 129 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.235 129 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.235 129 G C 0.191 175.057 174.900 -0.056 0.000 1.018 129 G CA 0.083 45.139 45.100 -0.075 0.000 0.728 129 G HN 0.228 nan 8.290 nan 0.000 0.508 130 V N 0.879 120.755 119.914 -0.064 0.000 2.483 130 V HA 0.615 4.734 4.120 -0.002 0.000 0.295 130 V C 0.718 176.831 176.094 0.032 0.000 1.035 130 V CA -1.038 61.248 62.300 -0.024 0.000 0.896 130 V CB 1.665 33.471 31.823 -0.029 0.000 0.986 130 V HN 0.275 nan 8.190 nan 0.000 0.447 131 I N 4.429 125.045 120.570 0.076 0.000 2.452 131 I HA 0.163 4.332 4.170 -0.002 0.000 0.287 131 I C 1.177 177.382 176.117 0.146 0.000 1.079 131 I CA 0.643 62.045 61.300 0.169 0.000 1.387 131 I CB 0.722 38.868 38.000 0.243 0.000 1.404 131 I HN 0.577 nan 8.210 nan 0.000 0.522 132 Q N 5.015 124.921 119.800 0.176 0.000 2.350 132 Q HA 0.484 4.823 4.340 -0.002 0.000 0.225 132 Q C 0.035 176.116 176.000 0.136 0.000 0.878 132 Q CA 0.116 56.017 55.803 0.163 0.000 0.935 132 Q CB 1.085 29.964 28.738 0.235 0.000 1.099 132 Q HN 0.753 nan 8.270 nan 0.000 0.527 133 A N 0.669 123.570 122.820 0.135 0.000 2.547 133 A HA 0.744 5.062 4.320 -0.002 0.000 0.297 133 A C -1.253 176.322 177.584 -0.016 0.000 1.056 133 A CA -0.550 51.525 52.037 0.065 0.000 0.688 133 A CB 1.240 20.284 19.000 0.074 0.000 1.282 133 A HN 0.117 nan 8.150 nan 0.000 0.400 134 I N 0.956 121.455 120.570 -0.118 0.000 2.569 134 I HA 0.527 4.696 4.170 -0.002 0.000 0.290 134 I C -0.501 175.462 176.117 -0.257 0.000 1.088 134 I CA -0.224 60.869 61.300 -0.344 0.000 1.047 134 I CB 2.349 40.145 38.000 -0.340 0.000 1.237 134 I HN 0.786 nan 8.210 nan 0.000 0.421 135 E N 7.308 127.325 120.200 -0.305 0.000 2.281 135 E HA 0.558 4.907 4.350 -0.002 0.000 0.266 135 E C -1.739 174.772 176.600 -0.147 0.000 0.893 135 E CA -0.459 55.845 56.400 -0.160 0.000 0.798 135 E CB 1.924 31.575 29.700 -0.082 0.000 1.245 135 E HN 0.546 nan 8.360 nan 0.000 0.410 136 I N 4.054 124.562 120.570 -0.104 0.000 2.439 136 I HA 0.365 4.534 4.170 -0.002 0.000 0.283 136 I C -0.550 175.555 176.117 -0.019 0.000 1.023 136 I CA -0.890 60.377 61.300 -0.055 0.000 1.100 136 I CB 1.464 39.426 38.000 -0.064 0.000 1.238 136 I HN 0.329 nan 8.210 nan 0.000 0.445 137 N N 3.765 122.470 118.700 0.008 0.000 2.404 137 N HA 0.700 5.439 4.740 -0.002 0.000 0.297 137 N C -0.292 175.235 175.510 0.028 0.000 1.163 137 N CA -0.533 52.527 53.050 0.016 0.000 0.864 137 N CB 2.141 40.643 38.487 0.024 0.000 1.247 137 N HN 0.618 nan 8.380 nan 0.000 0.510 138 A N -0.071 122.765 122.820 0.027 0.000 2.287 138 A HA 0.214 4.533 4.320 -0.002 0.000 0.273 138 A C -0.172 177.439 177.584 0.045 0.000 1.091 138 A CA -0.414 51.642 52.037 0.032 0.000 0.817 138 A CB 0.087 19.102 19.000 0.025 0.000 1.069 138 A HN 0.566 nan 8.150 nan 0.000 0.492 139 D N 0.022 120.452 120.400 0.051 0.000 2.434 139 D HA 0.368 5.007 4.640 -0.002 0.000 0.252 139 D C 1.164 177.497 176.300 0.056 0.000 1.185 139 D CA 2.142 56.180 54.000 0.064 0.000 0.886 139 D CB 0.909 41.751 40.800 0.070 0.000 1.148 139 D HN 0.919 nan 8.370 nan 0.000 0.483 140 G N 2.965 111.800 108.800 0.059 0.000 2.799 140 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.200 140 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.200 140 G C 0.416 175.342 174.900 0.043 0.000 1.206 140 G CA -0.506 44.624 45.100 0.049 0.000 0.827 140 G HN 0.520 nan 8.290 nan 0.000 0.511 141 I N 3.456 124.049 120.570 0.038 0.000 2.505 141 I HA 0.473 4.642 4.170 -0.002 0.000 0.287 141 I C 1.353 177.493 176.117 0.038 0.000 1.104 141 I CA 0.333 61.652 61.300 0.032 0.000 1.387 141 I CB 0.919 38.934 38.000 0.025 0.000 1.404 141 I HN 0.336 nan 8.210 nan 0.000 0.528 142 G N 5.911 114.732 108.800 0.035 0.000 2.476 142 G HA2 0.458 4.417 3.960 -0.002 0.000 0.286 142 G HA3 0.458 4.417 3.960 -0.002 0.000 0.286 142 G C -0.267 174.653 174.900 0.033 0.000 1.177 142 G CA -0.742 44.381 45.100 0.039 0.000 0.870 142 G HN 0.576 nan 8.290 nan 0.000 0.528 143 R N 0.798 121.320 120.500 0.038 0.000 2.265 143 R HA 0.154 4.493 4.340 -0.002 0.000 0.319 143 R C -0.769 175.547 176.300 0.027 0.000 1.006 143 R CA -0.611 55.507 56.100 0.031 0.000 0.880 143 R CB 1.315 31.640 30.300 0.041 0.000 1.077 143 R HN 0.476 nan 8.270 nan 0.000 0.454 144 D N 2.757 123.169 120.400 0.019 0.000 2.352 144 D HA 0.071 4.710 4.640 -0.002 0.000 0.245 144 D C 0.793 177.103 176.300 0.016 0.000 1.224 144 D CA 0.013 54.023 54.000 0.017 0.000 0.879 144 D CB 1.385 42.192 40.800 0.012 0.000 1.057 144 D HN 0.641 nan 8.370 nan 0.000 0.491 145 A N 3.268 126.099 122.820 0.019 0.000 2.019 145 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 145 A C 2.206 179.801 177.584 0.017 0.000 1.164 145 A CA 1.839 53.887 52.037 0.019 0.000 0.644 145 A CB -0.368 18.646 19.000 0.023 0.000 0.805 145 A HN 0.635 nan 8.150 nan 0.000 0.449 146 S N 0.261 115.970 115.700 0.015 0.000 2.356 146 S HA -0.195 4.273 4.470 -0.002 0.000 0.223 146 S C 1.954 176.558 174.600 0.006 0.000 1.032 146 S CA 2.017 60.223 58.200 0.010 0.000 1.005 146 S CB -1.680 61.524 63.200 0.008 0.000 0.867 146 S HN 0.887 nan 8.310 nan 0.000 0.449 147 T N 0.083 114.640 114.554 0.005 0.000 3.139 147 T HA 0.090 4.439 4.350 -0.002 0.000 0.267 147 T C 1.556 176.257 174.700 0.002 0.000 1.164 147 T CA 0.430 62.531 62.100 0.000 0.000 1.075 147 T CB -0.536 68.332 68.868 0.001 0.000 0.904 147 T HN 0.178 nan 8.240 nan 0.000 0.540 148 L N 1.734 122.961 121.223 0.007 0.000 2.023 148 L HA 0.184 4.523 4.340 -0.002 0.000 0.205 148 L C 2.629 179.499 176.870 0.001 0.000 1.073 148 L CA 1.628 56.475 54.840 0.012 0.000 0.745 148 L CB -1.276 40.795 42.059 0.020 0.000 0.900 148 L HN 0.551 nan 8.230 nan 0.000 0.435 149 I N -2.009 118.559 120.570 -0.004 0.000 2.315 149 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 149 I C 2.115 178.210 176.117 -0.037 0.000 1.125 149 I CA 1.638 62.926 61.300 -0.020 0.000 1.392 149 I CB -0.485 37.505 38.000 -0.016 0.000 1.065 149 I HN 0.241 nan 8.210 nan 0.000 0.424 150 N N 1.973 120.656 118.700 -0.029 0.000 2.135 150 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 150 N C 1.780 177.266 175.510 -0.040 0.000 1.027 150 N CA 1.510 54.539 53.050 -0.036 0.000 0.849 150 N CB -0.292 38.179 38.487 -0.027 0.000 1.002 150 N HN 0.548 nan 8.380 nan 0.000 0.425 151 K N 1.032 121.417 120.400 -0.025 0.000 2.026 151 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 151 K C 2.186 178.759 176.600 -0.045 0.000 1.048 151 K CA 1.439 57.717 56.287 -0.016 0.000 0.929 151 K CB -0.451 32.055 32.500 0.011 0.000 0.713 151 K HN 0.168 nan 8.250 nan 0.000 0.439 152 V N -0.298 119.575 119.914 -0.069 0.000 2.407 152 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 152 V C 2.014 177.925 176.094 -0.303 0.000 1.055 152 V CA 1.519 63.711 62.300 -0.181 0.000 1.049 152 V CB -0.547 31.190 31.823 -0.143 0.000 0.662 152 V HN 0.179 nan 8.190 nan 0.000 0.455 153 K N 1.044 121.335 120.400 -0.182 0.000 1.985 153 K HA -0.015 4.303 4.320 -0.002 0.000 0.210 153 K C 2.550 179.087 176.600 -0.105 0.000 1.047 153 K CA 1.654 57.848 56.287 -0.154 0.000 0.932 153 K CB -0.697 31.750 32.500 -0.089 0.000 0.716 153 K HN 0.567 nan 8.250 nan 0.000 0.439 154 A N 1.595 124.376 122.820 -0.065 0.000 1.892 154 A HA -0.228 4.090 4.320 -0.002 0.000 0.218 154 A C 2.379 179.974 177.584 0.019 0.000 1.188 154 A CA 2.231 54.263 52.037 -0.008 0.000 0.631 154 A CB -0.886 18.105 19.000 -0.015 0.000 0.822 154 A HN 0.397 nan 8.150 nan 0.000 0.447 155 A N -0.936 121.850 122.820 -0.055 0.000 1.908 155 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 155 A C 2.136 179.652 177.584 -0.113 0.000 1.181 155 A CA 1.768 53.791 52.037 -0.025 0.000 0.627 155 A CB -0.610 18.380 19.000 -0.017 0.000 0.818 155 A HN 0.677 nan 8.150 nan 0.000 0.445 156 Q N -2.233 117.305 119.800 -0.437 0.000 2.119 156 Q HA -0.172 4.167 4.340 -0.002 0.000 0.201 156 Q C 1.990 177.955 176.000 -0.059 0.000 0.972 156 Q CA 1.643 57.211 55.803 -0.392 0.000 0.847 156 Q CB -0.327 28.068 28.738 -0.571 0.000 0.903 156 Q HN 0.835 nan 8.270 nan 0.000 0.433 157 Y N 1.015 121.253 120.300 -0.103 0.000 2.070 157 Y HA -0.267 4.282 4.550 -0.002 0.000 0.279 157 Y C 2.114 178.020 175.900 0.008 0.000 1.134 157 Y CA 1.560 59.637 58.100 -0.038 0.000 1.113 157 Y CB -0.342 38.094 38.460 -0.041 0.000 0.981 157 Y HN -0.167 nan 8.280 nan 0.000 0.487 158 V N 1.213 121.230 119.914 0.171 0.000 2.660 158 V HA -0.322 3.797 4.120 -0.002 0.000 0.257 158 V C 2.343 178.462 176.094 0.043 0.000 1.088 158 V CA 2.020 64.386 62.300 0.109 0.000 1.106 158 V CB -1.008 30.909 31.823 0.157 0.000 0.686 158 V HN 0.322 nan 8.190 nan 0.000 0.481 159 R N 2.212 122.764 120.500 0.086 0.000 2.083 159 R HA -0.210 4.129 4.340 -0.002 0.000 0.237 159 R C 1.964 178.291 176.300 0.045 0.000 1.137 159 R CA 2.295 58.483 56.100 0.147 0.000 0.951 159 R CB -0.348 30.145 30.300 0.322 0.000 0.851 159 R HN 0.786 nan 8.270 nan 0.000 0.434 160 E N -1.437 118.733 120.200 -0.050 0.000 2.558 160 E HA 0.128 4.476 4.350 -0.002 0.000 0.205 160 E C -0.605 175.886 176.600 -0.181 0.000 1.006 160 E CA -0.264 56.083 56.400 -0.088 0.000 0.961 160 E CB 0.290 29.941 29.700 -0.082 0.000 1.044 160 E HN 0.187 nan 8.360 nan 0.000 0.465 161 N N 1.761 120.327 118.700 -0.223 0.000 2.651 161 N HA 0.215 4.954 4.740 -0.002 0.000 0.277 161 N C -2.862 172.603 175.510 -0.076 0.000 1.787 161 N CA -1.129 51.776 53.050 -0.241 0.000 0.818 161 N CB 1.318 39.418 38.487 -0.646 0.000 1.316 161 N HN 0.095 nan 8.380 nan 0.000 0.503 162 P HA 0.069 nan 4.420 nan 0.000 0.266 162 P C 1.164 178.482 177.300 0.030 0.000 1.195 162 P CA 1.054 64.163 63.100 0.014 0.000 0.768 162 P CB 0.611 32.318 31.700 0.011 0.000 0.838 163 G N 2.519 111.346 108.800 0.045 0.000 2.353 163 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.258 163 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.258 163 G C 0.895 175.834 174.900 0.064 0.000 1.013 163 G CA 0.218 45.346 45.100 0.047 0.000 0.622 163 G HN 0.610 nan 8.290 nan 0.000 0.535 164 E N 0.295 120.548 120.200 0.088 0.000 2.533 164 E HA 0.146 4.495 4.350 -0.002 0.000 0.201 164 E C 1.032 177.721 176.600 0.149 0.000 1.097 164 E CA 0.404 56.881 56.400 0.129 0.000 0.887 164 E CB 0.071 29.881 29.700 0.184 0.000 0.855 164 E HN 0.414 nan 8.360 nan 0.000 0.540 165 V N 1.525 121.509 119.914 0.116 0.000 2.248 165 V HA -0.026 4.093 4.120 -0.002 0.000 0.309 165 V C 0.462 176.584 176.094 0.045 0.000 1.722 165 V CA -0.110 62.241 62.300 0.085 0.000 1.693 165 V CB -1.719 30.150 31.823 0.078 0.000 1.470 165 V HN 0.463 nan 8.190 nan 0.000 0.518 166 C N 0.000 119.324 119.300 0.040 0.000 2.653 166 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 166 C CA 0.000 59.031 59.018 0.022 0.000 1.963 166 C CB 0.000 27.746 27.740 0.010 0.000 2.134 166 C HN 0.000 nan 8.230 nan 0.000 0.568