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 3fl8_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 3.135 123.709 120.570 0.007 0.000 2.352 2 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 2 I C -0.501 175.616 176.117 -0.001 0.000 1.036 2 I CA -0.926 60.377 61.300 0.005 0.000 1.336 2 I CB 1.540 39.526 38.000 -0.023 0.000 1.407 2 I HN 0.459 nan 8.210 nan 0.000 0.497 3 V N 6.120 126.083 119.914 0.083 0.000 2.348 3 V HA 0.246 4.366 4.120 -0.000 0.000 0.270 3 V C 0.201 176.372 176.094 0.128 0.000 1.037 3 V CA -0.150 62.237 62.300 0.144 0.000 0.872 3 V CB 0.980 33.005 31.823 0.336 0.000 1.002 3 V HN 0.715 nan 8.190 nan 0.000 0.464 4 S N 5.160 120.889 115.700 0.048 0.000 2.454 4 S HA 0.681 5.151 4.470 -0.000 0.000 0.306 4 S C -0.603 174.298 174.600 0.502 0.000 1.100 4 S CA -0.434 57.866 58.200 0.167 0.000 1.087 4 S CB 0.977 64.122 63.200 -0.093 0.000 1.019 4 S HN 0.424 nan 8.310 nan 0.000 0.480 5 F N 2.802 122.950 119.950 0.330 0.000 2.427 5 F HA 0.474 5.002 4.527 0.001 0.000 0.352 5 F C 0.276 176.353 175.800 0.461 0.000 1.100 5 F CA -1.429 56.810 58.000 0.398 0.000 1.191 5 F CB 0.894 40.071 39.000 0.296 0.000 1.128 5 F HN 0.390 nan 8.300 nan 0.000 0.533 6 M N 5.800 125.778 119.600 0.631 0.000 2.125 6 M HA 0.632 5.112 4.480 -0.000 0.000 0.321 6 M C -1.862 174.597 176.300 0.264 0.000 0.983 6 M CA -0.493 55.096 55.300 0.482 0.000 0.934 6 M CB 1.216 34.113 32.600 0.494 0.000 1.542 6 M HN 0.301 nan 8.290 nan 0.000 0.424 7 V N 4.150 124.141 119.914 0.128 0.000 3.012 7 V HA 0.985 5.105 4.120 -0.000 0.000 0.307 7 V C -1.730 174.356 176.094 -0.013 0.000 1.166 7 V CA -0.247 62.013 62.300 -0.067 0.000 0.974 7 V CB 2.226 33.725 31.823 -0.540 0.000 1.040 7 V HN 1.062 nan 8.190 nan 0.000 0.428 8 A N 7.699 130.536 122.820 0.028 0.000 2.330 8 A HA 0.980 5.300 4.320 -0.000 0.000 0.313 8 A C -0.612 177.044 177.584 0.119 0.000 1.124 8 A CA -0.452 51.636 52.037 0.085 0.000 0.774 8 A CB 1.313 20.442 19.000 0.215 0.000 1.198 8 A HN 1.552 nan 8.150 nan 0.000 0.465 9 M N 1.475 121.049 119.600 -0.043 0.000 2.569 9 M HA 0.669 5.149 4.480 -0.000 0.000 0.279 9 M C -1.326 174.914 176.300 -0.100 0.000 1.253 9 M CA -0.821 54.496 55.300 0.027 0.000 0.867 9 M CB 1.912 34.537 32.600 0.042 0.000 1.727 9 M HN 0.615 nan 8.290 nan 0.000 0.467 10 D N 0.809 121.229 120.400 0.033 0.000 2.507 10 D HA 0.231 4.871 4.640 -0.000 0.000 0.280 10 D C 0.383 176.745 176.300 0.104 0.000 1.219 10 D CA -0.029 54.019 54.000 0.080 0.000 1.085 10 D CB 0.286 41.292 40.800 0.343 0.000 1.134 10 D HN 0.822 nan 8.370 nan 0.000 0.583 11 E N -1.195 119.061 120.200 0.093 0.000 2.265 11 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 11 E C 0.480 177.123 176.600 0.072 0.000 0.996 11 E CA 0.916 57.341 56.400 0.042 0.000 0.832 11 E CB -0.368 29.325 29.700 -0.012 0.000 0.756 11 E HN 0.446 nan 8.360 nan 0.000 0.491 12 N N -0.012 118.771 118.700 0.138 0.000 2.234 12 N HA 0.205 4.945 4.740 -0.000 0.000 0.227 12 N C -0.613 175.095 175.510 0.329 0.000 1.151 12 N CA -0.182 52.987 53.050 0.199 0.000 0.865 12 N CB 0.647 39.270 38.487 0.227 0.000 1.066 12 N HN -0.028 nan 8.380 nan 0.000 0.515 13 R N -1.163 119.497 120.500 0.267 0.000 3.963 13 R HA -0.125 4.215 4.340 -0.000 0.000 0.394 13 R C -0.647 175.830 176.300 0.295 0.000 1.131 13 R CA 0.162 56.454 56.100 0.320 0.000 1.059 13 R CB -2.402 28.127 30.300 0.382 0.000 1.614 13 R HN 0.038 nan 8.270 nan 0.000 0.546 14 V N 2.741 122.749 119.914 0.156 0.000 2.599 14 V HA -0.038 4.082 4.120 -0.000 0.000 0.300 14 V C 1.847 177.979 176.094 0.063 0.000 1.034 14 V CA 1.463 63.675 62.300 -0.147 0.000 1.115 14 V CB 0.581 32.374 31.823 -0.051 0.000 0.934 14 V HN 0.374 nan 8.190 nan 0.000 0.485 15 I N 1.667 122.200 120.570 -0.062 0.000 4.240 15 I HA 0.703 4.873 4.170 -0.000 0.000 0.331 15 I C 0.633 176.632 176.117 -0.197 0.000 1.381 15 I CA 0.073 61.387 61.300 0.023 0.000 1.136 15 I CB 0.769 38.836 38.000 0.111 0.000 1.137 15 I HN 0.621 nan 8.210 nan 0.000 0.411 16 G N 1.402 110.032 108.800 -0.283 0.000 2.667 16 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 16 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 16 G C -2.207 172.525 174.900 -0.281 0.000 1.467 16 G CA -0.678 44.233 45.100 -0.315 0.000 0.852 16 G HN 0.074 nan 8.290 nan 0.000 0.521 17 K N 0.867 121.114 120.400 -0.256 0.000 2.535 17 K HA 0.607 4.927 4.320 -0.000 0.000 0.250 17 K C 0.275 176.795 176.600 -0.134 0.000 0.948 17 K CA -0.021 56.165 56.287 -0.169 0.000 0.796 17 K CB 1.507 33.920 32.500 -0.146 0.000 1.216 17 K HN 0.445 nan 8.250 nan 0.000 0.432 18 D N 2.647 122.994 120.400 -0.088 0.000 3.587 18 D HA -0.243 4.397 4.640 -0.000 0.000 0.199 18 D C 0.045 176.300 176.300 -0.075 0.000 1.393 18 D CA 2.147 56.106 54.000 -0.068 0.000 2.278 18 D CB -0.668 40.093 40.800 -0.065 0.000 1.271 18 D HN 0.710 nan 8.370 nan 0.000 0.427 19 N N -0.882 117.755 118.700 -0.106 0.000 3.383 19 N HA -0.030 4.710 4.740 -0.000 0.000 0.149 19 N C -1.276 174.149 175.510 -0.142 0.000 1.122 19 N CA -0.011 52.975 53.050 -0.107 0.000 2.933 19 N CB -0.255 38.188 38.487 -0.074 0.000 1.193 19 N HN 0.225 nan 8.380 nan 0.000 0.838 20 N N 0.101 118.690 118.700 -0.184 0.000 2.701 20 N HA 0.523 5.263 4.740 -0.000 0.000 0.290 20 N C -0.511 174.769 175.510 -0.383 0.000 1.338 20 N CA -0.401 52.505 53.050 -0.240 0.000 0.799 20 N CB 1.286 39.653 38.487 -0.200 0.000 1.491 20 N HN -0.033 nan 8.380 nan 0.000 0.540 21 L N 2.004 122.921 121.223 -0.509 0.000 2.331 21 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 21 L C -1.265 175.070 176.870 -0.891 0.000 1.106 21 L CA -1.271 53.004 54.840 -0.942 0.000 0.824 21 L CB 0.679 42.089 42.059 -1.081 0.000 1.142 21 L HN 0.358 nan 8.230 nan 0.000 0.443 22 P HA -0.075 nan 4.420 nan 0.000 0.230 22 P C -0.896 176.114 177.300 -0.483 0.000 1.158 22 P CA 0.709 63.454 63.100 -0.591 0.000 0.769 22 P CB 0.073 31.469 31.700 -0.506 0.000 0.807 23 W N -1.063 119.916 121.300 -0.536 0.000 2.820 23 W HA 0.683 5.343 4.660 -0.001 0.000 0.350 23 W C -0.542 175.876 176.519 -0.169 0.000 1.116 23 W CA -1.526 55.594 57.345 -0.374 0.000 1.146 23 W CB 0.858 29.922 29.460 -0.660 0.000 1.433 23 W HN -0.468 nan 8.180 nan 0.000 0.561 24 R N 2.313 122.960 120.500 0.244 0.000 2.412 24 R HA 0.510 4.850 4.340 -0.000 0.000 0.304 24 R C -1.632 174.774 176.300 0.176 0.000 1.066 24 R CA -0.491 55.694 56.100 0.143 0.000 0.923 24 R CB 0.399 30.743 30.300 0.074 0.000 1.156 24 R HN 0.807 nan 8.270 nan 0.000 0.513 25 L N 7.120 128.446 121.223 0.172 0.000 2.457 25 L HA 0.387 4.727 4.340 -0.000 0.000 0.252 25 L C -1.844 175.067 176.870 0.068 0.000 1.132 25 L CA -2.001 52.865 54.840 0.043 0.000 0.938 25 L CB 1.813 43.750 42.059 -0.202 0.000 1.246 25 L HN 0.435 nan 8.230 nan 0.000 0.476 26 P HA -0.230 nan 4.420 nan 0.000 0.216 26 P C 1.771 179.141 177.300 0.117 0.000 1.154 26 P CA 1.233 64.383 63.100 0.083 0.000 0.865 26 P CB 0.403 32.142 31.700 0.066 0.000 0.789 27 S N -1.030 114.757 115.700 0.145 0.000 2.382 27 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 27 S C 2.040 176.830 174.600 0.317 0.000 1.027 27 S CA 1.086 59.417 58.200 0.219 0.000 0.991 27 S CB -0.835 62.525 63.200 0.268 0.000 0.823 27 S HN 0.049 nan 8.310 nan 0.000 0.469 28 E N 1.047 121.423 120.200 0.294 0.000 2.058 28 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 28 E C 2.079 178.885 176.600 0.344 0.000 0.997 28 E CA 1.237 57.869 56.400 0.387 0.000 0.801 28 E CB -0.399 29.370 29.700 0.116 0.000 0.746 28 E HN 0.573 nan 8.360 nan 0.000 0.450 29 L N 0.384 121.741 121.223 0.223 0.000 2.131 29 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 29 L C 2.702 179.656 176.870 0.141 0.000 1.092 29 L CA 0.940 55.889 54.840 0.181 0.000 0.759 29 L CB -0.340 41.795 42.059 0.127 0.000 0.903 29 L HN 0.132 nan 8.230 nan 0.000 0.435 30 Q N -0.552 119.333 119.800 0.142 0.000 2.167 30 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 30 Q C 1.980 178.023 176.000 0.072 0.000 0.970 30 Q CA 1.550 57.407 55.803 0.090 0.000 0.855 30 Q CB -0.324 28.472 28.738 0.097 0.000 0.911 30 Q HN 0.528 nan 8.270 nan 0.000 0.438 31 Y N -0.773 119.526 120.300 -0.001 0.000 2.163 31 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 31 Y C 1.825 177.650 175.900 -0.124 0.000 1.136 31 Y CA 1.488 59.505 58.100 -0.139 0.000 1.147 31 Y CB -0.306 37.937 38.460 -0.363 0.000 0.987 31 Y HN -0.058 nan 8.280 nan 0.000 0.509 32 V N 1.437 121.363 119.914 0.020 0.000 2.282 32 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 32 V C 2.493 178.448 176.094 -0.232 0.000 1.057 32 V CA 2.494 64.744 62.300 -0.083 0.000 1.032 32 V CB -0.814 31.108 31.823 0.165 0.000 0.645 32 V HN 0.423 nan 8.190 nan 0.000 0.447 33 K N 0.331 120.649 120.400 -0.137 0.000 2.026 33 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 33 K C 2.324 178.799 176.600 -0.209 0.000 1.048 33 K CA 2.104 58.297 56.287 -0.156 0.000 0.929 33 K CB -0.222 32.229 32.500 -0.082 0.000 0.713 33 K HN 0.418 nan 8.250 nan 0.000 0.439 34 K N -0.201 120.066 120.400 -0.221 0.000 2.057 34 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 34 K C 1.762 178.176 176.600 -0.309 0.000 1.049 34 K CA 1.964 58.115 56.287 -0.227 0.000 0.931 34 K CB -0.070 32.307 32.500 -0.204 0.000 0.714 34 K HN 0.150 nan 8.250 nan 0.000 0.440 35 T N 0.039 114.288 114.554 -0.508 0.000 2.857 35 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 35 T C 1.621 175.982 174.700 -0.565 0.000 1.048 35 T CA 1.734 63.486 62.100 -0.580 0.000 1.139 35 T CB -0.224 68.109 68.868 -0.892 0.000 0.874 35 T HN 0.530 nan 8.240 nan 0.000 0.455 36 T N -0.321 113.846 114.554 -0.646 0.000 3.144 36 T HA 0.340 4.690 4.350 -0.000 0.000 0.249 36 T C 0.613 175.207 174.700 -0.177 0.000 1.089 36 T CA -0.278 61.429 62.100 -0.655 0.000 0.989 36 T CB -0.532 67.890 68.868 -0.743 0.000 0.992 36 T HN 0.257 nan 8.240 nan 0.000 0.540 37 M N 2.204 121.724 119.600 -0.134 0.000 2.303 37 M HA 0.364 4.844 4.480 -0.000 0.000 0.350 37 M C 1.187 177.404 176.300 -0.139 0.000 1.518 37 M CA 1.462 56.696 55.300 -0.110 0.000 1.070 37 M CB -0.410 32.125 32.600 -0.108 0.000 1.910 37 M HN 0.606 nan 8.290 nan 0.000 0.458 38 G N 3.292 111.984 108.800 -0.179 0.000 2.136 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 38 G C -0.623 174.005 174.900 -0.453 0.000 0.989 38 G CA 0.314 45.234 45.100 -0.300 0.000 0.682 38 G HN 0.877 nan 8.290 nan 0.000 0.522 39 H N -0.420 118.668 119.070 0.031 0.000 2.768 39 H HA 0.534 5.089 4.556 -0.001 0.000 0.371 39 H C -2.615 172.761 175.328 0.080 0.000 1.151 39 H CA -2.045 54.065 56.048 0.104 0.000 1.165 39 H CB 2.076 32.010 29.762 0.287 0.000 1.722 39 H HN 0.057 nan 8.280 nan 0.000 0.543 40 P HA 0.017 nan 4.420 nan 0.000 0.268 40 P C -0.643 176.722 177.300 0.108 0.000 1.205 40 P CA 0.136 63.295 63.100 0.097 0.000 0.771 40 P CB 0.674 32.418 31.700 0.074 0.000 0.858 41 L N 4.271 125.495 121.223 0.002 0.000 2.287 41 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 41 L C -0.113 176.738 176.870 -0.032 0.000 1.022 41 L CA -0.745 54.062 54.840 -0.056 0.000 0.814 41 L CB 0.842 42.739 42.059 -0.270 0.000 1.217 41 L HN 0.172 nan 8.230 nan 0.000 0.420 42 I N 5.686 126.255 120.570 -0.003 0.000 2.339 42 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 42 I C 0.052 176.166 176.117 -0.006 0.000 0.994 42 I CA -0.278 60.987 61.300 -0.058 0.000 1.191 42 I CB 1.293 39.160 38.000 -0.221 0.000 1.343 42 I HN 0.661 nan 8.210 nan 0.000 0.458 43 M N 3.774 123.381 119.600 0.011 0.000 2.531 43 M HA 0.772 5.252 4.480 -0.000 0.000 0.286 43 M C -0.100 176.199 176.300 -0.000 0.000 1.232 43 M CA -0.707 54.619 55.300 0.043 0.000 0.877 43 M CB 2.158 34.869 32.600 0.184 0.000 1.726 43 M HN 0.421 nan 8.290 nan 0.000 0.463 44 G N 1.059 109.841 108.800 -0.030 0.000 2.636 44 G HA2 0.232 4.192 3.960 -0.000 0.000 0.246 44 G HA3 0.232 4.192 3.960 -0.000 0.000 0.246 44 G C 0.328 175.208 174.900 -0.034 0.000 1.216 44 G CA -0.469 44.599 45.100 -0.052 0.000 0.854 44 G HN 1.017 nan 8.290 nan 0.000 0.572 45 R N 0.240 120.672 120.500 -0.112 0.000 2.070 45 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 45 R C 2.439 178.739 176.300 0.000 0.000 1.137 45 R CA 1.771 57.789 56.100 -0.136 0.000 0.945 45 R CB -0.317 29.745 30.300 -0.396 0.000 0.845 45 R HN 0.618 nan 8.270 nan 0.000 0.430 46 K N 0.148 120.528 120.400 -0.033 0.000 2.044 46 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 46 K C 2.007 178.609 176.600 0.002 0.000 1.049 46 K CA 1.964 58.243 56.287 -0.013 0.000 0.927 46 K CB -0.351 32.130 32.500 -0.032 0.000 0.713 46 K HN 0.190 nan 8.250 nan 0.000 0.443 47 N N 0.315 119.018 118.700 0.005 0.000 2.104 47 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 47 N C 1.695 177.244 175.510 0.066 0.000 1.024 47 N CA 1.199 54.256 53.050 0.011 0.000 0.853 47 N CB -0.201 38.288 38.487 0.003 0.000 1.008 47 N HN 0.261 nan 8.380 nan 0.000 0.424 48 Y N 1.074 121.383 120.300 0.014 0.000 2.200 48 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 48 Y C 1.904 177.825 175.900 0.036 0.000 1.137 48 Y CA 1.604 59.728 58.100 0.040 0.000 1.163 48 Y CB -0.170 38.318 38.460 0.046 0.000 0.988 48 Y HN 0.174 nan 8.280 nan 0.000 0.518 49 E N -0.107 120.114 120.200 0.034 0.000 2.204 49 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 49 E C 2.264 178.794 176.600 -0.117 0.000 0.989 49 E CA 0.714 57.088 56.400 -0.043 0.000 0.824 49 E CB -0.212 29.537 29.700 0.081 0.000 0.756 49 E HN 0.590 nan 8.360 nan 0.000 0.477 50 A N 0.809 123.571 122.820 -0.096 0.000 1.969 50 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 50 A C 2.045 179.550 177.584 -0.132 0.000 1.169 50 A CA 0.887 52.861 52.037 -0.105 0.000 0.635 50 A CB -0.345 18.598 19.000 -0.096 0.000 0.810 50 A HN 0.153 nan 8.150 nan 0.000 0.445 51 I N -1.860 118.607 120.570 -0.172 0.000 2.716 51 I HA 0.070 4.240 4.170 -0.000 0.000 0.259 51 I C 2.101 178.082 176.117 -0.226 0.000 1.172 51 I CA 0.887 62.086 61.300 -0.170 0.000 1.478 51 I CB -0.162 37.761 38.000 -0.129 0.000 1.104 51 I HN 0.483 nan 8.210 nan 0.000 0.439 52 G N 1.769 110.365 108.800 -0.340 0.000 2.383 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.229 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.229 52 G C 0.583 175.310 174.900 -0.288 0.000 1.089 52 G CA 0.297 45.238 45.100 -0.265 0.000 0.640 52 G HN 0.498 nan 8.290 nan 0.000 0.510 53 R N 0.154 120.481 120.500 -0.288 0.000 2.808 53 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 53 R C -3.364 172.917 176.300 -0.032 0.000 0.995 53 R CA -1.978 54.052 56.100 -0.116 0.000 0.917 53 R CB 1.428 31.698 30.300 -0.051 0.000 1.217 53 R HN 0.085 nan 8.270 nan 0.000 0.471 54 P HA 0.045 nan 4.420 nan 0.000 0.267 54 P C -0.208 177.125 177.300 0.054 0.000 1.209 54 P CA -0.049 63.169 63.100 0.197 0.000 0.763 54 P CB 0.506 32.289 31.700 0.138 0.000 0.816 55 L N 5.713 126.946 121.223 0.017 0.000 2.456 55 L HA 0.305 4.644 4.340 -0.000 0.000 0.277 55 L C -1.815 175.026 176.870 -0.047 0.000 1.124 55 L CA -1.668 53.145 54.840 -0.045 0.000 0.880 55 L CB -1.251 40.739 42.059 -0.115 0.000 1.192 55 L HN 0.323 nan 8.230 nan 0.000 0.463 56 P HA 0.398 nan 4.420 nan 0.000 0.268 56 P C 1.190 178.458 177.300 -0.053 0.000 1.208 56 P CA 1.498 64.576 63.100 -0.036 0.000 0.777 56 P CB 0.897 32.579 31.700 -0.031 0.000 0.875 57 G N 0.645 109.415 108.800 -0.049 0.000 2.176 57 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.253 57 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.253 57 G C 0.063 174.922 174.900 -0.069 0.000 0.979 57 G CA -0.122 44.943 45.100 -0.059 0.000 0.641 57 G HN 0.609 nan 8.290 nan 0.000 0.530 58 R N -0.842 119.619 120.500 -0.066 0.000 2.771 58 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 58 R C 0.054 176.327 176.300 -0.046 0.000 0.987 58 R CA -0.984 55.078 56.100 -0.064 0.000 0.908 58 R CB 0.979 31.224 30.300 -0.090 0.000 1.213 58 R HN 0.186 nan 8.270 nan 0.000 0.468 59 R N 1.688 122.169 120.500 -0.031 0.000 2.399 59 R HA 0.074 4.414 4.340 -0.000 0.000 0.324 59 R C -0.451 175.829 176.300 -0.033 0.000 1.030 59 R CA 0.253 56.338 56.100 -0.024 0.000 0.984 59 R CB -0.020 30.276 30.300 -0.008 0.000 0.961 59 R HN 0.436 nan 8.270 nan 0.000 0.433 60 N N 4.644 123.321 118.700 -0.039 0.000 2.420 60 N HA 0.166 4.905 4.740 -0.000 0.000 0.249 60 N C -0.469 175.003 175.510 -0.063 0.000 1.033 60 N CA -0.061 52.962 53.050 -0.045 0.000 0.944 60 N CB 1.176 39.654 38.487 -0.015 0.000 1.113 60 N HN 0.305 nan 8.380 nan 0.000 0.502 61 I N 4.130 124.665 120.570 -0.059 0.000 2.355 61 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 61 I C 0.049 176.117 176.117 -0.082 0.000 0.999 61 I CA -0.580 60.678 61.300 -0.069 0.000 1.163 61 I CB 1.228 39.197 38.000 -0.051 0.000 1.316 61 I HN 0.265 nan 8.210 nan 0.000 0.454 62 I N 6.826 127.326 120.570 -0.116 0.000 2.353 62 I HA 0.291 4.461 4.170 -0.000 0.000 0.293 62 I C -0.282 175.750 176.117 -0.142 0.000 0.992 62 I CA -0.785 60.442 61.300 -0.123 0.000 1.268 62 I CB 1.653 39.561 38.000 -0.153 0.000 1.387 62 I HN 0.184 nan 8.210 nan 0.000 0.478 63 V N 5.327 125.168 119.914 -0.122 0.000 2.350 63 V HA 0.470 4.590 4.120 -0.000 0.000 0.276 63 V C 0.074 176.071 176.094 -0.161 0.000 1.028 63 V CA -0.111 62.116 62.300 -0.122 0.000 0.860 63 V CB 1.331 33.141 31.823 -0.022 0.000 0.990 63 V HN 0.839 nan 8.190 nan 0.000 0.453 64 T N 4.088 118.527 114.554 -0.192 0.000 2.932 64 T HA 0.326 4.676 4.350 -0.000 0.000 0.318 64 T C 0.624 175.311 174.700 -0.022 0.000 1.265 64 T CA -0.593 61.408 62.100 -0.165 0.000 1.036 64 T CB 1.821 70.493 68.868 -0.327 0.000 1.209 64 T HN 0.682 nan 8.240 nan 0.000 0.484 65 R N 2.482 122.982 120.500 -0.000 0.000 2.189 65 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 65 R C 0.533 176.888 176.300 0.091 0.000 1.074 65 R CA 0.638 56.770 56.100 0.054 0.000 0.991 65 R CB -0.140 30.165 30.300 0.009 0.000 0.883 65 R HN 0.521 nan 8.270 nan 0.000 0.457 66 N N 1.862 120.607 118.700 0.075 0.000 2.416 66 N HA -0.068 4.672 4.740 -0.000 0.000 0.271 66 N C 0.160 175.762 175.510 0.153 0.000 1.245 66 N CA 0.311 53.411 53.050 0.083 0.000 0.940 66 N CB 0.880 39.405 38.487 0.063 0.000 1.175 66 N HN 0.127 nan 8.380 nan 0.000 0.483 67 E N 2.322 122.526 120.200 0.007 0.000 2.338 67 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 67 E C 1.266 177.859 176.600 -0.012 0.000 1.007 67 E CA 0.753 57.057 56.400 -0.159 0.000 0.849 67 E CB -0.047 29.518 29.700 -0.225 0.000 0.774 67 E HN 0.786 nan 8.360 nan 0.000 0.506 68 G N -0.354 108.474 108.800 0.048 0.000 2.744 68 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.211 68 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.211 68 G C 0.392 175.318 174.900 0.043 0.000 1.146 68 G CA -0.408 44.736 45.100 0.074 0.000 0.787 68 G HN 0.183 nan 8.290 nan 0.000 0.534 69 Y N 2.054 122.291 120.300 -0.104 0.000 2.721 69 Y HA 0.314 4.864 4.550 -0.000 0.000 0.329 69 Y C -0.007 175.663 175.900 -0.384 0.000 1.211 69 Y CA 0.056 58.074 58.100 -0.138 0.000 1.512 69 Y CB 0.049 38.452 38.460 -0.096 0.000 1.249 69 Y HN 0.259 nan 8.280 nan 0.000 0.549 70 H N 2.438 121.203 119.070 -0.508 0.000 2.930 70 H HA 0.640 5.196 4.556 -0.000 0.000 0.371 70 H C -1.491 173.505 175.328 -0.553 0.000 1.169 70 H CA -0.936 54.876 56.048 -0.393 0.000 1.157 70 H CB 2.078 31.733 29.762 -0.179 0.000 1.789 70 H HN 0.485 nan 8.280 nan 0.000 0.547 71 V N 0.525 120.298 119.914 -0.236 0.000 2.752 71 V HA 0.616 4.735 4.120 -0.000 0.000 0.302 71 V C -0.737 175.299 176.094 -0.096 0.000 1.133 71 V CA -0.220 61.959 62.300 -0.202 0.000 0.919 71 V CB 1.036 32.701 31.823 -0.263 0.000 1.026 71 V HN 1.051 nan 8.190 nan 0.000 0.429 72 E N 3.527 123.695 120.200 -0.053 0.000 2.465 72 E HA 0.440 4.790 4.350 -0.000 0.000 0.260 72 E C 1.401 177.991 176.600 -0.016 0.000 0.980 72 E CA 0.381 56.763 56.400 -0.031 0.000 0.927 72 E CB 0.406 30.093 29.700 -0.022 0.000 0.934 72 E HN 2.731 nan 8.360 nan 0.000 0.459 73 G N 0.301 109.089 108.800 -0.019 0.000 2.176 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 73 G C 0.432 175.316 174.900 -0.027 0.000 0.979 73 G CA 0.288 45.381 45.100 -0.012 0.000 0.641 73 G HN 1.232 nan 8.290 nan 0.000 0.530 74 C N 0.639 119.904 119.300 -0.058 0.000 2.707 74 C HA 0.738 5.197 4.460 -0.000 0.000 0.313 74 C C 0.300 175.250 174.990 -0.066 0.000 1.209 74 C CA -0.991 57.969 59.018 -0.095 0.000 1.635 74 C CB 1.738 29.343 27.740 -0.225 0.000 2.206 74 C HN 0.532 nan 8.230 nan 0.000 0.485 75 E N 0.464 120.628 120.200 -0.061 0.000 2.250 75 E HA 0.633 4.983 4.350 -0.000 0.000 0.269 75 E C -1.220 175.337 176.600 -0.071 0.000 1.018 75 E CA -0.514 55.863 56.400 -0.039 0.000 0.873 75 E CB 1.457 31.142 29.700 -0.026 0.000 1.134 75 E HN 0.389 nan 8.360 nan 0.000 0.403 76 V N 1.257 121.125 119.914 -0.077 0.000 2.487 76 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 76 V C -0.450 175.466 176.094 -0.297 0.000 1.028 76 V CA -0.684 61.510 62.300 -0.176 0.000 0.860 76 V CB 1.432 33.148 31.823 -0.178 0.000 0.991 76 V HN 0.792 nan 8.190 nan 0.000 0.427 77 A N 2.404 125.011 122.820 -0.356 0.000 2.354 77 A HA 0.833 5.152 4.320 -0.000 0.000 0.321 77 A C -0.319 176.955 177.584 -0.516 0.000 1.125 77 A CA -0.461 51.369 52.037 -0.345 0.000 0.799 77 A CB 0.970 19.893 19.000 -0.128 0.000 1.293 77 A HN 1.017 nan 8.150 nan 0.000 0.452 78 H N -0.075 118.977 119.070 -0.030 0.000 2.923 78 H HA 0.409 4.965 4.556 -0.001 0.000 0.268 78 H C 0.062 175.363 175.328 -0.045 0.000 1.148 78 H CA 0.635 56.660 56.048 -0.039 0.000 1.146 78 H CB 0.608 30.350 29.762 -0.032 0.000 1.607 78 H HN 0.750 nan 8.280 nan 0.000 0.566 79 S N -1.799 113.909 115.700 0.014 0.000 2.611 79 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 79 S C 0.459 174.982 174.600 -0.129 0.000 1.131 79 S CA -0.571 57.603 58.200 -0.043 0.000 0.826 79 S CB 0.833 64.028 63.200 -0.010 0.000 1.095 79 S HN -0.134 nan 8.310 nan 0.000 0.461 80 V N 1.764 121.524 119.914 -0.258 0.000 2.287 80 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 80 V C 2.830 178.687 176.094 -0.395 0.000 1.053 80 V CA 2.610 64.595 62.300 -0.524 0.000 1.027 80 V CB -1.149 30.295 31.823 -0.631 0.000 0.646 80 V HN 1.049 nan 8.190 nan 0.000 0.447 81 E N 0.375 120.490 120.200 -0.141 0.000 2.065 81 E HA -0.326 4.024 4.350 -0.000 0.000 0.201 81 E C 2.099 178.711 176.600 0.020 0.000 1.016 81 E CA 2.198 58.604 56.400 0.010 0.000 0.818 81 E CB -0.259 29.462 29.700 0.035 0.000 0.749 81 E HN 0.740 nan 8.360 nan 0.000 0.453 82 E N -0.027 120.171 120.200 -0.003 0.000 2.110 82 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 82 E C 2.288 178.892 176.600 0.007 0.000 0.988 82 E CA 1.255 57.670 56.400 0.025 0.000 0.804 82 E CB 0.081 29.809 29.700 0.048 0.000 0.745 82 E HN 0.190 nan 8.360 nan 0.000 0.458 83 V N 0.826 120.707 119.914 -0.055 0.000 2.295 83 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 83 V C 1.956 178.060 176.094 0.017 0.000 1.049 83 V CA 1.650 63.918 62.300 -0.053 0.000 1.024 83 V CB -0.484 31.310 31.823 -0.049 0.000 0.648 83 V HN 0.193 nan 8.190 nan 0.000 0.447 84 F N 0.686 120.674 119.950 0.063 0.000 2.234 84 F HA -0.081 4.448 4.527 0.003 0.000 0.299 84 F C 2.389 178.201 175.800 0.019 0.000 1.087 84 F CA 1.437 59.453 58.000 0.027 0.000 1.340 84 F CB -0.814 38.168 39.000 -0.031 0.000 1.031 84 F HN 0.282 nan 8.300 nan 0.000 0.500 85 E N 0.980 121.294 120.200 0.191 0.000 2.031 85 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 85 E C 2.102 178.757 176.600 0.093 0.000 0.994 85 E CA 1.541 58.011 56.400 0.116 0.000 0.800 85 E CB -0.750 29.001 29.700 0.084 0.000 0.752 85 E HN 0.403 nan 8.360 nan 0.000 0.447 86 L N -0.182 121.088 121.223 0.078 0.000 2.043 86 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 86 L C 1.982 178.893 176.870 0.068 0.000 1.075 86 L CA 1.346 56.220 54.840 0.058 0.000 0.752 86 L CB -0.340 41.740 42.059 0.035 0.000 0.891 86 L HN 0.332 nan 8.230 nan 0.000 0.432 87 C N -0.844 118.516 119.300 0.100 0.000 2.525 87 C HA 0.056 4.516 4.460 -0.000 0.000 0.313 87 C C 2.274 177.328 174.990 0.107 0.000 1.311 87 C CA -0.810 58.271 59.018 0.106 0.000 1.725 87 C CB -1.056 26.762 27.740 0.131 0.000 1.926 87 C HN 0.390 nan 8.230 nan 0.000 0.595 88 K N 2.044 122.500 120.400 0.093 0.000 2.117 88 K HA -0.240 4.079 4.320 -0.000 0.000 0.215 88 K C 1.301 177.932 176.600 0.051 0.000 1.053 88 K CA 1.805 58.134 56.287 0.069 0.000 0.935 88 K CB 0.001 32.533 32.500 0.055 0.000 0.719 88 K HN 0.532 nan 8.250 nan 0.000 0.460 89 N N 0.513 119.242 118.700 0.049 0.000 2.236 89 N HA -0.002 4.738 4.740 -0.000 0.000 0.196 89 N C -0.555 174.984 175.510 0.048 0.000 1.114 89 N CA 0.240 53.314 53.050 0.040 0.000 0.859 89 N CB 0.499 39.005 38.487 0.031 0.000 0.982 89 N HN 0.202 nan 8.380 nan 0.000 0.493 90 E N 0.857 121.095 120.200 0.063 0.000 2.373 90 E HA 0.088 4.437 4.350 -0.000 0.000 0.267 90 E C 1.124 177.774 176.600 0.083 0.000 1.032 90 E CA 0.085 56.534 56.400 0.083 0.000 0.889 90 E CB 0.752 30.512 29.700 0.100 0.000 0.984 90 E HN 0.414 nan 8.360 nan 0.000 0.425 91 E N 2.793 123.060 120.200 0.112 0.000 2.158 91 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 91 E C 0.734 177.366 176.600 0.054 0.000 0.982 91 E CA 1.392 57.850 56.400 0.096 0.000 0.823 91 E CB 0.261 30.040 29.700 0.131 0.000 0.766 91 E HN 0.545 nan 8.360 nan 0.000 0.468 92 E N -1.066 119.169 120.200 0.058 0.000 2.381 92 E HA 0.478 4.827 4.350 -0.000 0.000 0.286 92 E C -1.194 175.319 176.600 -0.145 0.000 0.960 92 E CA -0.464 55.849 56.400 -0.144 0.000 0.793 92 E CB 1.445 30.906 29.700 -0.398 0.000 1.225 92 E HN 0.438 nan 8.360 nan 0.000 0.420 93 I N -0.233 120.207 120.570 -0.217 0.000 2.740 93 I HA 0.647 4.817 4.170 -0.000 0.000 0.303 93 I C -1.356 174.550 176.117 -0.352 0.000 1.044 93 I CA -1.072 60.145 61.300 -0.138 0.000 1.064 93 I CB 1.625 39.621 38.000 -0.006 0.000 1.249 93 I HN 0.363 nan 8.210 nan 0.000 0.433 94 F N 5.119 125.078 119.950 0.014 0.000 2.382 94 F HA 0.466 4.994 4.527 0.001 0.000 0.361 94 F C 0.027 175.875 175.800 0.079 0.000 1.109 94 F CA -0.790 57.249 58.000 0.064 0.000 1.031 94 F CB 1.471 40.480 39.000 0.015 0.000 1.234 94 F HN 0.215 nan 8.300 nan 0.000 0.445 95 I N 4.518 125.228 120.570 0.232 0.000 2.494 95 I HA -0.098 4.072 4.170 -0.000 0.000 0.289 95 I C 0.701 176.962 176.117 0.239 0.000 1.106 95 I CA 0.339 61.683 61.300 0.073 0.000 1.369 95 I CB -0.415 37.581 38.000 -0.007 0.000 1.410 95 I HN 0.591 nan 8.210 nan 0.000 0.523 96 F N 5.195 125.113 119.950 -0.053 0.000 2.727 96 F HA 0.414 4.940 4.527 -0.001 0.000 0.302 96 F C 1.243 176.969 175.800 -0.122 0.000 1.097 96 F CA 0.386 58.390 58.000 0.006 0.000 1.330 96 F CB 0.219 39.223 39.000 0.007 0.000 1.084 96 F HN 0.691 nan 8.300 nan 0.000 0.578 97 G N -0.364 108.138 108.800 -0.496 0.000 2.409 97 G HA2 0.402 4.362 3.960 -0.000 0.000 0.421 97 G HA3 0.402 4.362 3.960 -0.000 0.000 0.421 97 G C -0.174 174.421 174.900 -0.508 0.000 1.259 97 G CA -0.344 44.181 45.100 -0.957 0.000 1.011 97 G HN 1.155 nan 8.290 nan 0.000 0.497 98 G N -1.994 106.596 108.800 -0.351 0.000 3.421 98 G HA2 0.476 4.436 3.960 -0.000 0.000 0.686 98 G HA3 0.476 4.436 3.960 -0.000 0.000 0.686 98 G C 1.087 175.872 174.900 -0.192 0.000 1.056 98 G CA 0.758 45.741 45.100 -0.195 0.000 0.891 98 G HN 2.465 nan 8.290 nan 0.000 0.514 99 A N 2.031 124.874 122.820 0.039 0.000 1.903 99 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 99 A C 2.316 179.960 177.584 0.101 0.000 1.191 99 A CA 2.546 54.695 52.037 0.186 0.000 0.638 99 A CB -0.399 18.703 19.000 0.170 0.000 0.823 99 A HN 0.939 nan 8.150 nan 0.000 0.451 100 Q N -0.835 118.984 119.800 0.032 0.000 2.119 100 Q HA -0.095 4.244 4.340 -0.000 0.000 0.201 100 Q C 1.957 177.970 176.000 0.022 0.000 0.972 100 Q CA 1.216 57.035 55.803 0.027 0.000 0.847 100 Q CB -0.242 28.500 28.738 0.008 0.000 0.903 100 Q HN 0.633 nan 8.270 nan 0.000 0.433 101 I N -0.274 120.270 120.570 -0.043 0.000 2.315 101 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 101 I C 1.839 177.989 176.117 0.056 0.000 1.117 101 I CA 1.479 62.774 61.300 -0.008 0.000 1.404 101 I CB -1.187 36.736 38.000 -0.128 0.000 1.071 101 I HN 0.200 nan 8.210 nan 0.000 0.419 102 Y N 1.517 121.806 120.300 -0.020 0.000 2.181 102 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 102 Y C 2.518 178.476 175.900 0.096 0.000 1.146 102 Y CA 1.123 59.101 58.100 -0.202 0.000 1.164 102 Y CB -0.908 37.371 38.460 -0.301 0.000 0.982 102 Y HN 0.230 nan 8.280 nan 0.000 0.515 103 D N -0.093 120.440 120.400 0.222 0.000 2.123 103 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 103 D C 2.310 178.714 176.300 0.173 0.000 0.992 103 D CA 1.098 55.203 54.000 0.174 0.000 0.833 103 D CB -0.400 40.456 40.800 0.093 0.000 0.954 103 D HN 0.301 nan 8.370 nan 0.000 0.455 104 L N -0.621 120.681 121.223 0.132 0.000 2.083 104 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 104 L C 1.895 178.768 176.870 0.005 0.000 1.083 104 L CA 0.903 55.741 54.840 -0.003 0.000 0.752 104 L CB -0.253 41.710 42.059 -0.160 0.000 0.899 104 L HN -0.018 nan 8.230 nan 0.000 0.433 105 F N -1.770 118.397 119.950 0.361 0.000 2.727 105 F HA 0.016 4.542 4.527 -0.001 0.000 0.302 105 F C 1.803 177.974 175.800 0.618 0.000 1.097 105 F CA -0.203 58.146 58.000 0.582 0.000 1.330 105 F CB 0.047 39.394 39.000 0.577 0.000 1.084 105 F HN -0.085 nan 8.300 nan 0.000 0.578 106 L N 1.917 123.512 121.223 0.620 0.000 2.043 106 L HA -0.137 4.202 4.340 -0.000 0.000 0.212 106 L C -0.674 176.276 176.870 0.134 0.000 1.075 106 L CA 2.241 57.322 54.840 0.401 0.000 0.752 106 L CB -1.658 40.567 42.059 0.277 0.000 0.891 106 L HN -0.061 nan 8.230 nan 0.000 0.432 107 P HA -0.097 nan 4.420 nan 0.000 0.234 107 P C 0.230 177.262 177.300 -0.445 0.000 1.167 107 P CA 1.328 64.193 63.100 -0.393 0.000 0.763 107 P CB -0.054 31.203 31.700 -0.738 0.000 0.835 108 Y N -3.011 117.440 120.300 0.252 0.000 2.500 108 Y HA 0.218 4.767 4.550 -0.002 0.000 0.246 108 Y C 1.042 177.077 175.900 0.224 0.000 1.146 108 Y CA -0.650 57.604 58.100 0.257 0.000 1.230 108 Y CB -0.203 38.531 38.460 0.458 0.000 1.214 108 Y HN -0.297 nan 8.280 nan 0.000 0.526 109 V N 2.500 122.577 119.914 0.273 0.000 2.655 109 V HA -0.013 4.107 4.120 -0.000 0.000 0.300 109 V C 0.350 176.578 176.094 0.225 0.000 1.044 109 V CA 0.947 63.319 62.300 0.120 0.000 1.095 109 V CB 0.946 32.509 31.823 -0.432 0.000 0.952 109 V HN 0.368 nan 8.190 nan 0.000 0.485 110 D N 4.473 125.011 120.400 0.230 0.000 2.473 110 D HA 0.208 4.848 4.640 -0.000 0.000 0.230 110 D C 0.274 176.810 176.300 0.393 0.000 1.097 110 D CA 0.248 54.396 54.000 0.248 0.000 0.861 110 D CB 0.912 41.794 40.800 0.138 0.000 1.114 110 D HN 0.501 nan 8.370 nan 0.000 0.500 111 K N 0.754 121.339 120.400 0.310 0.000 2.525 111 K HA 0.474 4.793 4.320 -0.000 0.000 0.254 111 K C -1.724 174.934 176.600 0.097 0.000 0.934 111 K CA -0.478 55.954 56.287 0.242 0.000 0.802 111 K CB 2.162 34.764 32.500 0.171 0.000 1.295 111 K HN -0.166 nan 8.250 nan 0.000 0.433 112 L N 4.436 125.647 121.223 -0.020 0.000 2.343 112 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 112 L C -1.306 175.633 176.870 0.115 0.000 0.996 112 L CA -0.933 53.923 54.840 0.027 0.000 0.831 112 L CB 1.063 42.987 42.059 -0.224 0.000 1.232 112 L HN 0.577 nan 8.230 nan 0.000 0.413 113 Y N 4.532 125.003 120.300 0.284 0.000 2.491 113 Y HA 0.517 5.067 4.550 -0.001 0.000 0.334 113 Y C 0.064 176.127 175.900 0.272 0.000 0.969 113 Y CA -0.466 57.834 58.100 0.332 0.000 1.241 113 Y CB 0.870 39.571 38.460 0.403 0.000 1.105 113 Y HN 0.363 nan 8.280 nan 0.000 0.503 114 I N 3.212 124.004 120.570 0.370 0.000 2.410 114 I HA 0.271 4.440 4.170 -0.000 0.000 0.286 114 I C -0.396 175.890 176.117 0.281 0.000 1.009 114 I CA -0.596 60.836 61.300 0.221 0.000 1.111 114 I CB 1.845 39.939 38.000 0.156 0.000 1.262 114 I HN 0.424 nan 8.210 nan 0.000 0.443 115 T N 6.281 120.960 114.554 0.209 0.000 2.743 115 T HA 0.277 4.627 4.350 -0.000 0.000 0.293 115 T C -0.052 174.695 174.700 0.079 0.000 0.945 115 T CA -0.531 61.663 62.100 0.156 0.000 1.030 115 T CB 0.444 69.392 68.868 0.135 0.000 0.912 115 T HN 0.390 nan 8.240 nan 0.000 0.483 116 K N 3.868 124.367 120.400 0.164 0.000 2.281 116 K HA 0.434 4.754 4.320 -0.000 0.000 0.272 116 K C -0.414 176.294 176.600 0.181 0.000 1.048 116 K CA -0.428 55.959 56.287 0.167 0.000 0.898 116 K CB 1.246 33.908 32.500 0.269 0.000 1.128 116 K HN 0.546 nan 8.250 nan 0.000 0.460 117 I N 3.311 123.893 120.570 0.020 0.000 2.325 117 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 117 I C 0.578 176.833 176.117 0.231 0.000 1.019 117 I CA -0.541 60.761 61.300 0.003 0.000 1.302 117 I CB 0.595 38.343 38.000 -0.420 0.000 1.401 117 I HN 0.529 nan 8.210 nan 0.000 0.485 118 H N 5.788 124.926 119.070 0.112 0.000 3.268 118 H HA 0.149 4.705 4.556 -0.000 0.000 0.213 118 H C -0.575 174.835 175.328 0.136 0.000 1.858 118 H CA -0.112 56.007 56.048 0.118 0.000 1.386 118 H CB -0.310 29.544 29.762 0.154 0.000 1.734 118 H HN 0.532 nan 8.280 nan 0.000 0.612 119 H N 0.048 119.132 119.070 0.023 0.000 3.037 119 H HA 0.444 4.999 4.556 -0.000 0.000 0.336 119 H C -1.640 173.538 175.328 -0.250 0.000 1.323 119 H CA -0.565 55.370 56.048 -0.188 0.000 1.159 119 H CB 1.301 30.783 29.762 -0.468 0.000 1.882 119 H HN 0.310 nan 8.280 nan 0.000 0.535 120 A N 3.651 125.939 122.820 -0.886 0.000 2.277 120 A HA 0.540 4.860 4.320 -0.000 0.000 0.318 120 A C -1.296 176.022 177.584 -0.444 0.000 1.339 120 A CA -0.407 51.365 52.037 -0.441 0.000 0.875 120 A CB -0.574 18.246 19.000 -0.300 0.000 1.158 120 A HN 0.382 nan 8.150 nan 0.000 0.514 121 F N 0.726 120.708 119.950 0.053 0.000 2.375 121 F HA 0.569 5.096 4.527 -0.000 0.000 0.317 121 F C 1.222 177.062 175.800 0.068 0.000 1.124 121 F CA 0.174 58.250 58.000 0.127 0.000 1.050 121 F CB 0.892 40.010 39.000 0.197 0.000 1.314 121 F HN 0.610 nan 8.300 nan 0.000 0.511 122 E N 0.388 120.748 120.200 0.267 0.000 2.152 122 E HA 0.575 4.925 4.350 -0.000 0.000 0.285 122 E C -0.112 176.542 176.600 0.089 0.000 1.043 122 E CA -0.114 56.375 56.400 0.148 0.000 0.839 122 E CB 0.490 30.257 29.700 0.111 0.000 1.069 122 E HN 0.913 nan 8.360 nan 0.000 0.399 123 G N 0.391 109.208 108.800 0.029 0.000 2.680 123 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 123 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 123 G C -0.365 174.462 174.900 -0.122 0.000 1.355 123 G CA -0.021 45.006 45.100 -0.122 0.000 0.903 123 G HN 0.546 nan 8.290 nan 0.000 0.474 124 D N -1.976 118.320 120.400 -0.174 0.000 2.520 124 D HA 0.215 4.855 4.640 -0.000 0.000 0.223 124 D C 0.535 176.834 176.300 -0.001 0.000 1.186 124 D CA 0.028 54.021 54.000 -0.011 0.000 0.821 124 D CB 1.050 41.858 40.800 0.013 0.000 1.072 124 D HN 0.431 nan 8.370 nan 0.000 0.518 125 T N -0.697 113.687 114.554 -0.283 0.000 2.909 125 T HA 0.632 4.982 4.350 -0.000 0.000 0.299 125 T C -1.966 172.513 174.700 -0.369 0.000 1.073 125 T CA -0.578 61.458 62.100 -0.106 0.000 0.999 125 T CB 0.824 69.672 68.868 -0.034 0.000 1.098 125 T HN -0.079 nan 8.240 nan 0.000 0.477 126 F N 2.362 122.371 119.950 0.099 0.000 2.588 126 F HA 0.600 5.127 4.527 -0.001 0.000 0.314 126 F C -0.523 175.386 175.800 0.182 0.000 1.069 126 F CA -1.360 56.721 58.000 0.135 0.000 0.931 126 F CB 1.367 40.422 39.000 0.092 0.000 1.260 126 F HN 0.533 nan 8.300 nan 0.000 0.465 127 F N 5.071 125.151 119.950 0.218 0.000 2.471 127 F HA 0.450 4.976 4.527 -0.001 0.000 0.365 127 F C -2.206 173.656 175.800 0.103 0.000 1.095 127 F CA -3.001 55.052 58.000 0.089 0.000 1.174 127 F CB 0.237 39.224 39.000 -0.021 0.000 1.105 127 F HN 0.175 nan 8.300 nan 0.000 0.535 128 P HA -0.056 nan 4.420 nan 0.000 0.266 128 P C -0.567 176.526 177.300 -0.345 0.000 1.193 128 P CA 0.110 63.042 63.100 -0.279 0.000 0.770 128 P CB 0.427 31.982 31.700 -0.241 0.000 0.836 129 E N 2.077 122.186 120.200 -0.152 0.000 2.437 129 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 129 E C 0.043 176.574 176.600 -0.114 0.000 1.030 129 E CA 0.865 57.205 56.400 -0.100 0.000 0.934 129 E CB 0.200 29.867 29.700 -0.056 0.000 0.943 129 E HN 0.421 nan 8.360 nan 0.000 0.444 130 M N 1.484 121.042 119.600 -0.071 0.000 2.433 130 M HA 0.119 4.599 4.480 -0.000 0.000 0.290 130 M C -0.708 175.598 176.300 0.010 0.000 1.173 130 M CA -0.965 54.315 55.300 -0.034 0.000 0.905 130 M CB 2.210 34.764 32.600 -0.076 0.000 1.692 130 M HN 0.194 nan 8.290 nan 0.000 0.462 131 D N 3.283 123.723 120.400 0.067 0.000 2.359 131 D HA 0.141 4.781 4.640 -0.000 0.000 0.250 131 D C 0.570 176.974 176.300 0.172 0.000 1.264 131 D CA 0.073 54.122 54.000 0.081 0.000 0.911 131 D CB 0.769 41.608 40.800 0.066 0.000 1.056 131 D HN 0.448 nan 8.370 nan 0.000 0.499 132 M N 2.253 121.914 119.600 0.102 0.000 2.595 132 M HA -0.051 4.429 4.480 -0.000 0.000 0.248 132 M C 1.842 178.240 176.300 0.163 0.000 1.119 132 M CA 0.503 55.883 55.300 0.133 0.000 1.079 132 M CB -1.072 31.484 32.600 -0.073 0.000 1.472 132 M HN 0.440 nan 8.290 nan 0.000 0.501 133 T N -2.624 111.988 114.554 0.097 0.000 3.051 133 T HA -0.071 4.278 4.350 -0.000 0.000 0.269 133 T C 1.235 175.948 174.700 0.021 0.000 1.127 133 T CA 1.187 63.320 62.100 0.054 0.000 1.107 133 T CB -0.679 68.203 68.868 0.023 0.000 0.898 133 T HN 0.462 nan 8.240 nan 0.000 0.517 134 N N -0.447 118.255 118.700 0.003 0.000 2.398 134 N HA 0.186 4.925 4.740 -0.000 0.000 0.188 134 N C -0.600 174.664 175.510 -0.410 0.000 1.122 134 N CA -0.026 52.890 53.050 -0.223 0.000 0.866 134 N CB 0.148 38.433 38.487 -0.337 0.000 0.970 134 N HN 0.495 nan 8.380 nan 0.000 0.462 135 W N 1.080 122.370 121.300 -0.016 0.000 2.706 135 W HA 0.457 5.118 4.660 0.002 0.000 0.346 135 W C -0.024 176.554 176.519 0.098 0.000 1.071 135 W CA -0.880 56.479 57.345 0.023 0.000 1.206 135 W CB 1.163 30.588 29.460 -0.057 0.000 1.413 135 W HN -0.371 nan 8.180 nan 0.000 0.542 136 K N 2.239 122.889 120.400 0.417 0.000 2.426 136 K HA 0.237 4.557 4.320 -0.000 0.000 0.254 136 K C -0.784 176.024 176.600 0.346 0.000 0.936 136 K CA -0.588 55.881 56.287 0.303 0.000 0.801 136 K CB 1.680 34.276 32.500 0.160 0.000 1.139 136 K HN 0.629 nan 8.250 nan 0.000 0.424 137 E N 3.304 123.664 120.200 0.267 0.000 2.324 137 E HA 0.026 4.376 4.350 -0.000 0.000 0.271 137 E C 0.585 177.209 176.600 0.041 0.000 1.028 137 E CA -0.237 56.183 56.400 0.033 0.000 0.890 137 E CB 0.786 30.476 29.700 -0.017 0.000 1.004 137 E HN 0.515 nan 8.360 nan 0.000 0.431 138 V N 2.801 122.730 119.914 0.025 0.000 3.645 138 V HA 0.402 4.521 4.120 -0.000 0.000 0.275 138 V C -0.087 176.108 176.094 0.169 0.000 1.356 138 V CA -0.188 62.163 62.300 0.085 0.000 1.051 138 V CB -0.197 31.679 31.823 0.089 0.000 0.828 138 V HN 0.510 nan 8.190 nan 0.000 0.441 139 F N -0.470 119.438 119.950 -0.070 0.000 2.650 139 F HA 0.776 5.303 4.527 -0.000 0.000 0.310 139 F C -1.417 174.339 175.800 -0.074 0.000 1.112 139 F CA -0.773 57.201 58.000 -0.042 0.000 0.986 139 F CB 2.084 41.080 39.000 -0.005 0.000 1.285 139 F HN -0.109 nan 8.300 nan 0.000 0.440 140 V N 4.487 123.881 119.914 -0.867 0.000 2.971 140 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 140 V C -1.829 173.728 176.094 -0.894 0.000 1.130 140 V CA -0.168 61.724 62.300 -0.680 0.000 0.964 140 V CB 2.146 33.732 31.823 -0.395 0.000 1.029 140 V HN 0.915 nan 8.190 nan 0.000 0.427 141 E N 3.768 123.688 120.200 -0.466 0.000 2.347 141 E HA 0.316 4.666 4.350 -0.000 0.000 0.285 141 E C -1.507 174.926 176.600 -0.278 0.000 0.925 141 E CA -0.736 55.499 56.400 -0.275 0.000 0.779 141 E CB 1.872 31.548 29.700 -0.041 0.000 1.233 141 E HN 0.732 nan 8.360 nan 0.000 0.414 142 K N 2.494 122.654 120.400 -0.400 0.000 2.416 142 K HA 0.278 4.598 4.320 -0.000 0.000 0.283 142 K C 0.223 176.358 176.600 -0.775 0.000 1.037 142 K CA 0.221 55.958 56.287 -0.917 0.000 0.995 142 K CB 0.605 32.605 32.500 -0.833 0.000 0.938 142 K HN 0.592 nan 8.250 nan 0.000 0.475 143 G N 2.838 110.901 108.800 -1.228 0.000 2.634 143 G HA2 0.149 4.109 3.960 -0.000 0.000 0.255 143 G HA3 0.149 4.109 3.960 -0.000 0.000 0.255 143 G C -0.820 173.523 174.900 -0.927 0.000 1.205 143 G CA -0.700 43.598 45.100 -1.336 0.000 0.884 143 G HN 0.598 nan 8.290 nan 0.000 0.549 144 L N 0.644 121.602 121.223 -0.441 0.000 2.315 144 L HA 0.426 4.766 4.340 -0.000 0.000 0.283 144 L C 0.345 177.197 176.870 -0.030 0.000 1.089 144 L CA 0.089 54.836 54.840 -0.155 0.000 0.833 144 L CB 0.557 42.628 42.059 0.020 0.000 1.170 144 L HN 0.307 nan 8.230 nan 0.000 0.442 145 T N 5.390 119.894 114.554 -0.082 0.000 2.758 145 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 145 T C -0.704 173.993 174.700 -0.006 0.000 0.981 145 T CA -0.324 61.785 62.100 0.015 0.000 0.965 145 T CB 0.825 69.665 68.868 -0.047 0.000 0.927 145 T HN 0.846 nan 8.240 nan 0.000 0.448 146 D N 1.652 122.059 120.400 0.012 0.000 3.145 146 D HA 0.206 4.846 4.640 -0.000 0.000 0.345 146 D C 0.710 177.000 176.300 -0.016 0.000 1.391 146 D CA -0.653 53.343 54.000 -0.007 0.000 0.930 146 D CB 0.169 40.971 40.800 0.003 0.000 1.451 146 D HN 0.191 nan 8.370 nan 0.000 0.555 147 E N 0.012 120.203 120.200 -0.015 0.000 2.097 147 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 147 E C 1.413 178.005 176.600 -0.014 0.000 1.000 147 E CA 1.821 58.209 56.400 -0.020 0.000 0.804 147 E CB -0.141 29.552 29.700 -0.012 0.000 0.740 147 E HN 0.403 nan 8.360 nan 0.000 0.454 148 K N -0.027 120.377 120.400 0.005 0.000 2.400 148 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 148 K C -0.064 176.555 176.600 0.031 0.000 1.033 148 K CA 0.273 56.571 56.287 0.019 0.000 1.021 148 K CB 0.347 32.864 32.500 0.029 0.000 0.808 148 K HN 0.049 nan 8.250 nan 0.000 0.505 149 N N 1.164 119.884 118.700 0.033 0.000 2.790 149 N HA 0.124 4.864 4.740 -0.000 0.000 0.256 149 N C -2.591 172.931 175.510 0.019 0.000 1.409 149 N CA -1.070 52.014 53.050 0.057 0.000 0.799 149 N CB 1.683 40.252 38.487 0.137 0.000 1.170 149 N HN -0.133 nan 8.380 nan 0.000 0.507 150 P HA -0.060 nan 4.420 nan 0.000 0.221 150 P C -0.244 176.816 177.300 -0.400 0.000 1.150 150 P CA 1.243 64.149 63.100 -0.322 0.000 0.800 150 P CB 0.118 31.486 31.700 -0.552 0.000 0.787 151 Y N -1.330 118.980 120.300 0.016 0.000 2.392 151 Y HA 0.337 4.887 4.550 -0.000 0.000 0.323 151 Y C 1.272 177.240 175.900 0.113 0.000 1.291 151 Y CA -0.658 57.459 58.100 0.029 0.000 1.345 151 Y CB -0.152 38.315 38.460 0.012 0.000 1.320 151 Y HN -0.433 nan 8.280 nan 0.000 0.518 152 T N 2.513 117.212 114.554 0.241 0.000 2.817 152 T HA 0.402 4.752 4.350 -0.000 0.000 0.293 152 T C -1.188 173.528 174.700 0.026 0.000 0.964 152 T CA -0.305 61.825 62.100 0.050 0.000 1.085 152 T CB -0.448 68.421 68.868 0.002 0.000 0.921 152 T HN 0.550 nan 8.240 nan 0.000 0.502 153 Y N 0.494 120.536 120.300 -0.430 0.000 2.609 153 Y HA 0.704 5.253 4.550 -0.000 0.000 0.336 153 Y C -2.112 173.400 175.900 -0.645 0.000 1.129 153 Y CA -1.816 56.026 58.100 -0.429 0.000 1.040 153 Y CB 1.278 39.515 38.460 -0.371 0.000 1.310 153 Y HN 0.471 nan 8.280 nan 0.000 0.460 154 Y N 0.880 120.899 120.300 -0.467 0.000 2.433 154 Y HA 0.454 5.003 4.550 -0.000 0.000 0.337 154 Y C -1.311 174.266 175.900 -0.539 0.000 1.026 154 Y CA -1.407 56.344 58.100 -0.582 0.000 1.037 154 Y CB 1.707 39.933 38.460 -0.389 0.000 1.245 154 Y HN 0.610 nan 8.280 nan 0.000 0.443 155 Y N 3.231 123.384 120.300 -0.245 0.000 2.335 155 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 155 Y C 0.343 176.074 175.900 -0.281 0.000 1.094 155 Y CA -0.002 57.963 58.100 -0.226 0.000 1.253 155 Y CB 0.504 38.712 38.460 -0.419 0.000 1.203 155 Y HN 0.460 nan 8.280 nan 0.000 0.508 156 H N 2.155 121.324 119.070 0.166 0.000 2.538 156 H HA 0.518 5.074 4.556 -0.001 0.000 0.353 156 H C -1.094 174.203 175.328 -0.052 0.000 1.109 156 H CA -0.748 55.283 56.048 -0.028 0.000 1.192 156 H CB 2.129 31.829 29.762 -0.102 0.000 1.555 156 H HN 0.388 nan 8.280 nan 0.000 0.518 157 V N 4.089 123.959 119.914 -0.075 0.000 2.555 157 V HA 0.320 4.440 4.120 -0.000 0.000 0.302 157 V C -0.974 174.914 176.094 -0.344 0.000 1.038 157 V CA -0.735 61.460 62.300 -0.176 0.000 0.887 157 V CB 1.309 33.063 31.823 -0.115 0.000 0.991 157 V HN 0.593 nan 8.190 nan 0.000 0.434 158 Y N 1.654 121.947 120.300 -0.012 0.000 2.477 158 Y HA 0.631 5.181 4.550 -0.001 0.000 0.347 158 Y C 0.155 176.197 175.900 0.236 0.000 0.981 158 Y CA -0.771 57.398 58.100 0.114 0.000 1.033 158 Y CB 2.078 40.572 38.460 0.057 0.000 1.245 158 Y HN 0.592 nan 8.280 nan 0.000 0.455 159 E N 1.465 121.970 120.200 0.508 0.000 2.299 159 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 159 E C -1.140 175.646 176.600 0.310 0.000 0.911 159 E CA -1.350 55.317 56.400 0.444 0.000 0.789 159 E CB 1.925 31.739 29.700 0.190 0.000 1.246 159 E HN 0.420 nan 8.360 nan 0.000 0.427 160 K N 1.487 121.792 120.400 -0.158 0.000 2.436 160 K HA -0.007 4.313 4.320 -0.000 0.000 0.275 160 K C -0.174 176.258 176.600 -0.279 0.000 0.999 160 K CA 0.331 56.226 56.287 -0.653 0.000 0.980 160 K CB 0.615 32.715 32.500 -0.667 0.000 0.919 160 K HN 0.353 nan 8.250 nan 0.000 0.484 161 Q N 1.800 121.424 119.800 -0.294 0.000 2.235 161 Q HA 0.282 4.622 4.340 -0.000 0.000 0.256 161 Q C -0.053 175.869 176.000 -0.130 0.000 0.951 161 Q CA 0.420 56.140 55.803 -0.138 0.000 0.890 161 Q CB 1.315 30.001 28.738 -0.087 0.000 1.279 161 Q HN 0.676 nan 8.270 nan 0.000 0.444 162 Q N 0.570 120.324 119.800 -0.077 0.000 1.261 162 Q HA -0.252 4.088 4.340 -0.000 0.000 0.355 162 Q C -0.729 175.228 176.000 -0.071 0.000 0.992 162 Q CA 1.845 57.611 55.803 -0.062 0.000 0.652 162 Q CB -1.981 26.725 28.738 -0.053 0.000 4.564 162 Q HN 0.736 nan 8.270 nan 0.000 0.538 163 L N -0.430 120.755 121.223 -0.063 0.000 2.416 163 L HA 0.725 5.065 4.340 -0.000 0.000 0.263 163 L C 0.353 177.201 176.870 -0.035 0.000 1.065 163 L CA -0.951 53.858 54.840 -0.051 0.000 0.798 163 L CB 1.891 43.919 42.059 -0.053 0.000 1.267 163 L HN 0.746 nan 8.230 nan 0.000 0.467 164 V N 1.110 121.006 119.914 -0.029 0.000 2.370 164 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 164 V C -1.911 174.171 176.094 -0.020 0.000 1.029 164 V CA -1.434 60.853 62.300 -0.021 0.000 0.870 164 V CB 0.871 32.684 31.823 -0.016 0.000 0.984 164 V HN 0.649 nan 8.190 nan 0.000 0.451 165 P HA 0.408 nan 4.420 nan 0.000 0.269 165 P C 0.357 177.649 177.300 -0.014 0.000 1.209 165 P CA -0.073 63.017 63.100 -0.017 0.000 0.776 165 P CB 0.354 32.045 31.700 -0.015 0.000 0.876 166 R N 0.000 120.492 120.500 -0.014 0.000 2.786 166 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 166 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 166 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535