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 3kmv_1_C DATA FIRST_RESID 9 DATA SEQUENCE TKAKFQSYNY PNMYIRHANF DARIDENVTP EMDSQWELVP GLANSGDGYV DATA SEQUENCE SIQSVNYPGY YLRHSNYDLS LEKNDGTSLF AESATFKIVP GLADPSYISF DATA SEQUENCE QSYNFPTRYI RHYNYLLRLD EIVTELDRQD ATFKIIS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.785 174.700 0.141 0.000 1.109 9 T CA 0.000 62.180 62.100 0.133 0.000 1.349 9 T CB 0.000 68.965 68.868 0.162 0.000 0.612 10 K N 2.403 122.859 120.400 0.093 0.000 2.416 10 K HA 0.628 4.947 4.320 -0.002 0.000 0.283 10 K C -0.264 176.352 176.600 0.026 0.000 1.037 10 K CA 0.030 56.355 56.287 0.064 0.000 0.995 10 K CB 0.209 32.726 32.500 0.027 0.000 0.938 10 K HN 0.766 nan 8.250 nan 0.000 0.475 11 A N 4.223 127.032 122.820 -0.017 0.000 2.612 11 A HA 0.479 4.797 4.320 -0.002 0.000 0.293 11 A C -1.493 175.902 177.584 -0.315 0.000 1.075 11 A CA -1.015 50.927 52.037 -0.159 0.000 0.680 11 A CB 1.250 20.132 19.000 -0.197 0.000 1.279 11 A HN 0.692 nan 8.150 nan 0.000 0.411 12 K N -0.078 120.141 120.400 -0.301 0.000 2.221 12 K HA 0.728 5.046 4.320 -0.002 0.000 0.243 12 K C -1.710 174.684 176.600 -0.342 0.000 0.968 12 K CA -0.321 55.832 56.287 -0.223 0.000 0.846 12 K CB 1.409 33.887 32.500 -0.037 0.000 1.141 12 K HN 0.442 nan 8.250 nan 0.000 0.434 13 F N 1.426 121.646 119.950 0.449 0.000 2.434 13 F HA 0.259 4.784 4.527 -0.002 0.000 0.355 13 F C 0.185 176.276 175.800 0.487 0.000 1.115 13 F CA -0.713 57.527 58.000 0.400 0.000 1.010 13 F CB 1.553 40.660 39.000 0.179 0.000 1.234 13 F HN 0.318 nan 8.300 nan 0.000 0.439 14 Q N 2.007 122.138 119.800 0.553 0.000 2.256 14 Q HA 0.338 4.676 4.340 -0.002 0.000 0.254 14 Q C 0.148 176.336 176.000 0.315 0.000 0.916 14 Q CA -0.431 55.468 55.803 0.160 0.000 0.932 14 Q CB 1.513 30.270 28.738 0.032 0.000 1.207 14 Q HN 0.675 nan 8.270 nan 0.000 0.426 15 S N 2.931 118.723 115.700 0.153 0.000 2.549 15 S HA -0.068 4.400 4.470 -0.002 0.000 0.286 15 S C 0.603 175.206 174.600 0.005 0.000 1.314 15 S CA -0.155 58.078 58.200 0.057 0.000 1.062 15 S CB 0.352 63.542 63.200 -0.017 0.000 0.865 15 S HN 0.749 nan 8.310 nan 0.000 0.498 16 Y N 5.261 125.436 120.300 -0.208 0.000 2.163 16 Y HA -0.134 4.415 4.550 -0.002 0.000 0.288 16 Y C 2.036 177.806 175.900 -0.215 0.000 1.136 16 Y CA 2.460 60.412 58.100 -0.247 0.000 1.147 16 Y CB -0.225 37.968 38.460 -0.444 0.000 0.987 16 Y HN 0.879 nan 8.280 nan 0.000 0.509 17 N N -1.748 116.917 118.700 -0.058 0.000 2.392 17 N HA -0.081 4.658 4.740 -0.002 0.000 0.177 17 N C -0.870 174.318 175.510 -0.536 0.000 1.066 17 N CA 0.599 53.492 53.050 -0.262 0.000 0.895 17 N CB -0.590 37.835 38.487 -0.103 0.000 0.988 17 N HN 0.381 nan 8.380 nan 0.000 0.457 18 Y N 0.552 120.764 120.300 -0.146 0.000 2.787 18 Y HA 0.430 4.978 4.550 -0.002 0.000 0.352 18 Y C -1.862 173.928 175.900 -0.183 0.000 1.027 18 Y CA -1.986 56.013 58.100 -0.169 0.000 1.219 18 Y CB 2.102 40.424 38.460 -0.230 0.000 1.110 18 Y HN -0.014 nan 8.280 nan 0.000 0.614 19 P HA 0.014 nan 4.420 nan 0.000 0.245 19 P C 0.438 177.651 177.300 -0.145 0.000 1.212 19 P CA 0.815 63.839 63.100 -0.128 0.000 0.774 19 P CB 0.485 32.117 31.700 -0.113 0.000 0.999 20 N N -0.696 117.959 118.700 -0.075 0.000 2.336 20 N HA 0.130 4.869 4.740 -0.002 0.000 0.189 20 N C 0.599 176.078 175.510 -0.051 0.000 1.113 20 N CA 0.448 53.492 53.050 -0.010 0.000 0.858 20 N CB 0.055 38.583 38.487 0.069 0.000 0.970 20 N HN 0.278 nan 8.380 nan 0.000 0.471 21 M N 0.124 119.598 119.600 -0.212 0.000 2.508 21 M HA 0.356 4.835 4.480 -0.002 0.000 0.327 21 M C -1.183 174.913 176.300 -0.340 0.000 1.160 21 M CA -0.559 54.670 55.300 -0.118 0.000 0.980 21 M CB 1.767 34.342 32.600 -0.041 0.000 1.693 21 M HN -0.121 nan 8.290 nan 0.000 0.452 22 Y N 0.619 121.028 120.300 0.182 0.000 2.545 22 Y HA 0.517 5.066 4.550 -0.002 0.000 0.348 22 Y C -0.066 175.989 175.900 0.258 0.000 1.002 22 Y CA -0.891 57.354 58.100 0.243 0.000 1.039 22 Y CB 1.532 40.111 38.460 0.198 0.000 1.271 22 Y HN 0.524 nan 8.280 nan 0.000 0.467 23 I N 3.940 124.781 120.570 0.453 0.000 2.618 23 I HA 0.142 4.311 4.170 -0.002 0.000 0.284 23 I C -0.234 176.213 176.117 0.550 0.000 1.146 23 I CA 0.356 61.854 61.300 0.329 0.000 1.425 23 I CB 0.306 38.344 38.000 0.063 0.000 1.383 23 I HN 0.658 nan 8.210 nan 0.000 0.562 24 R N 4.178 124.947 120.500 0.448 0.000 2.734 24 R HA 0.539 4.877 4.340 -0.002 0.000 0.271 24 R C -1.246 175.291 176.300 0.395 0.000 1.021 24 R CA -1.076 55.285 56.100 0.435 0.000 0.893 24 R CB 0.741 31.138 30.300 0.161 0.000 1.244 24 R HN 0.626 nan 8.270 nan 0.000 0.464 25 H N -0.368 118.862 119.070 0.267 0.000 2.472 25 H HA 0.896 5.451 4.556 -0.002 0.000 0.338 25 H C -1.179 174.124 175.328 -0.043 0.000 1.133 25 H CA -0.770 55.350 56.048 0.120 0.000 1.216 25 H CB 2.086 31.901 29.762 0.088 0.000 1.497 25 H HN 0.951 nan 8.280 nan 0.000 0.500 26 A N 2.815 125.636 122.820 0.001 0.000 2.459 26 A HA 0.449 4.767 4.320 -0.002 0.000 0.296 26 A C -0.155 177.382 177.584 -0.079 0.000 1.039 26 A CA -0.571 51.409 52.037 -0.094 0.000 0.698 26 A CB 0.666 19.632 19.000 -0.057 0.000 1.261 26 A HN 1.017 nan 8.150 nan 0.000 0.405 27 N N 0.672 119.274 118.700 -0.164 0.000 2.708 27 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 27 N C -0.064 175.491 175.510 0.075 0.000 1.097 27 N CA 1.709 54.724 53.050 -0.058 0.000 0.710 27 N CB -1.775 36.737 38.487 0.041 0.000 1.032 27 N HN 1.424 nan 8.380 nan 0.000 0.551 28 F N -3.883 116.085 119.950 0.030 0.000 2.871 28 F HA -0.309 4.217 4.527 -0.002 0.000 0.326 28 F C 0.842 176.690 175.800 0.081 0.000 0.675 28 F CA 1.156 59.167 58.000 0.018 0.000 1.188 28 F CB -1.811 37.185 39.000 -0.007 0.000 1.567 28 F HN 0.342 nan 8.300 nan 0.000 0.325 29 D N 0.633 121.134 120.400 0.169 0.000 2.253 29 D HA 0.666 5.305 4.640 -0.002 0.000 0.249 29 D C -0.035 176.369 176.300 0.172 0.000 1.049 29 D CA 0.382 54.476 54.000 0.158 0.000 0.929 29 D CB 1.363 42.233 40.800 0.117 0.000 1.176 29 D HN 0.284 nan 8.370 nan 0.000 0.437 30 A N 3.114 126.030 122.820 0.160 0.000 2.292 30 A HA 0.785 5.104 4.320 -0.002 0.000 0.319 30 A C -0.150 177.517 177.584 0.138 0.000 1.206 30 A CA -0.527 51.605 52.037 0.159 0.000 0.835 30 A CB 0.529 19.579 19.000 0.083 0.000 1.164 30 A HN 0.669 nan 8.150 nan 0.000 0.505 31 R N 1.231 121.828 120.500 0.161 0.000 2.762 31 R HA 0.747 5.085 4.340 -0.002 0.000 0.271 31 R C -1.070 175.349 176.300 0.198 0.000 1.038 31 R CA -0.811 55.396 56.100 0.178 0.000 0.906 31 R CB 0.865 31.268 30.300 0.171 0.000 1.259 31 R HN 0.790 nan 8.270 nan 0.000 0.457 32 I N -1.736 118.965 120.570 0.218 0.000 2.750 32 I HA 0.695 4.864 4.170 -0.002 0.000 0.308 32 I C -1.134 175.134 176.117 0.253 0.000 1.016 32 I CA -0.738 60.686 61.300 0.207 0.000 1.098 32 I CB 2.247 40.307 38.000 0.100 0.000 1.279 32 I HN 0.456 nan 8.210 nan 0.000 0.454 33 D N 1.917 122.457 120.400 0.234 0.000 2.623 33 D HA 0.211 4.850 4.640 -0.002 0.000 0.241 33 D C -1.436 175.000 176.300 0.226 0.000 1.241 33 D CA -0.355 53.782 54.000 0.229 0.000 0.788 33 D CB 2.468 43.352 40.800 0.139 0.000 1.413 33 D HN 0.820 nan 8.370 nan 0.000 0.429 34 E N -0.053 120.266 120.200 0.199 0.000 2.280 34 E HA 0.357 4.705 4.350 -0.002 0.000 0.264 34 E C -0.327 176.361 176.600 0.147 0.000 1.064 34 E CA -0.553 55.965 56.400 0.196 0.000 0.900 34 E CB 0.745 30.539 29.700 0.157 0.000 1.123 34 E HN 0.195 nan 8.360 nan 0.000 0.418 35 N N -0.181 118.602 118.700 0.139 0.000 2.705 35 N HA -0.149 4.590 4.740 -0.002 0.000 0.255 35 N C -0.831 174.700 175.510 0.035 0.000 1.008 35 N CA 0.699 53.789 53.050 0.067 0.000 0.742 35 N CB -1.521 36.994 38.487 0.047 0.000 0.906 35 N HN 0.385 nan 8.380 nan 0.000 0.541 36 V N 0.638 120.574 119.914 0.036 0.000 2.540 36 V HA 0.095 4.214 4.120 -0.002 0.000 0.297 36 V C 1.022 177.085 176.094 -0.052 0.000 1.024 36 V CA 0.504 62.802 62.300 -0.003 0.000 1.105 36 V CB 1.009 32.829 31.823 -0.005 0.000 0.938 36 V HN 0.331 nan 8.190 nan 0.000 0.482 37 T N 7.078 121.594 114.554 -0.063 0.000 2.881 37 T HA 0.444 4.793 4.350 -0.002 0.000 0.291 37 T C -2.338 172.305 174.700 -0.095 0.000 0.990 37 T CA -0.785 61.272 62.100 -0.072 0.000 0.976 37 T CB 1.789 70.627 68.868 -0.050 0.000 0.970 37 T HN 0.608 nan 8.240 nan 0.000 0.438 38 P HA 0.234 nan 4.420 nan 0.000 0.274 38 P C 0.873 178.094 177.300 -0.133 0.000 1.231 38 P CA -0.368 62.668 63.100 -0.106 0.000 0.790 38 P CB 1.156 32.793 31.700 -0.106 0.000 0.951 39 E N 1.321 121.449 120.200 -0.121 0.000 2.160 39 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 39 E C 1.451 177.944 176.600 -0.178 0.000 0.991 39 E CA 1.243 57.558 56.400 -0.142 0.000 0.810 39 E CB -0.038 29.584 29.700 -0.130 0.000 0.742 39 E HN 0.318 nan 8.360 nan 0.000 0.466 40 M N 0.862 120.358 119.600 -0.174 0.000 2.549 40 M HA -0.120 4.359 4.480 -0.002 0.000 0.260 40 M C 0.960 177.095 176.300 -0.275 0.000 1.076 40 M CA 0.891 56.070 55.300 -0.201 0.000 1.090 40 M CB -0.609 31.897 32.600 -0.157 0.000 1.418 40 M HN -0.051 nan 8.290 nan 0.000 0.486 41 D N 0.092 120.303 120.400 -0.315 0.000 2.350 41 D HA -0.048 4.591 4.640 -0.002 0.000 0.216 41 D C 1.628 177.670 176.300 -0.430 0.000 0.968 41 D CA 0.846 54.516 54.000 -0.549 0.000 0.894 41 D CB 0.077 40.505 40.800 -0.619 0.000 0.909 41 D HN 0.392 nan 8.370 nan 0.000 0.520 42 S N -0.984 114.545 115.700 -0.285 0.000 2.568 42 S HA 0.129 4.598 4.470 -0.002 0.000 0.232 42 S C 0.561 175.003 174.600 -0.264 0.000 0.975 42 S CA -0.576 57.568 58.200 -0.094 0.000 0.949 42 S CB 0.467 63.662 63.200 -0.008 0.000 0.829 42 S HN -0.112 nan 8.310 nan 0.000 0.479 43 Q N 0.999 120.489 119.800 -0.518 0.000 2.257 43 Q HA 0.443 4.782 4.340 -0.002 0.000 0.255 43 Q C -1.540 174.071 176.000 -0.648 0.000 0.920 43 Q CA 0.057 55.608 55.803 -0.422 0.000 0.927 43 Q CB 1.222 29.799 28.738 -0.268 0.000 1.229 43 Q HN 0.582 nan 8.270 nan 0.000 0.433 44 W N 0.771 122.051 121.300 -0.034 0.000 2.950 44 W HA 0.394 5.052 4.660 -0.002 0.000 0.340 44 W C -0.142 176.418 176.519 0.068 0.000 1.139 44 W CA -0.651 56.734 57.345 0.067 0.000 1.188 44 W CB 1.582 31.169 29.460 0.210 0.000 1.426 44 W HN 0.398 nan 8.180 nan 0.000 0.531 45 E N 1.927 122.347 120.200 0.366 0.000 2.176 45 E HA 0.402 4.751 4.350 -0.002 0.000 0.267 45 E C -1.009 175.800 176.600 0.348 0.000 0.893 45 E CA -0.806 55.758 56.400 0.272 0.000 0.761 45 E CB 1.605 31.410 29.700 0.174 0.000 1.133 45 E HN 0.217 nan 8.360 nan 0.000 0.409 46 L N 4.128 125.557 121.223 0.344 0.000 2.281 46 L HA 0.319 4.658 4.340 -0.002 0.000 0.285 46 L C 0.051 177.086 176.870 0.275 0.000 1.074 46 L CA -0.633 54.417 54.840 0.350 0.000 0.817 46 L CB 0.412 42.689 42.059 0.363 0.000 1.168 46 L HN 0.326 nan 8.230 nan 0.000 0.434 47 V N 1.949 122.035 119.914 0.287 0.000 3.019 47 V HA 0.681 4.800 4.120 -0.002 0.000 0.317 47 V C -2.578 173.642 176.094 0.209 0.000 1.094 47 V CA -2.833 59.611 62.300 0.240 0.000 1.000 47 V CB 1.513 33.504 31.823 0.279 0.000 1.060 47 V HN 0.449 nan 8.190 nan 0.000 0.443 48 P HA 0.210 nan 4.420 nan 0.000 0.267 48 P C 0.389 177.750 177.300 0.102 0.000 1.200 48 P CA 0.715 63.893 63.100 0.130 0.000 0.772 48 P CB 0.218 31.975 31.700 0.095 0.000 0.855 49 G N 2.432 111.284 108.800 0.087 0.000 2.265 49 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.240 49 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.240 49 G C 1.062 175.892 174.900 -0.117 0.000 1.270 49 G CA -0.283 44.807 45.100 -0.017 0.000 0.901 49 G HN 0.525 nan 8.290 nan 0.000 0.507 50 L N 2.225 123.347 121.223 -0.168 0.000 2.131 50 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 50 L C 2.959 179.689 176.870 -0.233 0.000 1.092 50 L CA 1.530 56.257 54.840 -0.189 0.000 0.759 50 L CB -0.161 41.760 42.059 -0.231 0.000 0.903 50 L HN 0.653 nan 8.230 nan 0.000 0.435 51 A N -1.566 121.024 122.820 -0.384 0.000 2.147 51 A HA 0.050 4.369 4.320 -0.002 0.000 0.211 51 A C 0.693 177.956 177.584 -0.534 0.000 1.160 51 A CA 0.286 52.034 52.037 -0.482 0.000 0.781 51 A CB 0.059 18.616 19.000 -0.738 0.000 0.842 51 A HN 0.402 nan 8.150 nan 0.000 0.475 52 N N -0.720 117.671 118.700 -0.514 0.000 2.600 52 N HA 0.037 4.775 4.740 -0.002 0.000 0.272 52 N C -0.218 175.220 175.510 -0.120 0.000 1.095 52 N CA 0.623 53.462 53.050 -0.352 0.000 0.993 52 N CB 1.409 39.494 38.487 -0.670 0.000 1.603 52 N HN 0.023 nan 8.380 nan 0.000 0.526 53 S N 0.551 116.246 115.700 -0.009 0.000 2.597 53 S HA 0.241 4.710 4.470 -0.002 0.000 0.224 53 S C 1.015 175.690 174.600 0.126 0.000 0.955 53 S CA -0.157 58.078 58.200 0.058 0.000 0.933 53 S CB -0.142 63.079 63.200 0.035 0.000 0.788 53 S HN 0.574 nan 8.310 nan 0.000 0.488 54 G N 1.357 110.277 108.800 0.200 0.000 2.484 54 G HA2 0.237 4.196 3.960 -0.002 0.000 0.235 54 G HA3 0.237 4.196 3.960 -0.002 0.000 0.235 54 G C -0.536 174.466 174.900 0.171 0.000 1.282 54 G CA -0.413 44.813 45.100 0.211 0.000 0.857 54 G HN 0.307 nan 8.290 nan 0.000 0.571 55 D N 0.394 120.842 120.400 0.081 0.000 2.493 55 D HA 0.331 4.970 4.640 -0.002 0.000 0.240 55 D C 1.381 177.645 176.300 -0.059 0.000 1.142 55 D CA 1.756 55.776 54.000 0.033 0.000 0.872 55 D CB 1.098 41.912 40.800 0.023 0.000 1.173 55 D HN 0.829 nan 8.370 nan 0.000 0.467 56 G N 1.503 110.274 108.800 -0.049 0.000 2.254 56 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.225 56 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.225 56 G C -0.181 174.638 174.900 -0.135 0.000 1.003 56 G CA -0.378 44.641 45.100 -0.135 0.000 0.622 56 G HN 0.418 nan 8.290 nan 0.000 0.507 57 Y N 0.933 121.296 120.300 0.104 0.000 2.323 57 Y HA 0.606 5.155 4.550 -0.002 0.000 0.331 57 Y C 0.744 176.709 175.900 0.108 0.000 1.092 57 Y CA -0.634 57.529 58.100 0.106 0.000 1.150 57 Y CB 1.861 40.345 38.460 0.041 0.000 1.200 57 Y HN 0.648 nan 8.280 nan 0.000 0.472 58 V N -0.916 119.200 119.914 0.336 0.000 3.102 58 V HA 0.858 4.977 4.120 -0.002 0.000 0.312 58 V C -0.500 175.761 176.094 0.277 0.000 1.135 58 V CA -0.865 61.606 62.300 0.286 0.000 1.022 58 V CB 2.033 34.050 31.823 0.322 0.000 1.056 58 V HN 0.620 nan 8.190 nan 0.000 0.436 59 S N 1.361 117.222 115.700 0.268 0.000 2.648 59 S HA 0.796 5.265 4.470 -0.002 0.000 0.305 59 S C -0.586 174.273 174.600 0.432 0.000 1.094 59 S CA -0.609 57.786 58.200 0.325 0.000 0.983 59 S CB 1.549 64.852 63.200 0.171 0.000 1.101 59 S HN 0.725 nan 8.310 nan 0.000 0.514 60 I N 2.059 122.904 120.570 0.457 0.000 2.437 60 I HA 0.322 4.491 4.170 -0.002 0.000 0.279 60 I C -0.178 176.218 176.117 0.464 0.000 1.028 60 I CA -0.238 61.254 61.300 0.321 0.000 1.142 60 I CB 1.298 39.216 38.000 -0.136 0.000 1.266 60 I HN 0.482 nan 8.210 nan 0.000 0.461 61 Q N 4.297 124.348 119.800 0.419 0.000 2.257 61 Q HA 0.334 4.673 4.340 -0.002 0.000 0.255 61 Q C -0.099 176.091 176.000 0.317 0.000 0.920 61 Q CA -0.373 55.481 55.803 0.085 0.000 0.927 61 Q CB 1.781 30.423 28.738 -0.160 0.000 1.229 61 Q HN 0.651 nan 8.270 nan 0.000 0.433 62 S N 2.462 118.279 115.700 0.195 0.000 2.549 62 S HA 0.052 4.521 4.470 -0.002 0.000 0.283 62 S C 1.004 175.534 174.600 -0.117 0.000 1.320 62 S CA -0.555 57.571 58.200 -0.124 0.000 1.058 62 S CB 0.828 63.917 63.200 -0.185 0.000 0.882 62 S HN 0.597 nan 8.310 nan 0.000 0.498 63 V N 4.420 124.210 119.914 -0.207 0.000 2.453 63 V HA -0.101 4.018 4.120 -0.002 0.000 0.247 63 V C 2.049 178.067 176.094 -0.127 0.000 1.048 63 V CA 1.945 64.166 62.300 -0.131 0.000 1.049 63 V CB -0.847 30.888 31.823 -0.147 0.000 0.672 63 V HN 0.991 nan 8.190 nan 0.000 0.457 64 N N -1.763 116.855 118.700 -0.136 0.000 2.280 64 N HA -0.023 4.716 4.740 -0.002 0.000 0.192 64 N C -0.123 175.215 175.510 -0.287 0.000 1.109 64 N CA 0.127 53.080 53.050 -0.163 0.000 0.855 64 N CB -0.070 38.342 38.487 -0.125 0.000 0.974 64 N HN 0.525 nan 8.380 nan 0.000 0.482 65 Y N 0.623 120.789 120.300 -0.222 0.000 2.662 65 Y HA 0.461 5.010 4.550 -0.002 0.000 0.358 65 Y C -2.431 173.423 175.900 -0.077 0.000 1.041 65 Y CA -2.327 55.603 58.100 -0.283 0.000 1.184 65 Y CB 1.549 39.625 38.460 -0.641 0.000 1.114 65 Y HN -0.066 nan 8.280 nan 0.000 0.650 66 P HA 0.109 nan 4.420 nan 0.000 0.266 66 P C 0.946 178.368 177.300 0.203 0.000 1.195 66 P CA 1.496 64.633 63.100 0.061 0.000 0.768 66 P CB 0.893 32.608 31.700 0.025 0.000 0.838 67 G N 0.574 109.421 108.800 0.078 0.000 2.199 67 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.254 67 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.254 67 G C -0.406 174.552 174.900 0.097 0.000 0.982 67 G CA -0.273 44.895 45.100 0.113 0.000 0.632 67 G HN 0.421 nan 8.290 nan 0.000 0.529 68 Y N -0.364 119.885 120.300 -0.085 0.000 2.387 68 Y HA 0.762 5.310 4.550 -0.002 0.000 0.336 68 Y C 0.195 176.059 175.900 -0.060 0.000 1.067 68 Y CA -1.316 56.833 58.100 0.082 0.000 1.114 68 Y CB 1.269 39.812 38.460 0.138 0.000 1.208 68 Y HN 0.162 nan 8.280 nan 0.000 0.458 69 Y N 0.899 121.497 120.300 0.496 0.000 2.553 69 Y HA 0.465 5.013 4.550 -0.002 0.000 0.347 69 Y C -0.640 175.451 175.900 0.319 0.000 1.019 69 Y CA -1.337 57.018 58.100 0.424 0.000 1.032 69 Y CB 1.438 40.149 38.460 0.418 0.000 1.284 69 Y HN 0.325 nan 8.280 nan 0.000 0.466 70 L N 3.993 125.418 121.223 0.336 0.000 2.462 70 L HA 0.308 4.647 4.340 -0.002 0.000 0.272 70 L C 0.180 177.140 176.870 0.149 0.000 1.166 70 L CA 0.222 55.135 54.840 0.122 0.000 0.880 70 L CB 0.207 42.139 42.059 -0.212 0.000 1.142 70 L HN 0.494 nan 8.230 nan 0.000 0.473 71 R N 3.032 123.568 120.500 0.059 0.000 2.604 71 R HA 0.324 4.662 4.340 -0.002 0.000 0.281 71 R C -1.254 175.029 176.300 -0.028 0.000 1.020 71 R CA -0.817 55.205 56.100 -0.131 0.000 0.899 71 R CB 1.784 31.783 30.300 -0.501 0.000 1.205 71 R HN 0.762 nan 8.270 nan 0.000 0.450 72 H N 0.072 119.129 119.070 -0.022 0.000 2.472 72 H HA 0.734 5.289 4.556 -0.002 0.000 0.335 72 H C -1.115 174.155 175.328 -0.098 0.000 1.136 72 H CA -0.513 55.526 56.048 -0.016 0.000 1.264 72 H CB 1.540 31.335 29.762 0.055 0.000 1.486 72 H HN 0.602 nan 8.280 nan 0.000 0.517 73 S N 1.200 116.892 115.700 -0.013 0.000 2.535 73 S HA 0.250 4.719 4.470 -0.002 0.000 0.272 73 S C -0.641 173.884 174.600 -0.125 0.000 1.149 73 S CA -0.883 57.252 58.200 -0.109 0.000 0.888 73 S CB 0.530 63.663 63.200 -0.112 0.000 1.110 73 S HN 0.998 nan 8.310 nan 0.000 0.463 74 N N 0.638 119.186 118.700 -0.254 0.000 2.696 74 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 74 N C -0.738 174.636 175.510 -0.228 0.000 1.090 74 N CA 0.907 53.782 53.050 -0.293 0.000 0.716 74 N CB -1.717 36.702 38.487 -0.114 0.000 1.020 74 N HN 0.843 nan 8.380 nan 0.000 0.548 75 Y N -4.063 116.196 120.300 -0.069 0.000 4.753 75 Y HA -0.300 4.249 4.550 -0.002 0.000 0.232 75 Y C 0.599 176.468 175.900 -0.051 0.000 1.029 75 Y CA 1.082 59.113 58.100 -0.114 0.000 1.996 75 Y CB -1.908 36.447 38.460 -0.176 0.000 1.602 75 Y HN 0.440 nan 8.280 nan 0.000 0.621 76 D N 0.184 120.628 120.400 0.073 0.000 2.185 76 D HA 0.491 5.130 4.640 -0.002 0.000 0.247 76 D C -0.478 175.876 176.300 0.089 0.000 1.027 76 D CA -0.403 53.637 54.000 0.067 0.000 0.861 76 D CB 0.923 41.748 40.800 0.041 0.000 1.202 76 D HN -0.014 nan 8.370 nan 0.000 0.453 77 L N 2.641 123.914 121.223 0.084 0.000 2.307 77 L HA 0.462 4.801 4.340 -0.002 0.000 0.282 77 L C 0.475 177.394 176.870 0.082 0.000 1.051 77 L CA -0.253 54.635 54.840 0.079 0.000 0.804 77 L CB 0.794 42.861 42.059 0.014 0.000 1.197 77 L HN 0.629 nan 8.230 nan 0.000 0.431 78 S N 3.005 118.763 115.700 0.097 0.000 2.697 78 S HA 0.687 5.156 4.470 -0.002 0.000 0.289 78 S C -0.986 173.731 174.600 0.195 0.000 1.149 78 S CA -0.834 57.454 58.200 0.145 0.000 0.850 78 S CB 2.201 65.486 63.200 0.141 0.000 1.151 78 S HN 0.333 nan 8.310 nan 0.000 0.491 79 L N 1.165 122.555 121.223 0.280 0.000 2.265 79 L HA 0.642 4.981 4.340 -0.002 0.000 0.289 79 L C -0.686 176.450 176.870 0.443 0.000 1.033 79 L CA 0.277 55.335 54.840 0.364 0.000 0.814 79 L CB 0.458 42.694 42.059 0.296 0.000 1.203 79 L HN 0.830 nan 8.230 nan 0.000 0.423 80 E N 3.846 124.317 120.200 0.451 0.000 2.340 80 E HA 0.272 4.621 4.350 -0.002 0.000 0.273 80 E C -1.399 175.324 176.600 0.206 0.000 0.891 80 E CA -1.117 55.494 56.400 0.352 0.000 0.757 80 E CB 2.328 32.260 29.700 0.386 0.000 1.231 80 E HN 0.400 nan 8.360 nan 0.000 0.439 81 K N 2.155 122.299 120.400 -0.427 0.000 2.379 81 K HA 0.041 4.359 4.320 -0.002 0.000 0.284 81 K C 0.023 176.240 176.600 -0.639 0.000 1.044 81 K CA -0.314 55.456 56.287 -0.862 0.000 0.974 81 K CB 0.369 32.213 32.500 -1.092 0.000 0.962 81 K HN 0.354 nan 8.250 nan 0.000 0.474 82 N N 3.325 121.631 118.700 -0.658 0.000 2.365 82 N HA -0.130 4.609 4.740 -0.002 0.000 0.265 82 N C -0.353 174.672 175.510 -0.808 0.000 1.288 82 N CA 0.313 52.604 53.050 -1.264 0.000 0.869 82 N CB 0.623 38.769 38.487 -0.568 0.000 1.071 82 N HN 0.571 nan 8.380 nan 0.000 0.480 83 D N 1.965 121.863 120.400 -0.836 0.000 2.402 83 D HA 0.202 4.841 4.640 -0.002 0.000 0.216 83 D C 1.142 177.280 176.300 -0.269 0.000 1.128 83 D CA 0.210 53.976 54.000 -0.390 0.000 0.833 83 D CB -0.394 40.253 40.800 -0.255 0.000 0.971 83 D HN 0.644 nan 8.370 nan 0.000 0.503 84 G N 0.406 109.025 108.800 -0.302 0.000 2.179 84 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 84 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 84 G C 0.524 175.361 174.900 -0.105 0.000 0.977 84 G CA 0.586 45.583 45.100 -0.171 0.000 0.641 84 G HN 0.783 nan 8.290 nan 0.000 0.533 85 T N -1.141 113.366 114.554 -0.079 0.000 2.899 85 T HA 0.625 4.974 4.350 -0.002 0.000 0.284 85 T C 1.765 176.468 174.700 0.005 0.000 1.004 85 T CA 0.745 62.832 62.100 -0.021 0.000 1.043 85 T CB 1.614 70.485 68.868 0.005 0.000 1.013 85 T HN 0.977 nan 8.240 nan 0.000 0.518 86 S N 1.483 117.176 115.700 -0.012 0.000 2.402 86 S HA -0.112 4.356 4.470 -0.002 0.000 0.229 86 S C 1.891 176.481 174.600 -0.017 0.000 1.021 86 S CA 0.541 58.728 58.200 -0.022 0.000 0.974 86 S CB -0.765 62.418 63.200 -0.028 0.000 0.800 86 S HN 0.581 nan 8.310 nan 0.000 0.484 87 L N 1.054 122.274 121.223 -0.005 0.000 2.046 87 L HA 0.126 4.465 4.340 -0.002 0.000 0.208 87 L C 2.085 178.925 176.870 -0.050 0.000 1.077 87 L CA 1.554 56.379 54.840 -0.025 0.000 0.747 87 L CB -1.050 40.998 42.059 -0.018 0.000 0.896 87 L HN 0.348 nan 8.230 nan 0.000 0.432 88 F N 0.184 120.057 119.950 -0.127 0.000 2.095 88 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 88 F C 2.311 177.997 175.800 -0.189 0.000 1.104 88 F CA 1.899 59.809 58.000 -0.150 0.000 1.232 88 F CB -0.412 38.509 39.000 -0.132 0.000 0.987 88 F HN 0.166 nan 8.300 nan 0.000 0.475 89 A N 0.069 122.941 122.820 0.088 0.000 1.883 89 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 89 A C 2.041 179.482 177.584 -0.240 0.000 1.186 89 A CA 2.056 54.051 52.037 -0.070 0.000 0.624 89 A CB -0.956 17.989 19.000 -0.092 0.000 0.822 89 A HN 0.571 nan 8.150 nan 0.000 0.444 90 E N -0.275 119.815 120.200 -0.182 0.000 2.106 90 E HA -0.073 4.275 4.350 -0.002 0.000 0.192 90 E C 1.902 178.386 176.600 -0.193 0.000 0.984 90 E CA 1.229 57.553 56.400 -0.128 0.000 0.806 90 E CB -0.084 29.622 29.700 0.010 0.000 0.750 90 E HN 0.512 nan 8.360 nan 0.000 0.458 91 S N -0.346 115.157 115.700 -0.328 0.000 2.603 91 S HA 0.123 4.592 4.470 -0.002 0.000 0.220 91 S C 1.051 175.321 174.600 -0.551 0.000 0.967 91 S CA 0.464 58.320 58.200 -0.573 0.000 0.920 91 S CB 0.550 63.256 63.200 -0.823 0.000 0.773 91 S HN 0.275 nan 8.310 nan 0.000 0.529 92 A N 0.819 123.307 122.820 -0.553 0.000 2.610 92 A HA 0.427 4.746 4.320 -0.002 0.000 0.291 92 A C 0.300 177.652 177.584 -0.388 0.000 1.116 92 A CA -0.323 51.475 52.037 -0.399 0.000 0.963 92 A CB 0.426 19.117 19.000 -0.514 0.000 1.220 92 A HN 0.233 nan 8.150 nan 0.000 0.530 93 T N 0.291 114.437 114.554 -0.682 0.000 2.829 93 T HA 0.710 5.059 4.350 -0.002 0.000 0.280 93 T C -1.123 173.095 174.700 -0.802 0.000 0.999 93 T CA 0.012 61.794 62.100 -0.529 0.000 0.983 93 T CB 0.861 69.397 68.868 -0.553 0.000 0.968 93 T HN 0.161 nan 8.240 nan 0.000 0.446 94 F N 1.197 121.257 119.950 0.183 0.000 2.588 94 F HA 0.532 5.058 4.527 -0.002 0.000 0.310 94 F C 0.204 176.234 175.800 0.384 0.000 1.082 94 F CA -1.210 56.956 58.000 0.276 0.000 0.929 94 F CB 1.942 41.094 39.000 0.253 0.000 1.254 94 F HN 0.252 nan 8.300 nan 0.000 0.455 95 K N 2.974 123.683 120.400 0.515 0.000 2.201 95 K HA 0.457 4.775 4.320 -0.002 0.000 0.278 95 K C -0.832 175.907 176.600 0.231 0.000 1.027 95 K CA -0.547 55.930 56.287 0.318 0.000 0.909 95 K CB 0.708 33.324 32.500 0.192 0.000 1.062 95 K HN 0.502 nan 8.250 nan 0.000 0.465 96 I N 6.311 126.957 120.570 0.127 0.000 2.379 96 I HA 0.055 4.224 4.170 -0.002 0.000 0.290 96 I C 0.379 176.492 176.117 -0.005 0.000 1.063 96 I CA -0.185 61.123 61.300 0.013 0.000 1.351 96 I CB 0.324 38.329 38.000 0.008 0.000 1.410 96 I HN 0.391 nan 8.210 nan 0.000 0.505 97 V N 5.930 125.844 119.914 -0.000 0.000 3.046 97 V HA 0.706 4.825 4.120 -0.002 0.000 0.316 97 V C -2.718 173.377 176.094 0.001 0.000 1.104 97 V CA -2.677 59.641 62.300 0.030 0.000 1.006 97 V CB 1.715 33.611 31.823 0.122 0.000 1.058 97 V HN 0.411 nan 8.190 nan 0.000 0.440 98 P HA 0.211 nan 4.420 nan 0.000 0.266 98 P C 0.396 177.681 177.300 -0.025 0.000 1.195 98 P CA 0.801 63.899 63.100 -0.003 0.000 0.768 98 P CB 0.247 31.945 31.700 -0.003 0.000 0.838 99 G N 2.654 111.445 108.800 -0.015 0.000 2.321 99 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.237 99 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.237 99 G C 1.073 175.869 174.900 -0.173 0.000 1.282 99 G CA -0.342 44.713 45.100 -0.075 0.000 0.886 99 G HN 0.528 nan 8.290 nan 0.000 0.528 100 L N 2.084 123.158 121.223 -0.248 0.000 2.131 100 L HA -0.120 4.218 4.340 -0.002 0.000 0.210 100 L C 2.970 179.649 176.870 -0.319 0.000 1.092 100 L CA 1.514 56.177 54.840 -0.295 0.000 0.759 100 L CB -0.228 41.596 42.059 -0.393 0.000 0.903 100 L HN 0.655 nan 8.230 nan 0.000 0.435 101 A N -1.891 120.654 122.820 -0.459 0.000 2.147 101 A HA -0.014 4.304 4.320 -0.002 0.000 0.211 101 A C 0.370 177.645 177.584 -0.516 0.000 1.160 101 A CA 0.453 52.151 52.037 -0.565 0.000 0.781 101 A CB 0.137 18.569 19.000 -0.946 0.000 0.842 101 A HN 0.354 nan 8.150 nan 0.000 0.475 102 D N -1.699 118.448 120.400 -0.421 0.000 2.614 102 D HA 0.143 4.782 4.640 -0.002 0.000 0.203 102 D C -2.797 173.492 176.300 -0.018 0.000 1.312 102 D CA -0.926 52.967 54.000 -0.178 0.000 0.889 102 D CB 1.640 42.354 40.800 -0.144 0.000 1.615 102 D HN -0.087 nan 8.370 nan 0.000 0.567 103 P HA -0.050 nan 4.420 nan 0.000 0.237 103 P C 1.060 178.403 177.300 0.073 0.000 1.178 103 P CA 0.445 63.557 63.100 0.021 0.000 0.766 103 P CB 0.169 31.870 31.700 0.002 0.000 0.876 104 S N -2.626 113.155 115.700 0.135 0.000 2.522 104 S HA -0.037 4.432 4.470 -0.002 0.000 0.227 104 S C 0.988 175.643 174.600 0.091 0.000 0.986 104 S CA -0.030 58.232 58.200 0.103 0.000 0.929 104 S CB -0.987 62.264 63.200 0.085 0.000 0.769 104 S HN 0.107 nan 8.310 nan 0.000 0.529 105 Y N 1.409 121.718 120.300 0.015 0.000 2.613 105 Y HA 0.662 5.211 4.550 -0.002 0.000 0.359 105 Y C 0.514 176.408 175.900 -0.011 0.000 1.289 105 Y CA -1.546 56.575 58.100 0.036 0.000 1.460 105 Y CB 0.544 39.035 38.460 0.051 0.000 1.622 105 Y HN 0.205 nan 8.280 nan 0.000 0.631 106 I N -1.984 118.690 120.570 0.174 0.000 2.828 106 I HA 0.744 4.912 4.170 -0.002 0.000 0.302 106 I C -1.103 174.972 176.117 -0.069 0.000 1.101 106 I CA -0.499 60.789 61.300 -0.020 0.000 1.031 106 I CB 2.455 40.357 38.000 -0.164 0.000 1.231 106 I HN 0.265 nan 8.210 nan 0.000 0.427 107 S N 2.698 118.312 115.700 -0.144 0.000 2.632 107 S HA 0.701 5.169 4.470 -0.002 0.000 0.289 107 S C -1.186 173.333 174.600 -0.136 0.000 1.115 107 S CA -0.407 57.766 58.200 -0.045 0.000 0.889 107 S CB 1.569 64.805 63.200 0.059 0.000 1.116 107 S HN 0.471 nan 8.310 nan 0.000 0.486 108 F N 1.924 122.013 119.950 0.231 0.000 2.382 108 F HA 0.430 4.955 4.527 -0.002 0.000 0.361 108 F C 0.404 176.343 175.800 0.231 0.000 1.109 108 F CA -0.492 57.582 58.000 0.122 0.000 1.031 108 F CB 1.285 40.139 39.000 -0.243 0.000 1.234 108 F HN 0.431 nan 8.300 nan 0.000 0.445 109 Q N 2.164 122.159 119.800 0.325 0.000 2.243 109 Q HA 0.362 4.701 4.340 -0.002 0.000 0.252 109 Q C 0.037 176.163 176.000 0.210 0.000 0.909 109 Q CA -0.489 55.250 55.803 -0.107 0.000 0.922 109 Q CB 1.596 30.236 28.738 -0.164 0.000 1.215 109 Q HN 0.636 nan 8.270 nan 0.000 0.427 110 S N 2.680 118.443 115.700 0.107 0.000 2.564 110 S HA -0.017 4.452 4.470 -0.002 0.000 0.278 110 S C 0.518 175.154 174.600 0.060 0.000 1.333 110 S CA -0.265 58.018 58.200 0.137 0.000 1.048 110 S CB 0.436 63.707 63.200 0.117 0.000 0.900 110 S HN 0.751 nan 8.310 nan 0.000 0.505 111 Y N 4.853 125.061 120.300 -0.154 0.000 2.163 111 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 111 Y C 2.091 177.911 175.900 -0.133 0.000 1.136 111 Y CA 2.464 60.476 58.100 -0.147 0.000 1.147 111 Y CB -0.269 38.011 38.460 -0.300 0.000 0.987 111 Y HN 0.879 nan 8.280 nan 0.000 0.509 112 N N -1.096 117.574 118.700 -0.050 0.000 2.424 112 N HA -0.052 4.687 4.740 -0.002 0.000 0.178 112 N C -0.610 174.609 175.510 -0.485 0.000 1.060 112 N CA 0.534 53.441 53.050 -0.239 0.000 0.901 112 N CB -0.618 37.818 38.487 -0.086 0.000 0.979 112 N HN 0.280 nan 8.380 nan 0.000 0.451 113 F N 0.793 120.709 119.950 -0.056 0.000 2.550 113 F HA 0.438 4.964 4.527 -0.002 0.000 0.348 113 F C -1.807 173.924 175.800 -0.114 0.000 1.219 113 F CA -2.026 55.936 58.000 -0.063 0.000 1.203 113 F CB 2.116 41.096 39.000 -0.034 0.000 1.436 113 F HN -0.131 nan 8.300 nan 0.000 0.541 114 P HA -0.041 nan 4.420 nan 0.000 0.242 114 P C 1.320 178.560 177.300 -0.100 0.000 1.197 114 P CA 0.851 63.897 63.100 -0.090 0.000 0.765 114 P CB -0.166 31.479 31.700 -0.091 0.000 0.936 115 T N -4.219 110.321 114.554 -0.024 0.000 3.086 115 T HA 0.213 4.561 4.350 -0.002 0.000 0.250 115 T C 0.807 175.531 174.700 0.040 0.000 1.074 115 T CA -0.189 61.934 62.100 0.038 0.000 0.988 115 T CB -0.027 68.883 68.868 0.071 0.000 0.988 115 T HN 0.005 nan 8.240 nan 0.000 0.530 116 R N 0.049 120.499 120.500 -0.082 0.000 2.664 116 R HA 0.664 5.003 4.340 -0.002 0.000 0.286 116 R C -1.491 174.665 176.300 -0.241 0.000 0.967 116 R CA -0.749 55.328 56.100 -0.037 0.000 0.933 116 R CB 1.353 31.633 30.300 -0.033 0.000 1.146 116 R HN 0.282 nan 8.270 nan 0.000 0.468 117 Y N 0.470 120.826 120.300 0.093 0.000 2.545 117 Y HA 0.399 4.948 4.550 -0.002 0.000 0.348 117 Y C 0.343 176.317 175.900 0.124 0.000 1.002 117 Y CA -1.035 57.151 58.100 0.144 0.000 1.039 117 Y CB 1.572 40.102 38.460 0.116 0.000 1.271 117 Y HN 0.306 nan 8.280 nan 0.000 0.467 118 I N 3.802 124.540 120.570 0.280 0.000 2.598 118 I HA 0.142 4.311 4.170 -0.002 0.000 0.284 118 I C -0.330 175.972 176.117 0.309 0.000 1.140 118 I CA 0.269 61.648 61.300 0.131 0.000 1.420 118 I CB 0.264 38.166 38.000 -0.164 0.000 1.387 118 I HN 0.608 nan 8.210 nan 0.000 0.553 119 R N 4.023 124.674 120.500 0.251 0.000 2.740 119 R HA 0.487 4.825 4.340 -0.002 0.000 0.273 119 R C -1.014 175.461 176.300 0.292 0.000 0.998 119 R CA -1.066 55.203 56.100 0.282 0.000 0.900 119 R CB 0.644 31.023 30.300 0.132 0.000 1.223 119 R HN 0.626 nan 8.270 nan 0.000 0.466 120 H N -0.627 118.604 119.070 0.269 0.000 2.548 120 H HA 0.395 4.949 4.556 -0.002 0.000 0.331 120 H C -1.377 174.044 175.328 0.155 0.000 1.093 120 H CA -0.759 55.408 56.048 0.198 0.000 1.367 120 H CB 1.042 30.898 29.762 0.157 0.000 1.455 120 H HN 0.690 nan 8.280 nan 0.000 0.519 121 Y N 5.607 125.948 120.300 0.069 0.000 2.587 121 Y HA 0.197 4.746 4.550 -0.001 0.000 0.328 121 Y C -0.236 175.694 175.900 0.051 0.000 0.980 121 Y CA -0.489 57.611 58.100 0.001 0.000 1.272 121 Y CB -0.360 38.113 38.460 0.022 0.000 1.094 121 Y HN 1.036 nan 8.280 nan 0.000 0.503 122 N N 1.955 120.591 118.700 -0.107 0.000 1.222 122 N HA -0.411 4.328 4.740 -0.002 0.000 0.134 122 N C 0.471 175.941 175.510 -0.066 0.000 0.787 122 N CA 2.306 55.283 53.050 -0.122 0.000 0.929 122 N CB -1.025 37.437 38.487 -0.043 0.000 1.170 122 N HN 0.720 nan 8.380 nan 0.000 0.541 123 Y N 1.305 121.643 120.300 0.063 0.000 2.523 123 Y HA 0.370 4.919 4.550 -0.002 0.000 0.279 123 Y C 1.074 177.048 175.900 0.122 0.000 1.139 123 Y CA 0.077 58.207 58.100 0.049 0.000 1.296 123 Y CB 0.223 38.694 38.460 0.019 0.000 1.045 123 Y HN 0.162 nan 8.280 nan 0.000 0.538 124 L N 1.196 122.603 121.223 0.306 0.000 2.371 124 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 124 L C -0.245 176.769 176.870 0.240 0.000 1.124 124 L CA -0.280 54.708 54.840 0.247 0.000 0.816 124 L CB 0.901 43.095 42.059 0.225 0.000 1.129 124 L HN 0.009 nan 8.230 nan 0.000 0.448 125 L N 3.876 125.206 121.223 0.180 0.000 2.275 125 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 125 L C -0.021 176.912 176.870 0.106 0.000 1.046 125 L CA -0.269 54.661 54.840 0.149 0.000 0.805 125 L CB 1.266 43.367 42.059 0.070 0.000 1.193 125 L HN 0.694 nan 8.230 nan 0.000 0.426 126 R N 2.872 123.437 120.500 0.108 0.000 2.888 126 R HA 0.596 4.935 4.340 -0.002 0.000 0.264 126 R C -1.498 174.848 176.300 0.076 0.000 1.045 126 R CA -1.038 55.106 56.100 0.074 0.000 0.962 126 R CB 2.530 32.854 30.300 0.040 0.000 1.210 126 R HN 0.316 nan 8.270 nan 0.000 0.479 127 L N 1.810 123.072 121.223 0.065 0.000 2.324 127 L HA 0.417 4.756 4.340 -0.002 0.000 0.274 127 L C -1.536 175.321 176.870 -0.023 0.000 1.012 127 L CA -0.115 54.750 54.840 0.042 0.000 0.859 127 L CB 0.970 43.018 42.059 -0.019 0.000 1.224 127 L HN 0.467 nan 8.230 nan 0.000 0.429 128 D N 2.897 123.303 120.400 0.009 0.000 2.419 128 D HA 0.341 4.980 4.640 -0.002 0.000 0.234 128 D C -0.582 175.732 176.300 0.024 0.000 1.014 128 D CA -0.492 53.479 54.000 -0.048 0.000 0.919 128 D CB 1.753 42.552 40.800 -0.002 0.000 1.366 128 D HN 0.445 nan 8.370 nan 0.000 0.490 129 E N 0.363 120.544 120.200 -0.031 0.000 2.390 129 E HA 0.221 4.570 4.350 -0.002 0.000 0.261 129 E C -0.218 176.410 176.600 0.047 0.000 1.076 129 E CA -0.190 56.235 56.400 0.041 0.000 0.905 129 E CB 1.022 30.716 29.700 -0.010 0.000 0.984 129 E HN 0.210 nan 8.360 nan 0.000 0.427 130 I N 3.362 123.965 120.570 0.055 0.000 2.411 130 I HA 0.086 4.255 4.170 -0.002 0.000 0.284 130 I C 0.575 176.664 176.117 -0.046 0.000 1.012 130 I CA -0.126 61.160 61.300 -0.024 0.000 1.119 130 I CB 1.268 39.192 38.000 -0.126 0.000 1.261 130 I HN 0.397 nan 8.210 nan 0.000 0.448 131 V N 4.206 124.092 119.914 -0.046 0.000 2.911 131 V HA 0.043 4.162 4.120 -0.002 0.000 0.237 131 V C 1.139 177.199 176.094 -0.056 0.000 1.156 131 V CA 0.971 63.245 62.300 -0.042 0.000 1.180 131 V CB 0.793 32.600 31.823 -0.027 0.000 0.932 131 V HN 0.815 nan 8.190 nan 0.000 0.483 132 T N -2.355 112.162 114.554 -0.062 0.000 2.923 132 T HA 0.352 4.701 4.350 -0.002 0.000 0.281 132 T C 0.839 175.486 174.700 -0.088 0.000 0.995 132 T CA 0.140 62.201 62.100 -0.065 0.000 0.985 132 T CB 2.071 70.905 68.868 -0.056 0.000 1.114 132 T HN 0.130 nan 8.240 nan 0.000 0.548 133 E N 0.106 120.256 120.200 -0.083 0.000 2.085 133 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 133 E C 1.817 178.352 176.600 -0.109 0.000 0.994 133 E CA 1.423 57.764 56.400 -0.099 0.000 0.801 133 E CB -0.762 28.891 29.700 -0.078 0.000 0.743 133 E HN 0.687 nan 8.360 nan 0.000 0.453 134 L N 0.446 121.614 121.223 -0.090 0.000 2.093 134 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 134 L C 1.959 178.753 176.870 -0.127 0.000 1.085 134 L CA 1.193 55.977 54.840 -0.094 0.000 0.755 134 L CB -0.459 41.554 42.059 -0.078 0.000 0.904 134 L HN 0.149 nan 8.230 nan 0.000 0.435 135 D N 0.264 120.593 120.400 -0.118 0.000 2.104 135 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 135 D C 2.313 178.514 176.300 -0.165 0.000 0.994 135 D CA 1.233 55.159 54.000 -0.123 0.000 0.830 135 D CB -0.148 40.600 40.800 -0.087 0.000 0.959 135 D HN 0.253 nan 8.370 nan 0.000 0.452 136 R N 0.359 120.747 120.500 -0.187 0.000 2.081 136 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 136 R C 2.409 178.528 176.300 -0.303 0.000 1.131 136 R CA 0.978 56.925 56.100 -0.256 0.000 0.960 136 R CB -0.195 29.950 30.300 -0.259 0.000 0.856 136 R HN 0.381 nan 8.270 nan 0.000 0.436 137 Q N 0.312 119.956 119.800 -0.260 0.000 2.124 137 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 137 Q C 1.308 177.191 176.000 -0.196 0.000 0.977 137 Q CA 1.154 56.814 55.803 -0.240 0.000 0.850 137 Q CB -0.001 28.713 28.738 -0.040 0.000 0.901 137 Q HN 0.299 nan 8.270 nan 0.000 0.429 138 D N 0.273 120.539 120.400 -0.224 0.000 2.264 138 D HA -0.069 4.570 4.640 -0.002 0.000 0.208 138 D C 1.007 177.172 176.300 -0.225 0.000 0.966 138 D CA 0.909 54.682 54.000 -0.379 0.000 0.864 138 D CB 0.092 40.591 40.800 -0.503 0.000 0.933 138 D HN 0.237 nan 8.370 nan 0.000 0.499 139 A N -0.326 122.378 122.820 -0.193 0.000 2.387 139 A HA 0.208 4.527 4.320 -0.002 0.000 0.234 139 A C 0.636 178.130 177.584 -0.150 0.000 1.253 139 A CA -0.033 51.984 52.037 -0.034 0.000 0.894 139 A CB 0.283 19.249 19.000 -0.057 0.000 0.963 139 A HN -0.016 nan 8.150 nan 0.000 0.508 140 T N 0.167 114.435 114.554 -0.477 0.000 2.823 140 T HA 0.672 5.021 4.350 -0.002 0.000 0.279 140 T C -1.047 173.282 174.700 -0.618 0.000 0.998 140 T CA 0.036 61.890 62.100 -0.410 0.000 0.994 140 T CB 0.761 69.295 68.868 -0.558 0.000 0.960 140 T HN 0.154 nan 8.240 nan 0.000 0.448 141 F N 1.098 121.165 119.950 0.195 0.000 2.613 141 F HA 0.568 5.094 4.527 -0.001 0.000 0.314 141 F C 0.176 176.246 175.800 0.450 0.000 1.075 141 F CA -1.249 56.950 58.000 0.332 0.000 0.945 141 F CB 2.009 41.213 39.000 0.339 0.000 1.310 141 F HN 0.262 nan 8.300 nan 0.000 0.467 142 K N 2.385 123.162 120.400 0.629 0.000 2.185 142 K HA 0.603 4.922 4.320 -0.002 0.000 0.269 142 K C -1.024 175.815 176.600 0.398 0.000 0.987 142 K CA -0.387 56.136 56.287 0.395 0.000 0.865 142 K CB 0.834 33.496 32.500 0.270 0.000 1.090 142 K HN 0.611 nan 8.250 nan 0.000 0.450 143 I N 5.492 126.244 120.570 0.303 0.000 2.416 143 I HA 0.126 4.295 4.170 -0.002 0.000 0.288 143 I C -0.034 176.177 176.117 0.158 0.000 1.051 143 I CA -0.555 60.927 61.300 0.303 0.000 1.375 143 I CB 0.768 38.936 38.000 0.281 0.000 1.407 143 I HN 0.422 nan 8.210 nan 0.000 0.516 144 I N 6.182 126.821 120.570 0.114 0.000 2.330 144 I HA 0.193 4.362 4.170 -0.002 0.000 0.286 144 I C 0.661 176.791 176.117 0.021 0.000 1.025 144 I CA -0.065 61.283 61.300 0.080 0.000 1.197 144 I CB 0.871 38.945 38.000 0.123 0.000 1.358 144 I HN 0.599 nan 8.210 nan 0.000 0.467 145 S N 0.000 115.717 115.700 0.028 0.000 2.498 145 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 145 S CA 0.000 58.212 58.200 0.020 0.000 1.107 145 S CB 0.000 63.223 63.200 0.039 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517