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 3fa6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKVSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI DTMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.395 177.300 0.159 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.738 31.700 0.063 0.000 0.726 2 N N 1.990 120.769 118.700 0.132 0.000 2.524 2 N HA 0.279 5.022 4.740 0.005 0.000 0.261 2 N C -0.078 175.604 175.510 0.286 0.000 0.998 2 N CA -0.601 52.579 53.050 0.217 0.000 0.915 2 N CB 0.524 39.085 38.487 0.123 0.000 1.187 2 N HN 0.193 nan 8.380 nan 0.000 0.507 3 F N 0.505 120.631 119.950 0.294 0.000 2.771 3 F HA 0.129 4.659 4.527 0.006 0.000 0.299 3 F C 1.270 177.351 175.800 0.469 0.000 1.177 3 F CA 0.185 58.422 58.000 0.395 0.000 1.450 3 F CB -0.006 39.251 39.000 0.430 0.000 1.114 3 F HN 0.228 nan 8.300 nan 0.000 0.587 4 S N 0.190 116.148 115.700 0.431 0.000 2.560 4 S HA 0.502 4.975 4.470 0.005 0.000 0.284 4 S C 0.599 175.339 174.600 0.233 0.000 1.327 4 S CA 0.337 58.715 58.200 0.296 0.000 1.055 4 S CB 0.566 63.847 63.200 0.135 0.000 0.868 4 S HN 0.533 nan 8.310 nan 0.000 0.506 5 G N 2.487 111.374 108.800 0.146 0.000 2.352 5 G HA2 0.112 4.075 3.960 0.005 0.000 0.302 5 G HA3 0.112 4.075 3.960 0.005 0.000 0.302 5 G C -1.999 172.774 174.900 -0.212 0.000 1.370 5 G CA -1.060 43.921 45.100 -0.198 0.000 0.918 5 G HN 0.555 nan 8.290 nan 0.000 0.610 6 N N -0.019 118.481 118.700 -0.334 0.000 2.425 6 N HA 0.470 5.213 4.740 0.005 0.000 0.268 6 N C -1.270 174.063 175.510 -0.295 0.000 0.991 6 N CA -0.057 52.888 53.050 -0.175 0.000 0.931 6 N CB 1.513 39.951 38.487 -0.080 0.000 1.130 6 N HN 0.443 nan 8.380 nan 0.000 0.493 7 W N 2.058 123.357 121.300 -0.002 0.000 2.573 7 W HA 0.351 5.003 4.660 -0.012 0.000 0.326 7 W C 0.320 176.946 176.519 0.179 0.000 1.049 7 W CA -0.861 56.510 57.345 0.044 0.000 1.220 7 W CB 1.350 30.732 29.460 -0.130 0.000 1.373 7 W HN 0.280 nan 8.180 nan 0.000 0.507 8 K N 3.349 124.039 120.400 0.483 0.000 2.324 8 K HA 0.676 4.999 4.320 0.005 0.000 0.253 8 K C -0.911 175.897 176.600 0.346 0.000 0.932 8 K CA -0.852 55.658 56.287 0.372 0.000 0.799 8 K CB 2.466 35.066 32.500 0.168 0.000 1.154 8 K HN 0.627 nan 8.250 nan 0.000 0.425 9 I N 4.897 125.554 120.570 0.146 0.000 2.588 9 I HA 0.043 4.216 4.170 0.005 0.000 0.283 9 I C 0.722 176.729 176.117 -0.182 0.000 1.119 9 I CA -0.384 60.711 61.300 -0.341 0.000 1.419 9 I CB 0.605 38.310 38.000 -0.491 0.000 1.394 9 I HN 0.915 nan 8.210 nan 0.000 0.562 10 I N 3.954 124.394 120.570 -0.217 0.000 4.288 10 I HA 0.437 4.610 4.170 0.005 0.000 0.331 10 I C 0.445 176.486 176.117 -0.126 0.000 1.322 10 I CA -0.318 60.917 61.300 -0.109 0.000 1.149 10 I CB 0.263 38.241 38.000 -0.037 0.000 1.112 10 I HN 0.507 nan 8.210 nan 0.000 0.403 11 R N 0.668 121.049 120.500 -0.198 0.000 2.629 11 R HA 0.636 4.979 4.340 0.005 0.000 0.266 11 R C -1.620 174.571 176.300 -0.181 0.000 1.051 11 R CA -0.356 55.660 56.100 -0.141 0.000 0.895 11 R CB 2.238 32.485 30.300 -0.089 0.000 1.246 11 R HN 0.155 nan 8.270 nan 0.000 0.459 12 S N 1.477 117.110 115.700 -0.112 0.000 2.533 12 S HA 0.520 4.993 4.470 0.005 0.000 0.271 12 S C -1.869 172.716 174.600 -0.025 0.000 1.143 12 S CA -0.669 57.475 58.200 -0.092 0.000 0.891 12 S CB 1.688 64.822 63.200 -0.110 0.000 1.105 12 S HN 0.531 nan 8.310 nan 0.000 0.468 13 E N 2.361 122.567 120.200 0.010 0.000 2.292 13 E HA 0.403 4.756 4.350 0.005 0.000 0.272 13 E C -0.561 176.084 176.600 0.074 0.000 0.881 13 E CA -0.561 55.860 56.400 0.035 0.000 0.754 13 E CB 1.576 31.290 29.700 0.024 0.000 1.201 13 E HN 0.767 nan 8.360 nan 0.000 0.425 14 N N 0.805 119.551 118.700 0.078 0.000 2.850 14 N HA -0.219 4.524 4.740 0.005 0.000 0.249 14 N C 0.412 175.996 175.510 0.123 0.000 1.060 14 N CA 0.532 53.628 53.050 0.077 0.000 0.825 14 N CB -1.436 37.086 38.487 0.058 0.000 1.132 14 N HN 0.509 nan 8.380 nan 0.000 0.564 15 F N 1.483 121.432 119.950 -0.000 0.000 2.084 15 F HA -0.017 4.516 4.527 0.011 0.000 0.296 15 F C 2.306 178.108 175.800 0.004 0.000 1.111 15 F CA 2.313 60.315 58.000 0.003 0.000 1.224 15 F CB -0.282 38.719 39.000 0.002 0.000 0.991 15 F HN 0.284 nan 8.300 nan 0.000 0.471 16 E N -0.196 119.948 120.200 -0.093 0.000 2.110 16 E HA -0.287 4.066 4.350 0.005 0.000 0.193 16 E C 2.116 178.620 176.600 -0.160 0.000 0.988 16 E CA 1.340 57.620 56.400 -0.200 0.000 0.804 16 E CB -0.213 29.449 29.700 -0.064 0.000 0.745 16 E HN 0.451 nan 8.360 nan 0.000 0.458 17 E N 0.393 120.547 120.200 -0.077 0.000 2.077 17 E HA -0.196 4.157 4.350 0.005 0.000 0.193 17 E C 1.959 178.514 176.600 -0.074 0.000 0.989 17 E CA 0.938 57.304 56.400 -0.056 0.000 0.800 17 E CB -0.327 29.362 29.700 -0.018 0.000 0.746 17 E HN 0.311 nan 8.360 nan 0.000 0.452 18 L N 0.170 121.341 121.223 -0.085 0.000 2.012 18 L HA -0.140 4.203 4.340 0.005 0.000 0.210 18 L C 2.105 178.896 176.870 -0.132 0.000 1.073 18 L CA 1.745 56.536 54.840 -0.081 0.000 0.748 18 L CB -0.487 41.545 42.059 -0.045 0.000 0.891 18 L HN 0.268 nan 8.230 nan 0.000 0.431 19 L N -0.623 120.454 121.223 -0.243 0.000 2.083 19 L HA -0.228 4.115 4.340 0.005 0.000 0.209 19 L C 2.638 179.429 176.870 -0.131 0.000 1.083 19 L CA 1.667 56.376 54.840 -0.219 0.000 0.752 19 L CB -0.759 41.109 42.059 -0.319 0.000 0.899 19 L HN 0.341 nan 8.230 nan 0.000 0.433 20 K N 0.687 121.017 120.400 -0.117 0.000 2.026 20 K HA -0.166 4.157 4.320 0.005 0.000 0.208 20 K C 1.948 178.515 176.600 -0.056 0.000 1.048 20 K CA 1.902 58.144 56.287 -0.075 0.000 0.929 20 K CB -0.030 32.433 32.500 -0.062 0.000 0.713 20 K HN 0.306 nan 8.250 nan 0.000 0.439 21 V N -0.968 118.915 119.914 -0.052 0.000 3.217 21 V HA -0.013 4.110 4.120 0.005 0.000 0.264 21 V C 1.671 177.744 176.094 -0.035 0.000 1.135 21 V CA 1.004 63.282 62.300 -0.037 0.000 1.142 21 V CB -0.395 31.411 31.823 -0.028 0.000 0.754 21 V HN 0.195 nan 8.190 nan 0.000 0.484 22 L N 1.246 122.443 121.223 -0.044 0.000 2.599 22 L HA 0.426 4.769 4.340 0.005 0.000 0.230 22 L C 1.925 178.774 176.870 -0.036 0.000 1.141 22 L CA 0.867 55.685 54.840 -0.038 0.000 0.877 22 L CB -0.309 41.724 42.059 -0.042 0.000 1.009 22 L HN 0.636 nan 8.230 nan 0.000 0.447 23 G N -0.240 108.537 108.800 -0.039 0.000 2.141 23 G HA2 -0.233 3.730 3.960 0.005 0.000 0.231 23 G HA3 -0.233 3.730 3.960 0.005 0.000 0.231 23 G C 0.216 175.095 174.900 -0.035 0.000 0.984 23 G CA -0.057 45.024 45.100 -0.033 0.000 0.660 23 G HN 0.061 nan 8.290 nan 0.000 0.525 24 V N 1.951 121.837 119.914 -0.048 0.000 2.585 24 V HA 0.341 4.464 4.120 0.005 0.000 0.296 24 V C 1.014 177.082 176.094 -0.043 0.000 1.035 24 V CA -0.008 62.263 62.300 -0.048 0.000 1.084 24 V CB 0.542 32.324 31.823 -0.070 0.000 0.953 24 V HN 0.756 nan 8.190 nan 0.000 0.483 25 N N 4.212 122.893 118.700 -0.031 0.000 2.444 25 N HA 0.101 4.844 4.740 0.005 0.000 0.255 25 N C 0.740 176.234 175.510 -0.027 0.000 1.255 25 N CA -0.018 53.016 53.050 -0.026 0.000 0.933 25 N CB 1.205 39.681 38.487 -0.018 0.000 1.143 25 N HN 0.249 nan 8.380 nan 0.000 0.453 26 V N 1.682 121.582 119.914 -0.023 0.000 2.392 26 V HA -0.248 3.875 4.120 0.005 0.000 0.249 26 V C 1.907 177.991 176.094 -0.016 0.000 1.059 26 V CA 1.818 64.105 62.300 -0.022 0.000 1.051 26 V CB -0.694 31.119 31.823 -0.017 0.000 0.658 26 V HN 0.769 nan 8.190 nan 0.000 0.455 27 M N -0.914 118.679 119.600 -0.011 0.000 2.117 27 M HA -0.146 4.337 4.480 0.005 0.000 0.262 27 M C 2.090 178.387 176.300 -0.005 0.000 1.065 27 M CA 1.961 57.257 55.300 -0.006 0.000 1.114 27 M CB -0.394 32.204 32.600 -0.004 0.000 1.361 27 M HN 0.310 nan 8.290 nan 0.000 0.408 28 L N -0.767 120.450 121.223 -0.010 0.000 2.156 28 L HA -0.127 4.216 4.340 0.005 0.000 0.208 28 L C 2.623 179.484 176.870 -0.015 0.000 1.095 28 L CA 0.872 55.707 54.840 -0.009 0.000 0.770 28 L CB -0.529 41.522 42.059 -0.012 0.000 0.914 28 L HN 0.258 nan 8.230 nan 0.000 0.439 29 R N 0.014 120.495 120.500 -0.032 0.000 2.081 29 R HA -0.118 4.225 4.340 0.005 0.000 0.235 29 R C 2.259 178.548 176.300 -0.018 0.000 1.131 29 R CA 0.918 56.986 56.100 -0.053 0.000 0.960 29 R CB -0.180 30.078 30.300 -0.069 0.000 0.856 29 R HN 0.182 nan 8.270 nan 0.000 0.436 30 K N 0.836 121.234 120.400 -0.004 0.000 2.097 30 K HA -0.070 4.253 4.320 0.005 0.000 0.206 30 K C 2.061 178.679 176.600 0.029 0.000 1.049 30 K CA 1.121 57.416 56.287 0.014 0.000 0.933 30 K CB -0.301 32.204 32.500 0.009 0.000 0.717 30 K HN 0.230 nan 8.250 nan 0.000 0.442 31 I N 0.858 121.443 120.570 0.025 0.000 2.252 31 I HA -0.259 3.914 4.170 0.005 0.000 0.245 31 I C 2.380 178.532 176.117 0.059 0.000 1.102 31 I CA 1.207 62.528 61.300 0.035 0.000 1.385 31 I CB -0.331 37.684 38.000 0.026 0.000 1.064 31 I HN 0.035 nan 8.210 nan 0.000 0.414 32 A N 0.216 123.074 122.820 0.064 0.000 1.873 32 A HA -0.146 4.177 4.320 0.005 0.000 0.215 32 A C 2.453 180.173 177.584 0.227 0.000 1.186 32 A CA 1.606 53.717 52.037 0.124 0.000 0.616 32 A CB -1.004 18.041 19.000 0.076 0.000 0.823 32 A HN 0.215 nan 8.150 nan 0.000 0.442 33 V N -0.167 119.857 119.914 0.184 0.000 2.332 33 V HA -0.277 3.846 4.120 0.005 0.000 0.248 33 V C 3.046 179.234 176.094 0.157 0.000 1.055 33 V CA 2.102 64.549 62.300 0.245 0.000 1.038 33 V CB -1.044 30.864 31.823 0.142 0.000 0.651 33 V HN 0.630 nan 8.190 nan 0.000 0.450 34 A N -0.438 122.441 122.820 0.097 0.000 1.898 34 A HA -0.031 4.292 4.320 0.005 0.000 0.216 34 A C 2.366 179.983 177.584 0.056 0.000 1.181 34 A CA 1.846 53.921 52.037 0.062 0.000 0.620 34 A CB -0.687 18.340 19.000 0.045 0.000 0.819 34 A HN 0.572 nan 8.150 nan 0.000 0.442 35 A N -0.871 121.990 122.820 0.067 0.000 1.968 35 A HA 0.373 4.696 4.320 0.005 0.000 0.217 35 A C 1.853 179.462 177.584 0.042 0.000 1.169 35 A CA 1.650 53.718 52.037 0.053 0.000 0.638 35 A CB -0.408 18.627 19.000 0.058 0.000 0.812 35 A HN 1.182 nan 8.150 nan 0.000 0.446 36 A N -1.057 121.796 122.820 0.054 0.000 2.631 36 A HA 0.510 4.833 4.320 0.005 0.000 0.294 36 A C 1.163 178.659 177.584 -0.146 0.000 1.156 36 A CA 0.487 52.508 52.037 -0.026 0.000 0.963 36 A CB 0.002 19.005 19.000 0.004 0.000 1.202 36 A HN 0.205 nan 8.150 nan 0.000 0.523 37 S N -0.154 115.507 115.700 -0.065 0.000 2.548 37 S HA 0.134 4.607 4.470 0.005 0.000 0.215 37 S C 0.690 175.242 174.600 -0.080 0.000 0.976 37 S CA 0.436 58.582 58.200 -0.090 0.000 0.908 37 S CB 0.063 63.254 63.200 -0.014 0.000 0.781 37 S HN 0.509 nan 8.310 nan 0.000 0.519 38 K N 2.267 122.640 120.400 -0.044 0.000 3.084 38 K HA 0.231 4.554 4.320 0.005 0.000 0.172 38 K C -3.004 173.610 176.600 0.023 0.000 1.078 38 K CA -1.374 54.904 56.287 -0.015 0.000 0.875 38 K CB 1.267 33.767 32.500 -0.001 0.000 1.064 38 K HN 0.097 nan 8.250 nan 0.000 0.597 39 P HA 0.089 nan 4.420 nan 0.000 0.276 39 P C -0.607 176.777 177.300 0.140 0.000 1.235 39 P CA -0.303 62.834 63.100 0.062 0.000 0.772 39 P CB 1.252 32.978 31.700 0.043 0.000 0.871 40 A N 3.600 126.468 122.820 0.081 0.000 2.362 40 A HA 0.443 4.766 4.320 0.005 0.000 0.276 40 A C -0.147 177.457 177.584 0.034 0.000 1.153 40 A CA -0.338 51.749 52.037 0.084 0.000 0.813 40 A CB 0.174 19.205 19.000 0.053 0.000 1.081 40 A HN 0.395 nan 8.150 nan 0.000 0.507 41 V N 3.398 123.328 119.914 0.026 0.000 2.407 41 V HA 0.388 4.511 4.120 0.005 0.000 0.291 41 V C -0.052 176.076 176.094 0.057 0.000 1.018 41 V CA -0.486 61.765 62.300 -0.082 0.000 0.842 41 V CB 1.411 32.998 31.823 -0.393 0.000 0.996 41 V HN 1.006 nan 8.190 nan 0.000 0.426 42 E N 5.059 125.276 120.200 0.027 0.000 2.171 42 E HA 0.690 5.043 4.350 0.005 0.000 0.271 42 E C -1.503 175.149 176.600 0.087 0.000 0.916 42 E CA -0.631 55.833 56.400 0.106 0.000 0.774 42 E CB 1.766 31.521 29.700 0.091 0.000 1.128 42 E HN 0.651 nan 8.360 nan 0.000 0.403 43 I N 3.719 124.426 120.570 0.229 0.000 2.465 43 I HA 0.350 4.524 4.170 0.005 0.000 0.291 43 I C -0.587 175.674 176.117 0.239 0.000 1.014 43 I CA -0.874 60.557 61.300 0.220 0.000 1.093 43 I CB 2.012 40.214 38.000 0.336 0.000 1.267 43 I HN 0.328 nan 8.210 nan 0.000 0.431 44 K N 5.805 126.335 120.400 0.217 0.000 2.425 44 K HA 0.383 4.707 4.320 0.005 0.000 0.259 44 K C -0.949 175.630 176.600 -0.036 0.000 0.978 44 K CA -0.591 55.772 56.287 0.127 0.000 0.883 44 K CB 2.128 34.715 32.500 0.145 0.000 1.110 44 K HN 0.497 nan 8.250 nan 0.000 0.436 45 Q N 2.809 122.535 119.800 -0.123 0.000 2.316 45 Q HA 0.207 4.550 4.340 0.005 0.000 0.264 45 Q C -1.111 174.714 176.000 -0.291 0.000 0.987 45 Q CA -0.487 55.033 55.803 -0.471 0.000 0.852 45 Q CB 1.291 29.759 28.738 -0.449 0.000 1.287 45 Q HN 0.515 nan 8.270 nan 0.000 0.448 46 E N 3.410 123.408 120.200 -0.337 0.000 2.675 46 E HA 0.312 4.665 4.350 0.005 0.000 0.236 46 E C 0.073 176.582 176.600 -0.151 0.000 1.059 46 E CA -0.042 56.254 56.400 -0.173 0.000 0.775 46 E CB 1.215 30.838 29.700 -0.128 0.000 1.356 46 E HN 1.038 nan 8.360 nan 0.000 0.403 47 G N 3.483 112.227 108.800 -0.094 0.000 2.596 47 G HA2 -0.366 3.597 3.960 0.005 0.000 0.304 47 G HA3 -0.366 3.597 3.960 0.005 0.000 0.304 47 G C 0.482 175.407 174.900 0.042 0.000 1.189 47 G CA 0.436 45.535 45.100 -0.001 0.000 0.986 47 G HN 0.549 nan 8.290 nan 0.000 0.548 48 D N 1.488 121.967 120.400 0.131 0.000 2.339 48 D HA 0.270 4.913 4.640 0.005 0.000 0.217 48 D C 0.865 177.258 176.300 0.156 0.000 1.050 48 D CA 0.908 55.085 54.000 0.294 0.000 0.856 48 D CB 0.125 41.114 40.800 0.314 0.000 0.922 48 D HN 0.314 nan 8.370 nan 0.000 0.518 49 T N 0.604 115.112 114.554 -0.077 0.000 2.767 49 T HA 0.407 4.760 4.350 0.005 0.000 0.288 49 T C -0.285 174.156 174.700 -0.431 0.000 0.963 49 T CA -0.292 61.713 62.100 -0.158 0.000 1.019 49 T CB 0.783 69.579 68.868 -0.121 0.000 0.923 49 T HN -0.202 nan 8.240 nan 0.000 0.468 50 F N 2.191 121.786 119.950 -0.591 0.000 2.546 50 F HA 0.549 5.078 4.527 0.003 0.000 0.320 50 F C -0.504 175.013 175.800 -0.472 0.000 1.076 50 F CA -1.212 56.396 58.000 -0.654 0.000 0.928 50 F CB 1.653 39.878 39.000 -1.292 0.000 1.189 50 F HN 0.519 nan 8.300 nan 0.000 0.465 51 Y N 4.059 124.250 120.300 -0.182 0.000 2.376 51 Y HA 0.779 5.333 4.550 0.005 0.000 0.340 51 Y C -1.508 174.372 175.900 -0.034 0.000 0.965 51 Y CA -1.374 56.658 58.100 -0.113 0.000 1.078 51 Y CB 1.098 39.507 38.460 -0.084 0.000 1.193 51 Y HN 0.461 nan 8.280 nan 0.000 0.452 52 I N 6.582 126.767 120.570 -0.642 0.000 2.498 52 I HA 0.406 4.579 4.170 0.005 0.000 0.290 52 I C -1.110 174.548 176.117 -0.765 0.000 1.032 52 I CA -1.022 59.949 61.300 -0.548 0.000 1.073 52 I CB 2.168 39.999 38.000 -0.281 0.000 1.251 52 I HN 0.545 nan 8.210 nan 0.000 0.426 53 K N 5.886 125.920 120.400 -0.609 0.000 2.358 53 K HA 0.669 4.992 4.320 0.005 0.000 0.260 53 K C -1.666 174.814 176.600 -0.199 0.000 0.956 53 K CA -0.498 55.569 56.287 -0.367 0.000 0.834 53 K CB 1.931 34.313 32.500 -0.196 0.000 1.102 53 K HN 0.409 nan 8.250 nan 0.000 0.431 54 V N 3.157 122.975 119.914 -0.159 0.000 2.384 54 V HA 0.347 4.470 4.120 0.005 0.000 0.287 54 V C -0.710 175.349 176.094 -0.060 0.000 1.020 54 V CA -0.715 61.514 62.300 -0.117 0.000 0.850 54 V CB 1.589 33.322 31.823 -0.149 0.000 0.987 54 V HN 0.786 nan 8.190 nan 0.000 0.436 55 S N 3.236 118.919 115.700 -0.028 0.000 2.478 55 S HA 0.751 5.224 4.470 0.005 0.000 0.312 55 S C 0.181 174.784 174.600 0.004 0.000 1.094 55 S CA -0.651 57.546 58.200 -0.004 0.000 1.081 55 S CB 1.857 65.063 63.200 0.011 0.000 1.007 55 S HN 0.971 nan 8.310 nan 0.000 0.475 56 T N -1.646 112.912 114.554 0.007 0.000 2.807 56 T HA 0.439 4.792 4.350 0.005 0.000 0.277 56 T C 1.513 176.224 174.700 0.018 0.000 1.006 56 T CA -0.133 61.974 62.100 0.012 0.000 1.006 56 T CB 0.540 69.416 68.868 0.014 0.000 1.274 56 T HN 0.477 nan 8.240 nan 0.000 0.569 57 T N -1.228 113.339 114.554 0.021 0.000 2.929 57 T HA -0.068 4.285 4.350 0.005 0.000 0.271 57 T C 1.590 176.304 174.700 0.022 0.000 1.085 57 T CA 1.419 63.532 62.100 0.021 0.000 1.125 57 T CB -0.755 68.127 68.868 0.022 0.000 0.874 57 T HN 1.094 nan 8.240 nan 0.000 0.494 58 V N -3.111 116.818 119.914 0.025 0.000 3.398 58 V HA 0.564 4.687 4.120 0.005 0.000 0.298 58 V C 0.303 176.412 176.094 0.025 0.000 1.496 58 V CA -0.836 61.479 62.300 0.025 0.000 1.044 58 V CB -0.557 31.284 31.823 0.029 0.000 0.880 58 V HN 0.400 nan 8.190 nan 0.000 0.443 59 R N -0.075 120.439 120.500 0.023 0.000 2.626 59 R HA 0.638 4.981 4.340 0.005 0.000 0.274 59 R C -1.472 174.837 176.300 0.015 0.000 1.031 59 R CA -0.102 56.011 56.100 0.021 0.000 0.898 59 R CB 2.376 32.691 30.300 0.025 0.000 1.222 59 R HN 0.280 nan 8.270 nan 0.000 0.455 60 T N 2.503 117.067 114.554 0.016 0.000 2.786 60 T HA 0.354 4.707 4.350 0.005 0.000 0.283 60 T C -0.924 173.780 174.700 0.007 0.000 0.992 60 T CA -0.353 61.754 62.100 0.011 0.000 0.954 60 T CB 1.648 70.530 68.868 0.023 0.000 0.934 60 T HN 0.449 nan 8.240 nan 0.000 0.440 61 T N 4.116 118.660 114.554 -0.017 0.000 2.770 61 T HA 0.397 4.750 4.350 0.005 0.000 0.283 61 T C -0.292 174.375 174.700 -0.056 0.000 0.988 61 T CA -0.701 61.385 62.100 -0.024 0.000 0.957 61 T CB 1.068 69.911 68.868 -0.043 0.000 0.930 61 T HN 0.507 nan 8.240 nan 0.000 0.443 62 E N 2.878 123.068 120.200 -0.017 0.000 2.176 62 E HA 0.540 4.894 4.350 0.005 0.000 0.267 62 E C -0.689 175.908 176.600 -0.006 0.000 0.893 62 E CA -0.586 55.784 56.400 -0.050 0.000 0.761 62 E CB 1.882 31.650 29.700 0.114 0.000 1.133 62 E HN 0.518 nan 8.360 nan 0.000 0.409 63 I N 2.644 123.166 120.570 -0.080 0.000 2.509 63 I HA 0.342 4.515 4.170 0.005 0.000 0.293 63 I C -0.455 175.676 176.117 0.023 0.000 1.020 63 I CA -0.864 60.459 61.300 0.038 0.000 1.088 63 I CB 1.616 39.671 38.000 0.091 0.000 1.267 63 I HN 0.322 nan 8.210 nan 0.000 0.430 64 N N 6.939 125.658 118.700 0.032 0.000 2.399 64 N HA 0.587 5.330 4.740 0.005 0.000 0.284 64 N C -1.383 174.034 175.510 -0.156 0.000 1.025 64 N CA -0.284 52.749 53.050 -0.028 0.000 0.885 64 N CB 2.416 40.933 38.487 0.050 0.000 1.339 64 N HN 0.476 nan 8.380 nan 0.000 0.487 65 F N -0.499 119.276 119.950 -0.291 0.000 2.645 65 F HA 0.587 5.116 4.527 0.003 0.000 0.310 65 F C -0.836 174.885 175.800 -0.132 0.000 1.102 65 F CA -1.162 56.572 58.000 -0.445 0.000 0.952 65 F CB 1.653 40.014 39.000 -1.065 0.000 1.326 65 F HN 0.027 nan 8.300 nan 0.000 0.456 66 K N 2.008 122.508 120.400 0.165 0.000 2.270 66 K HA 0.663 4.986 4.320 0.005 0.000 0.255 66 K C -1.277 175.499 176.600 0.295 0.000 0.936 66 K CA -0.892 55.503 56.287 0.179 0.000 0.809 66 K CB 2.132 34.695 32.500 0.105 0.000 1.131 66 K HN 0.742 nan 8.250 nan 0.000 0.427 67 V N 3.360 123.441 119.914 0.279 0.000 2.617 67 V HA 0.094 4.217 4.120 0.005 0.000 0.304 67 V C 1.373 177.526 176.094 0.098 0.000 1.040 67 V CA 1.763 64.137 62.300 0.125 0.000 1.149 67 V CB 0.520 32.344 31.823 0.003 0.000 0.914 67 V HN 1.171 nan 8.190 nan 0.000 0.487 68 G N 3.646 112.469 108.800 0.038 0.000 2.176 68 G HA2 -0.235 3.728 3.960 0.005 0.000 0.253 68 G HA3 -0.235 3.728 3.960 0.005 0.000 0.253 68 G C 0.077 175.014 174.900 0.062 0.000 0.979 68 G CA 0.313 45.438 45.100 0.043 0.000 0.641 68 G HN 0.825 nan 8.290 nan 0.000 0.530 69 E N 0.572 120.835 120.200 0.105 0.000 2.176 69 E HA 0.505 4.858 4.350 0.005 0.000 0.267 69 E C 0.014 176.728 176.600 0.190 0.000 0.893 69 E CA -0.758 55.716 56.400 0.123 0.000 0.761 69 E CB 0.900 30.678 29.700 0.130 0.000 1.133 69 E HN 0.317 nan 8.360 nan 0.000 0.409 70 E N 4.021 124.297 120.200 0.126 0.000 2.392 70 E HA 0.166 4.519 4.350 0.005 0.000 0.264 70 E C -1.002 175.739 176.600 0.236 0.000 1.024 70 E CA -0.114 56.346 56.400 0.099 0.000 0.903 70 E CB 0.419 30.123 29.700 0.007 0.000 0.963 70 E HN 0.371 nan 8.360 nan 0.000 0.432 71 F N 0.728 120.674 119.950 -0.008 0.000 2.664 71 F HA 0.539 5.069 4.527 0.004 0.000 0.317 71 F C -0.904 174.904 175.800 0.014 0.000 1.108 71 F CA -1.262 56.755 58.000 0.028 0.000 0.957 71 F CB 0.872 39.920 39.000 0.080 0.000 1.365 71 F HN 0.140 nan 8.300 nan 0.000 0.475 72 E N 1.299 121.583 120.200 0.139 0.000 2.216 72 E HA 0.446 4.799 4.350 0.005 0.000 0.279 72 E C -1.087 175.554 176.600 0.068 0.000 0.997 72 E CA -0.307 56.104 56.400 0.017 0.000 0.817 72 E CB 2.108 31.846 29.700 0.064 0.000 1.096 72 E HN 0.811 nan 8.360 nan 0.000 0.393 73 E N 1.140 121.324 120.200 -0.027 0.000 2.456 73 E HA 0.274 4.627 4.350 0.005 0.000 0.278 73 E C -1.171 175.439 176.600 0.017 0.000 1.034 73 E CA -0.485 55.940 56.400 0.042 0.000 0.846 73 E CB 1.740 31.445 29.700 0.008 0.000 1.460 73 E HN 0.272 nan 8.360 nan 0.000 0.463 74 Q N 0.426 120.252 119.800 0.043 0.000 2.348 74 Q HA 0.354 4.697 4.340 0.005 0.000 0.271 74 Q C -0.579 175.445 176.000 0.040 0.000 1.067 74 Q CA -0.822 54.996 55.803 0.026 0.000 0.839 74 Q CB 2.139 30.894 28.738 0.029 0.000 1.354 74 Q HN 0.709 nan 8.270 nan 0.000 0.447 75 T N -2.517 112.052 114.554 0.026 0.000 2.726 75 T HA 0.054 4.407 4.350 0.005 0.000 0.294 75 T C 1.098 175.829 174.700 0.052 0.000 1.013 75 T CA -0.546 61.579 62.100 0.042 0.000 0.996 75 T CB 0.594 69.472 68.868 0.017 0.000 1.016 75 T HN 0.386 nan 8.240 nan 0.000 0.529 76 V N 1.122 121.075 119.914 0.065 0.000 2.759 76 V HA -0.076 4.047 4.120 0.005 0.000 0.256 76 V C 1.860 177.979 176.094 0.042 0.000 1.080 76 V CA 2.328 64.671 62.300 0.072 0.000 1.101 76 V CB -1.012 30.873 31.823 0.102 0.000 0.698 76 V HN 1.015 nan 8.190 nan 0.000 0.477 77 D N -1.048 119.364 120.400 0.020 0.000 2.340 77 D HA 0.198 4.841 4.640 0.005 0.000 0.217 77 D C 1.345 177.649 176.300 0.006 0.000 1.081 77 D CA 0.848 54.849 54.000 0.002 0.000 0.842 77 D CB 0.401 41.194 40.800 -0.012 0.000 0.934 77 D HN 0.626 nan 8.370 nan 0.000 0.511 78 G N 0.955 109.764 108.800 0.015 0.000 2.144 78 G HA2 -0.242 3.721 3.960 0.005 0.000 0.218 78 G HA3 -0.242 3.721 3.960 0.005 0.000 0.218 78 G C -0.019 174.886 174.900 0.008 0.000 0.988 78 G CA -0.523 44.586 45.100 0.014 0.000 0.659 78 G HN 0.374 nan 8.290 nan 0.000 0.522 79 R N 0.646 121.148 120.500 0.003 0.000 2.312 79 R HA 0.452 4.795 4.340 0.005 0.000 0.311 79 R C -2.646 173.650 176.300 -0.008 0.000 1.004 79 R CA -1.905 54.192 56.100 -0.005 0.000 0.902 79 R CB 1.043 31.337 30.300 -0.011 0.000 1.073 79 R HN 0.052 nan 8.270 nan 0.000 0.457 80 P HA -0.064 nan 4.420 nan 0.000 0.264 80 P C -0.540 176.739 177.300 -0.036 0.000 1.193 80 P CA -0.134 62.956 63.100 -0.016 0.000 0.763 80 P CB 0.419 32.112 31.700 -0.012 0.000 0.810 81 C N 1.409 120.677 119.300 -0.055 0.000 3.171 81 C HA 0.598 5.061 4.460 0.005 0.000 0.308 81 C C -0.814 174.092 174.990 -0.139 0.000 1.334 81 C CA -1.244 57.719 59.018 -0.092 0.000 1.473 81 C CB 1.601 29.280 27.740 -0.102 0.000 1.866 81 C HN 0.384 nan 8.230 nan 0.000 0.465 82 K N 1.822 122.124 120.400 -0.164 0.000 2.211 82 K HA 0.647 4.970 4.320 0.005 0.000 0.275 82 K C -0.273 176.121 176.600 -0.343 0.000 1.024 82 K CA 0.167 56.320 56.287 -0.223 0.000 0.887 82 K CB 1.704 34.113 32.500 -0.153 0.000 1.084 82 K HN 0.778 nan 8.250 nan 0.000 0.463 83 S N 2.091 117.431 115.700 -0.600 0.000 2.568 83 S HA 0.615 5.088 4.470 0.005 0.000 0.302 83 S C -1.401 172.773 174.600 -0.709 0.000 1.082 83 S CA -0.789 56.927 58.200 -0.808 0.000 1.009 83 S CB 1.262 63.650 63.200 -1.352 0.000 1.069 83 S HN 0.418 nan 8.310 nan 0.000 0.500 84 L N 2.577 123.512 121.223 -0.480 0.000 2.562 84 L HA 0.592 4.935 4.340 0.005 0.000 0.266 84 L C -1.551 175.126 176.870 -0.321 0.000 0.949 84 L CA -0.344 54.346 54.840 -0.251 0.000 0.879 84 L CB 1.516 43.462 42.059 -0.189 0.000 1.278 84 L HN 0.466 nan 8.230 nan 0.000 0.404 85 V N 5.066 124.799 119.914 -0.303 0.000 2.427 85 V HA 0.586 4.709 4.120 0.005 0.000 0.286 85 V C -0.063 175.808 176.094 -0.372 0.000 1.034 85 V CA -0.580 61.399 62.300 -0.534 0.000 0.893 85 V CB 1.642 32.952 31.823 -0.854 0.000 0.982 85 V HN 0.726 nan 8.190 nan 0.000 0.452 86 K N 2.911 123.091 120.400 -0.367 0.000 2.385 86 K HA 0.446 4.769 4.320 0.005 0.000 0.248 86 K C -1.426 175.025 176.600 -0.249 0.000 0.955 86 K CA -0.685 55.459 56.287 -0.239 0.000 0.816 86 K CB 2.307 34.740 32.500 -0.111 0.000 1.250 86 K HN 0.543 nan 8.250 nan 0.000 0.434 87 W N 2.008 123.294 121.300 -0.023 0.000 2.303 87 W HA 0.068 4.729 4.660 0.002 0.000 0.318 87 W C 1.439 177.955 176.519 -0.004 0.000 1.362 87 W CA 0.126 57.471 57.345 0.001 0.000 1.234 87 W CB 0.567 30.055 29.460 0.047 0.000 1.248 87 W HN 0.793 nan 8.180 nan 0.000 0.546 88 E N 1.872 122.222 120.200 0.249 0.000 2.122 88 E HA -0.072 4.281 4.350 0.005 0.000 0.190 88 E C 0.608 177.307 176.600 0.165 0.000 0.977 88 E CA 1.145 57.635 56.400 0.149 0.000 0.820 88 E CB 0.352 30.109 29.700 0.096 0.000 0.770 88 E HN 0.398 nan 8.360 nan 0.000 0.462 89 S N -1.661 114.175 115.700 0.225 0.000 2.672 89 S HA 0.121 4.594 4.470 0.005 0.000 0.271 89 S C 0.508 175.180 174.600 0.119 0.000 1.171 89 S CA -0.586 57.698 58.200 0.140 0.000 0.817 89 S CB 1.027 64.293 63.200 0.109 0.000 1.150 89 S HN 0.152 nan 8.310 nan 0.000 0.478 90 E N 0.369 120.562 120.200 -0.012 0.000 2.265 90 E HA -0.112 4.241 4.350 0.005 0.000 0.196 90 E C 0.417 176.965 176.600 -0.088 0.000 0.996 90 E CA 1.223 57.517 56.400 -0.175 0.000 0.832 90 E CB -0.133 29.487 29.700 -0.132 0.000 0.756 90 E HN 0.545 nan 8.360 nan 0.000 0.491 91 N N 0.222 118.997 118.700 0.126 0.000 2.187 91 N HA 0.078 4.821 4.740 0.005 0.000 0.212 91 N C -0.747 175.061 175.510 0.496 0.000 1.152 91 N CA 0.119 53.322 53.050 0.255 0.000 0.872 91 N CB 1.100 39.651 38.487 0.107 0.000 1.025 91 N HN -0.006 nan 8.380 nan 0.000 0.514 92 K N 1.443 122.163 120.400 0.533 0.000 2.535 92 K HA 0.354 4.677 4.320 0.005 0.000 0.250 92 K C -1.083 175.760 176.600 0.404 0.000 0.948 92 K CA -0.504 56.050 56.287 0.445 0.000 0.796 92 K CB 1.549 34.197 32.500 0.247 0.000 1.216 92 K HN -0.043 nan 8.250 nan 0.000 0.432 93 M N 1.677 121.360 119.600 0.138 0.000 2.578 93 M HA 0.648 5.131 4.480 0.005 0.000 0.321 93 M C -1.325 174.838 176.300 -0.228 0.000 1.182 93 M CA -0.926 54.244 55.300 -0.218 0.000 0.965 93 M CB 2.057 34.223 32.600 -0.723 0.000 1.694 93 M HN 0.147 nan 8.290 nan 0.000 0.461 94 V N 1.751 121.461 119.914 -0.339 0.000 2.638 94 V HA 0.393 4.516 4.120 0.005 0.000 0.306 94 V C -1.117 174.599 176.094 -0.629 0.000 1.052 94 V CA -0.741 61.330 62.300 -0.381 0.000 0.885 94 V CB 1.779 33.469 31.823 -0.221 0.000 0.999 94 V HN 1.087 nan 8.190 nan 0.000 0.424 95 C N 5.405 124.131 119.300 -0.957 0.000 2.251 95 C HA 0.565 5.028 4.460 0.005 0.000 0.323 95 C C 0.136 174.678 174.990 -0.746 0.000 1.241 95 C CA -0.520 57.804 59.018 -1.157 0.000 1.601 95 C CB -0.456 25.883 27.740 -2.335 0.000 2.251 95 C HN 0.874 nan 8.230 nan 0.000 0.488 96 E N 4.044 123.940 120.200 -0.506 0.000 2.301 96 E HA 0.332 4.685 4.350 0.005 0.000 0.275 96 E C -0.612 175.781 176.600 -0.345 0.000 1.030 96 E CA 0.004 56.194 56.400 -0.350 0.000 0.852 96 E CB 1.362 30.913 29.700 -0.249 0.000 1.060 96 E HN 0.725 nan 8.360 nan 0.000 0.401 97 Q N 1.471 121.115 119.800 -0.260 0.000 2.353 97 Q HA 0.435 4.778 4.340 0.005 0.000 0.268 97 Q C -0.692 175.211 176.000 -0.162 0.000 1.045 97 Q CA -0.596 55.071 55.803 -0.227 0.000 0.811 97 Q CB 2.522 31.155 28.738 -0.175 0.000 1.305 97 Q HN 0.142 nan 8.270 nan 0.000 0.447 98 K N 2.389 122.697 120.400 -0.154 0.000 2.376 98 K HA 0.429 4.752 4.320 0.005 0.000 0.257 98 K C -0.769 175.774 176.600 -0.094 0.000 0.939 98 K CA -0.616 55.604 56.287 -0.111 0.000 0.809 98 K CB 1.818 34.254 32.500 -0.106 0.000 1.121 98 K HN 0.416 nan 8.250 nan 0.000 0.425 99 L N 3.968 125.149 121.223 -0.070 0.000 2.485 99 L HA 0.001 4.344 4.340 0.005 0.000 0.275 99 L C 1.594 178.433 176.870 -0.051 0.000 1.207 99 L CA -0.022 54.785 54.840 -0.055 0.000 0.855 99 L CB 0.278 42.312 42.059 -0.042 0.000 1.114 99 L HN 0.605 nan 8.230 nan 0.000 0.485 100 L N 1.933 123.129 121.223 -0.045 0.000 2.156 100 L HA 0.005 4.348 4.340 0.005 0.000 0.208 100 L C 0.574 177.427 176.870 -0.029 0.000 1.095 100 L CA 1.234 56.052 54.840 -0.037 0.000 0.770 100 L CB -0.306 41.735 42.059 -0.031 0.000 0.914 100 L HN 0.599 nan 8.230 nan 0.000 0.439 101 K N -0.709 119.676 120.400 -0.026 0.000 2.501 101 K HA 0.524 4.847 4.320 0.005 0.000 0.252 101 K C -0.158 176.429 176.600 -0.021 0.000 0.934 101 K CA -0.034 56.240 56.287 -0.021 0.000 0.797 101 K CB 2.537 35.027 32.500 -0.016 0.000 1.270 101 K HN 0.074 nan 8.250 nan 0.000 0.431 102 G N 2.027 110.815 108.800 -0.020 0.000 2.693 102 G HA2 -0.234 3.729 3.960 0.005 0.000 0.226 102 G HA3 -0.234 3.729 3.960 0.005 0.000 0.226 102 G C -0.982 173.905 174.900 -0.022 0.000 1.354 102 G CA -0.563 44.525 45.100 -0.019 0.000 0.873 102 G HN 0.589 nan 8.290 nan 0.000 0.562 103 E N -0.857 119.330 120.200 -0.021 0.000 2.359 103 E HA 0.727 5.080 4.350 0.005 0.000 0.266 103 E C 0.344 176.930 176.600 -0.022 0.000 0.920 103 E CA -0.448 55.938 56.400 -0.023 0.000 0.788 103 E CB 2.086 31.774 29.700 -0.020 0.000 1.279 103 E HN 1.570 nan 8.360 nan 0.000 0.438 104 G N 0.708 109.493 108.800 -0.024 0.000 2.342 104 G HA2 0.335 4.298 3.960 0.005 0.000 0.297 104 G HA3 0.335 4.298 3.960 0.005 0.000 0.297 104 G C -2.855 172.031 174.900 -0.024 0.000 1.313 104 G CA -0.906 44.180 45.100 -0.023 0.000 0.830 104 G HN 0.356 nan 8.290 nan 0.000 0.506 105 P HA 0.252 nan 4.420 nan 0.000 0.269 105 P C -0.438 176.845 177.300 -0.028 0.000 1.217 105 P CA -0.230 62.857 63.100 -0.023 0.000 0.783 105 P CB 0.574 32.262 31.700 -0.019 0.000 0.898 106 K N 1.390 121.772 120.400 -0.029 0.000 2.312 106 K HA 0.301 4.624 4.320 0.005 0.000 0.287 106 K C -0.380 176.199 176.600 -0.036 0.000 1.062 106 K CA -0.255 56.009 56.287 -0.039 0.000 0.934 106 K CB 0.075 32.550 32.500 -0.040 0.000 1.027 106 K HN 0.618 nan 8.250 nan 0.000 0.478 107 T N 0.258 114.786 114.554 -0.044 0.000 2.908 107 T HA 0.645 4.998 4.350 0.005 0.000 0.290 107 T C -0.527 174.137 174.700 -0.061 0.000 1.034 107 T CA -0.807 61.275 62.100 -0.029 0.000 1.010 107 T CB 1.624 70.488 68.868 -0.008 0.000 1.068 107 T HN 0.599 nan 8.240 nan 0.000 0.481 108 S N 0.693 116.371 115.700 -0.036 0.000 2.611 108 S HA 0.799 5.272 4.470 0.005 0.000 0.268 108 S C -1.725 172.890 174.600 0.024 0.000 1.156 108 S CA -1.229 56.904 58.200 -0.113 0.000 0.817 108 S CB 1.326 64.438 63.200 -0.147 0.000 1.122 108 S HN 1.275 nan 8.310 nan 0.000 0.466 109 W N 0.314 121.562 121.300 -0.086 0.000 3.083 109 W HA 0.747 5.411 4.660 0.007 0.000 0.333 109 W C -1.339 175.119 176.519 -0.100 0.000 1.217 109 W CA -0.546 56.755 57.345 -0.073 0.000 1.170 109 W CB 0.884 30.303 29.460 -0.067 0.000 1.437 109 W HN 1.094 nan 8.180 nan 0.000 0.557 110 T N -0.416 114.340 114.554 0.336 0.000 2.906 110 T HA 0.797 5.150 4.350 0.005 0.000 0.295 110 T C -1.398 173.473 174.700 0.286 0.000 1.075 110 T CA -0.859 61.359 62.100 0.197 0.000 1.005 110 T CB 2.367 71.282 68.868 0.077 0.000 1.136 110 T HN 0.526 nan 8.240 nan 0.000 0.498 111 L N 1.168 122.515 121.223 0.207 0.000 2.436 111 L HA 0.676 5.019 4.340 0.005 0.000 0.268 111 L C -0.544 176.509 176.870 0.305 0.000 0.974 111 L CA -0.680 54.274 54.840 0.189 0.000 0.826 111 L CB 2.247 44.359 42.059 0.089 0.000 1.291 111 L HN 0.868 nan 8.230 nan 0.000 0.406 112 E N 3.701 124.086 120.200 0.308 0.000 2.272 112 E HA 0.468 4.821 4.350 0.005 0.000 0.269 112 E C -1.870 174.797 176.600 0.112 0.000 0.877 112 E CA -0.682 55.897 56.400 0.298 0.000 0.755 112 E CB 2.759 32.560 29.700 0.168 0.000 1.192 112 E HN 0.487 nan 8.360 nan 0.000 0.422 113 L N 4.674 125.849 121.223 -0.079 0.000 2.298 113 L HA 0.391 4.734 4.340 0.005 0.000 0.284 113 L C 0.119 176.920 176.870 -0.115 0.000 1.013 113 L CA -0.339 54.305 54.840 -0.328 0.000 0.824 113 L CB 1.470 43.016 42.059 -0.856 0.000 1.221 113 L HN 0.792 nan 8.230 nan 0.000 0.418 114 T N 0.276 114.805 114.554 -0.042 0.000 2.816 114 T HA 0.167 4.520 4.350 0.005 0.000 0.282 114 T C 0.988 175.690 174.700 0.003 0.000 0.993 114 T CA -0.422 61.679 62.100 0.002 0.000 0.994 114 T CB 0.749 69.633 68.868 0.027 0.000 1.025 114 T HN 0.661 nan 8.240 nan 0.000 0.529 115 N N 0.282 118.989 118.700 0.011 0.000 2.289 115 N HA -0.078 4.665 4.740 0.005 0.000 0.184 115 N C 0.858 176.380 175.510 0.021 0.000 1.016 115 N CA 0.895 53.952 53.050 0.011 0.000 0.872 115 N CB -0.084 38.410 38.487 0.012 0.000 0.973 115 N HN 0.595 nan 8.380 nan 0.000 0.433 116 D N -0.640 119.778 120.400 0.030 0.000 2.349 116 D HA 0.094 4.737 4.640 0.005 0.000 0.224 116 D C 1.178 177.515 176.300 0.061 0.000 1.029 116 D CA 0.443 54.466 54.000 0.039 0.000 0.879 116 D CB -0.031 40.793 40.800 0.039 0.000 0.906 116 D HN 0.356 nan 8.370 nan 0.000 0.528 117 G N 1.008 109.853 108.800 0.075 0.000 2.132 117 G HA2 -0.256 3.707 3.960 0.005 0.000 0.234 117 G HA3 -0.256 3.707 3.960 0.005 0.000 0.234 117 G C 0.009 175.059 174.900 0.251 0.000 0.989 117 G CA -0.293 44.890 45.100 0.138 0.000 0.676 117 G HN 0.342 nan 8.290 nan 0.000 0.522 118 E N -0.758 119.547 120.200 0.175 0.000 2.277 118 E HA 0.602 4.955 4.350 0.005 0.000 0.274 118 E C -0.359 176.279 176.600 0.063 0.000 1.022 118 E CA -0.928 55.596 56.400 0.206 0.000 0.853 118 E CB 1.931 31.710 29.700 0.132 0.000 1.086 118 E HN 0.186 nan 8.360 nan 0.000 0.397 119 L N 3.738 124.942 121.223 -0.031 0.000 2.272 119 L HA 0.410 4.753 4.340 0.005 0.000 0.289 119 L C -1.194 175.683 176.870 0.011 0.000 1.032 119 L CA -0.070 54.587 54.840 -0.305 0.000 0.810 119 L CB 0.711 42.159 42.059 -1.019 0.000 1.205 119 L HN 0.454 nan 8.230 nan 0.000 0.422 120 I N 4.298 124.890 120.570 0.036 0.000 2.339 120 I HA 0.313 4.486 4.170 0.005 0.000 0.290 120 I C -0.809 175.378 176.117 0.117 0.000 0.994 120 I CA -0.579 60.783 61.300 0.102 0.000 1.191 120 I CB 1.665 39.713 38.000 0.079 0.000 1.343 120 I HN 0.587 nan 8.210 nan 0.000 0.458 121 D N 4.953 125.452 120.400 0.165 0.000 2.217 121 D HA 0.468 5.111 4.640 0.005 0.000 0.243 121 D C -0.481 175.898 176.300 0.132 0.000 1.054 121 D CA -0.191 53.892 54.000 0.139 0.000 0.838 121 D CB 1.504 42.408 40.800 0.173 0.000 1.162 121 D HN 0.571 nan 8.370 nan 0.000 0.472 122 T N 0.908 115.545 114.554 0.139 0.000 2.908 122 T HA 0.697 5.050 4.350 0.005 0.000 0.290 122 T C -0.235 174.565 174.700 0.166 0.000 1.034 122 T CA -0.966 61.210 62.100 0.128 0.000 1.010 122 T CB 1.093 70.020 68.868 0.099 0.000 1.068 122 T HN 0.407 nan 8.240 nan 0.000 0.481 123 M N 2.021 121.711 119.600 0.150 0.000 2.327 123 M HA 0.495 4.978 4.480 0.005 0.000 0.298 123 M C -0.608 175.761 176.300 0.116 0.000 1.065 123 M CA -0.612 54.789 55.300 0.168 0.000 0.916 123 M CB 2.719 35.427 32.600 0.180 0.000 1.630 123 M HN 0.870 nan 8.290 nan 0.000 0.442 124 T N 1.719 116.327 114.554 0.089 0.000 2.893 124 T HA 0.876 5.229 4.350 0.005 0.000 0.291 124 T C -1.706 173.013 174.700 0.032 0.000 1.028 124 T CA -0.509 61.620 62.100 0.049 0.000 0.995 124 T CB 1.461 70.345 68.868 0.027 0.000 1.051 124 T HN 0.744 nan 8.240 nan 0.000 0.470 125 A N 4.114 126.944 122.820 0.017 0.000 2.375 125 A HA 0.671 4.995 4.320 0.005 0.000 0.291 125 A C 0.338 177.920 177.584 -0.005 0.000 1.160 125 A CA -0.478 51.561 52.037 0.002 0.000 0.747 125 A CB 0.441 19.439 19.000 -0.002 0.000 1.170 125 A HN 0.977 nan 8.150 nan 0.000 0.458 126 D N 1.371 121.764 120.400 -0.011 0.000 3.899 126 D HA -0.248 4.395 4.640 0.005 0.000 0.146 126 D C 0.422 176.717 176.300 -0.008 0.000 0.820 126 D CA 2.392 56.384 54.000 -0.013 0.000 1.056 126 D CB -0.472 40.320 40.800 -0.013 0.000 0.474 126 D HN 0.801 nan 8.370 nan 0.000 0.457 127 D N 0.890 121.287 120.400 -0.006 0.000 2.368 127 D HA 0.185 4.828 4.640 0.005 0.000 0.218 127 D C 0.190 176.492 176.300 0.003 0.000 1.112 127 D CA -0.053 53.946 54.000 -0.002 0.000 0.834 127 D CB -0.032 40.766 40.800 -0.003 0.000 0.953 127 D HN 0.151 nan 8.370 nan 0.000 0.505 128 V N 0.873 120.789 119.914 0.004 0.000 2.394 128 V HA 0.376 4.499 4.120 0.005 0.000 0.282 128 V C -0.065 176.041 176.094 0.021 0.000 1.031 128 V CA -0.801 61.504 62.300 0.009 0.000 0.881 128 V CB 1.973 33.797 31.823 0.002 0.000 0.982 128 V HN -0.028 nan 8.190 nan 0.000 0.451 129 V N 4.292 124.223 119.914 0.029 0.000 2.487 129 V HA 0.369 4.492 4.120 0.005 0.000 0.298 129 V C -0.133 175.997 176.094 0.059 0.000 1.028 129 V CA -0.601 61.725 62.300 0.045 0.000 0.860 129 V CB 1.771 33.618 31.823 0.040 0.000 0.991 129 V HN 1.013 nan 8.190 nan 0.000 0.427 130 C N 4.534 123.887 119.300 0.087 0.000 2.350 130 C HA 0.804 5.267 4.460 0.005 0.000 0.348 130 C C 0.476 175.525 174.990 0.097 0.000 1.260 130 C CA 0.203 59.289 59.018 0.115 0.000 1.966 130 C CB 0.291 28.149 27.740 0.198 0.000 2.380 130 C HN 0.971 nan 8.230 nan 0.000 0.535 131 T N 5.945 120.542 114.554 0.072 0.000 2.841 131 T HA 0.480 4.833 4.350 0.005 0.000 0.285 131 T C -0.992 173.718 174.700 0.017 0.000 0.991 131 T CA -0.504 61.628 62.100 0.054 0.000 0.966 131 T CB 1.102 69.994 68.868 0.040 0.000 0.962 131 T HN 0.746 nan 8.240 nan 0.000 0.438 132 K N 1.866 122.275 120.400 0.015 0.000 2.371 132 K HA 0.783 5.106 4.320 0.005 0.000 0.251 132 K C -1.259 175.281 176.600 -0.099 0.000 0.934 132 K CA -0.946 55.274 56.287 -0.111 0.000 0.798 132 K CB 2.666 35.073 32.500 -0.156 0.000 1.204 132 K HN 0.269 nan 8.250 nan 0.000 0.427 133 V N 3.120 122.868 119.914 -0.277 0.000 2.604 133 V HA 0.568 4.691 4.120 0.005 0.000 0.305 133 V C -1.065 174.867 176.094 -0.270 0.000 1.043 133 V CA -0.790 61.447 62.300 -0.106 0.000 0.888 133 V CB 0.969 32.768 31.823 -0.040 0.000 0.995 133 V HN 0.575 nan 8.190 nan 0.000 0.429 134 F N 2.503 122.487 119.950 0.057 0.000 2.620 134 F HA 0.842 5.379 4.527 0.016 0.000 0.320 134 F C 0.019 176.014 175.800 0.324 0.000 1.069 134 F CA -0.971 57.133 58.000 0.172 0.000 0.953 134 F CB 2.125 41.262 39.000 0.228 0.000 1.322 134 F HN 0.418 nan 8.300 nan 0.000 0.479 135 V N -0.949 119.297 119.914 0.554 0.000 2.960 135 V HA 0.659 4.782 4.120 0.005 0.000 0.315 135 V C -0.532 175.700 176.094 0.230 0.000 1.087 135 V CA -1.254 61.308 62.300 0.438 0.000 0.982 135 V CB 1.905 33.843 31.823 0.192 0.000 1.039 135 V HN 0.787 nan 8.190 nan 0.000 0.437 136 R N 1.562 121.940 120.500 -0.204 0.000 2.340 136 R HA 0.297 4.640 4.340 0.005 0.000 0.300 136 R C 0.339 176.459 176.300 -0.301 0.000 1.069 136 R CA -0.156 55.545 56.100 -0.665 0.000 0.984 136 R CB 0.823 30.641 30.300 -0.803 0.000 1.003 136 R HN 1.003 nan 8.270 nan 0.000 0.459 137 E N 0.000 120.038 120.200 -0.270 0.000 2.725 137 E HA 0.000 4.353 4.350 0.005 0.000 0.291 137 E CA 0.000 56.314 56.400 -0.144 0.000 0.976 137 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440