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 3kod_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.386 55.300 0.143 0.000 0.988 1 M CB 0.000 32.771 32.600 0.285 0.000 1.302 2 R N 0.085 120.524 120.500 -0.103 0.000 2.533 2 R HA 0.785 5.122 4.340 -0.004 0.000 0.288 2 R C -1.535 174.641 176.300 -0.207 0.000 1.039 2 R CA -0.614 55.290 56.100 -0.326 0.000 0.909 2 R CB 2.262 32.291 30.300 -0.452 0.000 1.195 2 R HN 0.971 nan 8.270 nan 0.000 0.438 3 V N 3.300 123.090 119.914 -0.205 0.000 2.881 3 V HA 0.566 4.684 4.120 -0.004 0.000 0.316 3 V C -0.821 175.228 176.094 -0.076 0.000 1.070 3 V CA -0.741 61.520 62.300 -0.064 0.000 0.976 3 V CB 2.277 34.102 31.823 0.003 0.000 1.038 3 V HN 0.476 nan 8.190 nan 0.000 0.446 4 V N 6.666 126.627 119.914 0.080 0.000 2.417 4 V HA 0.513 4.630 4.120 -0.004 0.000 0.291 4 V C -0.210 175.985 176.094 0.169 0.000 1.024 4 V CA -0.376 62.017 62.300 0.156 0.000 0.861 4 V CB 1.565 33.521 31.823 0.222 0.000 0.985 4 V HN 0.673 nan 8.190 nan 0.000 0.436 5 I N 5.144 125.775 120.570 0.102 0.000 2.354 5 I HA 0.466 4.633 4.170 -0.004 0.000 0.292 5 I C -0.173 175.983 176.117 0.065 0.000 0.989 5 I CA -0.360 60.968 61.300 0.048 0.000 1.188 5 I CB 1.675 39.682 38.000 0.011 0.000 1.342 5 I HN 0.556 nan 8.210 nan 0.000 0.457 6 Q N 5.157 124.988 119.800 0.052 0.000 2.337 6 Q HA 0.458 4.795 4.340 -0.004 0.000 0.266 6 Q C -0.546 175.468 176.000 0.023 0.000 1.023 6 Q CA -0.877 54.962 55.803 0.060 0.000 0.829 6 Q CB 2.789 31.607 28.738 0.133 0.000 1.306 6 Q HN 0.444 nan 8.270 nan 0.000 0.449 7 R N 1.792 122.295 120.500 0.006 0.000 2.389 7 R HA 0.401 4.738 4.340 -0.004 0.000 0.295 7 R C -0.543 175.805 176.300 0.079 0.000 1.075 7 R CA -0.167 55.950 56.100 0.028 0.000 1.005 7 R CB 0.434 30.670 30.300 -0.108 0.000 0.987 7 R HN 0.517 nan 8.270 nan 0.000 0.452 8 V N 0.875 120.860 119.914 0.118 0.000 3.167 8 V HA 0.521 4.638 4.120 -0.004 0.000 0.310 8 V C -0.281 175.824 176.094 0.019 0.000 1.207 8 V CA -0.736 61.596 62.300 0.054 0.000 1.059 8 V CB 2.506 34.337 31.823 0.014 0.000 1.079 8 V HN 0.863 nan 8.190 nan 0.000 0.446 9 K N 0.514 120.897 120.400 -0.028 0.000 2.440 9 K HA 0.582 4.899 4.320 -0.004 0.000 0.207 9 K C 0.420 176.963 176.600 -0.095 0.000 1.112 9 K CA 0.680 56.916 56.287 -0.085 0.000 1.036 9 K CB 1.640 34.112 32.500 -0.047 0.000 0.935 9 K HN 1.328 nan 8.250 nan 0.000 0.564 10 G N 0.736 109.499 108.800 -0.063 0.000 2.404 10 G HA2 0.508 4.466 3.960 -0.004 0.000 0.298 10 G HA3 0.508 4.466 3.960 -0.004 0.000 0.298 10 G C -2.001 172.880 174.900 -0.033 0.000 1.577 10 G CA -0.384 44.685 45.100 -0.052 0.000 0.847 10 G HN 0.127 nan 8.290 nan 0.000 0.598 11 A N 0.985 123.786 122.820 -0.032 0.000 2.517 11 A HA 0.800 5.118 4.320 -0.004 0.000 0.297 11 A C -0.996 176.577 177.584 -0.019 0.000 1.050 11 A CA -0.589 51.434 52.037 -0.023 0.000 0.694 11 A CB 1.245 20.223 19.000 -0.037 0.000 1.277 11 A HN 0.986 nan 8.150 nan 0.000 0.400 12 I N 2.927 123.492 120.570 -0.008 0.000 2.411 12 I HA 0.362 4.529 4.170 -0.004 0.000 0.284 12 I C -0.920 175.196 176.117 -0.002 0.000 1.012 12 I CA -0.312 60.985 61.300 -0.005 0.000 1.119 12 I CB 1.473 39.472 38.000 -0.002 0.000 1.261 12 I HN 0.604 nan 8.210 nan 0.000 0.448 13 L N 6.022 127.242 121.223 -0.005 0.000 2.287 13 L HA 0.527 4.864 4.340 -0.004 0.000 0.287 13 L C -0.251 176.617 176.870 -0.002 0.000 1.022 13 L CA 0.206 55.042 54.840 -0.006 0.000 0.814 13 L CB 1.417 43.473 42.059 -0.006 0.000 1.217 13 L HN 0.595 nan 8.230 nan 0.000 0.420 14 S N 2.760 118.455 115.700 -0.009 0.000 2.709 14 S HA 0.795 5.262 4.470 -0.004 0.000 0.302 14 S C -0.502 174.099 174.600 0.001 0.000 1.127 14 S CA -0.585 57.617 58.200 0.004 0.000 0.905 14 S CB 2.202 65.411 63.200 0.014 0.000 1.151 14 S HN 0.489 nan 8.310 nan 0.000 0.510 15 V N -0.860 119.075 119.914 0.035 0.000 3.528 15 V HA 0.698 4.816 4.120 -0.004 0.000 0.301 15 V C -0.358 175.806 176.094 0.117 0.000 1.332 15 V CA -1.131 61.213 62.300 0.075 0.000 1.004 15 V CB 0.591 32.456 31.823 0.069 0.000 1.222 15 V HN 0.745 nan 8.190 nan 0.000 0.478 27 L N 0.321 121.568 121.223 0.041 0.000 2.422 27 L HA 0.729 5.067 4.340 -0.004 0.000 0.264 27 L C -0.619 176.273 176.870 0.035 0.000 0.984 27 L CA -0.802 54.065 54.840 0.046 0.000 0.819 27 L CB 2.652 44.737 42.059 0.042 0.000 1.330 27 L HN 0.173 nan 8.230 nan 0.000 0.410 28 E N 3.222 123.443 120.200 0.036 0.000 2.502 28 E HA 0.272 4.619 4.350 -0.004 0.000 0.261 28 E C -1.077 175.537 176.600 0.023 0.000 0.974 28 E CA -0.767 55.650 56.400 0.028 0.000 0.795 28 E CB 1.516 31.233 29.700 0.030 0.000 1.385 28 E HN 0.396 nan 8.360 nan 0.000 0.400 29 I N 4.268 124.848 120.570 0.018 0.000 2.996 29 I HA -0.201 3.966 4.170 -0.004 0.000 0.311 29 I C 1.483 177.609 176.117 0.015 0.000 1.219 29 I CA 1.226 62.533 61.300 0.013 0.000 1.452 29 I CB 0.294 38.300 38.000 0.009 0.000 1.319 29 I HN 0.606 nan 8.210 nan 0.000 0.564 30 I N -0.147 120.432 120.570 0.014 0.000 4.738 30 I HA 0.334 4.501 4.170 -0.004 0.000 0.315 30 I C 0.554 176.681 176.117 0.017 0.000 1.214 30 I CA 0.031 61.342 61.300 0.018 0.000 1.337 30 I CB 0.428 38.443 38.000 0.025 0.000 1.433 30 I HN 0.378 nan 8.210 nan 0.000 0.472 31 S N 0.712 116.419 115.700 0.012 0.000 2.599 31 S HA 0.638 5.105 4.470 -0.004 0.000 0.294 31 S C -1.029 173.570 174.600 -0.003 0.000 1.094 31 S CA -0.430 57.773 58.200 0.007 0.000 0.931 31 S CB 2.354 65.560 63.200 0.010 0.000 1.093 31 S HN 0.412 nan 8.310 nan 0.000 0.488 32 E N 1.585 121.780 120.200 -0.009 0.000 2.347 32 E HA 0.464 4.811 4.350 -0.004 0.000 0.285 32 E C -1.678 174.909 176.600 -0.023 0.000 0.925 32 E CA -0.442 55.949 56.400 -0.016 0.000 0.779 32 E CB 1.230 30.923 29.700 -0.012 0.000 1.233 32 E HN 0.682 nan 8.360 nan 0.000 0.414 33 I N 0.428 120.979 120.570 -0.032 0.000 3.002 33 I HA 0.621 4.788 4.170 -0.004 0.000 0.310 33 I C -0.269 175.816 176.117 -0.053 0.000 1.087 33 I CA -0.819 60.457 61.300 -0.040 0.000 1.017 33 I CB 2.032 40.005 38.000 -0.044 0.000 1.226 33 I HN 0.267 nan 8.210 nan 0.000 0.443 34 K N 1.497 121.854 120.400 -0.071 0.000 2.660 34 K HA 0.359 4.677 4.320 -0.004 0.000 0.262 34 K C -0.226 176.264 176.600 -0.184 0.000 0.981 34 K CA -0.811 55.413 56.287 -0.105 0.000 1.532 34 K CB -0.114 32.328 32.500 -0.096 0.000 2.490 34 K HN 0.625 nan 8.250 nan 0.000 0.886 35 N N 1.099 119.607 118.700 -0.320 0.000 2.411 35 N HA 0.051 4.788 4.740 -0.004 0.000 0.261 35 N C 0.422 175.505 175.510 -0.711 0.000 1.248 35 N CA 0.988 53.648 53.050 -0.651 0.000 0.885 35 N CB 0.638 38.442 38.487 -1.138 0.000 1.062 35 N HN 0.686 nan 8.380 nan 0.000 0.471 36 G N 1.422 109.998 108.800 -0.374 0.000 2.470 36 G HA2 0.074 4.031 3.960 -0.004 0.000 0.145 36 G HA3 0.074 4.031 3.960 -0.004 0.000 0.145 36 G C -1.564 173.487 174.900 0.253 0.000 1.223 36 G CA -0.756 44.363 45.100 0.032 0.000 1.058 36 G HN 0.376 nan 8.290 nan 0.000 0.469 37 L N 0.754 122.080 121.223 0.171 0.000 2.334 37 L HA 0.758 5.096 4.340 -0.004 0.000 0.276 37 L C -0.368 176.471 176.870 -0.052 0.000 1.014 37 L CA -0.885 54.005 54.840 0.083 0.000 0.815 37 L CB 2.098 44.203 42.059 0.077 0.000 1.268 37 L HN 0.623 nan 8.230 nan 0.000 0.428 38 I N 1.559 122.061 120.570 -0.114 0.000 2.359 38 I HA 0.375 4.542 4.170 -0.004 0.000 0.294 38 I C -0.936 174.969 176.117 -0.353 0.000 0.987 38 I CA -0.030 61.094 61.300 -0.294 0.000 1.225 38 I CB 0.961 38.722 38.000 -0.398 0.000 1.366 38 I HN 0.596 nan 8.210 nan 0.000 0.466 39 C N 7.563 126.625 119.300 -0.396 0.000 2.321 39 C HA 0.440 4.897 4.460 -0.004 0.000 0.323 39 C C -0.505 174.321 174.990 -0.274 0.000 1.191 39 C CA -0.681 58.179 59.018 -0.263 0.000 1.455 39 C CB -0.480 27.171 27.740 -0.148 0.000 2.083 39 C HN 0.542 nan 8.230 nan 0.000 0.442 40 F N 3.963 123.924 119.950 0.019 0.000 2.404 40 F HA 0.482 5.006 4.527 -0.004 0.000 0.359 40 F C 0.172 175.993 175.800 0.035 0.000 1.134 40 F CA -0.455 57.561 58.000 0.027 0.000 1.160 40 F CB 0.347 39.346 39.000 -0.002 0.000 1.186 40 F HN 0.386 nan 8.300 nan 0.000 0.526 41 L N 3.233 124.594 121.223 0.230 0.000 2.329 41 L HA 0.908 5.246 4.340 -0.004 0.000 0.279 41 L C -0.229 176.784 176.870 0.239 0.000 1.014 41 L CA -0.328 54.630 54.840 0.197 0.000 0.814 41 L CB 1.864 44.055 42.059 0.219 0.000 1.257 41 L HN 0.515 nan 8.230 nan 0.000 0.424 42 G N 5.783 114.689 108.800 0.177 0.000 2.557 42 G HA2 0.566 4.524 3.960 -0.004 0.000 0.310 42 G HA3 0.566 4.524 3.960 -0.004 0.000 0.310 42 G C -0.781 174.449 174.900 0.550 0.000 1.328 42 G CA -0.551 44.721 45.100 0.288 0.000 0.945 42 G HN 0.654 nan 8.290 nan 0.000 0.494 43 I N 2.028 122.994 120.570 0.659 0.000 2.581 43 I HA 0.210 4.377 4.170 -0.004 0.000 0.288 43 I C 0.248 176.701 176.117 0.559 0.000 1.047 43 I CA -0.794 60.897 61.300 0.651 0.000 1.374 43 I CB 1.271 39.631 38.000 0.600 0.000 1.423 43 I HN 0.405 nan 8.210 nan 0.000 0.549 44 H N 5.371 124.554 119.070 0.187 0.000 2.457 44 H HA 0.234 4.787 4.556 -0.005 0.000 0.335 44 H C 0.842 176.090 175.328 -0.134 0.000 1.115 44 H CA 0.076 55.919 56.048 -0.341 0.000 1.219 44 H CB 1.695 31.351 29.762 -0.177 0.000 1.471 44 H HN 0.706 nan 8.280 nan 0.000 0.491 45 K N 3.636 123.930 120.400 -0.176 0.000 2.270 45 K HA -0.254 4.063 4.320 -0.004 0.000 0.208 45 K C 0.864 177.564 176.600 0.167 0.000 1.041 45 K CA 2.486 58.771 56.287 -0.002 0.000 0.935 45 K CB -0.531 31.895 32.500 -0.123 0.000 0.731 45 K HN 0.765 nan 8.250 nan 0.000 0.482 46 N N 0.149 119.119 118.700 0.450 0.000 2.194 46 N HA 0.065 4.803 4.740 -0.004 0.000 0.231 46 N C -1.179 174.363 175.510 0.054 0.000 1.247 46 N CA -0.216 52.912 53.050 0.130 0.000 0.884 46 N CB 0.655 39.166 38.487 0.039 0.000 1.146 46 N HN 0.497 nan 8.380 nan 0.000 0.516 47 D N 1.791 122.268 120.400 0.128 0.000 2.383 47 D HA 0.043 4.680 4.640 -0.004 0.000 0.252 47 D C 1.063 177.451 176.300 0.146 0.000 1.166 47 D CA 0.531 54.645 54.000 0.189 0.000 0.879 47 D CB 1.309 42.305 40.800 0.326 0.000 1.164 47 D HN 0.166 nan 8.370 nan 0.000 0.462 48 T N -0.197 114.465 114.554 0.179 0.000 2.773 48 T HA -0.044 4.304 4.350 -0.004 0.000 0.337 48 T C 1.351 176.343 174.700 0.486 0.000 1.086 48 T CA -0.741 61.501 62.100 0.237 0.000 0.998 48 T CB 0.806 69.784 68.868 0.183 0.000 1.281 48 T HN 0.602 nan 8.240 nan 0.000 0.525 49 W N 0.956 122.402 121.300 0.243 0.000 2.467 49 W HA -0.095 4.562 4.660 -0.005 0.000 0.275 49 W C 1.675 178.274 176.519 0.133 0.000 1.239 49 W CA 0.630 58.112 57.345 0.229 0.000 1.266 49 W CB 0.047 29.596 29.460 0.149 0.000 1.112 49 W HN 0.662 nan 8.180 nan 0.000 0.576 50 E N 1.189 121.488 120.200 0.166 0.000 2.097 50 E HA -0.245 4.102 4.350 -0.004 0.000 0.196 50 E C 1.234 177.843 176.600 0.015 0.000 1.000 50 E CA 2.047 58.470 56.400 0.037 0.000 0.804 50 E CB -0.744 29.006 29.700 0.083 0.000 0.740 50 E HN 0.454 nan 8.360 nan 0.000 0.454 51 D N 1.460 121.906 120.400 0.077 0.000 2.077 51 D HA -0.079 4.558 4.640 -0.004 0.000 0.196 51 D C 2.022 178.323 176.300 0.001 0.000 0.986 51 D CA 1.721 55.762 54.000 0.069 0.000 0.829 51 D CB -0.434 40.444 40.800 0.129 0.000 0.983 51 D HN 0.206 nan 8.370 nan 0.000 0.453 52 A N 0.948 123.745 122.820 -0.039 0.000 1.896 52 A HA -0.231 4.086 4.320 -0.004 0.000 0.220 52 A C 2.222 179.500 177.584 -0.509 0.000 1.206 52 A CA 1.346 53.200 52.037 -0.304 0.000 0.647 52 A CB -1.038 17.668 19.000 -0.490 0.000 0.828 52 A HN 0.230 nan 8.150 nan 0.000 0.455 53 L N -2.511 118.340 121.223 -0.621 0.000 2.046 53 L HA -0.199 4.139 4.340 -0.004 0.000 0.208 53 L C 2.580 179.267 176.870 -0.305 0.000 1.077 53 L CA 2.167 56.649 54.840 -0.596 0.000 0.747 53 L CB -0.731 40.983 42.059 -0.575 0.000 0.896 53 L HN 0.656 nan 8.230 nan 0.000 0.432 54 Y N 0.566 120.711 120.300 -0.259 0.000 2.049 54 Y HA -0.335 4.212 4.550 -0.004 0.000 0.277 54 Y C 2.641 178.434 175.900 -0.178 0.000 1.143 54 Y CA 1.716 59.714 58.100 -0.170 0.000 1.115 54 Y CB -0.103 38.294 38.460 -0.104 0.000 0.975 54 Y HN -0.035 nan 8.280 nan 0.000 0.487 55 I N 0.525 121.160 120.570 0.108 0.000 2.113 55 I HA -0.395 3.772 4.170 -0.004 0.000 0.242 55 I C 2.414 178.463 176.117 -0.114 0.000 1.057 55 I CA 1.957 63.274 61.300 0.028 0.000 1.314 55 I CB -1.344 36.662 38.000 0.010 0.000 1.022 55 I HN 0.399 nan 8.210 nan 0.000 0.408 56 I N -0.031 120.327 120.570 -0.353 0.000 2.058 56 I HA -0.349 3.819 4.170 -0.004 0.000 0.235 56 I C 2.794 178.716 176.117 -0.325 0.000 1.053 56 I CA 1.620 62.523 61.300 -0.660 0.000 1.313 56 I CB -0.579 36.764 38.000 -1.094 0.000 1.039 56 I HN 0.193 nan 8.210 nan 0.000 0.396 57 R N 0.907 121.209 120.500 -0.330 0.000 2.196 57 R HA -0.286 4.051 4.340 -0.004 0.000 0.259 57 R C 2.273 178.451 176.300 -0.203 0.000 1.154 57 R CA 1.873 57.821 56.100 -0.252 0.000 0.976 57 R CB -0.109 30.012 30.300 -0.298 0.000 0.888 57 R HN 0.202 nan 8.270 nan 0.000 0.453 58 K N 0.257 120.519 120.400 -0.229 0.000 2.001 58 K HA -0.105 4.213 4.320 -0.004 0.000 0.208 58 K C 2.208 178.779 176.600 -0.048 0.000 1.048 58 K CA 1.552 57.735 56.287 -0.173 0.000 0.932 58 K CB -0.891 31.503 32.500 -0.177 0.000 0.715 58 K HN 0.337 nan 8.250 nan 0.000 0.437 59 C N 0.980 120.305 119.300 0.042 0.000 2.413 59 C HA -0.078 4.379 4.460 -0.004 0.000 0.276 59 C C 2.719 177.747 174.990 0.062 0.000 1.248 59 C CA 0.579 59.655 59.018 0.096 0.000 1.742 59 C CB -1.005 26.877 27.740 0.237 0.000 2.017 59 C HN 0.359 nan 8.230 nan 0.000 0.481 60 L N 0.626 121.881 121.223 0.053 0.000 2.492 60 L HA 0.013 4.350 4.340 -0.004 0.000 0.223 60 L C 1.915 178.747 176.870 -0.063 0.000 1.132 60 L CA 0.998 55.816 54.840 -0.036 0.000 0.850 60 L CB -0.425 41.621 42.059 -0.022 0.000 0.966 60 L HN 0.530 nan 8.230 nan 0.000 0.454 61 N N -1.026 117.648 118.700 -0.044 0.000 2.297 61 N HA 0.169 4.907 4.740 -0.004 0.000 0.208 61 N C 0.516 176.018 175.510 -0.012 0.000 1.176 61 N CA -0.154 52.871 53.050 -0.042 0.000 0.882 61 N CB 1.162 39.606 38.487 -0.071 0.000 1.134 61 N HN 0.137 nan 8.380 nan 0.000 0.489 62 L N 2.334 123.549 121.223 -0.012 0.000 2.578 62 L HA -0.013 4.324 4.340 -0.004 0.000 0.279 62 L C 0.359 177.266 176.870 0.061 0.000 1.227 62 L CA 0.520 55.361 54.840 0.001 0.000 0.900 62 L CB 0.340 42.387 42.059 -0.020 0.000 1.144 62 L HN -0.129 nan 8.230 nan 0.000 0.496 63 R N 5.293 125.842 120.500 0.082 0.000 2.522 63 R HA 0.245 4.582 4.340 -0.004 0.000 0.290 63 R C 0.281 176.723 176.300 0.237 0.000 1.216 63 R CA -0.151 56.050 56.100 0.167 0.000 1.250 63 R CB 0.366 30.761 30.300 0.158 0.000 1.143 63 R HN 0.624 nan 8.270 nan 0.000 0.553 64 L N 1.118 122.387 121.223 0.076 0.000 2.667 64 L HA 0.275 4.612 4.340 -0.004 0.000 0.232 64 L C -0.023 176.505 176.870 -0.569 0.000 1.138 64 L CA -0.044 54.725 54.840 -0.119 0.000 0.921 64 L CB 0.207 41.974 42.059 -0.487 0.000 1.180 64 L HN 0.420 nan 8.230 nan 0.000 0.487 65 W N 0.653 121.978 121.300 0.042 0.000 2.632 65 W HA 0.329 4.989 4.660 -0.001 0.000 0.328 65 W C -0.057 176.358 176.519 -0.174 0.000 1.044 65 W CA -0.979 56.310 57.345 -0.092 0.000 1.225 65 W CB 1.226 30.673 29.460 -0.020 0.000 1.396 65 W HN -0.047 nan 8.180 nan 0.000 0.499 66 N N 2.554 121.200 118.700 -0.090 0.000 2.263 66 N HA 0.090 4.827 4.740 -0.004 0.000 0.239 66 N C -0.075 175.437 175.510 0.003 0.000 1.317 66 N CA 0.369 53.340 53.050 -0.132 0.000 0.909 66 N CB 0.448 38.811 38.487 -0.208 0.000 1.171 66 N HN 0.414 nan 8.380 nan 0.000 0.492 67 N N 0.067 118.757 118.700 -0.017 0.000 3.993 67 N HA -0.010 4.727 4.740 -0.004 0.000 0.204 67 N C -1.084 174.420 175.510 -0.010 0.000 1.071 67 N CA -0.169 52.878 53.050 -0.004 0.000 1.076 67 N CB 1.029 39.519 38.487 0.005 0.000 1.644 67 N HN 0.473 nan 8.380 nan 0.000 0.650 68 D N 1.183 121.576 120.400 -0.011 0.000 3.393 68 D HA -0.325 4.313 4.640 -0.004 0.000 0.178 68 D C 1.176 177.469 176.300 -0.012 0.000 1.201 68 D CA 2.498 56.492 54.000 -0.010 0.000 1.086 68 D CB -1.049 39.748 40.800 -0.006 0.000 0.568 68 D HN 0.802 nan 8.370 nan 0.000 0.637 69 N N 0.026 118.721 118.700 -0.008 0.000 2.173 69 N HA -0.045 4.692 4.740 -0.004 0.000 0.184 69 N C 0.668 176.170 175.510 -0.014 0.000 1.025 69 N CA 1.816 54.860 53.050 -0.010 0.000 0.852 69 N CB -0.548 37.937 38.487 -0.004 0.000 0.998 69 N HN 0.564 nan 8.380 nan 0.000 0.427 70 K N 1.825 122.223 120.400 -0.002 0.000 2.472 70 K HA 0.001 4.319 4.320 -0.004 0.000 0.269 70 K C 0.616 177.206 176.600 -0.017 0.000 1.056 70 K CA 0.733 57.025 56.287 0.008 0.000 1.158 70 K CB -0.179 32.334 32.500 0.021 0.000 0.821 70 K HN 0.720 nan 8.250 nan 0.000 0.486 71 T N -0.386 114.156 114.554 -0.020 0.000 2.902 71 T HA 0.193 4.541 4.350 -0.004 0.000 0.280 71 T C -0.072 174.616 174.700 -0.021 0.000 0.992 71 T CA -0.734 61.272 62.100 -0.157 0.000 1.015 71 T CB 0.254 69.001 68.868 -0.201 0.000 1.044 71 T HN 0.791 nan 8.240 nan 0.000 0.520 72 W N 0.234 121.545 121.300 0.018 0.000 5.770 72 W HA -0.178 4.480 4.660 -0.003 0.000 0.389 72 W C 0.507 177.039 176.519 0.023 0.000 1.469 72 W CA 0.731 58.077 57.345 0.002 0.000 0.975 72 W CB -1.876 27.574 29.460 -0.017 0.000 2.622 72 W HN 0.983 nan 8.180 nan 0.000 1.500 73 D N -0.538 119.962 120.400 0.167 0.000 2.463 73 D HA 0.036 4.673 4.640 -0.004 0.000 0.237 73 D C 1.091 177.462 176.300 0.118 0.000 1.013 73 D CA 0.836 54.910 54.000 0.123 0.000 0.910 73 D CB 0.360 41.201 40.800 0.068 0.000 1.080 73 D HN -0.248 nan 8.370 nan 0.000 0.498 74 K N 0.715 121.209 120.400 0.156 0.000 2.267 74 K HA 0.386 4.704 4.320 -0.004 0.000 0.246 74 K C -0.548 176.221 176.600 0.281 0.000 0.954 74 K CA -0.706 55.663 56.287 0.137 0.000 0.824 74 K CB 1.705 34.227 32.500 0.037 0.000 1.167 74 K HN 0.197 nan 8.250 nan 0.000 0.431 75 N N -1.812 116.999 118.700 0.185 0.000 2.671 75 N HA 0.203 4.940 4.740 -0.004 0.000 0.303 75 N C 0.676 176.269 175.510 0.139 0.000 1.277 75 N CA -0.863 52.360 53.050 0.288 0.000 0.933 75 N CB 0.127 38.692 38.487 0.130 0.000 1.190 75 N HN 0.074 nan 8.380 nan 0.000 0.600 76 V N -0.472 119.575 119.914 0.221 0.000 2.759 76 V HA -0.104 4.013 4.120 -0.004 0.000 0.256 76 V C 1.716 177.654 176.094 -0.261 0.000 1.080 76 V CA 1.693 63.977 62.300 -0.027 0.000 1.101 76 V CB -0.783 31.117 31.823 0.129 0.000 0.698 76 V HN 0.618 nan 8.190 nan 0.000 0.477 77 K N -0.646 119.603 120.400 -0.251 0.000 2.128 77 K HA -0.047 4.271 4.320 -0.004 0.000 0.202 77 K C 1.792 178.348 176.600 -0.073 0.000 1.050 77 K CA 1.227 57.379 56.287 -0.225 0.000 0.966 77 K CB -0.204 32.190 32.500 -0.176 0.000 0.759 77 K HN 0.515 nan 8.250 nan 0.000 0.454 78 D N 1.797 122.133 120.400 -0.107 0.000 2.120 78 D HA -0.205 4.432 4.640 -0.004 0.000 0.191 78 D C 1.847 178.021 176.300 -0.210 0.000 0.994 78 D CA 1.230 55.160 54.000 -0.116 0.000 0.838 78 D CB -0.487 40.249 40.800 -0.106 0.000 0.976 78 D HN 0.118 nan 8.370 nan 0.000 0.447 79 L N 0.362 121.336 121.223 -0.415 0.000 2.642 79 L HA -0.073 4.264 4.340 -0.004 0.000 0.236 79 L C 0.489 176.997 176.870 -0.603 0.000 1.169 79 L CA 0.157 54.560 54.840 -0.729 0.000 0.851 79 L CB -0.791 40.332 42.059 -1.561 0.000 0.968 79 L HN 0.144 nan 8.230 nan 0.000 0.453 80 N N -0.417 118.129 118.700 -0.256 0.000 2.738 80 N HA -0.239 4.498 4.740 -0.004 0.000 0.249 80 N C -0.469 175.130 175.510 0.148 0.000 1.047 80 N CA 0.575 53.639 53.050 0.024 0.000 0.707 80 N CB -0.816 37.670 38.487 -0.002 0.000 0.937 80 N HN 0.190 nan 8.380 nan 0.000 0.545 81 Y N 0.464 120.760 120.300 -0.008 0.000 2.534 81 Y HA 0.525 5.071 4.550 -0.006 0.000 0.338 81 Y C 1.195 177.155 175.900 0.099 0.000 1.279 81 Y CA -0.941 57.126 58.100 -0.056 0.000 1.436 81 Y CB 0.517 38.825 38.460 -0.253 0.000 1.573 81 Y HN 0.097 nan 8.280 nan 0.000 0.567 82 E N 0.265 120.590 120.200 0.208 0.000 2.299 82 E HA 0.622 4.970 4.350 -0.004 0.000 0.265 82 E C -1.780 174.862 176.600 0.070 0.000 0.911 82 E CA -0.907 55.579 56.400 0.143 0.000 0.789 82 E CB 2.103 31.832 29.700 0.049 0.000 1.246 82 E HN 0.153 nan 8.360 nan 0.000 0.427 83 L N 1.865 123.094 121.223 0.010 0.000 2.349 83 L HA 0.360 4.697 4.340 -0.004 0.000 0.278 83 L C -1.168 175.612 176.870 -0.150 0.000 0.996 83 L CA -0.556 54.221 54.840 -0.104 0.000 0.825 83 L CB 1.320 43.237 42.059 -0.236 0.000 1.243 83 L HN 0.409 nan 8.230 nan 0.000 0.412 84 L N 4.943 126.072 121.223 -0.156 0.000 2.272 84 L HA 0.614 4.952 4.340 -0.004 0.000 0.289 84 L C -0.869 175.880 176.870 -0.203 0.000 1.032 84 L CA 0.038 54.785 54.840 -0.154 0.000 0.810 84 L CB 0.557 42.531 42.059 -0.141 0.000 1.205 84 L HN 0.328 nan 8.230 nan 0.000 0.422 85 I N 6.664 127.150 120.570 -0.140 0.000 2.354 85 I HA 0.441 4.608 4.170 -0.004 0.000 0.292 85 I C -0.479 175.696 176.117 0.096 0.000 0.989 85 I CA -0.523 60.722 61.300 -0.093 0.000 1.188 85 I CB 1.580 39.481 38.000 -0.165 0.000 1.342 85 I HN 0.291 nan 8.210 nan 0.000 0.457 86 V N 4.470 124.448 119.914 0.106 0.000 2.588 86 V HA 0.321 4.438 4.120 -0.004 0.000 0.304 86 V C 0.311 176.590 176.094 0.309 0.000 1.042 86 V CA -0.842 61.567 62.300 0.183 0.000 0.877 86 V CB 1.970 33.849 31.823 0.094 0.000 0.996 86 V HN 0.807 nan 8.190 nan 0.000 0.425 87 S N 3.240 119.106 115.700 0.277 0.000 2.488 87 S HA 0.267 4.734 4.470 -0.004 0.000 0.278 87 S C -0.187 174.538 174.600 0.210 0.000 1.259 87 S CA -0.015 58.348 58.200 0.271 0.000 1.061 87 S CB 0.276 63.550 63.200 0.124 0.000 0.910 87 S HN 0.755 nan 8.310 nan 0.000 0.491 88 Q N 4.672 124.615 119.800 0.237 0.000 2.932 88 Q HA 0.317 4.655 4.340 -0.004 0.000 0.248 88 Q C 0.082 176.121 176.000 0.066 0.000 0.982 88 Q CA -0.473 55.386 55.803 0.093 0.000 0.730 88 Q CB 0.008 28.807 28.738 0.101 0.000 1.249 88 Q HN 0.838 nan 8.270 nan 0.000 0.476 89 F N -0.364 119.628 119.950 0.071 0.000 2.722 89 F HA 0.090 4.615 4.527 -0.005 0.000 0.298 89 F C 1.365 177.239 175.800 0.123 0.000 1.175 89 F CA 0.905 58.987 58.000 0.138 0.000 1.462 89 F CB -0.353 38.664 39.000 0.029 0.000 1.111 89 F HN 0.331 nan 8.300 nan 0.000 0.592 90 T N -1.646 112.558 114.554 -0.582 0.000 3.055 90 T HA 0.073 4.420 4.350 -0.004 0.000 0.265 90 T C 1.534 176.212 174.700 -0.037 0.000 1.111 90 T CA 0.588 62.500 62.100 -0.314 0.000 1.118 90 T CB -0.721 67.888 68.868 -0.433 0.000 0.909 90 T HN 0.513 nan 8.240 nan 0.000 0.501 91 L N -0.711 120.443 121.223 -0.116 0.000 2.622 91 L HA 0.232 4.569 4.340 -0.004 0.000 0.233 91 L C 1.193 177.875 176.870 -0.314 0.000 1.156 91 L CA 0.564 55.288 54.840 -0.193 0.000 0.866 91 L CB -0.569 41.325 42.059 -0.275 0.000 0.980 91 L HN 0.199 nan 8.230 nan 0.000 0.448 92 F N -0.477 119.594 119.950 0.202 0.000 2.678 92 F HA 0.266 4.791 4.527 -0.004 0.000 0.305 92 F C 1.958 177.882 175.800 0.206 0.000 1.090 92 F CA -0.735 57.393 58.000 0.214 0.000 1.272 92 F CB -0.208 38.924 39.000 0.220 0.000 1.060 92 F HN -0.080 nan 8.300 nan 0.000 0.576 93 G N 2.232 111.246 108.800 0.356 0.000 2.608 93 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.283 93 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.283 93 G C 0.443 175.312 174.900 -0.050 0.000 0.648 93 G CA -0.141 44.993 45.100 0.058 0.000 2.117 93 G HN 0.180 nan 8.290 nan 0.000 0.545 94 N N 1.035 119.722 118.700 -0.020 0.000 2.294 94 N HA -0.066 4.671 4.740 -0.004 0.000 0.263 94 N C 1.219 176.672 175.510 -0.095 0.000 1.281 94 N CA 1.233 54.268 53.050 -0.025 0.000 0.846 94 N CB 0.707 39.194 38.487 0.001 0.000 1.061 94 N HN 0.366 nan 8.380 nan 0.000 0.478 95 T N -0.591 113.925 114.554 -0.063 0.000 3.058 95 T HA 0.171 4.519 4.350 -0.004 0.000 0.278 95 T C 1.729 176.401 174.700 -0.047 0.000 0.974 95 T CA 0.349 62.406 62.100 -0.072 0.000 0.893 95 T CB 0.049 68.875 68.868 -0.070 0.000 1.138 95 T HN 0.489 nan 8.240 nan 0.000 0.529 96 K N 1.529 121.911 120.400 -0.030 0.000 2.228 96 K HA 0.139 4.456 4.320 -0.004 0.000 0.205 96 K C 1.292 177.880 176.600 -0.020 0.000 1.045 96 K CA 1.859 58.135 56.287 -0.017 0.000 0.931 96 K CB -1.397 31.103 32.500 -0.001 0.000 0.727 96 K HN 0.965 nan 8.250 nan 0.000 0.458 97 K N 0.115 120.498 120.400 -0.028 0.000 2.483 97 K HA 0.591 4.908 4.320 -0.004 0.000 0.256 97 K C 0.852 177.427 176.600 -0.041 0.000 0.961 97 K CA 0.031 56.301 56.287 -0.028 0.000 0.873 97 K CB -0.191 32.296 32.500 -0.022 0.000 1.107 97 K HN 1.619 nan 8.250 nan 0.000 0.432 98 G N 1.631 110.410 108.800 -0.036 0.000 2.692 98 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.248 98 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.248 98 G C 0.148 175.018 174.900 -0.051 0.000 1.340 98 G CA 0.317 45.394 45.100 -0.039 0.000 0.896 98 G HN 1.049 nan 8.290 nan 0.000 0.570 99 N N 0.565 119.235 118.700 -0.050 0.000 2.338 99 N HA 0.527 5.265 4.740 -0.004 0.000 0.251 99 N C 0.348 175.820 175.510 -0.063 0.000 1.199 99 N CA 0.857 53.876 53.050 -0.053 0.000 0.879 99 N CB 1.176 39.642 38.487 -0.036 0.000 1.159 99 N HN 0.943 nan 8.380 nan 0.000 0.514 100 K N 1.182 121.530 120.400 -0.086 0.000 2.527 100 K HA 0.460 4.777 4.320 -0.004 0.000 0.240 100 K C -2.729 173.744 176.600 -0.212 0.000 0.989 100 K CA -1.817 54.406 56.287 -0.106 0.000 0.985 100 K CB -0.131 32.326 32.500 -0.072 0.000 1.221 100 K HN -0.071 nan 8.250 nan 0.000 0.458 101 P HA -0.066 nan 4.420 nan 0.000 0.242 101 P C -0.277 176.465 177.300 -0.929 0.000 1.116 101 P CA 0.065 62.830 63.100 -0.559 0.000 0.954 101 P CB 0.067 31.411 31.700 -0.593 0.000 0.908 102 D N 1.855 121.919 120.400 -0.559 0.000 2.548 102 D HA -0.116 4.521 4.640 -0.004 0.000 0.231 102 D C -0.112 175.815 176.300 -0.621 0.000 1.142 102 D CA 0.668 54.367 54.000 -0.503 0.000 0.866 102 D CB 0.282 40.930 40.800 -0.253 0.000 1.190 102 D HN 0.192 nan 8.370 nan 0.000 0.469 103 F N 1.009 120.881 119.950 -0.130 0.000 2.798 103 F HA 0.143 4.667 4.527 -0.004 0.000 0.328 103 F C 1.596 177.432 175.800 0.060 0.000 1.098 103 F CA -0.443 57.585 58.000 0.046 0.000 1.172 103 F CB -0.085 39.001 39.000 0.143 0.000 1.072 103 F HN 0.451 nan 8.300 nan 0.000 0.555 104 H N 0.274 119.441 119.070 0.161 0.000 2.489 104 H HA -0.042 4.512 4.556 -0.004 0.000 0.295 104 H C 2.191 177.506 175.328 -0.022 0.000 1.082 104 H CA 1.148 57.235 56.048 0.066 0.000 1.295 104 H CB -0.210 29.574 29.762 0.036 0.000 1.380 104 H HN 0.281 nan 8.280 nan 0.000 0.548 105 L N -0.037 121.221 121.223 0.059 0.000 2.395 105 L HA 0.103 4.440 4.340 -0.004 0.000 0.218 105 L C 1.210 177.705 176.870 -0.625 0.000 1.130 105 L CA 0.013 54.714 54.840 -0.232 0.000 0.826 105 L CB -0.051 41.936 42.059 -0.120 0.000 0.941 105 L HN 0.101 nan 8.230 nan 0.000 0.451 106 A N 0.569 123.236 122.820 -0.254 0.000 2.388 106 A HA 0.123 4.440 4.320 -0.004 0.000 0.257 106 A C 0.279 177.781 177.584 -0.136 0.000 1.095 106 A CA -0.251 51.641 52.037 -0.241 0.000 0.791 106 A CB 0.220 19.426 19.000 0.344 0.000 1.029 106 A HN 0.090 nan 8.150 nan 0.000 0.489 107 K N 2.607 122.946 120.400 -0.103 0.000 2.402 107 K HA -0.019 4.298 4.320 -0.004 0.000 0.285 107 K C 0.191 176.814 176.600 0.038 0.000 1.054 107 K CA -0.069 56.207 56.287 -0.017 0.000 1.001 107 K CB 0.278 32.808 32.500 0.049 0.000 0.946 107 K HN 0.817 nan 8.250 nan 0.000 0.473 108 E N 5.618 125.823 120.200 0.008 0.000 3.495 108 E HA -0.154 4.193 4.350 -0.004 0.000 0.272 108 E C -1.867 174.760 176.600 0.045 0.000 0.845 108 E CA -0.352 56.053 56.400 0.010 0.000 0.974 108 E CB 0.634 30.334 29.700 -0.000 0.000 0.919 108 E HN 0.429 nan 8.360 nan 0.000 0.556 109 P HA -0.086 nan 4.420 nan 0.000 0.229 109 P C 0.652 178.071 177.300 0.198 0.000 1.150 109 P CA 0.703 63.882 63.100 0.131 0.000 0.765 109 P CB 0.275 31.947 31.700 -0.047 0.000 0.783 110 N N -0.378 118.375 118.700 0.088 0.000 2.278 110 N HA -0.048 4.690 4.740 -0.004 0.000 0.181 110 N C 1.491 177.008 175.510 0.013 0.000 1.023 110 N CA 1.051 54.134 53.050 0.055 0.000 0.862 110 N CB 0.068 38.572 38.487 0.030 0.000 1.003 110 N HN 0.311 nan 8.380 nan 0.000 0.431 111 E N 1.367 121.575 120.200 0.015 0.000 2.112 111 E HA 0.101 4.448 4.350 -0.004 0.000 0.190 111 E C 2.051 178.670 176.600 0.033 0.000 0.979 111 E CA 0.722 57.127 56.400 0.009 0.000 0.814 111 E CB -0.178 29.517 29.700 -0.008 0.000 0.762 111 E HN 0.194 nan 8.360 nan 0.000 0.460 112 A N 2.092 124.952 122.820 0.067 0.000 1.929 112 A HA -0.289 4.028 4.320 -0.004 0.000 0.221 112 A C 2.230 179.780 177.584 -0.056 0.000 1.211 112 A CA 1.944 54.072 52.037 0.151 0.000 0.657 112 A CB -0.956 18.214 19.000 0.283 0.000 0.827 112 A HN 0.311 nan 8.150 nan 0.000 0.462 113 L N -0.849 120.077 121.223 -0.495 0.000 1.933 113 L HA -0.174 4.163 4.340 -0.004 0.000 0.220 113 L C 2.229 178.971 176.870 -0.213 0.000 1.078 113 L CA 2.494 56.818 54.840 -0.860 0.000 0.773 113 L CB -0.531 41.054 42.059 -0.790 0.000 0.890 113 L HN 0.347 nan 8.230 nan 0.000 0.434 114 I N -0.915 119.611 120.570 -0.074 0.000 2.502 114 I HA -0.298 3.869 4.170 -0.004 0.000 0.258 114 I C 2.040 178.253 176.117 0.161 0.000 1.172 114 I CA 1.186 62.508 61.300 0.036 0.000 1.430 114 I CB -0.624 37.394 38.000 0.030 0.000 1.086 114 I HN 0.419 nan 8.210 nan 0.000 0.440 115 F N 0.111 120.075 119.950 0.023 0.000 2.074 115 F HA -0.222 4.303 4.527 -0.004 0.000 0.293 115 F C 2.479 178.387 175.800 0.180 0.000 1.116 115 F CA 1.934 59.998 58.000 0.107 0.000 1.212 115 F CB -1.293 37.790 39.000 0.139 0.000 0.998 115 F HN 0.258 nan 8.300 nan 0.000 0.471 116 Y N 1.134 121.463 120.300 0.049 0.000 2.256 116 Y HA -0.279 4.269 4.550 -0.004 0.000 0.288 116 Y C 2.244 178.143 175.900 -0.003 0.000 1.155 116 Y CA 1.954 60.051 58.100 -0.004 0.000 1.203 116 Y CB -0.565 37.909 38.460 0.024 0.000 0.980 116 Y HN 0.060 nan 8.280 nan 0.000 0.530 117 N N 0.609 119.437 118.700 0.214 0.000 2.223 117 N HA -0.185 4.552 4.740 -0.004 0.000 0.185 117 N C 2.007 177.541 175.510 0.040 0.000 1.016 117 N CA 1.994 55.117 53.050 0.122 0.000 0.863 117 N CB -0.345 38.195 38.487 0.087 0.000 0.983 117 N HN 0.580 nan 8.380 nan 0.000 0.429 118 K N 0.950 121.362 120.400 0.020 0.000 2.228 118 K HA 0.110 4.427 4.320 -0.004 0.000 0.202 118 K C 2.029 178.696 176.600 0.111 0.000 1.051 118 K CA 0.441 56.731 56.287 0.006 0.000 0.960 118 K CB -0.537 31.899 32.500 -0.107 0.000 0.743 118 K HN 0.164 nan 8.250 nan 0.000 0.458 119 I N 0.344 120.907 120.570 -0.012 0.000 2.333 119 I HA -0.121 4.047 4.170 -0.004 0.000 0.246 119 I C 2.012 178.110 176.117 -0.032 0.000 1.106 119 I CA 0.414 61.660 61.300 -0.089 0.000 1.411 119 I CB -0.060 37.786 38.000 -0.257 0.000 1.082 119 I HN 0.116 nan 8.210 nan 0.000 0.420 120 I N 1.106 121.610 120.570 -0.110 0.000 2.248 120 I HA -0.323 3.844 4.170 -0.004 0.000 0.248 120 I C 2.004 178.183 176.117 0.103 0.000 1.107 120 I CA 1.832 63.129 61.300 -0.006 0.000 1.373 120 I CB -1.274 36.664 38.000 -0.103 0.000 1.055 120 I HN 0.253 nan 8.210 nan 0.000 0.418 121 D N 0.187 120.632 120.400 0.076 0.000 2.117 121 D HA -0.191 4.447 4.640 -0.004 0.000 0.198 121 D C 2.187 178.554 176.300 0.113 0.000 0.982 121 D CA 0.943 54.998 54.000 0.092 0.000 0.828 121 D CB 0.068 40.914 40.800 0.076 0.000 0.967 121 D HN 0.189 nan 8.370 nan 0.000 0.464 122 E N -0.470 119.797 120.200 0.110 0.000 2.047 122 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 122 E C 1.689 178.271 176.600 -0.031 0.000 0.987 122 E CA 0.763 57.180 56.400 0.028 0.000 0.799 122 E CB -0.367 29.262 29.700 -0.118 0.000 0.752 122 E HN 0.211 nan 8.360 nan 0.000 0.449 123 F N 1.217 121.157 119.950 -0.017 0.000 2.063 123 F HA -0.265 4.259 4.527 -0.005 0.000 0.298 123 F C 2.264 178.098 175.800 0.057 0.000 1.109 123 F CA 1.804 59.807 58.000 0.004 0.000 1.212 123 F CB -0.470 38.520 39.000 -0.016 0.000 0.973 123 F HN 0.027 nan 8.300 nan 0.000 0.480 124 K N 0.013 120.554 120.400 0.235 0.000 2.002 124 K HA -0.197 4.120 4.320 -0.004 0.000 0.209 124 K C 2.392 179.052 176.600 0.099 0.000 1.048 124 K CA 1.946 58.314 56.287 0.136 0.000 0.930 124 K CB -0.493 32.060 32.500 0.088 0.000 0.714 124 K HN 0.243 nan 8.250 nan 0.000 0.438 125 K N 1.450 121.902 120.400 0.087 0.000 2.362 125 K HA -0.142 4.176 4.320 -0.004 0.000 0.200 125 K C 1.777 178.417 176.600 0.066 0.000 1.046 125 K CA 1.363 57.689 56.287 0.065 0.000 0.952 125 K CB -0.341 32.197 32.500 0.064 0.000 0.753 125 K HN 0.306 nan 8.250 nan 0.000 0.466 126 Q N -2.394 117.457 119.800 0.086 0.000 2.263 126 Q HA 0.088 4.425 4.340 -0.004 0.000 0.196 126 Q C 1.642 177.745 176.000 0.171 0.000 0.965 126 Q CA 0.611 56.466 55.803 0.086 0.000 0.851 126 Q CB -0.008 28.748 28.738 0.030 0.000 0.948 126 Q HN 0.662 nan 8.270 nan 0.000 0.516 127 Y N 1.364 121.699 120.300 0.058 0.000 2.618 127 Y HA 0.112 4.660 4.550 -0.004 0.000 0.236 127 Y C 0.476 176.399 175.900 0.038 0.000 0.993 127 Y CA 0.589 58.721 58.100 0.054 0.000 1.043 127 Y CB 0.041 38.551 38.460 0.084 0.000 1.041 127 Y HN 0.092 nan 8.280 nan 0.000 0.468 128 N N -0.815 117.824 118.700 -0.101 0.000 2.710 128 N HA 0.094 4.831 4.740 -0.004 0.000 0.257 128 N C -0.246 175.196 175.510 -0.114 0.000 1.327 128 N CA 0.528 53.470 53.050 -0.181 0.000 0.861 128 N CB 0.674 38.956 38.487 -0.341 0.000 1.532 128 N HN 0.425 nan 8.380 nan 0.000 0.499 129 D N 0.287 120.646 120.400 -0.068 0.000 2.263 129 D HA -0.174 4.463 4.640 -0.004 0.000 0.208 129 D C 1.056 177.327 176.300 -0.049 0.000 0.971 129 D CA 1.790 55.771 54.000 -0.033 0.000 0.867 129 D CB -0.340 40.448 40.800 -0.020 0.000 0.929 129 D HN 0.745 nan 8.370 nan 0.000 0.492 130 D N -1.079 119.264 120.400 -0.095 0.000 2.216 130 D HA -0.021 4.616 4.640 -0.004 0.000 0.208 130 D C 1.763 178.013 176.300 -0.083 0.000 0.960 130 D CA 0.515 54.465 54.000 -0.084 0.000 0.861 130 D CB 0.207 40.947 40.800 -0.100 0.000 0.985 130 D HN 0.106 nan 8.370 nan 0.000 0.493 131 K N 0.127 120.445 120.400 -0.136 0.000 2.437 131 K HA 0.132 4.450 4.320 -0.004 0.000 0.198 131 K C -0.221 176.395 176.600 0.026 0.000 1.024 131 K CA 0.015 56.257 56.287 -0.075 0.000 1.148 131 K CB 1.140 33.511 32.500 -0.215 0.000 0.860 131 K HN 0.287 nan 8.250 nan 0.000 0.515 132 I N 2.264 122.835 120.570 0.001 0.000 2.405 132 I HA 0.144 4.312 4.170 -0.004 0.000 0.280 132 I C 0.343 176.445 176.117 -0.025 0.000 1.027 132 I CA -0.449 60.844 61.300 -0.012 0.000 1.161 132 I CB 0.935 38.939 38.000 0.007 0.000 1.300 132 I HN -0.130 nan 8.210 nan 0.000 0.463 133 K N 7.105 127.484 120.400 -0.036 0.000 2.123 133 K HA 0.939 5.256 4.320 -0.004 0.000 0.248 133 K C -0.566 176.024 176.600 -0.016 0.000 0.969 133 K CA -0.468 55.808 56.287 -0.019 0.000 0.882 133 K CB 2.220 34.709 32.500 -0.017 0.000 1.080 133 K HN 0.715 nan 8.250 nan 0.000 0.441 134 I N -1.991 118.598 120.570 0.032 0.000 3.074 134 I HA 0.825 4.992 4.170 -0.004 0.000 0.310 134 I C 0.443 176.618 176.117 0.098 0.000 1.153 134 I CA -1.289 60.069 61.300 0.097 0.000 0.993 134 I CB 2.331 40.449 38.000 0.197 0.000 1.237 134 I HN 0.685 nan 8.210 nan 0.000 0.443 135 G N 1.600 110.475 108.800 0.125 0.000 2.525 135 G HA2 0.394 4.351 3.960 -0.004 0.000 0.287 135 G HA3 0.394 4.351 3.960 -0.004 0.000 0.287 135 G C -1.055 173.902 174.900 0.095 0.000 1.350 135 G CA -0.794 44.354 45.100 0.081 0.000 1.039 135 G HN 0.754 nan 8.290 nan 0.000 0.513 136 K N -0.320 120.113 120.400 0.056 0.000 2.234 136 K HA 0.342 4.659 4.320 -0.004 0.000 0.277 136 K C -0.848 175.774 176.600 0.037 0.000 1.038 136 K CA -0.591 55.735 56.287 0.064 0.000 0.888 136 K CB 0.780 33.311 32.500 0.052 0.000 1.091 136 K HN 0.295 nan 8.250 nan 0.000 0.467 137 F N 2.784 122.676 119.950 -0.096 0.000 2.471 137 F HA 0.241 4.765 4.527 -0.005 0.000 0.353 137 F C 1.365 177.119 175.800 -0.075 0.000 1.113 137 F CA 1.597 59.500 58.000 -0.163 0.000 1.262 137 F CB 0.821 39.663 39.000 -0.263 0.000 1.146 137 F HN 0.877 nan 8.300 nan 0.000 0.578 138 G N 3.605 111.768 108.800 -1.063 0.000 2.270 138 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.268 138 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.268 138 G C 0.303 175.058 174.900 -0.242 0.000 0.982 138 G CA 0.380 45.081 45.100 -0.666 0.000 0.628 138 G HN 0.741 nan 8.290 nan 0.000 0.544 139 N N -0.460 118.154 118.700 -0.143 0.000 2.524 139 N HA 0.394 5.131 4.740 -0.004 0.000 0.283 139 N C -0.486 175.034 175.510 0.017 0.000 1.142 139 N CA -0.498 52.541 53.050 -0.019 0.000 0.984 139 N CB 0.790 39.285 38.487 0.013 0.000 1.155 139 N HN 0.246 nan 8.380 nan 0.000 0.467 140 Y N 2.405 122.687 120.300 -0.031 0.000 2.480 140 Y HA 0.185 4.732 4.550 -0.004 0.000 0.341 140 Y C -0.347 175.552 175.900 -0.001 0.000 1.031 140 Y CA -0.002 58.090 58.100 -0.013 0.000 1.295 140 Y CB 0.307 38.763 38.460 -0.007 0.000 1.162 140 Y HN 0.416 nan 8.280 nan 0.000 0.523 141 M N 4.637 123.876 119.600 -0.601 0.000 2.706 141 M HA 0.312 4.789 4.480 -0.004 0.000 0.304 141 M C -0.923 175.032 176.300 -0.576 0.000 1.217 141 M CA -0.778 54.266 55.300 -0.427 0.000 0.922 141 M CB 1.590 34.072 32.600 -0.196 0.000 1.637 141 M HN 0.700 nan 8.290 nan 0.000 0.492 142 N N 0.869 119.423 118.700 -0.242 0.000 2.504 142 N HA 0.520 5.258 4.740 -0.004 0.000 0.280 142 N C -1.981 173.494 175.510 -0.058 0.000 1.052 142 N CA -0.235 52.732 53.050 -0.137 0.000 0.887 142 N CB 0.936 39.399 38.487 -0.040 0.000 1.323 142 N HN 0.521 nan 8.380 nan 0.000 0.509 143 I N 1.882 122.434 120.570 -0.030 0.000 2.405 143 I HA 0.265 4.433 4.170 -0.004 0.000 0.280 143 I C -0.552 175.585 176.117 0.033 0.000 1.027 143 I CA -0.821 60.490 61.300 0.017 0.000 1.161 143 I CB 1.224 39.266 38.000 0.069 0.000 1.300 143 I HN 0.309 nan 8.210 nan 0.000 0.463 144 D N 6.525 126.937 120.400 0.020 0.000 2.358 144 D HA 0.170 4.807 4.640 -0.004 0.000 0.258 144 D C -0.326 175.991 176.300 0.027 0.000 1.223 144 D CA 0.297 54.311 54.000 0.022 0.000 0.886 144 D CB 1.956 42.763 40.800 0.013 0.000 1.120 144 D HN 0.087 nan 8.370 nan 0.000 0.482 145 V N 3.139 123.077 119.914 0.041 0.000 2.378 145 V HA 0.162 4.279 4.120 -0.004 0.000 0.288 145 V C 0.403 176.516 176.094 0.032 0.000 1.016 145 V CA -0.705 61.621 62.300 0.043 0.000 0.840 145 V CB 1.891 33.767 31.823 0.088 0.000 0.994 145 V HN 0.415 nan 8.190 nan 0.000 0.431 146 T N 4.867 119.431 114.554 0.018 0.000 2.782 146 T HA 0.200 4.548 4.350 -0.004 0.000 0.298 146 T C 0.355 175.069 174.700 0.023 0.000 0.944 146 T CA -0.253 61.856 62.100 0.015 0.000 1.001 146 T CB -0.444 68.426 68.868 0.003 0.000 0.932 146 T HN 0.535 nan 8.240 nan 0.000 0.524 147 N N 3.408 122.128 118.700 0.033 0.000 2.468 147 N HA -0.001 4.737 4.740 -0.004 0.000 0.265 147 N C -0.182 175.351 175.510 0.037 0.000 1.199 147 N CA -0.018 53.056 53.050 0.041 0.000 0.928 147 N CB 0.887 39.401 38.487 0.045 0.000 1.059 147 N HN 0.557 nan 8.380 nan 0.000 0.467 148 D N 2.188 122.617 120.400 0.048 0.000 2.639 148 D HA 0.337 4.974 4.640 -0.004 0.000 0.233 148 D C 0.757 177.081 176.300 0.041 0.000 1.161 148 D CA -0.318 53.717 54.000 0.059 0.000 1.003 148 D CB -0.354 40.513 40.800 0.113 0.000 1.034 148 D HN 0.762 nan 8.370 nan 0.000 0.514 149 G N 2.755 111.572 108.800 0.027 0.000 4.314 149 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.131 149 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.131 149 G C -1.891 173.022 174.900 0.022 0.000 1.870 149 G CA -0.399 44.710 45.100 0.015 0.000 0.933 149 G HN 0.465 nan 8.290 nan 0.000 0.294 150 P HA 0.718 nan 4.420 nan 0.000 0.276 150 P C -1.186 176.138 177.300 0.039 0.000 1.244 150 P CA -0.266 62.854 63.100 0.033 0.000 0.801 150 P CB 2.238 33.959 31.700 0.034 0.000 1.006 151 V N 1.384 121.319 119.914 0.033 0.000 2.531 151 V HA 0.430 4.548 4.120 -0.004 0.000 0.301 151 V C -0.284 175.832 176.094 0.037 0.000 1.034 151 V CA -0.222 62.104 62.300 0.044 0.000 0.865 151 V CB 2.094 33.937 31.823 0.033 0.000 0.995 151 V HN 0.765 nan 8.190 nan 0.000 0.424 152 T N 6.224 120.804 114.554 0.044 0.000 2.881 152 T HA 0.665 5.012 4.350 -0.004 0.000 0.290 152 T C -0.979 173.745 174.700 0.041 0.000 1.000 152 T CA -0.387 61.744 62.100 0.051 0.000 0.978 152 T CB 1.444 70.345 68.868 0.055 0.000 0.997 152 T HN 0.280 nan 8.240 nan 0.000 0.443 153 I N 3.228 123.831 120.570 0.054 0.000 2.534 153 I HA 0.360 4.528 4.170 -0.004 0.000 0.288 153 I C -1.050 175.134 176.117 0.112 0.000 1.077 153 I CA -1.126 60.205 61.300 0.051 0.000 1.051 153 I CB 1.885 39.886 38.000 0.001 0.000 1.234 153 I HN 0.750 nan 8.210 nan 0.000 0.425 154 Y N 7.193 127.487 120.300 -0.010 0.000 2.360 154 Y HA 0.748 5.295 4.550 -0.004 0.000 0.337 154 Y C -0.848 175.054 175.900 0.004 0.000 1.039 154 Y CA -0.514 57.584 58.100 -0.003 0.000 1.109 154 Y CB 1.490 39.940 38.460 -0.017 0.000 1.201 154 Y HN 0.431 nan 8.280 nan 0.000 0.458 155 I N 5.578 125.865 120.570 -0.473 0.000 2.533 155 I HA 0.259 4.426 4.170 -0.004 0.000 0.290 155 I C -1.412 174.269 176.117 -0.727 0.000 1.056 155 I CA -0.869 60.232 61.300 -0.331 0.000 1.057 155 I CB 1.951 39.900 38.000 -0.085 0.000 1.240 155 I HN 0.560 nan 8.210 nan 0.000 0.423 156 D N 3.283 123.445 120.400 -0.398 0.000 2.278 156 D HA 0.238 4.876 4.640 -0.004 0.000 0.245 156 D C 0.952 177.134 176.300 -0.196 0.000 1.052 156 D CA -0.317 53.525 54.000 -0.263 0.000 0.834 156 D CB 2.134 42.983 40.800 0.082 0.000 1.194 156 D HN 0.676 nan 8.370 nan 0.000 0.481 157 T N 0.721 115.122 114.554 -0.256 0.000 3.072 157 T HA -0.087 4.260 4.350 -0.004 0.000 0.266 157 T C 1.221 175.879 174.700 -0.069 0.000 1.127 157 T CA 0.848 62.776 62.100 -0.286 0.000 1.107 157 T CB -0.101 68.628 68.868 -0.231 0.000 0.910 157 T HN 0.378 nan 8.240 nan 0.000 0.513 158 H N 1.339 120.371 119.070 -0.064 0.000 2.465 158 H HA 0.176 4.729 4.556 -0.004 0.000 0.289 158 H C 1.906 177.219 175.328 -0.025 0.000 1.022 158 H CA 0.328 56.352 56.048 -0.038 0.000 1.340 158 H CB -0.353 29.413 29.762 0.008 0.000 1.437 158 H HN 0.362 nan 8.280 nan 0.000 0.539 159 D N 0.872 121.340 120.400 0.113 0.000 2.092 159 D HA -0.118 4.519 4.640 -0.004 0.000 0.193 159 D C 1.428 177.736 176.300 0.014 0.000 0.994 159 D CA 0.551 54.593 54.000 0.069 0.000 0.828 159 D CB -0.022 40.831 40.800 0.090 0.000 0.963 159 D HN 0.139 nan 8.370 nan 0.000 0.450 160 I N 0.000 120.544 120.570 -0.044 0.000 2.984 160 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 160 I CA 0.000 61.239 61.300 -0.101 0.000 1.566 160 I CB 0.000 37.820 38.000 -0.300 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494