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 3ko7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.426 55.300 0.210 0.000 0.988 1 M CB 0.000 32.745 32.600 0.242 0.000 1.302 2 R N 0.898 121.489 120.500 0.152 0.000 2.740 2 R HA 0.979 5.319 4.340 0.000 0.000 0.282 2 R C -1.573 174.727 176.300 -0.000 0.000 0.969 2 R CA -1.041 55.010 56.100 -0.083 0.000 0.918 2 R CB 2.532 32.651 30.300 -0.303 0.000 1.175 2 R HN 1.110 nan 8.270 nan 0.000 0.464 3 V N 2.758 122.618 119.914 -0.089 0.000 2.851 3 V HA 0.383 4.503 4.120 0.000 0.000 0.307 3 V C -1.403 174.736 176.094 0.074 0.000 1.129 3 V CA -0.641 61.689 62.300 0.051 0.000 0.932 3 V CB 2.463 34.338 31.823 0.087 0.000 1.024 3 V HN 0.457 nan 8.190 nan 0.000 0.426 4 V N 7.827 127.873 119.914 0.220 0.000 2.357 4 V HA 0.548 4.668 4.120 0.000 0.000 0.284 4 V C -0.162 176.091 176.094 0.265 0.000 1.018 4 V CA -0.350 62.111 62.300 0.269 0.000 0.841 4 V CB 1.479 33.472 31.823 0.282 0.000 0.991 4 V HN 0.694 nan 8.190 nan 0.000 0.437 5 I N 5.007 125.677 120.570 0.167 0.000 2.359 5 I HA 0.488 4.658 4.170 0.000 0.000 0.294 5 I C -0.013 176.166 176.117 0.103 0.000 0.987 5 I CA -0.194 61.172 61.300 0.111 0.000 1.225 5 I CB 1.475 39.518 38.000 0.072 0.000 1.366 5 I HN 0.554 nan 8.210 nan 0.000 0.466 6 Q N 5.361 125.212 119.800 0.086 0.000 2.337 6 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 6 Q C -0.759 175.245 176.000 0.007 0.000 1.043 6 Q CA -0.960 54.883 55.803 0.065 0.000 0.794 6 Q CB 2.961 31.780 28.738 0.134 0.000 1.281 6 Q HN 0.466 nan 8.270 nan 0.000 0.446 7 R N 1.667 122.135 120.500 -0.054 0.000 2.347 7 R HA 0.330 4.670 4.340 0.000 0.000 0.304 7 R C -0.436 175.858 176.300 -0.009 0.000 1.072 7 R CA -0.154 55.874 56.100 -0.120 0.000 0.980 7 R CB 0.522 30.628 30.300 -0.324 0.000 0.986 7 R HN 0.502 nan 8.270 nan 0.000 0.448 8 V N 1.026 120.980 119.914 0.067 0.000 2.864 8 V HA 0.416 4.537 4.120 0.000 0.000 0.314 8 V C 0.253 176.381 176.094 0.056 0.000 1.073 8 V CA -0.835 61.497 62.300 0.053 0.000 0.956 8 V CB 2.214 34.056 31.823 0.031 0.000 1.023 8 V HN 0.784 nan 8.190 nan 0.000 0.435 9 K N 1.950 122.362 120.400 0.020 0.000 2.426 9 K HA 0.529 4.849 4.320 0.000 0.000 0.193 9 K C 0.624 177.198 176.600 -0.044 0.000 1.028 9 K CA 0.779 57.058 56.287 -0.014 0.000 1.047 9 K CB 0.540 33.039 32.500 -0.001 0.000 0.821 9 K HN 1.200 nan 8.250 nan 0.000 0.513 10 G N -0.114 108.670 108.800 -0.026 0.000 2.340 10 G HA2 0.480 4.440 3.960 0.000 0.000 0.300 10 G HA3 0.480 4.440 3.960 0.000 0.000 0.300 10 G C -2.011 172.881 174.900 -0.014 0.000 1.488 10 G CA -0.446 44.636 45.100 -0.030 0.000 0.878 10 G HN 0.076 nan 8.290 nan 0.000 0.618 11 A N 0.125 122.935 122.820 -0.018 0.000 2.513 11 A HA 0.768 5.088 4.320 0.000 0.000 0.296 11 A C -1.086 176.490 177.584 -0.014 0.000 1.052 11 A CA -0.494 51.536 52.037 -0.012 0.000 0.714 11 A CB 1.011 19.998 19.000 -0.022 0.000 1.279 11 A HN 1.150 nan 8.150 nan 0.000 0.397 12 I N 2.627 123.194 120.570 -0.006 0.000 2.389 12 I HA 0.441 4.611 4.170 0.000 0.000 0.288 12 I C -0.567 175.549 176.117 -0.002 0.000 0.999 12 I CA -0.490 60.808 61.300 -0.004 0.000 1.129 12 I CB 1.787 39.787 38.000 0.001 0.000 1.288 12 I HN 0.649 nan 8.210 nan 0.000 0.444 13 L N 6.206 127.426 121.223 -0.005 0.000 2.287 13 L HA 0.579 4.920 4.340 0.000 0.000 0.287 13 L C -0.515 176.358 176.870 0.004 0.000 1.022 13 L CA 0.181 55.018 54.840 -0.006 0.000 0.814 13 L CB 1.150 43.201 42.059 -0.014 0.000 1.217 13 L HN 0.592 nan 8.230 nan 0.000 0.420 14 S N 3.677 119.382 115.700 0.009 0.000 2.568 14 S HA 0.755 5.225 4.470 0.000 0.000 0.302 14 S C -0.529 174.095 174.600 0.041 0.000 1.082 14 S CA -0.670 57.547 58.200 0.029 0.000 1.009 14 S CB 2.050 65.275 63.200 0.042 0.000 1.069 14 S HN 0.553 nan 8.310 nan 0.000 0.500 15 V N -0.090 119.861 119.914 0.062 0.000 3.166 15 V HA 0.649 4.769 4.120 0.000 0.000 0.317 15 V C -0.449 175.715 176.094 0.117 0.000 1.136 15 V CA -1.451 60.906 62.300 0.096 0.000 1.035 15 V CB 1.031 32.899 31.823 0.075 0.000 1.110 15 V HN 0.786 nan 8.190 nan 0.000 0.450 16 R N 1.132 121.718 120.500 0.143 0.000 2.298 16 R HA 0.539 4.879 4.340 0.000 0.000 0.310 16 R C 0.489 176.822 176.300 0.056 0.000 1.068 16 R CA 0.018 56.172 56.100 0.091 0.000 0.957 16 R CB 0.872 31.212 30.300 0.066 0.000 1.003 16 R HN 0.980 nan 8.270 nan 0.000 0.454 28 E N 2.912 123.140 120.200 0.045 0.000 2.185 28 E HA 0.482 4.832 4.350 0.000 0.000 0.261 28 E C -1.085 175.535 176.600 0.033 0.000 0.879 28 E CA -0.686 55.734 56.400 0.035 0.000 0.756 28 E CB 1.527 31.247 29.700 0.033 0.000 1.152 28 E HN 0.529 nan 8.360 nan 0.000 0.416 29 I N 6.310 126.896 120.570 0.026 0.000 2.683 29 I HA -0.044 4.126 4.170 0.000 0.000 0.286 29 I C 1.312 177.440 176.117 0.019 0.000 1.175 29 I CA 0.549 61.862 61.300 0.020 0.000 1.429 29 I CB 0.475 38.484 38.000 0.014 0.000 1.371 29 I HN 0.639 nan 8.210 nan 0.000 0.569 30 I N 0.540 121.121 120.570 0.019 0.000 4.471 30 I HA 0.294 4.464 4.170 0.000 0.000 0.326 30 I C 0.364 176.489 176.117 0.012 0.000 1.300 30 I CA 0.060 61.371 61.300 0.019 0.000 1.237 30 I CB 0.490 38.508 38.000 0.029 0.000 1.195 30 I HN 0.330 nan 8.210 nan 0.000 0.427 31 S N 1.032 116.736 115.700 0.006 0.000 2.541 31 S HA 0.561 5.032 4.470 0.000 0.000 0.280 31 S C -0.863 173.731 174.600 -0.010 0.000 1.112 31 S CA -0.575 57.623 58.200 -0.003 0.000 0.925 31 S CB 2.495 65.692 63.200 -0.006 0.000 1.067 31 S HN 0.216 nan 8.310 nan 0.000 0.479 32 E N 1.909 122.100 120.200 -0.016 0.000 2.292 32 E HA 0.567 4.917 4.350 0.000 0.000 0.272 32 E C -1.169 175.414 176.600 -0.028 0.000 0.881 32 E CA -0.612 55.777 56.400 -0.019 0.000 0.754 32 E CB 2.184 31.875 29.700 -0.015 0.000 1.201 32 E HN 0.686 nan 8.360 nan 0.000 0.425 33 I N -0.725 119.826 120.570 -0.032 0.000 2.730 33 I HA 0.584 4.754 4.170 0.000 0.000 0.298 33 I C -0.191 175.897 176.117 -0.048 0.000 1.089 33 I CA -0.989 60.288 61.300 -0.039 0.000 1.041 33 I CB 1.592 39.568 38.000 -0.039 0.000 1.235 33 I HN 0.125 nan 8.210 nan 0.000 0.423 34 K N 2.677 123.038 120.400 -0.066 0.000 2.958 34 K HA 0.348 4.668 4.320 0.000 0.000 0.304 34 K C -0.020 176.481 176.600 -0.165 0.000 0.995 34 K CA -0.470 55.758 56.287 -0.098 0.000 1.492 34 K CB -0.386 32.057 32.500 -0.096 0.000 1.842 34 K HN 0.645 nan 8.250 nan 0.000 0.725 35 N N 0.731 119.231 118.700 -0.335 0.000 2.407 35 N HA 0.211 4.951 4.740 0.000 0.000 0.250 35 N C 0.537 175.758 175.510 -0.481 0.000 1.236 35 N CA 1.181 53.898 53.050 -0.554 0.000 0.879 35 N CB 0.515 38.267 38.487 -1.225 0.000 1.088 35 N HN 0.594 nan 8.380 nan 0.000 0.450 36 G N 0.580 109.355 108.800 -0.041 0.000 2.403 36 G HA2 0.135 4.096 3.960 0.000 0.000 0.223 36 G HA3 0.135 4.096 3.960 0.000 0.000 0.223 36 G C -1.780 173.364 174.900 0.406 0.000 1.287 36 G CA -0.793 44.480 45.100 0.289 0.000 0.982 36 G HN 0.381 nan 8.290 nan 0.000 0.471 37 L N 0.608 121.987 121.223 0.262 0.000 2.362 37 L HA 0.737 5.078 4.340 0.000 0.000 0.271 37 L C -0.389 176.484 176.870 0.005 0.000 1.002 37 L CA -0.829 54.096 54.840 0.140 0.000 0.818 37 L CB 2.284 44.438 42.059 0.160 0.000 1.298 37 L HN 0.624 nan 8.230 nan 0.000 0.420 38 I N 1.831 122.368 120.570 -0.056 0.000 2.336 38 I HA 0.412 4.582 4.170 0.000 0.000 0.292 38 I C -0.968 174.980 176.117 -0.282 0.000 0.991 38 I CA -0.114 61.056 61.300 -0.217 0.000 1.227 38 I CB 0.826 38.657 38.000 -0.282 0.000 1.366 38 I HN 0.637 nan 8.210 nan 0.000 0.466 39 C N 7.357 126.450 119.300 -0.346 0.000 2.322 39 C HA 0.454 4.914 4.460 0.000 0.000 0.324 39 C C -0.456 174.382 174.990 -0.254 0.000 1.249 39 C CA -0.749 58.153 59.018 -0.194 0.000 1.453 39 C CB -0.121 27.588 27.740 -0.052 0.000 2.145 39 C HN 0.540 nan 8.230 nan 0.000 0.466 40 F N 3.530 123.521 119.950 0.067 0.000 2.421 40 F HA 0.447 4.974 4.527 0.000 0.000 0.358 40 F C 0.217 176.080 175.800 0.105 0.000 1.115 40 F CA -0.567 57.471 58.000 0.064 0.000 1.160 40 F CB 0.618 39.631 39.000 0.021 0.000 1.123 40 F HN 0.361 nan 8.300 nan 0.000 0.508 41 L N 4.393 125.792 121.223 0.292 0.000 2.277 41 L HA 0.628 4.969 4.340 0.000 0.000 0.284 41 L C 0.130 177.197 176.870 0.328 0.000 1.028 41 L CA -0.294 54.734 54.840 0.314 0.000 0.835 41 L CB 0.691 42.990 42.059 0.400 0.000 1.215 41 L HN 0.579 nan 8.230 nan 0.000 0.425 42 G N 6.429 115.413 108.800 0.306 0.000 2.327 42 G HA2 0.476 4.436 3.960 0.000 0.000 0.302 42 G HA3 0.476 4.436 3.960 0.000 0.000 0.302 42 G C -0.358 174.933 174.900 0.652 0.000 1.113 42 G CA -0.448 44.921 45.100 0.449 0.000 0.921 42 G HN 0.627 nan 8.290 nan 0.000 0.425 43 I N 3.354 124.234 120.570 0.517 0.000 2.304 43 I HA 0.147 4.318 4.170 0.000 0.000 0.291 43 I C 0.675 176.775 176.117 -0.027 0.000 1.018 43 I CA -0.822 60.651 61.300 0.290 0.000 1.260 43 I CB 0.771 38.907 38.000 0.227 0.000 1.390 43 I HN 0.467 nan 8.210 nan 0.000 0.475 44 H N 6.630 125.523 119.070 -0.294 0.000 2.615 44 H HA 0.115 4.672 4.556 0.001 0.000 0.363 44 H C 0.770 175.861 175.328 -0.395 0.000 1.148 44 H CA 0.424 56.053 56.048 -0.698 0.000 1.401 44 H CB 1.343 30.819 29.762 -0.477 0.000 1.461 44 H HN 0.617 nan 8.280 nan 0.000 0.588 45 K N 2.140 122.115 120.400 -0.708 0.000 2.063 45 K HA -0.152 4.168 4.320 0.000 0.000 0.208 45 K C 0.436 177.009 176.600 -0.045 0.000 1.048 45 K CA 1.593 57.674 56.287 -0.343 0.000 0.928 45 K CB 0.179 32.444 32.500 -0.392 0.000 0.713 45 K HN 0.503 nan 8.250 nan 0.000 0.442 46 N N 1.535 120.426 118.700 0.318 0.000 2.378 46 N HA 0.035 4.775 4.740 0.000 0.000 0.243 46 N C -1.139 174.481 175.510 0.182 0.000 1.137 46 N CA 0.165 53.361 53.050 0.245 0.000 0.862 46 N CB 0.310 38.943 38.487 0.244 0.000 1.116 46 N HN 0.096 nan 8.380 nan 0.000 0.499 47 D N 0.497 120.962 120.400 0.107 0.000 2.350 47 D HA 0.101 4.741 4.640 0.000 0.000 0.249 47 D C 0.612 176.984 176.300 0.121 0.000 1.119 47 D CA 0.231 54.274 54.000 0.072 0.000 0.886 47 D CB 1.068 41.797 40.800 -0.117 0.000 1.195 47 D HN 0.218 nan 8.370 nan 0.000 0.437 48 T N -0.930 113.777 114.554 0.255 0.000 2.943 48 T HA 0.111 4.461 4.350 0.000 0.000 0.284 48 T C 1.354 176.389 174.700 0.559 0.000 1.015 48 T CA -0.964 61.354 62.100 0.363 0.000 1.042 48 T CB 1.178 70.176 68.868 0.217 0.000 1.055 48 T HN 0.548 nan 8.240 nan 0.000 0.500 49 W N 1.257 122.732 121.300 0.292 0.000 2.331 49 W HA -0.199 4.461 4.660 0.000 0.000 0.291 49 W C 1.406 177.983 176.519 0.096 0.000 1.214 49 W CA 1.435 58.845 57.345 0.108 0.000 1.228 49 W CB 0.061 29.521 29.460 0.001 0.000 1.135 49 W HN 0.792 nan 8.180 nan 0.000 0.537 50 E N 0.371 120.642 120.200 0.118 0.000 2.085 50 E HA -0.233 4.117 4.350 0.000 0.000 0.194 50 E C 1.544 178.153 176.600 0.015 0.000 0.994 50 E CA 1.649 58.054 56.400 0.010 0.000 0.801 50 E CB -0.783 28.956 29.700 0.064 0.000 0.743 50 E HN 0.469 nan 8.360 nan 0.000 0.453 51 D N 0.470 120.937 120.400 0.111 0.000 2.178 51 D HA -0.081 4.559 4.640 0.000 0.000 0.202 51 D C 1.853 178.227 176.300 0.123 0.000 0.974 51 D CA 1.131 55.218 54.000 0.144 0.000 0.841 51 D CB 0.047 40.985 40.800 0.230 0.000 0.953 51 D HN 0.118 nan 8.370 nan 0.000 0.478 52 A N 1.260 124.114 122.820 0.056 0.000 1.855 52 A HA -0.112 4.209 4.320 0.000 0.000 0.215 52 A C 2.407 179.736 177.584 -0.425 0.000 1.191 52 A CA 0.772 52.706 52.037 -0.171 0.000 0.613 52 A CB -0.872 17.844 19.000 -0.473 0.000 0.829 52 A HN 0.141 nan 8.150 nan 0.000 0.442 53 L N -2.099 118.754 121.223 -0.617 0.000 2.081 53 L HA -0.247 4.093 4.340 0.000 0.000 0.212 53 L C 2.585 179.293 176.870 -0.271 0.000 1.080 53 L CA 1.945 56.472 54.840 -0.522 0.000 0.754 53 L CB -0.626 41.153 42.059 -0.466 0.000 0.893 53 L HN 0.605 nan 8.230 nan 0.000 0.433 54 Y N 0.075 120.241 120.300 -0.224 0.000 2.224 54 Y HA -0.250 4.301 4.550 0.001 0.000 0.289 54 Y C 2.432 178.261 175.900 -0.118 0.000 1.146 54 Y CA 1.254 59.274 58.100 -0.134 0.000 1.182 54 Y CB 0.203 38.618 38.460 -0.075 0.000 0.983 54 Y HN 0.008 nan 8.280 nan 0.000 0.524 55 I N -0.029 120.564 120.570 0.039 0.000 2.193 55 I HA -0.278 3.892 4.170 0.000 0.000 0.240 55 I C 2.308 178.371 176.117 -0.090 0.000 1.084 55 I CA 1.402 62.724 61.300 0.037 0.000 1.365 55 I CB -1.199 36.862 38.000 0.102 0.000 1.064 55 I HN 0.276 nan 8.210 nan 0.000 0.410 56 I N 0.741 121.114 120.570 -0.328 0.000 2.099 56 I HA -0.367 3.803 4.170 0.000 0.000 0.239 56 I C 2.847 178.773 176.117 -0.318 0.000 1.066 56 I CA 1.760 62.668 61.300 -0.652 0.000 1.324 56 I CB -0.584 36.839 38.000 -0.961 0.000 1.037 56 I HN 0.214 nan 8.210 nan 0.000 0.401 57 R N 1.329 121.647 120.500 -0.303 0.000 2.113 57 R HA -0.241 4.099 4.340 0.000 0.000 0.244 57 R C 2.211 178.397 176.300 -0.190 0.000 1.142 57 R CA 1.786 57.742 56.100 -0.239 0.000 0.953 57 R CB -0.163 29.965 30.300 -0.286 0.000 0.860 57 R HN 0.214 nan 8.270 nan 0.000 0.438 58 K N 0.162 120.428 120.400 -0.223 0.000 2.103 58 K HA -0.058 4.262 4.320 0.000 0.000 0.204 58 K C 2.230 178.821 176.600 -0.014 0.000 1.052 58 K CA 1.259 57.453 56.287 -0.154 0.000 0.945 58 K CB -0.426 31.960 32.500 -0.190 0.000 0.722 58 K HN 0.316 nan 8.250 nan 0.000 0.443 59 C N 1.098 120.437 119.300 0.066 0.000 2.429 59 C HA -0.028 4.432 4.460 0.000 0.000 0.277 59 C C 2.779 177.876 174.990 0.179 0.000 1.262 59 C CA 0.500 59.628 59.018 0.182 0.000 1.733 59 C CB -0.909 27.062 27.740 0.385 0.000 2.010 59 C HN 0.361 nan 8.230 nan 0.000 0.483 60 L N 0.822 122.134 121.223 0.148 0.000 2.156 60 L HA -0.054 4.287 4.340 0.000 0.000 0.208 60 L C 1.985 178.852 176.870 -0.005 0.000 1.095 60 L CA 1.264 56.143 54.840 0.065 0.000 0.770 60 L CB -0.538 41.533 42.059 0.019 0.000 0.914 60 L HN 0.475 nan 8.230 nan 0.000 0.439 61 N N -0.623 118.071 118.700 -0.010 0.000 2.294 61 N HA 0.179 4.919 4.740 0.000 0.000 0.186 61 N C 0.549 176.071 175.510 0.020 0.000 1.107 61 N CA -0.003 53.035 53.050 -0.020 0.000 0.884 61 N CB 0.695 39.146 38.487 -0.060 0.000 1.030 61 N HN 0.173 nan 8.380 nan 0.000 0.482 62 L N 1.907 123.153 121.223 0.038 0.000 2.525 62 L HA 0.042 4.382 4.340 0.000 0.000 0.278 62 L C 0.573 177.519 176.870 0.127 0.000 1.218 62 L CA 0.280 55.156 54.840 0.059 0.000 0.878 62 L CB 0.397 42.484 42.059 0.047 0.000 1.127 62 L HN -0.191 nan 8.230 nan 0.000 0.492 63 R N 4.559 125.143 120.500 0.140 0.000 2.408 63 R HA 0.251 4.591 4.340 0.000 0.000 0.308 63 R C 0.267 176.736 176.300 0.281 0.000 1.210 63 R CA -0.062 56.162 56.100 0.207 0.000 1.115 63 R CB 0.306 30.708 30.300 0.171 0.000 1.127 63 R HN 0.590 nan 8.270 nan 0.000 0.523 64 L N 1.239 122.610 121.223 0.247 0.000 2.808 64 L HA 0.327 4.668 4.340 0.000 0.000 0.246 64 L C 0.047 176.776 176.870 -0.235 0.000 1.153 64 L CA -0.259 54.622 54.840 0.068 0.000 0.956 64 L CB 0.248 42.184 42.059 -0.206 0.000 1.270 64 L HN 0.415 nan 8.230 nan 0.000 0.528 65 W N 0.463 121.772 121.300 0.015 0.000 2.706 65 W HA 0.353 5.013 4.660 0.000 0.000 0.346 65 W C -0.289 176.132 176.519 -0.163 0.000 1.071 65 W CA -0.833 56.464 57.345 -0.080 0.000 1.206 65 W CB 1.523 30.988 29.460 0.010 0.000 1.413 65 W HN -0.120 nan 8.180 nan 0.000 0.542 66 N N 2.482 121.191 118.700 0.016 0.000 2.520 66 N HA 0.054 4.794 4.740 0.000 0.000 0.273 66 N C -0.414 175.109 175.510 0.022 0.000 1.155 66 N CA 0.294 53.309 53.050 -0.060 0.000 0.967 66 N CB 0.574 38.994 38.487 -0.112 0.000 1.092 66 N HN 0.252 nan 8.380 nan 0.000 0.457 67 N N 2.050 120.749 118.700 -0.003 0.000 2.491 67 N HA 0.115 4.856 4.740 0.000 0.000 0.274 67 N C -0.739 174.763 175.510 -0.012 0.000 1.023 67 N CA -0.231 52.816 53.050 -0.006 0.000 0.902 67 N CB 0.816 39.298 38.487 -0.009 0.000 1.267 67 N HN 0.374 nan 8.380 nan 0.000 0.503 68 D N 1.754 122.147 120.400 -0.012 0.000 4.344 68 D HA -0.265 4.375 4.640 0.000 0.000 0.144 68 D C 0.205 176.498 176.300 -0.013 0.000 0.730 68 D CA 1.551 55.545 54.000 -0.011 0.000 1.156 68 D CB -0.601 40.193 40.800 -0.010 0.000 0.570 68 D HN 0.620 nan 8.370 nan 0.000 0.533 69 N N 1.213 119.908 118.700 -0.009 0.000 2.187 69 N HA 0.148 4.888 4.740 0.000 0.000 0.212 69 N C -0.327 175.180 175.510 -0.004 0.000 1.152 69 N CA 0.166 53.212 53.050 -0.007 0.000 0.872 69 N CB 0.759 39.245 38.487 -0.001 0.000 1.025 69 N HN 0.304 nan 8.380 nan 0.000 0.514 70 K N 0.723 121.119 120.400 -0.006 0.000 2.110 70 K HA 0.354 4.674 4.320 0.000 0.000 0.263 70 K C 0.235 176.816 176.600 -0.032 0.000 0.975 70 K CA -0.366 55.922 56.287 0.002 0.000 0.895 70 K CB 1.406 33.916 32.500 0.016 0.000 1.060 70 K HN 0.034 nan 8.250 nan 0.000 0.448 71 T N -1.945 112.593 114.554 -0.026 0.000 2.940 71 T HA 0.323 4.674 4.350 0.000 0.000 0.288 71 T C -0.536 174.139 174.700 -0.043 0.000 1.033 71 T CA -0.797 61.195 62.100 -0.180 0.000 1.033 71 T CB 0.250 68.995 68.868 -0.206 0.000 1.079 71 T HN 0.766 nan 8.240 nan 0.000 0.496 72 W N 0.774 122.094 121.300 0.033 0.000 6.544 72 W HA -0.131 4.530 4.660 0.001 0.000 0.423 72 W C 0.310 176.854 176.519 0.042 0.000 1.688 72 W CA 0.850 58.212 57.345 0.028 0.000 1.082 72 W CB -1.744 27.720 29.460 0.006 0.000 2.917 72 W HN 1.001 nan 8.180 nan 0.000 1.481 73 D N -0.291 120.202 120.400 0.154 0.000 2.434 73 D HA 0.038 4.678 4.640 0.000 0.000 0.288 73 D C 0.686 177.051 176.300 0.108 0.000 1.083 73 D CA 0.713 54.781 54.000 0.113 0.000 0.903 73 D CB 0.448 41.285 40.800 0.060 0.000 1.476 73 D HN -0.184 nan 8.370 nan 0.000 0.502 74 K N 1.399 121.887 120.400 0.148 0.000 2.221 74 K HA 0.354 4.674 4.320 0.000 0.000 0.258 74 K C -0.310 176.442 176.600 0.253 0.000 0.944 74 K CA -0.648 55.715 56.287 0.128 0.000 0.823 74 K CB 1.622 34.153 32.500 0.050 0.000 1.113 74 K HN 0.246 nan 8.250 nan 0.000 0.431 75 N N -0.509 118.276 118.700 0.142 0.000 2.447 75 N HA 0.070 4.810 4.740 0.000 0.000 0.271 75 N C 0.839 176.392 175.510 0.072 0.000 1.226 75 N CA -0.702 52.467 53.050 0.197 0.000 0.980 75 N CB 0.369 38.907 38.487 0.086 0.000 1.206 75 N HN 0.120 nan 8.380 nan 0.000 0.558 76 V N -0.049 119.956 119.914 0.152 0.000 2.427 76 V HA -0.153 3.967 4.120 0.000 0.000 0.248 76 V C 2.014 177.972 176.094 -0.226 0.000 1.051 76 V CA 1.733 64.029 62.300 -0.006 0.000 1.048 76 V CB -0.760 31.216 31.823 0.255 0.000 0.666 76 V HN 0.690 nan 8.190 nan 0.000 0.456 77 K N -0.422 119.756 120.400 -0.371 0.000 2.026 77 K HA -0.168 4.152 4.320 0.000 0.000 0.208 77 K C 1.897 178.317 176.600 -0.300 0.000 1.048 77 K CA 1.793 57.731 56.287 -0.581 0.000 0.929 77 K CB -0.384 31.774 32.500 -0.569 0.000 0.713 77 K HN 0.497 nan 8.250 nan 0.000 0.439 78 D N 1.055 121.312 120.400 -0.239 0.000 2.116 78 D HA -0.183 4.457 4.640 0.000 0.000 0.193 78 D C 1.706 177.839 176.300 -0.279 0.000 0.998 78 D CA 1.278 55.157 54.000 -0.201 0.000 0.836 78 D CB -0.165 40.546 40.800 -0.150 0.000 0.951 78 D HN 0.173 nan 8.370 nan 0.000 0.449 79 L N 0.085 121.029 121.223 -0.466 0.000 2.591 79 L HA 0.097 4.437 4.340 0.000 0.000 0.228 79 L C 0.586 177.038 176.870 -0.696 0.000 1.133 79 L CA -0.070 54.311 54.840 -0.765 0.000 0.880 79 L CB -0.262 40.924 42.059 -1.455 0.000 1.033 79 L HN 0.046 nan 8.230 nan 0.000 0.450 80 N N -0.296 118.216 118.700 -0.313 0.000 2.754 80 N HA -0.224 4.517 4.740 0.000 0.000 0.248 80 N C -0.559 175.026 175.510 0.125 0.000 1.093 80 N CA 0.504 53.543 53.050 -0.019 0.000 0.699 80 N CB -0.584 37.885 38.487 -0.030 0.000 1.016 80 N HN 0.185 nan 8.380 nan 0.000 0.552 81 Y N 0.907 121.191 120.300 -0.028 0.000 2.408 81 Y HA 0.404 4.954 4.550 0.000 0.000 0.324 81 Y C 1.251 177.212 175.900 0.102 0.000 1.302 81 Y CA -0.591 57.469 58.100 -0.067 0.000 1.384 81 Y CB 0.589 38.860 38.460 -0.314 0.000 1.367 81 Y HN 0.023 nan 8.280 nan 0.000 0.525 82 E N 0.400 120.725 120.200 0.209 0.000 2.222 82 E HA 0.604 4.954 4.350 0.000 0.000 0.267 82 E C -1.532 175.136 176.600 0.113 0.000 0.963 82 E CA -0.834 55.640 56.400 0.122 0.000 0.837 82 E CB 1.661 31.373 29.700 0.019 0.000 1.183 82 E HN 0.237 nan 8.360 nan 0.000 0.403 83 L N 1.671 122.918 121.223 0.040 0.000 2.346 83 L HA 0.375 4.715 4.340 0.000 0.000 0.276 83 L C -1.268 175.529 176.870 -0.123 0.000 1.006 83 L CA -0.746 54.066 54.840 -0.046 0.000 0.817 83 L CB 1.396 43.375 42.059 -0.134 0.000 1.272 83 L HN 0.332 nan 8.230 nan 0.000 0.421 84 L N 4.974 126.114 121.223 -0.137 0.000 2.295 84 L HA 0.551 4.892 4.340 0.000 0.000 0.281 84 L C -0.913 175.835 176.870 -0.203 0.000 1.018 84 L CA -0.262 54.486 54.840 -0.152 0.000 0.841 84 L CB 0.710 42.689 42.059 -0.133 0.000 1.218 84 L HN 0.289 nan 8.230 nan 0.000 0.424 85 I N 6.568 127.036 120.570 -0.170 0.000 2.304 85 I HA 0.349 4.519 4.170 0.000 0.000 0.291 85 I C -0.185 175.986 176.117 0.090 0.000 1.018 85 I CA -0.480 60.762 61.300 -0.098 0.000 1.260 85 I CB 1.218 39.122 38.000 -0.161 0.000 1.390 85 I HN 0.203 nan 8.210 nan 0.000 0.475 86 V N 5.107 125.035 119.914 0.024 0.000 2.409 86 V HA 0.271 4.391 4.120 0.000 0.000 0.291 86 V C 0.482 176.658 176.094 0.136 0.000 1.020 86 V CA -0.669 61.657 62.300 0.045 0.000 0.848 86 V CB 1.931 33.678 31.823 -0.127 0.000 0.990 86 V HN 0.833 nan 8.190 nan 0.000 0.430 87 S N 3.715 119.432 115.700 0.029 0.000 2.510 87 S HA 0.303 4.773 4.470 0.000 0.000 0.279 87 S C -0.234 174.362 174.600 -0.007 0.000 1.284 87 S CA -0.104 58.093 58.200 -0.004 0.000 1.059 87 S CB 0.467 63.506 63.200 -0.267 0.000 0.901 87 S HN 0.756 nan 8.310 nan 0.000 0.491 88 Q N 4.484 124.334 119.800 0.084 0.000 2.891 88 Q HA 0.315 4.655 4.340 0.000 0.000 0.242 88 Q C 0.205 176.209 176.000 0.007 0.000 0.959 88 Q CA -0.550 55.239 55.803 -0.023 0.000 0.707 88 Q CB 0.056 28.841 28.738 0.078 0.000 1.283 88 Q HN 0.800 nan 8.270 nan 0.000 0.480 89 F N 0.376 120.330 119.950 0.007 0.000 2.333 89 F HA -0.047 4.480 4.527 0.000 0.000 0.300 89 F C 1.570 177.452 175.800 0.136 0.000 1.083 89 F CA 1.407 59.451 58.000 0.074 0.000 1.395 89 F CB -0.886 38.068 39.000 -0.077 0.000 1.056 89 F HN 0.410 nan 8.300 nan 0.000 0.529 90 T N -1.480 112.862 114.554 -0.355 0.000 3.072 90 T HA -0.026 4.324 4.350 0.000 0.000 0.266 90 T C 1.819 176.592 174.700 0.122 0.000 1.127 90 T CA 0.987 63.076 62.100 -0.019 0.000 1.107 90 T CB -0.900 67.811 68.868 -0.261 0.000 0.910 90 T HN 0.517 nan 8.240 nan 0.000 0.513 91 L N -0.742 120.490 121.223 0.016 0.000 2.127 91 L HA 0.065 4.405 4.340 0.000 0.000 0.211 91 L C 1.229 177.958 176.870 -0.235 0.000 1.089 91 L CA 1.184 55.954 54.840 -0.117 0.000 0.757 91 L CB -0.496 41.457 42.059 -0.177 0.000 0.899 91 L HN 0.285 nan 8.230 nan 0.000 0.434 92 F N -0.009 120.059 119.950 0.196 0.000 2.777 92 F HA 0.214 4.741 4.527 -0.000 0.000 0.291 92 F C 1.441 177.369 175.800 0.213 0.000 1.187 92 F CA -0.516 57.585 58.000 0.169 0.000 1.406 92 F CB -0.374 38.705 39.000 0.130 0.000 0.982 92 F HN -0.143 nan 8.300 nan 0.000 0.509 93 G N 1.540 110.509 108.800 0.282 0.000 2.621 93 G HA2 -0.065 3.896 3.960 0.000 0.000 0.306 93 G HA3 -0.065 3.896 3.960 0.000 0.000 0.306 93 G C 0.041 174.910 174.900 -0.052 0.000 0.893 93 G CA -0.534 44.591 45.100 0.040 0.000 1.486 93 G HN 0.337 nan 8.290 nan 0.000 0.477 94 N N 1.872 120.541 118.700 -0.052 0.000 2.438 94 N HA -0.000 4.740 4.740 0.000 0.000 0.267 94 N C 1.044 176.513 175.510 -0.068 0.000 1.222 94 N CA 0.621 53.664 53.050 -0.011 0.000 0.930 94 N CB 0.844 39.385 38.487 0.090 0.000 1.083 94 N HN 0.339 nan 8.380 nan 0.000 0.476 95 T N -0.064 114.458 114.554 -0.052 0.000 3.084 95 T HA 0.166 4.516 4.350 0.000 0.000 0.270 95 T C 1.758 176.436 174.700 -0.037 0.000 1.008 95 T CA 0.270 62.335 62.100 -0.059 0.000 0.900 95 T CB 0.262 69.094 68.868 -0.061 0.000 1.084 95 T HN 0.486 nan 8.240 nan 0.000 0.538 96 K N 1.516 121.905 120.400 -0.019 0.000 2.103 96 K HA 0.276 4.596 4.320 0.000 0.000 0.207 96 K C 1.407 177.998 176.600 -0.014 0.000 1.048 96 K CA 1.658 57.939 56.287 -0.010 0.000 0.930 96 K CB -1.208 31.297 32.500 0.008 0.000 0.716 96 K HN 0.906 nan 8.250 nan 0.000 0.444 97 K N 0.276 120.666 120.400 -0.017 0.000 2.425 97 K HA 0.585 4.905 4.320 0.000 0.000 0.259 97 K C 0.525 177.107 176.600 -0.029 0.000 0.978 97 K CA -0.199 56.076 56.287 -0.021 0.000 0.883 97 K CB -0.128 32.360 32.500 -0.021 0.000 1.110 97 K HN 1.741 nan 8.250 nan 0.000 0.436 98 G N 1.394 110.178 108.800 -0.027 0.000 2.731 98 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 98 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 98 G C 0.317 175.197 174.900 -0.033 0.000 1.395 98 G CA -0.053 45.030 45.100 -0.028 0.000 0.870 98 G HN 0.864 nan 8.290 nan 0.000 0.591 99 N N -0.283 118.401 118.700 -0.027 0.000 2.461 99 N HA 0.055 4.795 4.740 0.000 0.000 0.188 99 N C 0.852 176.345 175.510 -0.029 0.000 1.134 99 N CA 0.537 53.571 53.050 -0.027 0.000 0.878 99 N CB 0.271 38.748 38.487 -0.018 0.000 0.972 99 N HN 0.538 nan 8.380 nan 0.000 0.456 100 K N 2.102 122.482 120.400 -0.035 0.000 2.267 100 K HA 0.229 4.550 4.320 0.000 0.000 0.282 100 K C -2.548 173.990 176.600 -0.104 0.000 1.078 100 K CA -2.054 54.211 56.287 -0.037 0.000 0.903 100 K CB 0.770 33.259 32.500 -0.019 0.000 1.111 100 K HN -0.142 nan 8.250 nan 0.000 0.475 101 P HA 0.018 nan 4.420 nan 0.000 0.268 101 P C -1.280 175.615 177.300 -0.675 0.000 1.205 101 P CA -0.192 62.680 63.100 -0.380 0.000 0.771 101 P CB 0.680 32.167 31.700 -0.354 0.000 0.858 102 D N 1.662 121.689 120.400 -0.622 0.000 2.408 102 D HA 0.307 4.947 4.640 0.000 0.000 0.243 102 D C -1.238 174.837 176.300 -0.375 0.000 1.075 102 D CA -0.522 53.247 54.000 -0.385 0.000 0.832 102 D CB 0.241 40.991 40.800 -0.084 0.000 1.162 102 D HN 0.092 nan 8.370 nan 0.000 0.515 103 F N 3.648 123.703 119.950 0.176 0.000 2.701 103 F HA 0.204 4.731 4.527 0.000 0.000 0.315 103 F C 1.512 177.353 175.800 0.069 0.000 1.277 103 F CA -0.618 57.471 58.000 0.149 0.000 1.180 103 F CB 0.113 39.212 39.000 0.165 0.000 1.273 103 F HN 0.550 nan 8.300 nan 0.000 0.532 104 H N -0.746 118.384 119.070 0.098 0.000 2.497 104 H HA 0.126 4.682 4.556 0.000 0.000 0.282 104 H C 1.453 176.747 175.328 -0.055 0.000 1.003 104 H CA 0.831 56.891 56.048 0.020 0.000 1.307 104 H CB -0.117 29.646 29.762 0.002 0.000 1.437 104 H HN 0.454 nan 8.280 nan 0.000 0.544 105 L N 1.187 122.065 121.223 -0.575 0.000 2.240 105 L HA 0.203 4.544 4.340 0.000 0.000 0.211 105 L C 1.510 177.944 176.870 -0.726 0.000 1.106 105 L CA 0.297 54.747 54.840 -0.649 0.000 0.793 105 L CB -0.250 41.462 42.059 -0.580 0.000 0.927 105 L HN 0.168 nan 8.230 nan 0.000 0.446 106 A N 1.330 123.916 122.820 -0.389 0.000 2.524 106 A HA 0.052 4.372 4.320 0.000 0.000 0.250 106 A C 0.442 177.877 177.584 -0.249 0.000 1.078 106 A CA 0.052 51.917 52.037 -0.287 0.000 0.761 106 A CB -0.075 18.991 19.000 0.109 0.000 1.012 106 A HN 0.164 nan 8.150 nan 0.000 0.500 107 K N 2.328 122.577 120.400 -0.252 0.000 2.414 107 K HA 0.025 4.345 4.320 0.000 0.000 0.272 107 K C 0.093 176.649 176.600 -0.072 0.000 0.993 107 K CA 0.102 56.291 56.287 -0.163 0.000 0.964 107 K CB 0.321 32.731 32.500 -0.150 0.000 0.925 107 K HN 0.806 nan 8.250 nan 0.000 0.487 108 E N 4.119 124.285 120.200 -0.057 0.000 2.502 108 E HA -0.067 4.283 4.350 0.000 0.000 0.261 108 E C -1.905 174.718 176.600 0.038 0.000 0.974 108 E CA -1.338 55.047 56.400 -0.026 0.000 0.936 108 E CB 0.239 29.929 29.700 -0.018 0.000 0.926 108 E HN 0.387 nan 8.360 nan 0.000 0.459 109 P HA -0.057 nan 4.420 nan 0.000 0.239 109 P C 0.365 177.792 177.300 0.212 0.000 1.184 109 P CA 0.765 63.989 63.100 0.207 0.000 0.760 109 P CB 0.294 32.070 31.700 0.126 0.000 0.884 110 N N -0.330 118.428 118.700 0.097 0.000 2.499 110 N HA 0.003 4.743 4.740 0.000 0.000 0.182 110 N C 1.361 176.893 175.510 0.036 0.000 1.034 110 N CA 0.690 53.773 53.050 0.055 0.000 0.882 110 N CB 0.078 38.588 38.487 0.038 0.000 1.125 110 N HN 0.178 nan 8.380 nan 0.000 0.436 111 E N 1.248 121.475 120.200 0.045 0.000 2.274 111 E HA 0.032 4.382 4.350 0.000 0.000 0.194 111 E C 1.768 178.426 176.600 0.096 0.000 0.996 111 E CA 0.739 57.173 56.400 0.057 0.000 0.840 111 E CB 0.068 29.788 29.700 0.033 0.000 0.772 111 E HN 0.291 nan 8.360 nan 0.000 0.491 112 A N 0.743 123.625 122.820 0.104 0.000 1.898 112 A HA -0.065 4.255 4.320 0.000 0.000 0.214 112 A C 2.100 179.716 177.584 0.053 0.000 1.183 112 A CA 0.642 52.788 52.037 0.182 0.000 0.622 112 A CB -0.432 18.769 19.000 0.335 0.000 0.824 112 A HN 0.262 nan 8.150 nan 0.000 0.444 113 L N -0.087 120.962 121.223 -0.291 0.000 2.017 113 L HA -0.134 4.206 4.340 0.000 0.000 0.208 113 L C 2.243 179.016 176.870 -0.162 0.000 1.073 113 L CA 2.239 56.674 54.840 -0.675 0.000 0.745 113 L CB -0.439 41.249 42.059 -0.618 0.000 0.894 113 L HN 0.438 nan 8.230 nan 0.000 0.432 114 I N -1.259 119.292 120.570 -0.031 0.000 2.226 114 I HA -0.286 3.884 4.170 0.000 0.000 0.245 114 I C 2.218 178.398 176.117 0.105 0.000 1.100 114 I CA 1.653 62.970 61.300 0.028 0.000 1.374 114 I CB -0.478 37.539 38.000 0.027 0.000 1.057 114 I HN 0.318 nan 8.210 nan 0.000 0.413 115 F N 0.012 119.994 119.950 0.054 0.000 2.102 115 F HA -0.250 4.277 4.527 0.000 0.000 0.298 115 F C 2.409 178.345 175.800 0.227 0.000 1.105 115 F CA 2.238 60.329 58.000 0.152 0.000 1.239 115 F CB -0.717 38.398 39.000 0.192 0.000 0.991 115 F HN 0.270 nan 8.300 nan 0.000 0.474 116 Y N 1.117 121.591 120.300 0.290 0.000 2.181 116 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 116 Y C 2.297 178.277 175.900 0.133 0.000 1.146 116 Y CA 2.101 60.339 58.100 0.231 0.000 1.164 116 Y CB -0.810 37.750 38.460 0.165 0.000 0.982 116 Y HN 0.008 nan 8.280 nan 0.000 0.515 117 N N 0.559 119.301 118.700 0.069 0.000 2.120 117 N HA -0.161 4.579 4.740 0.000 0.000 0.188 117 N C 1.692 177.170 175.510 -0.052 0.000 1.024 117 N CA 1.686 54.717 53.050 -0.032 0.000 0.852 117 N CB -0.300 38.190 38.487 0.004 0.000 1.003 117 N HN 0.429 nan 8.380 nan 0.000 0.424 118 K N 0.574 120.942 120.400 -0.053 0.000 2.032 118 K HA -0.055 4.265 4.320 0.000 0.000 0.209 118 K C 2.058 178.740 176.600 0.136 0.000 1.048 118 K CA 0.940 57.174 56.287 -0.089 0.000 0.927 118 K CB -0.208 32.072 32.500 -0.366 0.000 0.712 118 K HN 0.181 nan 8.250 nan 0.000 0.441 119 I N 1.043 121.706 120.570 0.155 0.000 2.361 119 I HA -0.268 3.902 4.170 0.000 0.000 0.251 119 I C 1.964 178.166 176.117 0.141 0.000 1.133 119 I CA 0.788 62.169 61.300 0.136 0.000 1.413 119 I CB -0.177 37.888 38.000 0.107 0.000 1.073 119 I HN 0.150 nan 8.210 nan 0.000 0.424 120 I N 0.190 120.774 120.570 0.023 0.000 2.406 120 I HA -0.203 3.967 4.170 0.000 0.000 0.249 120 I C 2.081 178.254 176.117 0.093 0.000 1.122 120 I CA 1.331 62.655 61.300 0.039 0.000 1.431 120 I CB -1.354 36.545 38.000 -0.168 0.000 1.087 120 I HN 0.201 nan 8.210 nan 0.000 0.424 121 D N 0.948 121.381 120.400 0.055 0.000 2.104 121 D HA -0.236 4.404 4.640 0.000 0.000 0.194 121 D C 2.118 178.473 176.300 0.092 0.000 0.994 121 D CA 1.410 55.444 54.000 0.056 0.000 0.830 121 D CB -0.071 40.743 40.800 0.023 0.000 0.959 121 D HN 0.277 nan 8.370 nan 0.000 0.452 122 E N -0.371 119.901 120.200 0.120 0.000 2.072 122 E HA -0.122 4.228 4.350 0.000 0.000 0.191 122 E C 1.904 178.521 176.600 0.028 0.000 0.985 122 E CA 0.631 57.079 56.400 0.080 0.000 0.801 122 E CB -0.418 29.337 29.700 0.092 0.000 0.750 122 E HN 0.163 nan 8.360 nan 0.000 0.452 123 F N 0.970 120.933 119.950 0.022 0.000 2.147 123 F HA -0.212 4.315 4.527 0.001 0.000 0.301 123 F C 2.109 177.947 175.800 0.062 0.000 1.084 123 F CA 1.653 59.675 58.000 0.036 0.000 1.268 123 F CB -0.161 38.851 39.000 0.019 0.000 1.009 123 F HN 0.022 nan 8.300 nan 0.000 0.486 124 K N -0.244 120.286 120.400 0.217 0.000 2.116 124 K HA -0.102 4.218 4.320 0.000 0.000 0.203 124 K C 1.947 178.603 176.600 0.093 0.000 1.052 124 K CA 1.023 57.379 56.287 0.116 0.000 0.952 124 K CB -0.106 32.429 32.500 0.059 0.000 0.729 124 K HN 0.140 nan 8.250 nan 0.000 0.446 125 K N 0.846 121.297 120.400 0.085 0.000 2.097 125 K HA -0.134 4.186 4.320 0.000 0.000 0.205 125 K C 1.930 178.575 176.600 0.075 0.000 1.050 125 K CA 1.298 57.623 56.287 0.064 0.000 0.938 125 K CB 0.085 32.617 32.500 0.053 0.000 0.718 125 K HN 0.185 nan 8.250 nan 0.000 0.442 126 Q N -1.247 118.605 119.800 0.087 0.000 2.425 126 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 126 Q C 0.663 176.765 176.000 0.169 0.000 0.933 126 Q CA 0.573 56.422 55.803 0.076 0.000 0.939 126 Q CB 0.362 29.100 28.738 0.001 0.000 1.044 126 Q HN 0.309 nan 8.270 nan 0.000 0.513 127 Y N -0.109 120.221 120.300 0.049 0.000 3.062 127 Y HA 0.335 4.885 4.550 0.001 0.000 0.137 127 Y C -0.885 175.037 175.900 0.036 0.000 0.889 127 Y CA -0.216 57.915 58.100 0.051 0.000 1.890 127 Y CB 0.740 39.255 38.460 0.091 0.000 1.291 127 Y HN -0.076 nan 8.280 nan 0.000 0.281 128 N N 0.855 119.534 118.700 -0.034 0.000 2.864 128 N HA 0.053 4.794 4.740 0.000 0.000 0.247 128 N C -0.808 174.585 175.510 -0.195 0.000 1.071 128 N CA 0.108 53.037 53.050 -0.201 0.000 1.056 128 N CB 1.413 39.660 38.487 -0.401 0.000 1.661 128 N HN 0.261 nan 8.380 nan 0.000 0.570 129 D N 1.740 122.082 120.400 -0.098 0.000 2.248 129 D HA -0.241 4.400 4.640 0.000 0.000 0.189 129 D C 0.990 177.231 176.300 -0.098 0.000 1.011 129 D CA 2.182 56.139 54.000 -0.072 0.000 0.868 129 D CB 0.239 41.010 40.800 -0.049 0.000 0.931 129 D HN 0.682 nan 8.370 nan 0.000 0.449 130 D N -1.329 118.993 120.400 -0.130 0.000 2.289 130 D HA -0.041 4.599 4.640 0.000 0.000 0.207 130 D C 1.443 177.650 176.300 -0.155 0.000 0.966 130 D CA 0.588 54.518 54.000 -0.117 0.000 0.868 130 D CB 0.227 40.967 40.800 -0.099 0.000 0.943 130 D HN -0.074 nan 8.370 nan 0.000 0.514 131 K N -0.011 120.228 120.400 -0.268 0.000 2.366 131 K HA 0.080 4.400 4.320 0.000 0.000 0.198 131 K C 0.195 176.686 176.600 -0.182 0.000 1.044 131 K CA 0.256 56.355 56.287 -0.313 0.000 0.973 131 K CB 0.486 32.497 32.500 -0.814 0.000 0.767 131 K HN 0.278 nan 8.250 nan 0.000 0.475 132 I N 2.051 122.530 120.570 -0.152 0.000 2.330 132 I HA 0.199 4.369 4.170 0.000 0.000 0.289 132 I C -0.112 175.946 176.117 -0.099 0.000 1.001 132 I CA -0.925 60.299 61.300 -0.127 0.000 1.193 132 I CB 1.211 39.149 38.000 -0.102 0.000 1.345 132 I HN -0.300 nan 8.210 nan 0.000 0.461 133 K N 6.506 126.849 120.400 -0.096 0.000 2.156 133 K HA 0.718 5.038 4.320 0.000 0.000 0.254 133 K C -0.315 176.259 176.600 -0.044 0.000 0.950 133 K CA -0.509 55.743 56.287 -0.058 0.000 0.849 133 K CB 2.277 34.746 32.500 -0.051 0.000 1.100 133 K HN 0.650 nan 8.250 nan 0.000 0.434 134 I N -2.291 118.284 120.570 0.010 0.000 3.170 134 I HA 0.830 5.000 4.170 0.000 0.000 0.312 134 I C 0.299 176.470 176.117 0.090 0.000 1.085 134 I CA -1.048 60.302 61.300 0.083 0.000 0.999 134 I CB 2.047 40.148 38.000 0.168 0.000 1.233 134 I HN 0.494 nan 8.210 nan 0.000 0.467 135 G N 0.848 109.730 108.800 0.137 0.000 2.702 135 G HA2 0.400 4.360 3.960 0.000 0.000 0.254 135 G HA3 0.400 4.360 3.960 0.000 0.000 0.254 135 G C -1.118 173.851 174.900 0.115 0.000 1.380 135 G CA -0.821 44.329 45.100 0.085 0.000 1.042 135 G HN 0.692 nan 8.290 nan 0.000 0.557 136 K N 0.452 120.896 120.400 0.074 0.000 2.357 136 K HA 0.254 4.574 4.320 0.000 0.000 0.251 136 K C -0.689 175.966 176.600 0.090 0.000 1.069 136 K CA -0.635 55.711 56.287 0.099 0.000 0.994 136 K CB 0.263 32.808 32.500 0.075 0.000 1.411 136 K HN 0.306 nan 8.250 nan 0.000 0.450 137 F N 2.628 122.557 119.950 -0.035 0.000 2.604 137 F HA -0.061 4.466 4.527 0.000 0.000 0.390 137 F C 1.389 177.168 175.800 -0.034 0.000 1.053 137 F CA 2.104 60.038 58.000 -0.111 0.000 1.256 137 F CB 0.395 39.317 39.000 -0.130 0.000 0.996 137 F HN 0.898 nan 8.300 nan 0.000 0.564 138 G N 3.961 112.376 108.800 -0.642 0.000 2.187 138 G HA2 -0.343 3.617 3.960 0.000 0.000 0.261 138 G HA3 -0.343 3.617 3.960 0.000 0.000 0.261 138 G C 0.006 174.854 174.900 -0.087 0.000 1.000 138 G CA 0.346 45.233 45.100 -0.355 0.000 0.718 138 G HN 0.792 nan 8.290 nan 0.000 0.519 139 N N -1.193 117.475 118.700 -0.053 0.000 2.432 139 N HA 0.452 5.192 4.740 0.000 0.000 0.292 139 N C -0.507 175.020 175.510 0.028 0.000 1.193 139 N CA -0.753 52.313 53.050 0.026 0.000 0.878 139 N CB 1.319 39.839 38.487 0.055 0.000 1.252 139 N HN 0.172 nan 8.380 nan 0.000 0.520 140 Y N 1.319 121.607 120.300 -0.020 0.000 2.511 140 Y HA 0.197 4.747 4.550 0.000 0.000 0.332 140 Y C -0.535 175.358 175.900 -0.011 0.000 1.177 140 Y CA 0.351 58.439 58.100 -0.020 0.000 1.422 140 Y CB 0.419 38.873 38.460 -0.011 0.000 1.271 140 Y HN 0.366 nan 8.280 nan 0.000 0.550 141 M N 5.381 124.544 119.600 -0.729 0.000 2.457 141 M HA 0.248 4.729 4.480 0.000 0.000 0.300 141 M C -1.372 174.550 176.300 -0.629 0.000 1.141 141 M CA -0.702 54.325 55.300 -0.454 0.000 0.901 141 M CB 2.184 34.652 32.600 -0.220 0.000 1.687 141 M HN 0.738 nan 8.290 nan 0.000 0.449 142 N N 2.653 121.211 118.700 -0.235 0.000 2.446 142 N HA 0.631 5.371 4.740 0.000 0.000 0.265 142 N C -1.811 173.672 175.510 -0.045 0.000 0.975 142 N CA -0.429 52.561 53.050 -0.099 0.000 0.928 142 N CB 0.942 39.472 38.487 0.071 0.000 1.160 142 N HN 0.591 nan 8.380 nan 0.000 0.495 143 I N 2.182 122.733 120.570 -0.031 0.000 2.420 143 I HA 0.267 4.438 4.170 0.000 0.000 0.282 143 I C -0.783 175.347 176.117 0.021 0.000 1.019 143 I CA -0.956 60.347 61.300 0.004 0.000 1.130 143 I CB 1.333 39.352 38.000 0.032 0.000 1.262 143 I HN 0.364 nan 8.210 nan 0.000 0.454 144 D N 6.834 127.245 120.400 0.017 0.000 2.325 144 D HA 0.277 4.918 4.640 0.000 0.000 0.251 144 D C -0.261 176.052 176.300 0.020 0.000 1.196 144 D CA 0.075 54.087 54.000 0.020 0.000 0.866 144 D CB 2.318 43.128 40.800 0.016 0.000 1.101 144 D HN 0.088 nan 8.370 nan 0.000 0.476 145 V N 2.481 122.413 119.914 0.030 0.000 2.540 145 V HA 0.238 4.358 4.120 0.000 0.000 0.302 145 V C 0.320 176.430 176.094 0.027 0.000 1.035 145 V CA -0.653 61.667 62.300 0.033 0.000 0.873 145 V CB 2.235 34.097 31.823 0.065 0.000 0.992 145 V HN 0.442 nan 8.190 nan 0.000 0.428 146 T N 4.786 119.351 114.554 0.018 0.000 3.005 146 T HA 0.259 4.609 4.350 0.000 0.000 0.323 146 T C 0.220 174.932 174.700 0.020 0.000 1.131 146 T CA -0.318 61.791 62.100 0.016 0.000 0.977 146 T CB -0.483 68.390 68.868 0.008 0.000 1.055 146 T HN 0.558 nan 8.240 nan 0.000 0.562 147 N N 3.415 122.130 118.700 0.024 0.000 2.475 147 N HA 0.042 4.783 4.740 0.000 0.000 0.267 147 N C -0.496 175.023 175.510 0.015 0.000 1.169 147 N CA 0.015 53.080 53.050 0.024 0.000 0.947 147 N CB 0.968 39.472 38.487 0.028 0.000 1.061 147 N HN 0.528 nan 8.380 nan 0.000 0.466 148 D N 1.517 121.922 120.400 0.009 0.000 2.454 148 D HA 0.443 5.083 4.640 0.000 0.000 0.225 148 D C 0.836 177.123 176.300 -0.022 0.000 1.081 148 D CA -0.239 53.764 54.000 0.005 0.000 0.864 148 D CB 0.191 41.010 40.800 0.031 0.000 1.040 148 D HN 0.751 nan 8.370 nan 0.000 0.517 149 G N 4.522 113.316 108.800 -0.010 0.000 2.906 149 G HA2 -0.128 3.832 3.960 0.000 0.000 0.196 149 G HA3 -0.128 3.832 3.960 0.000 0.000 0.196 149 G C -1.849 173.058 174.900 0.011 0.000 2.215 149 G CA -0.125 44.969 45.100 -0.010 0.000 1.518 149 G HN 0.610 nan 8.290 nan 0.000 0.495 150 P HA 0.732 nan 4.420 nan 0.000 0.276 150 P C -1.020 176.298 177.300 0.029 0.000 1.261 150 P CA -0.338 62.771 63.100 0.014 0.000 0.800 150 P CB 1.957 33.669 31.700 0.020 0.000 1.066 151 V N 0.348 120.273 119.914 0.019 0.000 2.588 151 V HA 0.451 4.571 4.120 0.000 0.000 0.304 151 V C -0.254 175.860 176.094 0.034 0.000 1.042 151 V CA -0.319 62.012 62.300 0.052 0.000 0.877 151 V CB 1.897 33.761 31.823 0.068 0.000 0.996 151 V HN 0.724 nan 8.190 nan 0.000 0.425 152 T N 5.936 120.516 114.554 0.043 0.000 2.879 152 T HA 0.644 4.994 4.350 0.000 0.000 0.290 152 T C -0.795 173.935 174.700 0.050 0.000 0.993 152 T CA -0.342 61.789 62.100 0.052 0.000 0.975 152 T CB 1.298 70.195 68.868 0.048 0.000 0.981 152 T HN 0.308 nan 8.240 nan 0.000 0.439 153 I N 3.197 123.809 120.570 0.069 0.000 2.509 153 I HA 0.446 4.616 4.170 0.000 0.000 0.293 153 I C -0.976 175.221 176.117 0.134 0.000 1.020 153 I CA -1.103 60.238 61.300 0.068 0.000 1.088 153 I CB 1.909 39.928 38.000 0.030 0.000 1.267 153 I HN 0.697 nan 8.210 nan 0.000 0.430 154 Y N 6.674 126.977 120.300 0.005 0.000 2.409 154 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 154 Y C -1.021 174.891 175.900 0.021 0.000 0.973 154 Y CA -0.737 57.369 58.100 0.010 0.000 1.064 154 Y CB 1.560 40.012 38.460 -0.014 0.000 1.207 154 Y HN 0.408 nan 8.280 nan 0.000 0.452 155 I N 5.574 125.707 120.570 -0.729 0.000 2.569 155 I HA 0.275 4.445 4.170 0.000 0.000 0.290 155 I C -1.532 174.102 176.117 -0.805 0.000 1.088 155 I CA -0.836 60.155 61.300 -0.515 0.000 1.047 155 I CB 2.118 40.041 38.000 -0.127 0.000 1.237 155 I HN 0.536 nan 8.210 nan 0.000 0.421 156 D N 3.835 123.932 120.400 -0.504 0.000 2.471 156 D HA 0.176 4.816 4.640 0.000 0.000 0.245 156 D C 1.099 177.303 176.300 -0.161 0.000 1.116 156 D CA -0.293 53.532 54.000 -0.293 0.000 0.853 156 D CB 1.812 42.553 40.800 -0.097 0.000 1.123 156 D HN 0.721 nan 8.370 nan 0.000 0.540 157 T N 1.659 116.130 114.554 -0.138 0.000 2.699 157 T HA -0.274 4.076 4.350 0.000 0.000 0.268 157 T C 1.509 176.176 174.700 -0.056 0.000 1.036 157 T CA 1.280 63.274 62.100 -0.178 0.000 1.147 157 T CB -0.448 68.371 68.868 -0.081 0.000 0.862 157 T HN 0.418 nan 8.240 nan 0.000 0.446 158 H N 1.955 120.943 119.070 -0.136 0.000 2.460 158 H HA 0.119 4.675 4.556 0.001 0.000 0.297 158 H C 0.851 176.121 175.328 -0.097 0.000 1.103 158 H CA 0.611 56.589 56.048 -0.116 0.000 1.292 158 H CB -1.118 28.584 29.762 -0.100 0.000 1.376 158 H HN 0.544 nan 8.280 nan 0.000 0.531 159 D N 0.000 120.420 120.400 0.033 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 159 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683