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 3ko4_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 N 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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.397 55.300 0.162 0.000 0.988 1 M CB 0.000 32.741 32.600 0.235 0.000 1.302 2 R N 1.137 121.663 120.500 0.044 0.000 2.686 2 R HA 0.973 5.313 4.340 0.000 0.000 0.286 2 R C -1.376 174.847 176.300 -0.129 0.000 0.969 2 R CA -1.000 54.990 56.100 -0.182 0.000 0.898 2 R CB 2.677 32.788 30.300 -0.315 0.000 1.183 2 R HN 1.036 nan 8.270 nan 0.000 0.456 3 V N 2.790 122.567 119.914 -0.228 0.000 2.925 3 V HA 0.502 4.622 4.120 0.000 0.000 0.311 3 V C -1.287 174.770 176.094 -0.062 0.000 1.104 3 V CA -0.709 61.551 62.300 -0.068 0.000 0.954 3 V CB 2.542 34.365 31.823 0.002 0.000 1.022 3 V HN 0.471 nan 8.190 nan 0.000 0.427 4 V N 7.293 127.268 119.914 0.103 0.000 2.378 4 V HA 0.524 4.644 4.120 0.000 0.000 0.288 4 V C -0.228 175.980 176.094 0.190 0.000 1.016 4 V CA -0.334 62.046 62.300 0.133 0.000 0.840 4 V CB 1.433 33.299 31.823 0.071 0.000 0.994 4 V HN 0.667 nan 8.190 nan 0.000 0.431 5 I N 5.196 125.822 120.570 0.094 0.000 2.328 5 I HA 0.430 4.600 4.170 0.000 0.000 0.287 5 I C -0.001 176.140 176.117 0.040 0.000 1.012 5 I CA -0.153 61.191 61.300 0.073 0.000 1.195 5 I CB 1.214 39.220 38.000 0.010 0.000 1.350 5 I HN 0.570 nan 8.210 nan 0.000 0.464 6 Q N 5.713 125.562 119.800 0.082 0.000 2.331 6 Q HA 0.457 4.797 4.340 0.000 0.000 0.267 6 Q C -0.463 175.536 176.000 -0.002 0.000 1.006 6 Q CA -0.866 54.956 55.803 0.030 0.000 0.818 6 Q CB 2.723 31.509 28.738 0.080 0.000 1.276 6 Q HN 0.465 nan 8.270 nan 0.000 0.450 7 R N 1.854 122.301 120.500 -0.088 0.000 2.389 7 R HA 0.343 4.683 4.340 0.000 0.000 0.295 7 R C -0.519 175.762 176.300 -0.032 0.000 1.075 7 R CA -0.187 55.827 56.100 -0.142 0.000 1.005 7 R CB 0.488 30.569 30.300 -0.364 0.000 0.987 7 R HN 0.508 nan 8.270 nan 0.000 0.452 8 V N 0.926 120.868 119.914 0.046 0.000 2.960 8 V HA 0.436 4.556 4.120 0.000 0.000 0.315 8 V C 0.212 176.355 176.094 0.082 0.000 1.087 8 V CA -0.848 61.489 62.300 0.061 0.000 0.982 8 V CB 2.227 34.086 31.823 0.060 0.000 1.039 8 V HN 0.820 nan 8.190 nan 0.000 0.437 9 K N 1.118 121.545 120.400 0.044 0.000 2.367 9 K HA 0.546 4.867 4.320 0.000 0.000 0.194 9 K C 0.554 177.145 176.600 -0.015 0.000 1.027 9 K CA 0.753 57.049 56.287 0.016 0.000 1.075 9 K CB 0.693 33.204 32.500 0.018 0.000 0.845 9 K HN 1.205 nan 8.250 nan 0.000 0.529 10 G N -0.165 108.636 108.800 0.001 0.000 2.340 10 G HA2 0.494 4.454 3.960 0.000 0.000 0.300 10 G HA3 0.494 4.454 3.960 0.000 0.000 0.300 10 G C -2.009 172.894 174.900 0.005 0.000 1.488 10 G CA -0.405 44.691 45.100 -0.007 0.000 0.878 10 G HN 0.092 nan 8.290 nan 0.000 0.618 11 A N -0.238 122.582 122.820 -0.001 0.000 2.566 11 A HA 0.822 5.142 4.320 0.000 0.000 0.297 11 A C -1.466 176.115 177.584 -0.006 0.000 1.059 11 A CA -0.515 51.523 52.037 0.001 0.000 0.691 11 A CB 1.373 20.372 19.000 -0.000 0.000 1.282 11 A HN 1.191 nan 8.150 nan 0.000 0.401 12 I N 1.699 122.268 120.570 -0.001 0.000 2.418 12 I HA 0.449 4.619 4.170 0.000 0.000 0.287 12 I C -0.605 175.511 176.117 -0.002 0.000 1.008 12 I CA -0.337 60.962 61.300 -0.001 0.000 1.104 12 I CB 1.818 39.821 38.000 0.005 0.000 1.264 12 I HN 0.658 nan 8.210 nan 0.000 0.438 13 L N 6.151 127.370 121.223 -0.007 0.000 2.295 13 L HA 0.680 5.020 4.340 0.000 0.000 0.285 13 L C -0.531 176.345 176.870 0.010 0.000 1.035 13 L CA 0.364 55.200 54.840 -0.007 0.000 0.806 13 L CB 1.143 43.189 42.059 -0.023 0.000 1.214 13 L HN 0.605 nan 8.230 nan 0.000 0.426 14 S N 3.196 118.910 115.700 0.023 0.000 2.599 14 S HA 0.835 5.305 4.470 0.000 0.000 0.287 14 S C -0.921 173.722 174.600 0.071 0.000 1.105 14 S CA -0.529 57.697 58.200 0.044 0.000 0.899 14 S CB 2.148 65.379 63.200 0.051 0.000 1.100 14 S HN 0.612 nan 8.310 nan 0.000 0.482 15 V N -0.625 119.337 119.914 0.080 0.000 3.156 15 V HA 0.691 4.811 4.120 0.000 0.000 0.310 15 V C -0.413 175.733 176.094 0.085 0.000 1.234 15 V CA -1.407 60.962 62.300 0.115 0.000 1.065 15 V CB 1.159 33.034 31.823 0.086 0.000 1.088 15 V HN 0.842 nan 8.190 nan 0.000 0.451 27 L N -0.129 121.100 121.223 0.010 0.000 0.000 27 L HA 0.418 4.758 4.340 0.000 0.000 0.000 27 L C -0.970 175.915 176.870 0.025 0.000 0.000 27 L CA -0.693 54.162 54.840 0.025 0.000 0.000 27 L CB 2.324 44.407 42.059 0.040 0.000 0.000 27 L HN 0.837 nan 8.230 nan 0.000 0.000 28 E N 3.393 123.610 120.200 0.029 0.000 2.145 28 E HA 0.519 4.869 4.350 0.000 0.000 0.270 28 E C -1.068 175.548 176.600 0.026 0.000 0.906 28 E CA -0.721 55.694 56.400 0.024 0.000 0.761 28 E CB 1.494 31.207 29.700 0.021 0.000 1.116 28 E HN 0.475 nan 8.360 nan 0.000 0.408 29 I N 6.714 127.296 120.570 0.020 0.000 2.471 29 I HA 0.062 4.232 4.170 0.000 0.000 0.286 29 I C 1.234 177.360 176.117 0.014 0.000 1.079 29 I CA 0.265 61.575 61.300 0.017 0.000 1.398 29 I CB 0.640 38.648 38.000 0.012 0.000 1.403 29 I HN 0.641 nan 8.210 nan 0.000 0.530 30 I N 0.307 120.885 120.570 0.014 0.000 4.471 30 I HA 0.327 4.497 4.170 0.000 0.000 0.326 30 I C 0.352 176.473 176.117 0.006 0.000 1.300 30 I CA 0.100 61.407 61.300 0.012 0.000 1.237 30 I CB 0.560 38.571 38.000 0.019 0.000 1.195 30 I HN 0.335 nan 8.210 nan 0.000 0.427 31 S N 1.222 116.923 115.700 0.001 0.000 2.547 31 S HA 0.607 5.077 4.470 0.000 0.000 0.281 31 S C -0.994 173.598 174.600 -0.012 0.000 1.118 31 S CA -0.467 57.728 58.200 -0.008 0.000 0.947 31 S CB 2.531 65.723 63.200 -0.013 0.000 1.053 31 S HN 0.448 nan 8.310 nan 0.000 0.482 32 E N 2.425 122.615 120.200 -0.017 0.000 2.343 32 E HA 0.524 4.874 4.350 0.000 0.000 0.286 32 E C -1.444 175.143 176.600 -0.021 0.000 0.915 32 E CA -0.663 55.728 56.400 -0.016 0.000 0.784 32 E CB 0.818 30.511 29.700 -0.011 0.000 1.251 32 E HN 0.665 nan 8.360 nan 0.000 0.407 33 I N 0.755 121.312 120.570 -0.022 0.000 2.957 33 I HA 0.642 4.812 4.170 0.000 0.000 0.310 33 I C 0.016 176.117 176.117 -0.027 0.000 1.063 33 I CA -1.035 60.251 61.300 -0.023 0.000 1.033 33 I CB 1.639 39.627 38.000 -0.019 0.000 1.230 33 I HN 0.249 nan 8.210 nan 0.000 0.447 34 K N 1.557 121.932 120.400 -0.043 0.000 2.879 34 K HA 0.329 4.649 4.320 0.000 0.000 0.287 34 K C -0.249 176.289 176.600 -0.104 0.000 0.988 34 K CA -0.513 55.730 56.287 -0.073 0.000 1.528 34 K CB -0.344 32.098 32.500 -0.096 0.000 2.046 34 K HN 0.668 nan 8.250 nan 0.000 0.785 35 N N 0.901 119.456 118.700 -0.242 0.000 2.412 35 N HA 0.119 4.859 4.740 0.000 0.000 0.254 35 N C 0.534 175.949 175.510 -0.157 0.000 1.232 35 N CA 0.856 53.722 53.050 -0.308 0.000 0.880 35 N CB 0.544 38.518 38.487 -0.854 0.000 1.076 35 N HN 0.643 nan 8.380 nan 0.000 0.458 36 G N 1.054 109.984 108.800 0.216 0.000 2.593 36 G HA2 0.271 4.231 3.960 0.000 0.000 0.103 36 G HA3 0.271 4.231 3.960 0.000 0.000 0.103 36 G C -1.657 173.528 174.900 0.474 0.000 1.103 36 G CA -0.645 44.721 45.100 0.442 0.000 1.109 36 G HN 0.382 nan 8.290 nan 0.000 0.516 37 L N 0.624 122.018 121.223 0.285 0.000 2.388 37 L HA 0.713 5.053 4.340 0.000 0.000 0.264 37 L C -0.879 176.031 176.870 0.067 0.000 0.998 37 L CA -0.802 54.139 54.840 0.169 0.000 0.817 37 L CB 2.606 44.769 42.059 0.172 0.000 1.338 37 L HN 0.564 nan 8.230 nan 0.000 0.414 38 I N 1.672 122.272 120.570 0.052 0.000 2.339 38 I HA 0.376 4.546 4.170 0.000 0.000 0.290 38 I C -0.895 175.220 176.117 -0.004 0.000 0.994 38 I CA -0.209 61.071 61.300 -0.033 0.000 1.191 38 I CB 0.841 38.821 38.000 -0.033 0.000 1.343 38 I HN 0.648 nan 8.210 nan 0.000 0.458 39 C N 7.643 126.879 119.300 -0.107 0.000 2.258 39 C HA 0.416 4.876 4.460 0.000 0.000 0.321 39 C C -0.192 174.761 174.990 -0.061 0.000 1.168 39 C CA -0.708 58.311 59.018 0.001 0.000 1.531 39 C CB -1.017 26.735 27.740 0.019 0.000 2.095 39 C HN 0.535 nan 8.230 nan 0.000 0.449 40 F N 3.228 123.188 119.950 0.017 0.000 2.444 40 F HA 0.430 4.957 4.527 -0.000 0.000 0.360 40 F C 0.269 176.086 175.800 0.028 0.000 1.106 40 F CA -0.255 57.752 58.000 0.012 0.000 1.170 40 F CB 0.474 39.461 39.000 -0.022 0.000 1.113 40 F HN 0.419 nan 8.300 nan 0.000 0.521 41 L N 3.889 125.230 121.223 0.196 0.000 2.325 41 L HA 0.743 5.083 4.340 0.000 0.000 0.281 41 L C -0.018 176.983 176.870 0.219 0.000 1.004 41 L CA -0.099 54.865 54.840 0.207 0.000 0.823 41 L CB 1.323 43.548 42.059 0.277 0.000 1.236 41 L HN 0.592 nan 8.230 nan 0.000 0.415 42 G N 5.623 114.526 108.800 0.171 0.000 2.356 42 G HA2 0.623 4.583 3.960 0.000 0.000 0.322 42 G HA3 0.623 4.583 3.960 0.000 0.000 0.322 42 G C -0.914 174.314 174.900 0.545 0.000 1.125 42 G CA -0.486 44.779 45.100 0.276 0.000 0.885 42 G HN 0.561 nan 8.290 nan 0.000 0.467 43 I N 1.867 122.840 120.570 0.672 0.000 2.378 43 I HA 0.243 4.413 4.170 0.000 0.000 0.291 43 I C -0.077 176.158 176.117 0.196 0.000 0.992 43 I CA -0.907 60.668 61.300 0.459 0.000 1.154 43 I CB 1.841 40.064 38.000 0.371 0.000 1.315 43 I HN 0.457 nan 8.210 nan 0.000 0.448 44 H N 6.217 125.244 119.070 -0.072 0.000 2.502 44 H HA 0.269 4.825 4.556 -0.000 0.000 0.327 44 H C 0.586 175.774 175.328 -0.233 0.000 1.099 44 H CA -0.168 55.616 56.048 -0.440 0.000 1.323 44 H CB 1.525 31.091 29.762 -0.326 0.000 1.450 44 H HN 0.599 nan 8.280 nan 0.000 0.502 45 K N 2.429 122.523 120.400 -0.510 0.000 2.090 45 K HA -0.227 4.093 4.320 0.000 0.000 0.218 45 K C 0.993 177.574 176.600 -0.032 0.000 1.055 45 K CA 2.122 58.255 56.287 -0.256 0.000 0.941 45 K CB 0.083 32.391 32.500 -0.322 0.000 0.722 45 K HN 0.574 nan 8.250 nan 0.000 0.458 46 N N 1.332 120.188 118.700 0.259 0.000 2.322 46 N HA 0.001 4.741 4.740 0.000 0.000 0.216 46 N C -0.679 174.935 175.510 0.173 0.000 1.144 46 N CA 0.292 53.478 53.050 0.227 0.000 0.830 46 N CB 0.204 38.858 38.487 0.278 0.000 1.034 46 N HN 0.185 nan 8.380 nan 0.000 0.484 47 D N 1.106 121.566 120.400 0.099 0.000 2.341 47 D HA 0.121 4.761 4.640 0.000 0.000 0.245 47 D C 0.790 177.055 176.300 -0.060 0.000 1.106 47 D CA 0.520 54.531 54.000 0.018 0.000 0.905 47 D CB 1.337 42.069 40.800 -0.113 0.000 1.202 47 D HN 0.179 nan 8.370 nan 0.000 0.426 48 T N -1.908 112.749 114.554 0.173 0.000 2.906 48 T HA 0.140 4.490 4.350 0.000 0.000 0.295 48 T C 1.015 176.101 174.700 0.643 0.000 1.075 48 T CA -0.980 61.324 62.100 0.341 0.000 1.005 48 T CB 1.034 70.031 68.868 0.214 0.000 1.136 48 T HN 0.572 nan 8.240 nan 0.000 0.498 49 W N 1.029 122.585 121.300 0.428 0.000 2.336 49 W HA -0.186 4.474 4.660 -0.000 0.000 0.277 49 W C 1.082 177.690 176.519 0.147 0.000 1.211 49 W CA 1.453 58.933 57.345 0.226 0.000 1.187 49 W CB 0.141 29.653 29.460 0.086 0.000 1.132 49 W HN 0.771 nan 8.180 nan 0.000 0.562 50 E N 0.490 120.777 120.200 0.144 0.000 2.150 50 E HA -0.159 4.191 4.350 0.000 0.000 0.193 50 E C 1.306 177.902 176.600 -0.005 0.000 0.985 50 E CA 1.562 57.966 56.400 0.006 0.000 0.814 50 E CB -0.528 29.206 29.700 0.057 0.000 0.752 50 E HN 0.434 nan 8.360 nan 0.000 0.466 51 D N 1.037 121.495 120.400 0.096 0.000 2.091 51 D HA -0.054 4.586 4.640 0.000 0.000 0.199 51 D C 1.945 178.289 176.300 0.074 0.000 0.980 51 D CA 1.613 55.698 54.000 0.142 0.000 0.831 51 D CB -0.341 40.603 40.800 0.239 0.000 0.987 51 D HN 0.145 nan 8.370 nan 0.000 0.460 52 A N 0.733 123.569 122.820 0.026 0.000 1.903 52 A HA -0.219 4.101 4.320 0.000 0.000 0.219 52 A C 2.225 179.494 177.584 -0.526 0.000 1.191 52 A CA 1.317 53.198 52.037 -0.260 0.000 0.638 52 A CB -1.022 17.583 19.000 -0.658 0.000 0.823 52 A HN 0.219 nan 8.150 nan 0.000 0.451 53 L N -2.524 118.285 121.223 -0.690 0.000 2.017 53 L HA -0.203 4.137 4.340 0.000 0.000 0.208 53 L C 2.599 179.290 176.870 -0.298 0.000 1.073 53 L CA 1.922 56.409 54.840 -0.588 0.000 0.745 53 L CB -0.702 41.030 42.059 -0.544 0.000 0.894 53 L HN 0.587 nan 8.230 nan 0.000 0.432 54 Y N 0.824 120.971 120.300 -0.254 0.000 2.081 54 Y HA -0.324 4.226 4.550 0.000 0.000 0.280 54 Y C 2.534 178.343 175.900 -0.151 0.000 1.163 54 Y CA 1.590 59.595 58.100 -0.159 0.000 1.135 54 Y CB -0.138 38.266 38.460 -0.094 0.000 0.970 54 Y HN -0.011 nan 8.280 nan 0.000 0.498 55 I N 0.259 120.740 120.570 -0.148 0.000 2.118 55 I HA -0.362 3.808 4.170 0.000 0.000 0.241 55 I C 2.514 178.474 176.117 -0.262 0.000 1.070 55 I CA 1.893 63.089 61.300 -0.174 0.000 1.327 55 I CB -1.385 36.595 38.000 -0.033 0.000 1.034 55 I HN 0.331 nan 8.210 nan 0.000 0.405 56 I N 0.406 120.729 120.570 -0.413 0.000 2.127 56 I HA -0.335 3.835 4.170 0.000 0.000 0.241 56 I C 2.838 178.687 176.117 -0.446 0.000 1.075 56 I CA 1.521 62.386 61.300 -0.724 0.000 1.334 56 I CB -0.525 36.843 38.000 -1.055 0.000 1.040 56 I HN 0.227 nan 8.210 nan 0.000 0.405 57 R N 1.222 121.498 120.500 -0.373 0.000 2.133 57 R HA -0.231 4.109 4.340 0.000 0.000 0.247 57 R C 2.215 178.375 176.300 -0.233 0.000 1.151 57 R CA 1.588 57.527 56.100 -0.269 0.000 0.971 57 R CB -0.044 30.106 30.300 -0.250 0.000 0.866 57 R HN 0.183 nan 8.270 nan 0.000 0.447 58 K N 0.420 120.643 120.400 -0.294 0.000 1.991 58 K HA -0.053 4.267 4.320 0.000 0.000 0.207 58 K C 2.235 178.778 176.600 -0.095 0.000 1.045 58 K CA 1.415 57.556 56.287 -0.243 0.000 0.937 58 K CB -0.874 31.412 32.500 -0.356 0.000 0.720 58 K HN 0.271 nan 8.250 nan 0.000 0.438 59 C N 1.435 120.726 119.300 -0.015 0.000 2.396 59 C HA -0.124 4.336 4.460 0.000 0.000 0.277 59 C C 2.854 177.931 174.990 0.145 0.000 1.231 59 C CA 0.709 59.801 59.018 0.123 0.000 1.775 59 C CB -1.107 26.830 27.740 0.327 0.000 2.036 59 C HN 0.359 nan 8.230 nan 0.000 0.484 60 L N 0.298 121.580 121.223 0.098 0.000 2.131 60 L HA -0.035 4.305 4.340 0.000 0.000 0.206 60 L C 2.204 179.062 176.870 -0.021 0.000 1.087 60 L CA 1.269 56.145 54.840 0.060 0.000 0.767 60 L CB -0.425 41.643 42.059 0.015 0.000 0.917 60 L HN 0.388 nan 8.230 nan 0.000 0.441 61 N N -0.767 117.905 118.700 -0.046 0.000 2.414 61 N HA 0.145 4.885 4.740 0.000 0.000 0.177 61 N C 0.509 176.006 175.510 -0.023 0.000 1.062 61 N CA 0.050 53.068 53.050 -0.054 0.000 0.890 61 N CB 0.253 38.693 38.487 -0.079 0.000 1.070 61 N HN 0.093 nan 8.380 nan 0.000 0.454 62 L N 1.850 123.057 121.223 -0.027 0.000 2.559 62 L HA -0.032 4.308 4.340 0.000 0.000 0.282 62 L C 0.444 177.336 176.870 0.037 0.000 1.232 62 L CA 0.448 55.269 54.840 -0.031 0.000 0.885 62 L CB 0.320 42.333 42.059 -0.078 0.000 1.131 62 L HN -0.116 nan 8.230 nan 0.000 0.498 63 R N 4.687 125.207 120.500 0.033 0.000 2.522 63 R HA 0.269 4.609 4.340 0.000 0.000 0.290 63 R C 0.147 176.533 176.300 0.144 0.000 1.216 63 R CA -0.104 56.084 56.100 0.147 0.000 1.250 63 R CB 0.305 30.699 30.300 0.156 0.000 1.143 63 R HN 0.572 nan 8.270 nan 0.000 0.553 64 L N 1.258 122.563 121.223 0.137 0.000 2.818 64 L HA 0.313 4.653 4.340 0.000 0.000 0.243 64 L C -0.160 176.748 176.870 0.064 0.000 1.185 64 L CA -0.223 54.498 54.840 -0.198 0.000 0.988 64 L CB 0.266 42.010 42.059 -0.525 0.000 1.292 64 L HN 0.414 nan 8.230 nan 0.000 0.519 65 W N 1.146 122.671 121.300 0.374 0.000 2.532 65 W HA 0.327 4.987 4.660 -0.000 0.000 0.321 65 W C -0.324 176.351 176.519 0.259 0.000 1.037 65 W CA -0.995 56.545 57.345 0.325 0.000 1.220 65 W CB 1.546 31.126 29.460 0.200 0.000 1.361 65 W HN -0.003 nan 8.180 nan 0.000 0.468 66 N N 2.101 120.983 118.700 0.303 0.000 2.458 66 N HA -0.094 4.646 4.740 0.000 0.000 0.258 66 N C 0.069 175.666 175.510 0.145 0.000 1.219 66 N CA 0.499 53.601 53.050 0.086 0.000 0.902 66 N CB 0.507 38.950 38.487 -0.074 0.000 1.076 66 N HN 0.354 nan 8.380 nan 0.000 0.455 67 N N 1.862 120.610 118.700 0.080 0.000 3.188 67 N HA -0.010 4.730 4.740 0.000 0.000 0.279 67 N C -0.616 174.913 175.510 0.031 0.000 1.213 67 N CA -0.327 52.761 53.050 0.063 0.000 1.138 67 N CB 0.087 38.602 38.487 0.047 0.000 1.417 67 N HN 0.344 nan 8.380 nan 0.000 0.526 68 D N 0.144 120.568 120.400 0.040 0.000 4.018 68 D HA -0.305 4.335 4.640 0.000 0.000 0.207 68 D C 0.786 177.081 176.300 -0.010 0.000 1.219 68 D CA 2.119 56.131 54.000 0.020 0.000 2.366 68 D CB -0.890 39.919 40.800 0.015 0.000 1.202 68 D HN 0.715 nan 8.370 nan 0.000 0.414 69 N N 0.265 118.951 118.700 -0.023 0.000 2.266 69 N HA -0.014 4.726 4.740 0.000 0.000 0.217 69 N C -0.187 175.280 175.510 -0.072 0.000 1.211 69 N CA 0.042 53.063 53.050 -0.048 0.000 0.881 69 N CB 0.370 38.837 38.487 -0.034 0.000 1.153 69 N HN 0.208 nan 8.380 nan 0.000 0.489 70 K N 3.105 123.476 120.400 -0.049 0.000 2.167 70 K HA 0.110 4.430 4.320 0.000 0.000 0.275 70 K C 0.001 176.546 176.600 -0.091 0.000 1.103 70 K CA -0.052 56.205 56.287 -0.051 0.000 0.963 70 K CB -0.060 32.434 32.500 -0.009 0.000 1.243 70 K HN 0.266 nan 8.250 nan 0.000 0.407 71 T N -0.329 114.106 114.554 -0.198 0.000 2.923 71 T HA -0.153 4.197 4.350 0.000 0.000 0.309 71 T C 0.179 174.774 174.700 -0.175 0.000 1.059 71 T CA -0.387 61.455 62.100 -0.429 0.000 1.133 71 T CB -0.226 68.296 68.868 -0.577 0.000 1.053 71 T HN 0.723 nan 8.240 nan 0.000 0.530 72 W N 1.449 122.771 121.300 0.037 0.000 7.300 72 W HA -0.189 4.471 4.660 0.000 0.000 0.426 72 W C 0.640 177.190 176.519 0.052 0.000 1.742 72 W CA 0.426 57.797 57.345 0.044 0.000 1.175 72 W CB -1.408 28.064 29.460 0.020 0.000 2.959 72 W HN 0.968 nan 8.180 nan 0.000 1.559 73 D N 0.199 120.761 120.400 0.271 0.000 2.470 73 D HA 0.036 4.676 4.640 0.000 0.000 0.238 73 D C 0.716 177.103 176.300 0.144 0.000 1.054 73 D CA 0.799 54.895 54.000 0.160 0.000 0.896 73 D CB 0.448 41.308 40.800 0.101 0.000 1.118 73 D HN -0.132 nan 8.370 nan 0.000 0.497 74 K N 1.035 121.554 120.400 0.198 0.000 2.422 74 K HA 0.320 4.640 4.320 0.000 0.000 0.251 74 K C -0.618 176.108 176.600 0.211 0.000 0.933 74 K CA -0.837 55.529 56.287 0.132 0.000 0.798 74 K CB 1.828 34.362 32.500 0.057 0.000 1.238 74 K HN 0.123 nan 8.250 nan 0.000 0.428 75 N N -0.573 118.180 118.700 0.088 0.000 2.538 75 N HA 0.100 4.840 4.740 0.000 0.000 0.292 75 N C 0.814 176.296 175.510 -0.046 0.000 1.262 75 N CA -0.711 52.417 53.050 0.130 0.000 0.976 75 N CB 0.032 38.544 38.487 0.041 0.000 1.161 75 N HN 0.161 nan 8.380 nan 0.000 0.598 76 V N 0.013 119.941 119.914 0.022 0.000 2.515 76 V HA -0.192 3.928 4.120 0.000 0.000 0.250 76 V C 1.938 177.858 176.094 -0.289 0.000 1.058 76 V CA 1.956 64.160 62.300 -0.159 0.000 1.064 76 V CB -0.720 31.205 31.823 0.169 0.000 0.675 76 V HN 0.748 nan 8.190 nan 0.000 0.461 77 K N -0.831 119.357 120.400 -0.352 0.000 2.076 77 K HA -0.070 4.250 4.320 0.000 0.000 0.204 77 K C 1.794 178.182 176.600 -0.353 0.000 1.051 77 K CA 1.315 57.266 56.287 -0.560 0.000 0.949 77 K CB -0.550 31.466 32.500 -0.807 0.000 0.726 77 K HN 0.345 nan 8.250 nan 0.000 0.443 78 D N 1.514 121.739 120.400 -0.291 0.000 2.239 78 D HA -0.153 4.487 4.640 0.000 0.000 0.202 78 D C 1.678 177.793 176.300 -0.310 0.000 0.993 78 D CA 1.164 55.023 54.000 -0.235 0.000 0.874 78 D CB -0.018 40.678 40.800 -0.173 0.000 0.922 78 D HN 0.229 nan 8.370 nan 0.000 0.464 79 L N -0.794 120.126 121.223 -0.505 0.000 2.640 79 L HA 0.133 4.473 4.340 0.000 0.000 0.230 79 L C 0.042 176.450 176.870 -0.770 0.000 1.123 79 L CA -0.096 54.258 54.840 -0.810 0.000 0.900 79 L CB -0.106 41.077 42.059 -1.459 0.000 1.146 79 L HN -0.113 nan 8.230 nan 0.000 0.484 80 N N -1.543 116.937 118.700 -0.367 0.000 2.741 80 N HA -0.227 4.513 4.740 0.000 0.000 0.250 80 N C -0.435 175.140 175.510 0.108 0.000 1.115 80 N CA 0.529 53.555 53.050 -0.040 0.000 0.724 80 N CB -0.801 37.681 38.487 -0.009 0.000 1.090 80 N HN 0.208 nan 8.380 nan 0.000 0.558 81 Y N 0.639 120.908 120.300 -0.053 0.000 2.378 81 Y HA 0.507 5.057 4.550 0.000 0.000 0.351 81 Y C 1.162 177.096 175.900 0.057 0.000 1.351 81 Y CA -0.813 57.252 58.100 -0.058 0.000 1.616 81 Y CB 0.433 38.767 38.460 -0.211 0.000 1.622 81 Y HN -0.002 nan 8.280 nan 0.000 0.568 82 E N 0.060 120.398 120.200 0.230 0.000 2.256 82 E HA 0.545 4.895 4.350 0.000 0.000 0.267 82 E C -1.640 175.024 176.600 0.107 0.000 0.892 82 E CA -0.754 55.713 56.400 0.111 0.000 0.775 82 E CB 1.942 31.662 29.700 0.034 0.000 1.207 82 E HN 0.233 nan 8.360 nan 0.000 0.420 83 L N 2.265 123.506 121.223 0.030 0.000 2.334 83 L HA 0.433 4.773 4.340 0.000 0.000 0.276 83 L C -1.069 175.729 176.870 -0.119 0.000 1.014 83 L CA -0.698 54.118 54.840 -0.040 0.000 0.815 83 L CB 1.169 43.146 42.059 -0.137 0.000 1.268 83 L HN 0.370 nan 8.230 nan 0.000 0.428 84 L N 4.505 125.657 121.223 -0.118 0.000 2.294 84 L HA 0.566 4.906 4.340 0.000 0.000 0.283 84 L C -0.868 175.883 176.870 -0.198 0.000 1.015 84 L CA -0.151 54.601 54.840 -0.146 0.000 0.831 84 L CB 0.649 42.637 42.059 -0.118 0.000 1.217 84 L HN 0.285 nan 8.230 nan 0.000 0.420 85 I N 6.397 126.839 120.570 -0.214 0.000 2.331 85 I HA 0.433 4.603 4.170 0.000 0.000 0.292 85 I C -0.276 175.839 176.117 -0.004 0.000 0.998 85 I CA -0.566 60.635 61.300 -0.166 0.000 1.267 85 I CB 1.306 39.140 38.000 -0.276 0.000 1.386 85 I HN 0.258 nan 8.210 nan 0.000 0.476 86 V N 4.452 124.350 119.914 -0.027 0.000 2.577 86 V HA 0.243 4.363 4.120 0.000 0.000 0.303 86 V C 0.314 176.426 176.094 0.030 0.000 1.042 86 V CA -0.752 61.509 62.300 -0.065 0.000 0.872 86 V CB 1.968 33.550 31.823 -0.402 0.000 0.998 86 V HN 0.827 nan 8.190 nan 0.000 0.423 87 S N 3.424 119.121 115.700 -0.004 0.000 2.498 87 S HA 0.156 4.626 4.470 0.000 0.000 0.314 87 S C 0.025 174.605 174.600 -0.034 0.000 1.141 87 S CA -0.230 57.954 58.200 -0.027 0.000 1.087 87 S CB 0.003 62.995 63.200 -0.346 0.000 1.178 87 S HN 0.696 nan 8.310 nan 0.000 0.533 88 Q N 5.014 124.859 119.800 0.074 0.000 2.571 88 Q HA 0.280 4.620 4.340 0.000 0.000 0.222 88 Q C 0.400 176.414 176.000 0.023 0.000 1.167 88 Q CA -0.550 55.281 55.803 0.046 0.000 0.966 88 Q CB -0.250 28.600 28.738 0.187 0.000 1.274 88 Q HN 0.824 nan 8.270 nan 0.000 0.552 89 F N 0.891 120.824 119.950 -0.028 0.000 2.325 89 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 89 F C 1.625 177.468 175.800 0.071 0.000 1.090 89 F CA 1.183 59.224 58.000 0.070 0.000 1.392 89 F CB -0.805 38.178 39.000 -0.028 0.000 1.053 89 F HN 0.402 nan 8.300 nan 0.000 0.521 90 T N -0.947 112.889 114.554 -1.196 0.000 3.139 90 T HA -0.088 4.262 4.350 0.000 0.000 0.267 90 T C 1.626 176.218 174.700 -0.180 0.000 1.164 90 T CA 1.045 62.577 62.100 -0.946 0.000 1.075 90 T CB -1.067 67.289 68.868 -0.853 0.000 0.904 90 T HN 0.540 nan 8.240 nan 0.000 0.540 91 L N -0.417 120.677 121.223 -0.214 0.000 2.622 91 L HA 0.235 4.575 4.340 0.000 0.000 0.233 91 L C 0.379 177.002 176.870 -0.411 0.000 1.156 91 L CA 0.447 55.122 54.840 -0.274 0.000 0.866 91 L CB -0.249 41.608 42.059 -0.337 0.000 0.980 91 L HN 0.324 nan 8.230 nan 0.000 0.448 92 F N -0.667 119.409 119.950 0.210 0.000 2.963 92 F HA 0.307 4.834 4.527 0.000 0.000 0.321 92 F C 1.337 177.272 175.800 0.226 0.000 1.234 92 F CA -0.748 57.388 58.000 0.226 0.000 1.296 92 F CB -0.029 39.116 39.000 0.241 0.000 0.981 92 F HN -0.158 nan 8.300 nan 0.000 0.507 93 G N 1.136 110.079 108.800 0.239 0.000 2.439 93 G HA2 -0.024 3.936 3.960 0.000 0.000 0.298 93 G HA3 -0.024 3.936 3.960 0.000 0.000 0.298 93 G C -0.077 174.762 174.900 -0.101 0.000 1.044 93 G CA -0.367 44.693 45.100 -0.067 0.000 1.168 93 G HN 0.150 nan 8.290 nan 0.000 0.433 94 N N 1.806 120.417 118.700 -0.148 0.000 2.420 94 N HA 0.122 4.862 4.740 0.000 0.000 0.262 94 N C 1.134 176.567 175.510 -0.128 0.000 1.144 94 N CA 0.130 53.131 53.050 -0.081 0.000 0.952 94 N CB 1.136 39.601 38.487 -0.037 0.000 1.081 94 N HN 0.489 nan 8.380 nan 0.000 0.480 95 T N -0.379 114.124 114.554 -0.085 0.000 3.145 95 T HA 0.224 4.574 4.350 0.000 0.000 0.281 95 T C 1.242 175.909 174.700 -0.055 0.000 1.003 95 T CA -0.271 61.778 62.100 -0.084 0.000 0.901 95 T CB 0.349 69.168 68.868 -0.081 0.000 1.112 95 T HN 0.281 nan 8.240 nan 0.000 0.535 96 K N 1.591 121.967 120.400 -0.040 0.000 2.026 96 K HA 0.026 4.346 4.320 0.000 0.000 0.208 96 K C 1.615 178.199 176.600 -0.026 0.000 1.048 96 K CA 1.089 57.361 56.287 -0.025 0.000 0.929 96 K CB -0.059 32.435 32.500 -0.010 0.000 0.713 96 K HN 0.084 nan 8.250 nan 0.000 0.439 97 K N 0.269 120.651 120.400 -0.031 0.000 2.708 97 K HA 0.113 4.433 4.320 0.000 0.000 0.219 97 K C -0.439 176.139 176.600 -0.037 0.000 1.068 97 K CA 0.149 56.419 56.287 -0.027 0.000 1.212 97 K CB 0.427 32.915 32.500 -0.021 0.000 0.978 97 K HN 0.378 nan 8.250 nan 0.000 0.475 98 G N -0.112 108.663 108.800 -0.042 0.000 2.298 98 G HA2 -0.189 3.771 3.960 0.000 0.000 0.309 98 G HA3 -0.189 3.771 3.960 0.000 0.000 0.309 98 G C -0.381 174.487 174.900 -0.053 0.000 1.279 98 G CA -0.471 44.604 45.100 -0.042 0.000 1.042 98 G HN 0.147 nan 8.290 nan 0.000 0.480 99 N N -0.226 118.446 118.700 -0.047 0.000 2.407 99 N HA 0.075 4.815 4.740 0.000 0.000 0.182 99 N C 0.782 176.263 175.510 -0.049 0.000 1.079 99 N CA 0.473 53.496 53.050 -0.044 0.000 0.882 99 N CB 0.442 38.913 38.487 -0.027 0.000 1.106 99 N HN 0.533 nan 8.380 nan 0.000 0.461 100 K N 2.761 123.131 120.400 -0.051 0.000 2.262 100 K HA 0.216 4.536 4.320 0.000 0.000 0.288 100 K C -2.484 174.035 176.600 -0.135 0.000 1.090 100 K CA -1.440 54.815 56.287 -0.054 0.000 0.918 100 K CB 0.547 33.030 32.500 -0.029 0.000 1.139 100 K HN -0.102 nan 8.250 nan 0.000 0.462 101 P HA 0.043 nan 4.420 nan 0.000 0.271 101 P C -1.154 175.688 177.300 -0.763 0.000 1.220 101 P CA -0.364 62.448 63.100 -0.479 0.000 0.768 101 P CB 0.776 32.127 31.700 -0.582 0.000 0.848 102 D N 2.134 122.199 120.400 -0.559 0.000 2.316 102 D HA 0.176 4.816 4.640 0.000 0.000 0.245 102 D C -0.810 175.219 176.300 -0.452 0.000 1.171 102 D CA -0.299 53.423 54.000 -0.464 0.000 0.856 102 D CB -0.065 40.568 40.800 -0.279 0.000 1.090 102 D HN 0.138 nan 8.370 nan 0.000 0.476 103 F N 3.549 123.514 119.950 0.026 0.000 2.753 103 F HA 0.213 4.740 4.527 0.000 0.000 0.314 103 F C 1.445 177.324 175.800 0.131 0.000 1.215 103 F CA -0.557 57.546 58.000 0.170 0.000 1.243 103 F CB 0.099 39.318 39.000 0.366 0.000 1.400 103 F HN 0.513 nan 8.300 nan 0.000 0.548 104 H N 0.255 119.418 119.070 0.154 0.000 2.333 104 H HA 0.070 4.626 4.556 0.000 0.000 0.302 104 H C 2.159 177.461 175.328 -0.043 0.000 1.075 104 H CA 1.505 57.585 56.048 0.053 0.000 1.348 104 H CB 0.009 29.780 29.762 0.016 0.000 1.393 104 H HN 0.384 nan 8.280 nan 0.000 0.509 105 L N 0.560 121.803 121.223 0.034 0.000 2.549 105 L HA 0.035 4.375 4.340 0.000 0.000 0.229 105 L C 1.022 177.451 176.870 -0.736 0.000 1.158 105 L CA 0.050 54.669 54.840 -0.368 0.000 0.842 105 L CB -0.261 41.613 42.059 -0.309 0.000 0.952 105 L HN 0.076 nan 8.230 nan 0.000 0.452 106 A N 1.159 123.755 122.820 -0.373 0.000 2.444 106 A HA 0.077 4.397 4.320 0.000 0.000 0.273 106 A C 0.465 177.944 177.584 -0.174 0.000 1.136 106 A CA -0.133 51.738 52.037 -0.277 0.000 0.799 106 A CB -0.043 19.140 19.000 0.305 0.000 1.081 106 A HN 0.142 nan 8.150 nan 0.000 0.509 107 K N 2.505 122.789 120.400 -0.193 0.000 2.491 107 K HA -0.011 4.309 4.320 0.000 0.000 0.279 107 K C 0.503 177.095 176.600 -0.012 0.000 1.026 107 K CA 0.266 56.492 56.287 -0.102 0.000 1.070 107 K CB 0.319 32.772 32.500 -0.077 0.000 0.887 107 K HN 0.886 nan 8.250 nan 0.000 0.481 108 E N 4.913 125.098 120.200 -0.026 0.000 2.459 108 E HA -0.067 4.283 4.350 0.000 0.000 0.264 108 E C -2.120 174.504 176.600 0.039 0.000 1.055 108 E CA -0.901 55.493 56.400 -0.009 0.000 0.957 108 E CB 0.182 29.871 29.700 -0.017 0.000 0.952 108 E HN 0.347 nan 8.360 nan 0.000 0.448 109 P HA -0.126 nan 4.420 nan 0.000 0.222 109 P C 0.229 177.563 177.300 0.056 0.000 1.147 109 P CA 1.062 64.254 63.100 0.153 0.000 0.790 109 P CB 0.144 31.910 31.700 0.110 0.000 0.780 110 N N -0.309 118.394 118.700 0.005 0.000 2.220 110 N HA -0.061 4.679 4.740 0.000 0.000 0.182 110 N C 1.594 177.083 175.510 -0.035 0.000 1.023 110 N CA 1.043 54.072 53.050 -0.035 0.000 0.856 110 N CB -0.299 38.176 38.487 -0.019 0.000 0.997 110 N HN 0.277 nan 8.380 nan 0.000 0.429 111 E N 1.187 121.387 120.200 0.001 0.000 2.208 111 E HA 0.031 4.381 4.350 0.000 0.000 0.193 111 E C 1.984 178.628 176.600 0.074 0.000 0.988 111 E CA 0.553 56.969 56.400 0.026 0.000 0.828 111 E CB 0.023 29.729 29.700 0.010 0.000 0.763 111 E HN 0.289 nan 8.360 nan 0.000 0.478 112 A N 1.410 124.283 122.820 0.089 0.000 1.865 112 A HA -0.216 4.104 4.320 0.000 0.000 0.217 112 A C 2.170 179.826 177.584 0.119 0.000 1.191 112 A CA 1.279 53.440 52.037 0.207 0.000 0.623 112 A CB -0.756 18.467 19.000 0.371 0.000 0.826 112 A HN 0.261 nan 8.150 nan 0.000 0.444 113 L N -0.527 120.528 121.223 -0.281 0.000 2.021 113 L HA -0.210 4.130 4.340 0.000 0.000 0.215 113 L C 2.252 179.076 176.870 -0.077 0.000 1.074 113 L CA 2.095 56.615 54.840 -0.533 0.000 0.760 113 L CB -0.538 41.142 42.059 -0.631 0.000 0.889 113 L HN 0.393 nan 8.230 nan 0.000 0.433 114 I N -1.630 118.948 120.570 0.013 0.000 2.127 114 I HA -0.331 3.839 4.170 0.000 0.000 0.241 114 I C 2.188 178.421 176.117 0.193 0.000 1.075 114 I CA 1.625 62.975 61.300 0.084 0.000 1.334 114 I CB -0.442 37.603 38.000 0.075 0.000 1.040 114 I HN 0.238 nan 8.210 nan 0.000 0.405 115 F N -0.268 119.756 119.950 0.125 0.000 2.102 115 F HA -0.307 4.220 4.527 0.000 0.000 0.298 115 F C 2.497 178.472 175.800 0.293 0.000 1.105 115 F CA 1.845 59.980 58.000 0.225 0.000 1.239 115 F CB -0.850 38.304 39.000 0.256 0.000 0.991 115 F HN 0.145 nan 8.300 nan 0.000 0.474 116 Y N 1.329 121.822 120.300 0.321 0.000 2.081 116 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 116 Y C 2.386 178.389 175.900 0.172 0.000 1.163 116 Y CA 2.359 60.619 58.100 0.266 0.000 1.135 116 Y CB -0.811 37.838 38.460 0.315 0.000 0.970 116 Y HN 0.041 nan 8.280 nan 0.000 0.498 117 N N 0.399 119.193 118.700 0.158 0.000 2.244 117 N HA -0.172 4.568 4.740 0.000 0.000 0.183 117 N C 1.796 177.299 175.510 -0.012 0.000 1.016 117 N CA 1.424 54.493 53.050 0.032 0.000 0.866 117 N CB -0.318 38.214 38.487 0.075 0.000 0.980 117 N HN 0.412 nan 8.380 nan 0.000 0.430 118 K N 0.955 121.350 120.400 -0.008 0.000 2.103 118 K HA 0.066 4.386 4.320 0.000 0.000 0.204 118 K C 2.041 178.743 176.600 0.169 0.000 1.052 118 K CA 0.461 56.720 56.287 -0.046 0.000 0.945 118 K CB -0.002 32.319 32.500 -0.298 0.000 0.722 118 K HN 0.010 nan 8.250 nan 0.000 0.443 119 I N 1.148 121.809 120.570 0.151 0.000 2.091 119 I HA -0.347 3.823 4.170 0.000 0.000 0.239 119 I C 1.867 178.088 176.117 0.173 0.000 1.061 119 I CA 1.002 62.370 61.300 0.114 0.000 1.317 119 I CB -0.309 37.726 38.000 0.057 0.000 1.031 119 I HN 0.169 nan 8.210 nan 0.000 0.401 120 I N 0.319 120.901 120.570 0.020 0.000 2.151 120 I HA -0.344 3.826 4.170 0.000 0.000 0.243 120 I C 2.248 178.424 176.117 0.099 0.000 1.080 120 I CA 1.786 63.096 61.300 0.017 0.000 1.339 120 I CB -1.600 36.307 38.000 -0.156 0.000 1.039 120 I HN 0.345 nan 8.210 nan 0.000 0.409 121 D N 0.361 120.800 120.400 0.066 0.000 2.097 121 D HA -0.210 4.430 4.640 0.000 0.000 0.195 121 D C 2.124 178.487 176.300 0.106 0.000 0.989 121 D CA 1.338 55.376 54.000 0.063 0.000 0.827 121 D CB 0.086 40.898 40.800 0.020 0.000 0.966 121 D HN 0.309 nan 8.370 nan 0.000 0.456 122 E N 0.158 120.450 120.200 0.153 0.000 2.072 122 E HA -0.140 4.210 4.350 0.000 0.000 0.191 122 E C 1.948 178.594 176.600 0.075 0.000 0.985 122 E CA 0.650 57.133 56.400 0.139 0.000 0.801 122 E CB -0.458 29.381 29.700 0.231 0.000 0.750 122 E HN 0.126 nan 8.360 nan 0.000 0.452 123 F N 1.160 121.125 119.950 0.025 0.000 2.043 123 F HA -0.233 4.294 4.527 0.000 0.000 0.297 123 F C 2.236 178.061 175.800 0.041 0.000 1.118 123 F CA 1.924 59.935 58.000 0.019 0.000 1.202 123 F CB -0.431 38.561 39.000 -0.014 0.000 0.965 123 F HN 0.015 nan 8.300 nan 0.000 0.482 124 K N -0.176 120.363 120.400 0.231 0.000 2.044 124 K HA -0.256 4.064 4.320 0.000 0.000 0.210 124 K C 2.134 178.792 176.600 0.097 0.000 1.049 124 K CA 1.933 58.285 56.287 0.109 0.000 0.927 124 K CB -0.279 32.252 32.500 0.052 0.000 0.713 124 K HN 0.124 nan 8.250 nan 0.000 0.443 125 K N 0.759 121.215 120.400 0.093 0.000 2.217 125 K HA -0.103 4.217 4.320 0.000 0.000 0.202 125 K C 1.860 178.513 176.600 0.087 0.000 1.051 125 K CA 1.032 57.363 56.287 0.074 0.000 0.952 125 K CB 0.226 32.762 32.500 0.060 0.000 0.736 125 K HN 0.134 nan 8.250 nan 0.000 0.453 126 Q N -1.101 118.759 119.800 0.100 0.000 2.482 126 Q HA -0.102 4.238 4.340 0.000 0.000 0.209 126 Q C 0.308 176.420 176.000 0.188 0.000 0.961 126 Q CA 0.682 56.539 55.803 0.090 0.000 0.945 126 Q CB 0.408 29.153 28.738 0.012 0.000 1.012 126 Q HN 0.343 nan 8.270 nan 0.000 0.515 127 Y N -1.325 119.005 120.300 0.050 0.000 2.793 127 Y HA 0.294 4.844 4.550 0.000 0.000 0.114 127 Y C -0.930 174.991 175.900 0.035 0.000 0.937 127 Y CA -0.176 57.951 58.100 0.046 0.000 1.872 127 Y CB 0.631 39.137 38.460 0.076 0.000 1.213 127 Y HN -0.142 nan 8.280 nan 0.000 0.218 128 N N 0.898 119.525 118.700 -0.123 0.000 2.555 128 N HA 0.130 4.870 4.740 0.000 0.000 0.265 128 N C -0.823 174.565 175.510 -0.204 0.000 1.135 128 N CA 0.128 53.011 53.050 -0.279 0.000 0.925 128 N CB 1.909 40.010 38.487 -0.644 0.000 1.662 128 N HN 0.361 nan 8.380 nan 0.000 0.489 129 D N 0.537 120.862 120.400 -0.124 0.000 2.178 129 D HA -0.035 4.605 4.640 0.000 0.000 0.202 129 D C 0.363 176.598 176.300 -0.110 0.000 0.974 129 D CA 1.388 55.336 54.000 -0.087 0.000 0.841 129 D CB 0.419 41.188 40.800 -0.053 0.000 0.953 129 D HN 0.474 nan 8.370 nan 0.000 0.478 130 D N -0.849 119.467 120.400 -0.140 0.000 2.350 130 D HA 0.007 4.647 4.640 0.000 0.000 0.213 130 D C 1.445 177.655 176.300 -0.150 0.000 1.031 130 D CA 0.265 54.193 54.000 -0.120 0.000 0.861 130 D CB 0.309 41.053 40.800 -0.095 0.000 0.926 130 D HN 0.154 nan 8.370 nan 0.000 0.520 131 K N 0.155 120.408 120.400 -0.245 0.000 2.354 131 K HA 0.156 4.476 4.320 0.000 0.000 0.194 131 K C 0.709 177.204 176.600 -0.175 0.000 1.045 131 K CA 0.045 56.182 56.287 -0.250 0.000 1.026 131 K CB 1.364 33.542 32.500 -0.536 0.000 0.866 131 K HN 0.110 nan 8.250 nan 0.000 0.530 132 I N 2.093 122.556 120.570 -0.178 0.000 2.365 132 I HA 0.244 4.414 4.170 0.000 0.000 0.291 132 I C -0.185 175.856 176.117 -0.127 0.000 1.004 132 I CA -0.719 60.479 61.300 -0.169 0.000 1.311 132 I CB 0.708 38.606 38.000 -0.170 0.000 1.401 132 I HN -0.246 nan 8.210 nan 0.000 0.491 133 K N 6.222 126.548 120.400 -0.124 0.000 2.371 133 K HA 0.678 4.998 4.320 0.000 0.000 0.251 133 K C -0.453 176.103 176.600 -0.073 0.000 0.934 133 K CA -0.486 55.753 56.287 -0.079 0.000 0.798 133 K CB 2.642 35.105 32.500 -0.062 0.000 1.204 133 K HN 0.604 nan 8.250 nan 0.000 0.427 134 I N -1.092 119.467 120.570 -0.017 0.000 2.707 134 I HA 0.715 4.885 4.170 0.000 0.000 0.309 134 I C 0.559 176.709 176.117 0.055 0.000 1.001 134 I CA -0.952 60.381 61.300 0.054 0.000 1.129 134 I CB 1.715 39.800 38.000 0.143 0.000 1.308 134 I HN 0.569 nan 8.210 nan 0.000 0.466 135 G N 2.685 111.534 108.800 0.081 0.000 2.485 135 G HA2 0.261 4.221 3.960 0.000 0.000 0.260 135 G HA3 0.261 4.221 3.960 0.000 0.000 0.260 135 G C -0.758 174.181 174.900 0.064 0.000 1.459 135 G CA -0.578 44.540 45.100 0.030 0.000 1.060 135 G HN 0.786 nan 8.290 nan 0.000 0.546 136 K N -0.573 119.844 120.400 0.027 0.000 2.483 136 K HA 0.366 4.686 4.320 0.000 0.000 0.256 136 K C -0.994 175.623 176.600 0.029 0.000 0.961 136 K CA -0.741 55.580 56.287 0.056 0.000 0.873 136 K CB 0.829 33.361 32.500 0.053 0.000 1.107 136 K HN 0.267 nan 8.250 nan 0.000 0.432 137 F N 3.783 123.667 119.950 -0.110 0.000 2.602 137 F HA 0.140 4.667 4.527 -0.000 0.000 0.385 137 F C 1.376 177.115 175.800 -0.102 0.000 1.063 137 F CA 1.894 59.775 58.000 -0.198 0.000 1.233 137 F CB 0.482 39.327 39.000 -0.258 0.000 1.067 137 F HN 0.921 nan 8.300 nan 0.000 0.564 138 G N 4.042 112.518 108.800 -0.539 0.000 2.225 138 G HA2 -0.330 3.631 3.960 0.000 0.000 0.267 138 G HA3 -0.330 3.631 3.960 0.000 0.000 0.267 138 G C -0.194 174.668 174.900 -0.064 0.000 1.024 138 G CA 0.168 45.090 45.100 -0.296 0.000 0.784 138 G HN 0.738 nan 8.290 nan 0.000 0.507 139 N N -1.149 117.525 118.700 -0.044 0.000 2.335 139 N HA 0.401 5.141 4.740 0.000 0.000 0.304 139 N C -0.466 175.070 175.510 0.043 0.000 1.135 139 N CA -0.710 52.360 53.050 0.034 0.000 0.817 139 N CB 1.365 39.884 38.487 0.053 0.000 1.294 139 N HN 0.145 nan 8.380 nan 0.000 0.497 140 Y N 1.373 121.665 120.300 -0.015 0.000 2.620 140 Y HA 0.050 4.600 4.550 0.000 0.000 0.330 140 Y C -0.118 175.777 175.900 -0.009 0.000 1.186 140 Y CA 0.725 58.819 58.100 -0.009 0.000 1.467 140 Y CB 0.371 38.830 38.460 -0.002 0.000 1.262 140 Y HN 0.382 nan 8.280 nan 0.000 0.550 141 M N 4.866 124.245 119.600 -0.369 0.000 2.644 141 M HA 0.280 4.760 4.480 0.000 0.000 0.304 141 M C -1.267 174.878 176.300 -0.259 0.000 1.215 141 M CA -0.781 54.411 55.300 -0.180 0.000 0.871 141 M CB 2.198 34.713 32.600 -0.141 0.000 1.740 141 M HN 0.728 nan 8.290 nan 0.000 0.464 142 N N 2.169 120.853 118.700 -0.028 0.000 2.504 142 N HA 0.574 5.314 4.740 0.000 0.000 0.280 142 N C -1.951 173.564 175.510 0.010 0.000 1.052 142 N CA -0.496 52.566 53.050 0.019 0.000 0.887 142 N CB 1.014 39.581 38.487 0.134 0.000 1.323 142 N HN 0.592 nan 8.380 nan 0.000 0.509 143 I N 1.397 121.968 120.570 0.003 0.000 2.437 143 I HA 0.303 4.473 4.170 0.000 0.000 0.279 143 I C -0.700 175.436 176.117 0.031 0.000 1.028 143 I CA -0.947 60.361 61.300 0.013 0.000 1.142 143 I CB 1.300 39.301 38.000 0.001 0.000 1.266 143 I HN 0.333 nan 8.210 nan 0.000 0.461 144 D N 6.455 126.870 120.400 0.025 0.000 2.398 144 D HA 0.140 4.780 4.640 0.000 0.000 0.250 144 D C 0.112 176.428 176.300 0.027 0.000 1.287 144 D CA 0.294 54.310 54.000 0.026 0.000 0.992 144 D CB 1.124 41.936 40.800 0.021 0.000 1.071 144 D HN 0.141 nan 8.370 nan 0.000 0.514 145 V N 2.298 122.236 119.914 0.040 0.000 2.567 145 V HA 0.256 4.376 4.120 0.000 0.000 0.289 145 V C 0.796 176.910 176.094 0.033 0.000 1.049 145 V CA -0.348 61.979 62.300 0.046 0.000 0.969 145 V CB 1.882 33.754 31.823 0.082 0.000 0.995 145 V HN 0.352 nan 8.190 nan 0.000 0.471 146 T N 4.487 119.058 114.554 0.029 0.000 2.963 146 T HA 0.284 4.634 4.350 0.000 0.000 0.343 146 T C 0.020 174.735 174.700 0.025 0.000 1.146 146 T CA -0.470 61.644 62.100 0.022 0.000 1.016 146 T CB -0.211 68.667 68.868 0.017 0.000 1.046 146 T HN 0.584 nan 8.240 nan 0.000 0.496 147 N N 3.188 121.901 118.700 0.021 0.000 2.452 147 N HA 0.035 4.775 4.740 0.000 0.000 0.266 147 N C -0.482 175.035 175.510 0.013 0.000 1.175 147 N CA -0.105 52.955 53.050 0.016 0.000 0.945 147 N CB 1.047 39.538 38.487 0.008 0.000 1.063 147 N HN 0.541 nan 8.380 nan 0.000 0.472 148 D N 2.170 122.576 120.400 0.009 0.000 2.522 148 D HA 0.361 5.001 4.640 0.000 0.000 0.218 148 D C 0.842 177.140 176.300 -0.003 0.000 1.149 148 D CA -0.109 53.898 54.000 0.012 0.000 0.981 148 D CB -0.235 40.584 40.800 0.031 0.000 1.041 148 D HN 0.772 nan 8.370 nan 0.000 0.518 149 G N 3.707 112.513 108.800 0.010 0.000 3.957 149 G HA2 -0.087 3.873 3.960 0.000 0.000 0.131 149 G HA3 -0.087 3.873 3.960 0.000 0.000 0.131 149 G C -1.904 173.006 174.900 0.016 0.000 2.236 149 G CA -0.267 44.845 45.100 0.020 0.000 1.096 149 G HN 0.527 nan 8.290 nan 0.000 0.322 150 P HA 0.719 nan 4.420 nan 0.000 0.278 150 P C -1.107 176.189 177.300 -0.006 0.000 1.266 150 P CA -0.412 62.686 63.100 -0.004 0.000 0.807 150 P CB 2.027 33.720 31.700 -0.012 0.000 1.094 151 V N 0.767 120.658 119.914 -0.038 0.000 2.357 151 V HA 0.257 4.377 4.120 0.000 0.000 0.281 151 V C -0.137 175.900 176.094 -0.096 0.000 1.015 151 V CA -0.332 61.926 62.300 -0.071 0.000 0.827 151 V CB 1.309 33.056 31.823 -0.126 0.000 1.018 151 V HN 0.640 nan 8.190 nan 0.000 0.432 152 T N 6.313 120.823 114.554 -0.072 0.000 2.794 152 T HA 0.666 5.016 4.350 0.000 0.000 0.280 152 T C -0.402 174.261 174.700 -0.062 0.000 0.987 152 T CA -0.320 61.745 62.100 -0.058 0.000 0.993 152 T CB 1.292 70.132 68.868 -0.047 0.000 0.939 152 T HN 0.259 nan 8.240 nan 0.000 0.449 153 I N 3.004 123.547 120.570 -0.045 0.000 2.509 153 I HA 0.405 4.575 4.170 0.000 0.000 0.293 153 I C -0.911 175.241 176.117 0.059 0.000 1.020 153 I CA -1.138 60.145 61.300 -0.028 0.000 1.088 153 I CB 1.900 39.845 38.000 -0.092 0.000 1.267 153 I HN 0.688 nan 8.210 nan 0.000 0.430 154 Y N 6.363 126.631 120.300 -0.053 0.000 2.376 154 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 154 Y C -1.025 174.867 175.900 -0.012 0.000 0.965 154 Y CA -0.617 57.462 58.100 -0.035 0.000 1.078 154 Y CB 1.550 39.983 38.460 -0.045 0.000 1.193 154 Y HN 0.422 nan 8.280 nan 0.000 0.452 155 I N 5.749 126.027 120.570 -0.486 0.000 2.498 155 I HA 0.275 4.445 4.170 0.000 0.000 0.290 155 I C -1.400 174.393 176.117 -0.540 0.000 1.032 155 I CA -0.786 60.325 61.300 -0.315 0.000 1.073 155 I CB 1.947 39.880 38.000 -0.111 0.000 1.251 155 I HN 0.553 nan 8.210 nan 0.000 0.426 156 D N 3.783 124.024 120.400 -0.265 0.000 2.481 156 D HA 0.185 4.825 4.640 0.000 0.000 0.246 156 D C 0.983 177.296 176.300 0.021 0.000 1.109 156 D CA -0.308 53.611 54.000 -0.136 0.000 0.845 156 D CB 1.900 42.717 40.800 0.029 0.000 1.160 156 D HN 0.690 nan 8.370 nan 0.000 0.534 157 T N 1.248 115.836 114.554 0.056 0.000 2.915 157 T HA -0.160 4.190 4.350 0.000 0.000 0.269 157 T C 1.446 176.208 174.700 0.104 0.000 1.071 157 T CA 1.027 63.167 62.100 0.066 0.000 1.132 157 T CB -0.242 68.705 68.868 0.131 0.000 0.878 157 T HN 0.363 nan 8.240 nan 0.000 0.479 158 H N 1.916 120.957 119.070 -0.048 0.000 2.456 158 H HA 0.070 4.626 4.556 0.000 0.000 0.296 158 H C 1.342 176.643 175.328 -0.047 0.000 1.079 158 H CA 1.065 57.071 56.048 -0.070 0.000 1.322 158 H CB -0.506 29.204 29.762 -0.086 0.000 1.388 158 H HN 0.443 nan 8.280 nan 0.000 0.538 159 D N 0.139 120.602 120.400 0.105 0.000 2.338 159 D HA 0.017 4.657 4.640 0.000 0.000 0.239 159 D C 0.553 176.848 176.300 -0.009 0.000 1.095 159 D CA 0.376 54.409 54.000 0.055 0.000 0.888 159 D CB 0.363 41.212 40.800 0.082 0.000 0.899 159 D HN 0.280 nan 8.370 nan 0.000 0.525 160 I N -0.127 120.407 120.570 -0.061 0.000 3.466 160 I HA 0.275 4.445 4.170 0.000 0.000 0.311 160 I C 0.328 176.350 176.117 -0.159 0.000 1.155 160 I CA -0.964 60.243 61.300 -0.155 0.000 0.959 160 I CB 1.206 38.994 38.000 -0.353 0.000 1.332 160 I HN -0.142 nan 8.210 nan 0.000 0.483 161 N N 0.000 118.586 118.700 -0.191 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 161 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667