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 3lmu_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX 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 0.000 176.421 176.300 0.201 0.000 1.140 1 M CA 0.000 55.502 55.300 0.336 0.000 0.988 1 M CB 0.000 32.731 32.600 0.219 0.000 1.302 2 R N 1.149 121.779 120.500 0.217 0.000 2.474 2 R HA 0.942 5.281 4.340 -0.000 0.000 0.295 2 R C -0.780 175.506 176.300 -0.023 0.000 0.980 2 R CA -0.974 55.083 56.100 -0.072 0.000 0.934 2 R CB 2.744 32.915 30.300 -0.215 0.000 1.101 2 R HN 0.840 nan 8.270 nan 0.000 0.469 3 V N 3.462 123.276 119.914 -0.166 0.000 2.623 3 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 3 V C -0.976 175.096 176.094 -0.036 0.000 1.054 3 V CA -0.737 61.551 62.300 -0.019 0.000 0.882 3 V CB 2.216 34.067 31.823 0.046 0.000 1.002 3 V HN 0.516 nan 8.190 nan 0.000 0.424 4 V N 8.317 128.313 119.914 0.136 0.000 2.364 4 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 4 V C 0.228 176.461 176.094 0.232 0.000 1.036 4 V CA -0.271 62.156 62.300 0.211 0.000 0.880 4 V CB 1.058 33.023 31.823 0.236 0.000 0.991 4 V HN 0.671 nan 8.190 nan 0.000 0.460 5 I N 4.772 125.431 120.570 0.148 0.000 2.359 5 I HA 0.426 4.596 4.170 -0.000 0.000 0.294 5 I C -0.094 176.083 176.117 0.100 0.000 0.987 5 I CA -0.375 60.989 61.300 0.106 0.000 1.225 5 I CB 1.537 39.579 38.000 0.071 0.000 1.366 5 I HN 0.506 nan 8.210 nan 0.000 0.466 6 Q N 5.666 125.513 119.800 0.078 0.000 2.340 6 Q HA 0.419 4.759 4.340 -0.000 0.000 0.268 6 Q C -0.753 175.247 176.000 0.001 0.000 1.031 6 Q CA -0.819 55.019 55.803 0.059 0.000 0.804 6 Q CB 3.014 31.818 28.738 0.109 0.000 1.286 6 Q HN 0.529 nan 8.270 nan 0.000 0.448 7 R N 1.440 121.903 120.500 -0.061 0.000 2.298 7 R HA 0.411 4.750 4.340 -0.000 0.000 0.310 7 R C -0.320 175.960 176.300 -0.035 0.000 1.068 7 R CA -0.179 55.836 56.100 -0.142 0.000 0.957 7 R CB 0.463 30.546 30.300 -0.363 0.000 1.003 7 R HN 0.454 nan 8.270 nan 0.000 0.454 8 V N 0.407 120.350 119.914 0.049 0.000 2.876 8 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 8 V C 0.478 176.602 176.094 0.050 0.000 1.085 8 V CA -0.479 61.846 62.300 0.042 0.000 0.945 8 V CB 1.558 33.396 31.823 0.024 0.000 1.017 8 V HN 0.800 nan 8.190 nan 0.000 0.428 9 K N 1.973 122.382 120.400 0.015 0.000 2.365 9 K HA 0.674 4.994 4.320 -0.000 0.000 0.197 9 K C 1.012 177.585 176.600 -0.046 0.000 1.042 9 K CA 1.119 57.396 56.287 -0.016 0.000 0.987 9 K CB -0.508 31.989 32.500 -0.005 0.000 0.779 9 K HN 2.399 nan 8.250 nan 0.000 0.484 10 G N -2.708 106.075 108.800 -0.028 0.000 2.328 10 G HA2 0.605 4.565 3.960 -0.000 0.000 0.299 10 G HA3 0.605 4.565 3.960 -0.000 0.000 0.299 10 G C -1.730 173.156 174.900 -0.023 0.000 1.435 10 G CA 0.005 45.084 45.100 -0.036 0.000 0.865 10 G HN 1.137 nan 8.290 nan 0.000 0.601 11 A N -0.530 122.272 122.820 -0.029 0.000 2.517 11 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 11 A C -1.532 176.036 177.584 -0.027 0.000 1.050 11 A CA -0.499 51.522 52.037 -0.027 0.000 0.694 11 A CB 1.485 20.458 19.000 -0.045 0.000 1.277 11 A HN 1.229 nan 8.150 nan 0.000 0.400 12 I N 2.136 122.695 120.570 -0.018 0.000 2.439 12 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 12 I C -0.423 175.689 176.117 -0.010 0.000 1.023 12 I CA -0.027 61.265 61.300 -0.012 0.000 1.100 12 I CB 1.707 39.705 38.000 -0.004 0.000 1.238 12 I HN 0.679 nan 8.210 nan 0.000 0.445 13 L N 5.976 127.191 121.223 -0.014 0.000 2.312 13 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 13 L C -0.088 176.786 176.870 0.006 0.000 1.070 13 L CA 0.355 55.187 54.840 -0.013 0.000 0.805 13 L CB 0.924 42.969 42.059 -0.023 0.000 1.174 13 L HN 0.697 nan 8.230 nan 0.000 0.434 14 S N 3.127 118.836 115.700 0.015 0.000 2.837 14 S HA 0.867 5.337 4.470 -0.000 0.000 0.314 14 S C -0.771 173.866 174.600 0.061 0.000 1.098 14 S CA -0.365 57.860 58.200 0.041 0.000 0.903 14 S CB 2.007 65.241 63.200 0.057 0.000 1.310 14 S HN 0.596 nan 8.310 nan 0.000 0.581 28 E N 4.852 125.082 120.200 0.051 0.000 2.244 28 E HA 0.418 4.768 4.350 -0.000 0.000 0.260 28 E C -1.110 175.512 176.600 0.038 0.000 0.884 28 E CA -0.644 55.780 56.400 0.040 0.000 0.777 28 E CB 1.510 31.232 29.700 0.037 0.000 1.197 28 E HN 0.529 nan 8.360 nan 0.000 0.416 29 I N 7.844 128.431 120.570 0.028 0.000 2.471 29 I HA 0.038 4.208 4.170 -0.000 0.000 0.294 29 I C 1.450 177.579 176.117 0.020 0.000 1.123 29 I CA 0.161 61.475 61.300 0.023 0.000 1.336 29 I CB 0.003 38.012 38.000 0.016 0.000 1.430 29 I HN 0.713 nan 8.210 nan 0.000 0.533 30 I N 1.408 121.992 120.570 0.023 0.000 3.035 30 I HA 0.171 4.341 4.170 -0.000 0.000 0.271 30 I C 0.833 176.960 176.117 0.015 0.000 1.190 30 I CA 0.418 61.731 61.300 0.023 0.000 1.472 30 I CB 0.527 38.548 38.000 0.034 0.000 1.116 30 I HN 0.457 nan 8.210 nan 0.000 0.443 31 S N 0.309 116.014 115.700 0.008 0.000 2.618 31 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 31 S C -1.338 173.256 174.600 -0.011 0.000 1.138 31 S CA -0.511 57.688 58.200 -0.001 0.000 0.844 31 S CB 2.042 65.242 63.200 -0.000 0.000 1.127 31 S HN 0.493 nan 8.310 nan 0.000 0.474 32 E N 1.778 121.967 120.200 -0.018 0.000 2.537 32 E HA 0.438 4.788 4.350 -0.000 0.000 0.301 32 E C -1.619 174.963 176.600 -0.030 0.000 0.990 32 E CA -0.553 55.833 56.400 -0.023 0.000 0.828 32 E CB 0.990 30.680 29.700 -0.017 0.000 1.243 32 E HN 0.736 nan 8.360 nan 0.000 0.414 33 I N -0.295 120.253 120.570 -0.037 0.000 3.002 33 I HA 0.872 5.041 4.170 -0.000 0.000 0.310 33 I C -0.032 176.056 176.117 -0.048 0.000 1.087 33 I CA -0.503 60.773 61.300 -0.041 0.000 1.017 33 I CB 1.648 39.623 38.000 -0.041 0.000 1.226 33 I HN 0.605 nan 8.210 nan 0.000 0.443 34 K N 2.770 123.131 120.400 -0.064 0.000 3.862 34 K HA 0.411 4.731 4.320 -0.000 0.000 0.243 34 K C 0.386 176.892 176.600 -0.156 0.000 1.020 34 K CA -0.304 55.929 56.287 -0.090 0.000 1.799 34 K CB -0.855 31.596 32.500 -0.082 0.000 2.987 34 K HN 0.802 nan 8.250 nan 0.000 0.818 35 N N 0.832 119.354 118.700 -0.298 0.000 2.353 35 N HA 0.328 5.068 4.740 -0.000 0.000 0.248 35 N C 0.539 175.732 175.510 -0.528 0.000 1.240 35 N CA 1.742 54.429 53.050 -0.604 0.000 0.862 35 N CB 0.682 38.316 38.487 -1.422 0.000 1.086 35 N HN 0.964 nan 8.380 nan 0.000 0.453 36 G N 0.687 109.375 108.800 -0.186 0.000 2.240 36 G HA2 0.000 3.960 3.960 -0.000 0.000 0.199 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.199 36 G C -1.506 173.647 174.900 0.422 0.000 1.342 36 G CA -0.765 44.473 45.100 0.231 0.000 1.145 36 G HN 0.419 nan 8.290 nan 0.000 0.477 37 L N 0.442 121.836 121.223 0.285 0.000 2.319 37 L HA 0.839 5.179 4.340 -0.000 0.000 0.267 37 L C -0.386 176.502 176.870 0.030 0.000 1.011 37 L CA -1.009 53.933 54.840 0.170 0.000 0.818 37 L CB 2.191 44.363 42.059 0.189 0.000 1.316 37 L HN 0.644 nan 8.230 nan 0.000 0.432 38 I N 0.737 121.291 120.570 -0.027 0.000 2.498 38 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 38 I C -1.306 174.704 176.117 -0.179 0.000 1.032 38 I CA -0.265 60.944 61.300 -0.152 0.000 1.073 38 I CB 1.626 39.502 38.000 -0.208 0.000 1.251 38 I HN 0.597 nan 8.210 nan 0.000 0.426 39 C N 7.470 126.623 119.300 -0.245 0.000 2.437 39 C HA 0.440 4.900 4.460 -0.000 0.000 0.307 39 C C -0.271 174.620 174.990 -0.165 0.000 1.093 39 C CA -0.752 58.194 59.018 -0.120 0.000 1.463 39 C CB -0.654 27.065 27.740 -0.035 0.000 1.926 39 C HN 0.500 nan 8.230 nan 0.000 0.420 40 F N 2.903 122.864 119.950 0.019 0.000 2.484 40 F HA 0.445 4.972 4.527 -0.000 0.000 0.360 40 F C 0.255 176.076 175.800 0.035 0.000 1.101 40 F CA -0.201 57.801 58.000 0.004 0.000 1.251 40 F CB 0.408 39.398 39.000 -0.017 0.000 1.132 40 F HN 0.324 nan 8.300 nan 0.000 0.570 41 L N 3.035 124.379 121.223 0.201 0.000 2.406 41 L HA 0.688 5.028 4.340 -0.000 0.000 0.272 41 L C -0.312 176.670 176.870 0.187 0.000 0.980 41 L CA -0.187 54.766 54.840 0.189 0.000 0.831 41 L CB 1.719 43.910 42.059 0.221 0.000 1.253 41 L HN 0.602 nan 8.230 nan 0.000 0.406 42 G N 4.929 113.883 108.800 0.257 0.000 2.347 42 G HA2 0.590 4.550 3.960 -0.000 0.000 0.314 42 G HA3 0.590 4.550 3.960 -0.000 0.000 0.314 42 G C -0.491 174.624 174.900 0.358 0.000 1.126 42 G CA 0.032 45.368 45.100 0.393 0.000 0.929 42 G HN 0.888 nan 8.290 nan 0.000 0.441 43 I N 2.073 122.753 120.570 0.184 0.000 2.301 43 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 43 I C 0.302 176.339 176.117 -0.132 0.000 1.046 43 I CA -1.201 60.162 61.300 0.105 0.000 1.282 43 I CB -0.200 37.891 38.000 0.151 0.000 1.409 43 I HN 0.840 nan 8.210 nan 0.000 0.484 44 H N 5.106 124.020 119.070 -0.260 0.000 2.707 44 H HA 0.500 5.055 4.556 -0.000 0.000 0.359 44 H C 1.597 176.818 175.328 -0.178 0.000 1.113 44 H CA 1.031 56.790 56.048 -0.481 0.000 1.422 44 H CB 1.469 31.137 29.762 -0.158 0.000 1.443 44 H HN 0.866 nan 8.280 nan 0.000 0.591 45 K N 2.896 122.988 120.400 -0.513 0.000 2.077 45 K HA -0.205 4.115 4.320 -0.000 0.000 0.213 45 K C 1.008 177.639 176.600 0.053 0.000 1.051 45 K CA 2.186 58.355 56.287 -0.196 0.000 0.929 45 K CB -0.631 31.723 32.500 -0.243 0.000 0.715 45 K HN 0.832 nan 8.250 nan 0.000 0.451 46 N N 1.157 120.044 118.700 0.311 0.000 2.376 46 N HA 0.075 4.815 4.740 -0.000 0.000 0.249 46 N C -1.079 174.573 175.510 0.237 0.000 1.140 46 N CA -0.261 52.953 53.050 0.275 0.000 0.870 46 N CB 0.456 39.110 38.487 0.277 0.000 1.124 46 N HN 0.396 nan 8.380 nan 0.000 0.505 47 D N 1.427 121.970 120.400 0.239 0.000 2.383 47 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 47 D C 0.890 177.265 176.300 0.125 0.000 1.166 47 D CA 0.379 54.486 54.000 0.179 0.000 0.879 47 D CB 1.210 42.128 40.800 0.198 0.000 1.164 47 D HN 0.203 nan 8.370 nan 0.000 0.462 48 T N 0.189 114.788 114.554 0.075 0.000 2.881 48 T HA 0.078 4.428 4.350 -0.000 0.000 0.278 48 T C 1.101 175.888 174.700 0.146 0.000 0.982 48 T CA -0.804 61.359 62.100 0.106 0.000 0.989 48 T CB 0.883 69.783 68.868 0.054 0.000 1.058 48 T HN 0.526 nan 8.240 nan 0.000 0.529 49 W N 1.026 122.338 121.300 0.020 0.000 2.678 49 W HA 0.078 4.738 4.660 -0.000 0.000 0.256 49 W C 1.910 178.439 176.519 0.017 0.000 1.280 49 W CA 1.234 58.592 57.345 0.021 0.000 1.345 49 W CB -0.420 29.048 29.460 0.013 0.000 1.118 49 W HN 1.026 nan 8.180 nan 0.000 0.629 50 E N 0.239 120.488 120.200 0.081 0.000 2.299 50 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 50 E C 1.379 177.954 176.600 -0.042 0.000 0.998 50 E CA 1.236 57.644 56.400 0.013 0.000 0.851 50 E CB -0.744 28.988 29.700 0.052 0.000 0.795 50 E HN 0.121 nan 8.360 nan 0.000 0.492 51 D N 0.377 120.743 120.400 -0.056 0.000 2.092 51 D HA -0.104 4.535 4.640 -0.000 0.000 0.193 51 D C 2.330 178.586 176.300 -0.072 0.000 0.994 51 D CA 1.862 55.830 54.000 -0.053 0.000 0.828 51 D CB -0.388 40.402 40.800 -0.017 0.000 0.963 51 D HN 0.456 nan 8.370 nan 0.000 0.450 52 A N 1.123 123.810 122.820 -0.222 0.000 1.851 52 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 52 A C 2.510 179.845 177.584 -0.414 0.000 1.195 52 A CA 1.223 53.017 52.037 -0.405 0.000 0.622 52 A CB -1.014 17.468 19.000 -0.862 0.000 0.831 52 A HN 0.265 nan 8.150 nan 0.000 0.444 53 L N -2.049 118.885 121.223 -0.482 0.000 2.189 53 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 53 L C 2.524 179.297 176.870 -0.161 0.000 1.097 53 L CA 1.793 56.439 54.840 -0.324 0.000 0.764 53 L CB -0.794 41.150 42.059 -0.192 0.000 0.900 53 L HN 0.599 nan 8.230 nan 0.000 0.436 54 Y N 1.177 121.370 120.300 -0.178 0.000 2.006 54 Y HA -0.343 4.206 4.550 -0.000 0.000 0.266 54 Y C 2.583 178.418 175.900 -0.108 0.000 1.133 54 Y CA 1.885 59.918 58.100 -0.111 0.000 1.098 54 Y CB -0.175 38.238 38.460 -0.078 0.000 0.969 54 Y HN -0.092 nan 8.280 nan 0.000 0.482 55 I N 0.572 121.178 120.570 0.060 0.000 2.148 55 I HA -0.447 3.723 4.170 -0.000 0.000 0.229 55 I C 2.502 178.564 176.117 -0.091 0.000 0.993 55 I CA 2.356 63.662 61.300 0.011 0.000 1.295 55 I CB -1.725 36.301 38.000 0.042 0.000 1.004 55 I HN 0.426 nan 8.210 nan 0.000 0.386 56 I N 0.477 120.895 120.570 -0.254 0.000 2.132 56 I HA -0.450 3.720 4.170 -0.000 0.000 0.238 56 I C 3.177 179.188 176.117 -0.176 0.000 1.012 56 I CA 3.119 64.134 61.300 -0.474 0.000 1.288 56 I CB -1.136 36.330 38.000 -0.891 0.000 0.997 56 I HN 0.403 nan 8.210 nan 0.000 0.402 57 R N 0.740 121.112 120.500 -0.214 0.000 2.113 57 R HA -0.252 4.088 4.340 -0.000 0.000 0.244 57 R C 2.451 178.656 176.300 -0.158 0.000 1.142 57 R CA 2.919 58.916 56.100 -0.172 0.000 0.953 57 R CB -1.851 28.325 30.300 -0.207 0.000 0.860 57 R HN 0.596 nan 8.270 nan 0.000 0.438 58 K N -0.456 119.806 120.400 -0.230 0.000 1.967 58 K HA -0.024 4.296 4.320 -0.000 0.000 0.212 58 K C 2.527 179.105 176.600 -0.037 0.000 1.044 58 K CA 1.290 57.460 56.287 -0.195 0.000 0.942 58 K CB -1.514 30.807 32.500 -0.297 0.000 0.726 58 K HN 0.599 nan 8.250 nan 0.000 0.440 59 C N 0.360 119.682 119.300 0.037 0.000 2.393 59 C HA -0.174 4.286 4.460 -0.000 0.000 0.275 59 C C 2.665 177.742 174.990 0.145 0.000 1.170 59 C CA 1.404 60.507 59.018 0.141 0.000 1.827 59 C CB -0.995 26.934 27.740 0.315 0.000 2.131 59 C HN 0.608 nan 8.230 nan 0.000 0.474 60 L N -0.790 120.504 121.223 0.118 0.000 2.253 60 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 60 L C 2.106 178.977 176.870 0.003 0.000 1.078 60 L CA 1.083 55.962 54.840 0.065 0.000 0.805 60 L CB -0.435 41.663 42.059 0.064 0.000 0.963 60 L HN 0.414 nan 8.230 nan 0.000 0.459 61 N N -0.321 118.374 118.700 -0.007 0.000 2.254 61 N HA 0.149 4.889 4.740 -0.000 0.000 0.190 61 N C 0.360 175.884 175.510 0.024 0.000 1.107 61 N CA -0.088 52.955 53.050 -0.012 0.000 0.869 61 N CB 0.840 39.304 38.487 -0.039 0.000 0.983 61 N HN 0.189 nan 8.380 nan 0.000 0.487 62 L N 2.252 123.499 121.223 0.041 0.000 2.513 62 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 62 L C 0.352 177.304 176.870 0.137 0.000 1.187 62 L CA 0.266 55.144 54.840 0.064 0.000 0.895 62 L CB 0.339 42.426 42.059 0.047 0.000 1.147 62 L HN -0.123 nan 8.230 nan 0.000 0.483 63 R N 5.536 126.122 120.500 0.144 0.000 2.248 63 R HA 0.250 4.590 4.340 -0.000 0.000 0.337 63 R C 0.261 176.739 176.300 0.296 0.000 1.106 63 R CA -0.049 56.180 56.100 0.216 0.000 0.959 63 R CB 0.460 30.865 30.300 0.176 0.000 1.075 63 R HN 0.636 nan 8.270 nan 0.000 0.480 64 L N 1.706 123.113 121.223 0.307 0.000 3.016 64 L HA 0.322 4.662 4.340 -0.000 0.000 0.267 64 L C -0.324 176.450 176.870 -0.159 0.000 1.182 64 L CA -0.200 54.714 54.840 0.123 0.000 0.997 64 L CB 0.461 42.406 42.059 -0.189 0.000 1.354 64 L HN 0.502 nan 8.230 nan 0.000 0.569 65 W N 1.220 122.547 121.300 0.045 0.000 2.683 65 W HA 0.340 4.999 4.660 -0.000 0.000 0.329 65 W C -0.328 176.124 176.519 -0.112 0.000 1.037 65 W CA -0.899 56.420 57.345 -0.043 0.000 1.232 65 W CB 1.642 31.120 29.460 0.030 0.000 1.390 65 W HN -0.051 nan 8.180 nan 0.000 0.465 66 N N 2.155 120.830 118.700 -0.041 0.000 2.340 66 N HA -0.074 4.666 4.740 -0.000 0.000 0.236 66 N C 0.093 175.613 175.510 0.017 0.000 1.296 66 N CA 0.462 53.452 53.050 -0.100 0.000 0.896 66 N CB 0.431 38.798 38.487 -0.199 0.000 1.127 66 N HN 0.241 nan 8.380 nan 0.000 0.442 67 N N 0.773 119.472 118.700 -0.002 0.000 2.886 67 N HA 0.234 4.974 4.740 -0.000 0.000 0.285 67 N C 0.069 175.577 175.510 -0.003 0.000 1.706 67 N CA 0.893 53.947 53.050 0.008 0.000 0.904 67 N CB -0.727 37.767 38.487 0.012 0.000 1.224 67 N HN 0.645 nan 8.380 nan 0.000 0.488 68 D N -0.281 120.115 120.400 -0.006 0.000 4.703 68 D HA -0.368 4.272 4.640 -0.000 0.000 0.135 68 D C 0.803 177.089 176.300 -0.023 0.000 0.688 68 D CA 1.085 55.079 54.000 -0.011 0.000 1.130 68 D CB -1.791 39.006 40.800 -0.006 0.000 0.647 68 D HN 0.558 nan 8.370 nan 0.000 0.576 69 N N 0.093 118.783 118.700 -0.016 0.000 2.236 69 N HA 0.538 5.278 4.740 -0.000 0.000 0.196 69 N C 1.232 176.734 175.510 -0.012 0.000 1.114 69 N CA 1.858 54.897 53.050 -0.018 0.000 0.859 69 N CB 0.313 38.795 38.487 -0.007 0.000 0.982 69 N HN 1.639 nan 8.380 nan 0.000 0.493 70 K N 1.602 121.997 120.400 -0.009 0.000 2.142 70 K HA 0.449 4.769 4.320 -0.000 0.000 0.250 70 K C 0.769 177.364 176.600 -0.008 0.000 1.148 70 K CA 0.023 56.315 56.287 0.008 0.000 1.040 70 K CB -1.343 31.168 32.500 0.017 0.000 1.569 70 K HN 0.699 nan 8.250 nan 0.000 0.361 71 T N -1.524 113.014 114.554 -0.026 0.000 2.855 71 T HA 0.194 4.544 4.350 -0.000 0.000 0.314 71 T C 0.287 174.982 174.700 -0.009 0.000 1.077 71 T CA 0.209 62.213 62.100 -0.160 0.000 1.095 71 T CB -0.346 68.407 68.868 -0.192 0.000 0.987 71 T HN 1.002 nan 8.240 nan 0.000 0.546 72 W N 0.857 122.177 121.300 0.034 0.000 7.223 72 W HA -0.143 4.517 4.660 -0.000 0.000 0.419 72 W C 0.452 177.000 176.519 0.049 0.000 1.661 72 W CA 0.783 58.148 57.345 0.033 0.000 1.173 72 W CB -2.171 27.295 29.460 0.010 0.000 2.887 72 W HN 0.896 nan 8.180 nan 0.000 1.606 73 D N -0.363 120.142 120.400 0.176 0.000 2.525 73 D HA 0.159 4.799 4.640 -0.000 0.000 0.248 73 D C 1.425 177.798 176.300 0.122 0.000 1.000 73 D CA 1.644 55.721 54.000 0.128 0.000 0.923 73 D CB 0.341 41.186 40.800 0.075 0.000 1.101 73 D HN 0.115 nan 8.370 nan 0.000 0.493 74 K N 0.229 120.722 120.400 0.154 0.000 2.203 74 K HA 0.646 4.965 4.320 -0.000 0.000 0.251 74 K C -0.207 176.546 176.600 0.254 0.000 0.944 74 K CA -0.811 55.556 56.287 0.132 0.000 0.829 74 K CB 0.778 33.303 32.500 0.041 0.000 1.125 74 K HN 0.316 nan 8.250 nan 0.000 0.430 75 N N -0.584 118.212 118.700 0.160 0.000 2.530 75 N HA 0.276 5.016 4.740 -0.000 0.000 0.283 75 N C 0.814 176.374 175.510 0.083 0.000 1.238 75 N CA -0.193 52.995 53.050 0.229 0.000 0.971 75 N CB 1.088 39.640 38.487 0.108 0.000 1.195 75 N HN 0.227 nan 8.380 nan 0.000 0.583 76 V N 0.102 120.102 119.914 0.143 0.000 2.407 76 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 76 V C 1.846 177.794 176.094 -0.244 0.000 1.055 76 V CA 1.924 64.180 62.300 -0.073 0.000 1.049 76 V CB -0.730 31.191 31.823 0.163 0.000 0.662 76 V HN 0.701 nan 8.190 nan 0.000 0.455 77 K N -0.457 119.755 120.400 -0.313 0.000 2.155 77 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 77 K C 1.725 178.188 176.600 -0.228 0.000 1.052 77 K CA 1.476 57.507 56.287 -0.426 0.000 0.948 77 K CB -0.297 31.868 32.500 -0.558 0.000 0.728 77 K HN 0.471 nan 8.250 nan 0.000 0.448 78 D N 1.060 121.333 120.400 -0.213 0.000 2.182 78 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 78 D C 1.412 177.542 176.300 -0.284 0.000 0.986 78 D CA 1.066 54.954 54.000 -0.187 0.000 0.847 78 D CB 0.029 40.751 40.800 -0.130 0.000 0.942 78 D HN 0.185 nan 8.370 nan 0.000 0.467 79 L N -0.083 120.845 121.223 -0.492 0.000 2.667 79 L HA 0.137 4.477 4.340 -0.000 0.000 0.232 79 L C 0.155 176.601 176.870 -0.708 0.000 1.138 79 L CA -0.275 54.080 54.840 -0.808 0.000 0.921 79 L CB -0.199 40.889 42.059 -1.618 0.000 1.180 79 L HN -0.054 nan 8.230 nan 0.000 0.487 80 N N 1.294 119.804 118.700 -0.316 0.000 2.629 80 N HA -0.236 4.503 4.740 -0.000 0.000 0.278 80 N C -1.160 174.372 175.510 0.036 0.000 1.102 80 N CA 0.937 53.962 53.050 -0.042 0.000 0.759 80 N CB -0.418 38.058 38.487 -0.018 0.000 0.911 80 N HN 0.166 nan 8.380 nan 0.000 0.553 81 Y N 0.325 120.624 120.300 -0.001 0.000 2.659 81 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 81 Y C 0.925 176.867 175.900 0.070 0.000 1.064 81 Y CA -1.070 56.994 58.100 -0.061 0.000 1.141 81 Y CB 1.007 39.309 38.460 -0.263 0.000 1.316 81 Y HN 0.150 nan 8.280 nan 0.000 0.509 82 E N 0.281 120.591 120.200 0.184 0.000 2.254 82 E HA 0.721 5.071 4.350 -0.000 0.000 0.258 82 E C -1.592 175.069 176.600 0.102 0.000 1.033 82 E CA -0.634 55.829 56.400 0.106 0.000 0.893 82 E CB 1.258 30.965 29.700 0.012 0.000 1.204 82 E HN 0.219 nan 8.360 nan 0.000 0.425 83 L N 0.992 122.231 121.223 0.028 0.000 2.493 83 L HA 0.366 4.706 4.340 -0.000 0.000 0.265 83 L C -1.550 175.256 176.870 -0.108 0.000 0.954 83 L CA -0.357 54.459 54.840 -0.040 0.000 0.844 83 L CB 1.546 43.545 42.059 -0.101 0.000 1.302 83 L HN 0.344 nan 8.230 nan 0.000 0.405 84 L N 4.614 125.766 121.223 -0.119 0.000 2.335 84 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 84 L C -0.820 175.955 176.870 -0.158 0.000 1.037 84 L CA -0.194 54.570 54.840 -0.126 0.000 0.895 84 L CB 0.330 42.319 42.059 -0.117 0.000 1.266 84 L HN 0.327 nan 8.230 nan 0.000 0.439 85 I N 5.324 125.814 120.570 -0.133 0.000 2.533 85 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 85 I C 0.050 176.204 176.117 0.063 0.000 1.109 85 I CA -0.136 61.131 61.300 -0.054 0.000 1.412 85 I CB 0.964 38.957 38.000 -0.012 0.000 1.396 85 I HN 0.185 nan 8.210 nan 0.000 0.543 86 V N 5.450 125.349 119.914 -0.024 0.000 2.409 86 V HA 0.203 4.323 4.120 -0.000 0.000 0.290 86 V C 0.435 176.453 176.094 -0.127 0.000 1.017 86 V CA -0.849 61.400 62.300 -0.084 0.000 0.841 86 V CB 1.635 33.331 31.823 -0.211 0.000 1.003 86 V HN 0.848 nan 8.190 nan 0.000 0.426 87 S N 4.121 119.537 115.700 -0.473 0.000 2.571 87 S HA 0.084 4.554 4.470 -0.000 0.000 0.297 87 S C -0.165 174.243 174.600 -0.319 0.000 1.234 87 S CA 0.083 57.938 58.200 -0.575 0.000 1.120 87 S CB 0.110 62.518 63.200 -1.319 0.000 0.923 87 S HN 0.741 nan 8.310 nan 0.000 0.504 88 Q N 4.954 124.708 119.800 -0.076 0.000 2.357 88 Q HA 0.438 4.778 4.340 -0.000 0.000 0.266 88 Q C 0.118 176.122 176.000 0.007 0.000 1.021 88 Q CA -0.698 55.084 55.803 -0.035 0.000 0.784 88 Q CB 0.650 29.438 28.738 0.083 0.000 1.243 88 Q HN 0.778 nan 8.270 nan 0.000 0.465 89 F N 0.960 120.864 119.950 -0.077 0.000 2.387 89 F HA 0.156 4.683 4.527 -0.000 0.000 0.294 89 F C 1.555 177.404 175.800 0.082 0.000 1.093 89 F CA 0.735 58.725 58.000 -0.016 0.000 1.420 89 F CB -0.709 38.215 39.000 -0.126 0.000 1.086 89 F HN 0.473 nan 8.300 nan 0.000 0.531 90 T N -0.778 113.256 114.554 -0.867 0.000 3.139 90 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 90 T C 1.707 176.428 174.700 0.035 0.000 1.164 90 T CA 0.796 62.655 62.100 -0.401 0.000 1.075 90 T CB -0.902 67.618 68.868 -0.581 0.000 0.904 90 T HN 0.477 nan 8.240 nan 0.000 0.540 91 L N -0.891 120.362 121.223 0.051 0.000 2.275 91 L HA 0.169 4.509 4.340 -0.000 0.000 0.215 91 L C 0.861 177.685 176.870 -0.077 0.000 1.119 91 L CA 1.109 55.959 54.840 0.017 0.000 0.790 91 L CB -0.299 41.791 42.059 0.052 0.000 0.919 91 L HN 0.347 nan 8.230 nan 0.000 0.443 92 F N -0.451 119.603 119.950 0.174 0.000 2.983 92 F HA 0.275 4.802 4.527 -0.000 0.000 0.307 92 F C 1.185 177.134 175.800 0.248 0.000 1.218 92 F CA -0.495 57.619 58.000 0.191 0.000 1.323 92 F CB 0.385 39.493 39.000 0.181 0.000 0.989 92 F HN -0.149 nan 8.300 nan 0.000 0.509 93 G N 1.155 110.125 108.800 0.283 0.000 2.546 93 G HA2 0.011 3.971 3.960 -0.000 0.000 0.320 93 G HA3 0.011 3.971 3.960 -0.000 0.000 0.320 93 G C -0.334 174.490 174.900 -0.126 0.000 0.984 93 G CA -0.491 44.567 45.100 -0.071 0.000 1.183 93 G HN 0.167 nan 8.290 nan 0.000 0.443 94 N N 1.950 120.576 118.700 -0.123 0.000 2.452 94 N HA 0.044 4.784 4.740 -0.000 0.000 0.266 94 N C 1.032 176.465 175.510 -0.129 0.000 1.175 94 N CA 0.271 53.267 53.050 -0.089 0.000 0.945 94 N CB 1.068 39.531 38.487 -0.040 0.000 1.063 94 N HN 0.369 nan 8.380 nan 0.000 0.472 95 T N -0.222 114.272 114.554 -0.101 0.000 3.084 95 T HA 0.186 4.536 4.350 -0.000 0.000 0.270 95 T C 1.652 176.310 174.700 -0.070 0.000 1.008 95 T CA 0.177 62.219 62.100 -0.096 0.000 0.900 95 T CB 0.230 69.044 68.868 -0.091 0.000 1.084 95 T HN 0.460 nan 8.240 nan 0.000 0.538 96 K N 2.034 122.398 120.400 -0.059 0.000 2.057 96 K HA 0.204 4.524 4.320 -0.000 0.000 0.206 96 K C 2.372 178.949 176.600 -0.039 0.000 1.050 96 K CA 1.649 57.909 56.287 -0.045 0.000 0.935 96 K CB -1.423 31.055 32.500 -0.036 0.000 0.715 96 K HN 0.725 nan 8.250 nan 0.000 0.439 97 K N 0.506 120.882 120.400 -0.041 0.000 1.993 97 K HA 0.298 4.618 4.320 -0.000 0.000 0.220 97 K C 1.733 178.312 176.600 -0.035 0.000 1.014 97 K CA 1.118 57.384 56.287 -0.034 0.000 1.028 97 K CB -1.510 30.969 32.500 -0.036 0.000 0.862 97 K HN 0.813 nan 8.250 nan 0.000 0.446 98 G N -0.567 108.209 108.800 -0.039 0.000 2.547 98 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 98 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 98 G C 0.029 174.904 174.900 -0.042 0.000 1.211 98 G CA -0.173 44.906 45.100 -0.035 0.000 0.950 98 G HN 0.510 nan 8.290 nan 0.000 0.504 99 N N -0.367 118.313 118.700 -0.033 0.000 2.434 99 N HA 0.253 4.993 4.740 -0.000 0.000 0.196 99 N C 0.516 176.006 175.510 -0.033 0.000 1.183 99 N CA 0.494 53.524 53.050 -0.034 0.000 0.849 99 N CB 0.334 38.806 38.487 -0.025 0.000 0.992 99 N HN 0.637 nan 8.380 nan 0.000 0.460 100 K N 0.826 121.203 120.400 -0.038 0.000 2.413 100 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 100 K C -2.305 174.243 176.600 -0.087 0.000 0.946 100 K CA -1.702 54.561 56.287 -0.040 0.000 0.823 100 K CB 0.447 32.938 32.500 -0.015 0.000 1.109 100 K HN -0.110 nan 8.250 nan 0.000 0.427 101 P HA 0.161 nan 4.420 nan 0.000 0.288 101 P C -0.630 176.434 177.300 -0.393 0.000 1.320 101 P CA 0.362 63.258 63.100 -0.339 0.000 0.862 101 P CB 0.332 31.709 31.700 -0.538 0.000 1.369 102 D N -2.281 117.687 120.400 -0.719 0.000 2.885 102 D HA 0.013 4.653 4.640 -0.000 0.000 0.146 102 D C -1.215 174.872 176.300 -0.355 0.000 1.085 102 D CA -0.258 53.504 54.000 -0.397 0.000 1.587 102 D CB -1.018 39.675 40.800 -0.179 0.000 1.317 102 D HN 0.046 nan 8.370 nan 0.000 0.759 103 F N 0.819 120.847 119.950 0.129 0.000 2.663 103 F HA 0.236 4.763 4.527 -0.000 0.000 0.299 103 F C 2.540 178.404 175.800 0.107 0.000 1.143 103 F CA 0.508 58.615 58.000 0.179 0.000 1.387 103 F CB -0.832 38.353 39.000 0.309 0.000 1.019 103 F HN 0.598 nan 8.300 nan 0.000 0.523 104 H N 0.359 119.525 119.070 0.159 0.000 2.426 104 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 104 H C 2.299 177.647 175.328 0.033 0.000 1.107 104 H CA 2.027 58.127 56.048 0.086 0.000 1.298 104 H CB -0.768 29.023 29.762 0.049 0.000 1.377 104 H HN 0.386 nan 8.280 nan 0.000 0.519 105 L N 0.642 121.890 121.223 0.043 0.000 2.622 105 L HA 0.707 5.047 4.340 -0.000 0.000 0.233 105 L C 2.083 178.698 176.870 -0.425 0.000 1.156 105 L CA 0.989 55.749 54.840 -0.134 0.000 0.866 105 L CB -1.851 40.242 42.059 0.057 0.000 0.980 105 L HN 1.140 nan 8.230 nan 0.000 0.448 106 A N 0.084 122.789 122.820 -0.192 0.000 2.407 106 A HA 0.573 4.893 4.320 -0.000 0.000 0.248 106 A C 0.901 178.362 177.584 -0.205 0.000 1.082 106 A CA 0.305 52.198 52.037 -0.240 0.000 0.785 106 A CB -0.307 18.706 19.000 0.023 0.000 1.020 106 A HN 1.153 nan 8.150 nan 0.000 0.489 107 K N 1.148 121.440 120.400 -0.180 0.000 2.298 107 K HA 0.563 4.883 4.320 -0.000 0.000 0.280 107 K C 0.519 177.099 176.600 -0.034 0.000 1.032 107 K CA 0.338 56.574 56.287 -0.085 0.000 0.958 107 K CB -0.801 31.682 32.500 -0.028 0.000 0.978 107 K HN 1.786 nan 8.250 nan 0.000 0.472 108 E N 3.443 123.625 120.200 -0.030 0.000 2.760 108 E HA 0.043 4.393 4.350 -0.000 0.000 0.268 108 E C -1.407 175.180 176.600 -0.022 0.000 0.935 108 E CA -0.071 56.312 56.400 -0.029 0.000 0.960 108 E CB -0.963 28.723 29.700 -0.025 0.000 0.931 108 E HN 0.625 nan 8.360 nan 0.000 0.483 109 P HA -0.245 nan 4.420 nan 0.000 0.217 109 P C 0.812 178.049 177.300 -0.105 0.000 1.158 109 P CA 1.713 64.795 63.100 -0.030 0.000 0.887 109 P CB 0.220 31.885 31.700 -0.057 0.000 0.792 110 N N -1.106 117.533 118.700 -0.101 0.000 2.080 110 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 110 N C 2.050 177.507 175.510 -0.088 0.000 1.036 110 N CA 1.814 54.790 53.050 -0.123 0.000 0.846 110 N CB -1.339 37.101 38.487 -0.079 0.000 1.015 110 N HN 0.226 nan 8.380 nan 0.000 0.423 111 E N 1.230 121.408 120.200 -0.036 0.000 2.068 111 E HA -0.202 4.148 4.350 -0.000 0.000 0.207 111 E C 2.094 178.715 176.600 0.035 0.000 1.032 111 E CA 2.218 58.620 56.400 0.003 0.000 0.839 111 E CB -1.329 28.380 29.700 0.014 0.000 0.758 111 E HN 0.465 nan 8.360 nan 0.000 0.457 112 A N -0.006 122.849 122.820 0.058 0.000 1.972 112 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 112 A C 2.448 180.151 177.584 0.200 0.000 1.169 112 A CA 1.952 54.087 52.037 0.163 0.000 0.635 112 A CB -0.448 18.684 19.000 0.220 0.000 0.810 112 A HN 0.704 nan 8.150 nan 0.000 0.446 113 L N 0.270 121.428 121.223 -0.108 0.000 2.042 113 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 113 L C 2.156 179.035 176.870 0.015 0.000 1.076 113 L CA 1.891 56.510 54.840 -0.369 0.000 0.749 113 L CB -0.725 40.880 42.059 -0.755 0.000 0.893 113 L HN 0.466 nan 8.230 nan 0.000 0.432 114 I N -1.449 119.128 120.570 0.010 0.000 2.252 114 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 114 I C 2.934 179.136 176.117 0.141 0.000 1.102 114 I CA 1.477 62.811 61.300 0.057 0.000 1.385 114 I CB -0.862 37.153 38.000 0.025 0.000 1.064 114 I HN 0.291 nan 8.210 nan 0.000 0.414 115 F N 0.840 120.901 119.950 0.185 0.000 2.069 115 F HA -0.334 4.193 4.527 -0.000 0.000 0.298 115 F C 2.614 178.613 175.800 0.333 0.000 1.113 115 F CA 2.266 60.428 58.000 0.270 0.000 1.214 115 F CB -1.714 37.436 39.000 0.250 0.000 0.978 115 F HN 0.198 nan 8.300 nan 0.000 0.474 116 Y N 1.926 122.369 120.300 0.238 0.000 2.193 116 Y HA -0.244 4.306 4.550 -0.000 0.000 0.285 116 Y C 2.327 178.374 175.900 0.244 0.000 1.166 116 Y CA 2.200 60.463 58.100 0.271 0.000 1.181 116 Y CB -0.870 37.839 38.460 0.415 0.000 0.976 116 Y HN 0.362 nan 8.280 nan 0.000 0.520 117 N N 0.375 119.133 118.700 0.096 0.000 2.216 117 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 117 N C 2.146 177.698 175.510 0.070 0.000 1.017 117 N CA 1.897 54.941 53.050 -0.010 0.000 0.861 117 N CB -0.590 37.928 38.487 0.052 0.000 0.986 117 N HN 0.541 nan 8.380 nan 0.000 0.428 118 K N 1.949 122.458 120.400 0.181 0.000 2.032 118 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 118 K C 2.039 178.912 176.600 0.455 0.000 1.048 118 K CA 1.528 57.996 56.287 0.302 0.000 0.927 118 K CB -1.237 31.506 32.500 0.405 0.000 0.712 118 K HN 0.328 nan 8.250 nan 0.000 0.441 119 I N 0.316 121.077 120.570 0.317 0.000 2.353 119 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 119 I C 2.311 178.527 176.117 0.166 0.000 1.119 119 I CA 0.770 62.141 61.300 0.117 0.000 1.417 119 I CB -0.540 37.444 38.000 -0.025 0.000 1.078 119 I HN 0.118 nan 8.210 nan 0.000 0.421 120 I N 1.240 121.867 120.570 0.094 0.000 2.286 120 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 120 I C 2.162 178.361 176.117 0.136 0.000 1.115 120 I CA 1.611 62.964 61.300 0.087 0.000 1.392 120 I CB -1.167 36.750 38.000 -0.139 0.000 1.065 120 I HN 0.286 nan 8.210 nan 0.000 0.418 121 D N 1.351 121.825 120.400 0.122 0.000 2.078 121 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 121 D C 2.339 178.734 176.300 0.158 0.000 0.990 121 D CA 2.040 56.113 54.000 0.122 0.000 0.827 121 D CB -0.133 40.730 40.800 0.105 0.000 0.975 121 D HN 0.462 nan 8.370 nan 0.000 0.451 122 E N 0.732 121.055 120.200 0.204 0.000 2.049 122 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 122 E C 2.053 178.725 176.600 0.119 0.000 1.007 122 E CA 1.287 57.791 56.400 0.174 0.000 0.809 122 E CB -1.344 28.481 29.700 0.209 0.000 0.749 122 E HN 0.224 nan 8.360 nan 0.000 0.450 123 F N 1.427 121.425 119.950 0.079 0.000 2.063 123 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 123 F C 2.519 178.379 175.800 0.100 0.000 1.105 123 F CA 2.395 60.439 58.000 0.073 0.000 1.215 123 F CB -0.226 38.805 39.000 0.051 0.000 0.972 123 F HN 0.181 nan 8.300 nan 0.000 0.483 124 K N -0.162 120.409 120.400 0.284 0.000 2.148 124 K HA -0.152 4.167 4.320 -0.000 0.000 0.204 124 K C 2.390 179.079 176.600 0.148 0.000 1.050 124 K CA 1.470 57.861 56.287 0.173 0.000 0.942 124 K CB -0.443 32.115 32.500 0.096 0.000 0.724 124 K HN 0.301 nan 8.250 nan 0.000 0.446 125 K N 1.306 121.790 120.400 0.139 0.000 1.973 125 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 125 K C 2.462 179.137 176.600 0.125 0.000 1.047 125 K CA 2.186 58.538 56.287 0.108 0.000 0.937 125 K CB -1.803 30.753 32.500 0.093 0.000 0.721 125 K HN 0.366 nan 8.250 nan 0.000 0.440 126 Q N -0.586 119.296 119.800 0.136 0.000 2.062 126 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 126 Q C 1.905 178.031 176.000 0.210 0.000 0.996 126 Q CA 2.138 58.021 55.803 0.133 0.000 0.859 126 Q CB -0.832 27.969 28.738 0.106 0.000 0.920 126 Q HN 0.767 nan 8.270 nan 0.000 0.415 127 Y N 0.138 120.493 120.300 0.092 0.000 2.861 127 Y HA 0.530 5.080 4.550 -0.000 0.000 0.370 127 Y C 0.036 175.965 175.900 0.049 0.000 1.249 127 Y CA -1.280 56.863 58.100 0.072 0.000 1.306 127 Y CB 0.377 38.893 38.460 0.093 0.000 1.503 127 Y HN 0.442 nan 8.280 nan 0.000 0.750 128 N N 1.220 119.770 118.700 -0.250 0.000 2.456 128 N HA 0.087 4.827 4.740 -0.000 0.000 0.288 128 N C 0.350 175.723 175.510 -0.228 0.000 1.059 128 N CA 0.006 52.881 53.050 -0.291 0.000 0.946 128 N CB 0.760 38.971 38.487 -0.459 0.000 1.150 128 N HN 0.534 nan 8.380 nan 0.000 0.479 129 D N 1.557 121.892 120.400 -0.108 0.000 2.123 129 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 129 D C 0.145 176.384 176.300 -0.102 0.000 0.992 129 D CA 1.191 55.149 54.000 -0.071 0.000 0.833 129 D CB 0.204 40.981 40.800 -0.038 0.000 0.954 129 D HN 0.605 nan 8.370 nan 0.000 0.455 130 D N -0.255 120.068 120.400 -0.129 0.000 2.384 130 D HA -0.089 4.551 4.640 -0.000 0.000 0.222 130 D C 1.474 177.685 176.300 -0.148 0.000 0.976 130 D CA 0.569 54.498 54.000 -0.118 0.000 0.915 130 D CB 0.189 40.927 40.800 -0.104 0.000 0.896 130 D HN 0.167 nan 8.370 nan 0.000 0.523 131 K N -0.071 120.189 120.400 -0.233 0.000 2.358 131 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 131 K C 0.251 176.769 176.600 -0.136 0.000 1.030 131 K CA -0.150 55.986 56.287 -0.252 0.000 1.097 131 K CB 1.492 33.622 32.500 -0.616 0.000 0.862 131 K HN 0.076 nan 8.250 nan 0.000 0.534 132 I N 2.366 122.871 120.570 -0.108 0.000 2.362 132 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 132 I C 0.110 176.183 176.117 -0.073 0.000 0.994 132 I CA -0.831 60.414 61.300 -0.092 0.000 1.158 132 I CB 1.271 39.229 38.000 -0.071 0.000 1.315 132 I HN -0.219 nan 8.210 nan 0.000 0.451 133 K N 6.850 127.205 120.400 -0.075 0.000 2.281 133 K HA 0.799 5.119 4.320 -0.000 0.000 0.242 133 K C -0.525 176.058 176.600 -0.030 0.000 0.971 133 K CA -0.735 55.525 56.287 -0.046 0.000 0.834 133 K CB 3.251 35.725 32.500 -0.043 0.000 1.181 133 K HN 0.696 nan 8.250 nan 0.000 0.435 134 I N -3.336 117.240 120.570 0.011 0.000 3.195 134 I HA 0.674 4.844 4.170 -0.000 0.000 0.313 134 I C -0.280 175.883 176.117 0.078 0.000 1.237 134 I CA -0.767 60.578 61.300 0.075 0.000 0.963 134 I CB 2.254 40.330 38.000 0.127 0.000 1.278 134 I HN 0.576 nan 8.210 nan 0.000 0.460 135 G N 1.328 110.193 108.800 0.109 0.000 2.642 135 G HA2 0.449 4.409 3.960 -0.000 0.000 0.291 135 G HA3 0.449 4.409 3.960 -0.000 0.000 0.291 135 G C -1.260 173.710 174.900 0.116 0.000 1.345 135 G CA -0.905 44.234 45.100 0.066 0.000 1.043 135 G HN 0.795 nan 8.290 nan 0.000 0.528 136 K N 0.346 120.799 120.400 0.089 0.000 2.257 136 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 136 K C -0.238 176.456 176.600 0.157 0.000 1.098 136 K CA -0.590 55.776 56.287 0.132 0.000 0.943 136 K CB -0.029 32.533 32.500 0.104 0.000 1.316 136 K HN 0.319 nan 8.250 nan 0.000 0.447 137 F N 2.802 122.787 119.950 0.058 0.000 2.647 137 F HA -0.036 4.491 4.527 -0.000 0.000 0.363 137 F C 1.567 177.372 175.800 0.008 0.000 1.130 137 F CA 1.727 59.730 58.000 0.006 0.000 1.351 137 F CB 0.522 39.547 39.000 0.041 0.000 1.026 137 F HN 0.893 nan 8.300 nan 0.000 0.607 138 G N 3.580 112.616 108.800 0.393 0.000 2.361 138 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.294 138 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.294 138 G C -0.486 174.519 174.900 0.175 0.000 1.004 138 G CA 0.626 45.918 45.100 0.320 0.000 0.870 138 G HN 0.846 nan 8.290 nan 0.000 0.510 139 N N -1.567 117.208 118.700 0.124 0.000 2.225 139 N HA 0.430 5.169 4.740 -0.000 0.000 0.298 139 N C -0.623 174.957 175.510 0.116 0.000 1.076 139 N CA -0.963 52.162 53.050 0.126 0.000 0.792 139 N CB 1.511 40.072 38.487 0.123 0.000 1.498 139 N HN 0.229 nan 8.380 nan 0.000 0.474 140 Y N 3.277 123.601 120.300 0.040 0.000 2.650 140 Y HA 0.119 4.669 4.550 -0.000 0.000 0.331 140 Y C -0.484 175.433 175.900 0.028 0.000 1.165 140 Y CA 0.182 58.301 58.100 0.032 0.000 1.473 140 Y CB 0.273 38.751 38.460 0.030 0.000 1.224 140 Y HN 0.310 nan 8.280 nan 0.000 0.533 141 M N 5.073 124.371 119.600 -0.503 0.000 2.762 141 M HA 0.289 4.769 4.480 -0.000 0.000 0.306 141 M C -1.047 174.932 176.300 -0.535 0.000 1.223 141 M CA -0.961 54.144 55.300 -0.325 0.000 0.896 141 M CB 2.089 34.583 32.600 -0.177 0.000 1.684 141 M HN 0.725 nan 8.290 nan 0.000 0.491 142 N N 1.226 119.816 118.700 -0.183 0.000 2.581 142 N HA 0.457 5.197 4.740 -0.000 0.000 0.279 142 N C -1.938 173.550 175.510 -0.036 0.000 1.124 142 N CA -0.268 52.725 53.050 -0.096 0.000 0.833 142 N CB 1.078 39.604 38.487 0.063 0.000 1.338 142 N HN 0.574 nan 8.380 nan 0.000 0.533 143 I N 1.559 122.109 120.570 -0.033 0.000 2.330 143 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 143 I C -0.540 175.585 176.117 0.014 0.000 1.001 143 I CA -0.790 60.506 61.300 -0.007 0.000 1.193 143 I CB 1.358 39.360 38.000 0.003 0.000 1.345 143 I HN 0.368 nan 8.210 nan 0.000 0.461 144 D N 6.439 126.844 120.400 0.009 0.000 2.411 144 D HA 0.289 4.929 4.640 -0.000 0.000 0.225 144 D C -0.330 175.976 176.300 0.011 0.000 1.156 144 D CA 0.084 54.092 54.000 0.014 0.000 0.874 144 D CB 1.617 42.424 40.800 0.011 0.000 1.034 144 D HN 0.084 nan 8.370 nan 0.000 0.502 145 V N 2.441 122.369 119.914 0.024 0.000 2.547 145 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 145 V C 0.548 176.654 176.094 0.020 0.000 1.040 145 V CA -0.513 61.801 62.300 0.024 0.000 0.913 145 V CB 2.150 34.007 31.823 0.056 0.000 0.992 145 V HN 0.400 nan 8.190 nan 0.000 0.449 146 T N 4.087 118.649 114.554 0.012 0.000 2.842 146 T HA 0.342 4.691 4.350 -0.000 0.000 0.308 146 T C -0.185 174.522 174.700 0.011 0.000 1.041 146 T CA -0.366 61.739 62.100 0.010 0.000 0.964 146 T CB 0.082 68.951 68.868 0.002 0.000 0.972 146 T HN 0.676 nan 8.240 nan 0.000 0.460 147 N N 2.876 121.584 118.700 0.013 0.000 2.444 147 N HA 0.288 5.028 4.740 -0.000 0.000 0.271 147 N C -0.611 174.900 175.510 0.000 0.000 1.069 147 N CA -0.527 52.529 53.050 0.010 0.000 0.965 147 N CB 0.782 39.278 38.487 0.016 0.000 1.092 147 N HN 0.502 nan 8.380 nan 0.000 0.476 148 D N 2.543 122.938 120.400 -0.009 0.000 2.485 148 D HA 0.488 5.127 4.640 -0.000 0.000 0.229 148 D C 0.721 176.991 176.300 -0.050 0.000 1.101 148 D CA -0.363 53.628 54.000 -0.015 0.000 0.906 148 D CB -0.063 40.746 40.800 0.015 0.000 1.019 148 D HN 0.656 nan 8.370 nan 0.000 0.516 149 G N 4.061 112.839 108.800 -0.035 0.000 1.937 149 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.075 149 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.075 149 G C -1.867 173.027 174.900 -0.010 0.000 2.264 149 G CA -0.133 44.944 45.100 -0.038 0.000 1.288 149 G HN 0.586 nan 8.290 nan 0.000 0.396 150 P HA 0.706 nan 4.420 nan 0.000 0.297 150 P C -0.975 176.329 177.300 0.007 0.000 1.303 150 P CA -0.471 62.627 63.100 -0.003 0.000 0.753 150 P CB 1.126 32.832 31.700 0.010 0.000 1.281 151 V N -0.582 119.334 119.914 0.002 0.000 2.637 151 V HA 0.223 4.343 4.120 -0.000 0.000 0.274 151 V C -0.871 175.238 176.094 0.025 0.000 1.004 151 V CA -0.476 61.850 62.300 0.043 0.000 0.894 151 V CB 1.402 33.255 31.823 0.050 0.000 1.046 151 V HN 0.575 nan 8.190 nan 0.000 0.467 152 T N 5.987 120.565 114.554 0.040 0.000 2.772 152 T HA 0.710 5.060 4.350 -0.000 0.000 0.288 152 T C -0.420 174.313 174.700 0.054 0.000 0.994 152 T CA -0.271 61.859 62.100 0.049 0.000 0.951 152 T CB 1.373 70.269 68.868 0.047 0.000 0.933 152 T HN 0.240 nan 8.240 nan 0.000 0.447 153 I N 3.453 124.063 120.570 0.067 0.000 2.441 153 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 153 I C -0.538 175.660 176.117 0.134 0.000 0.994 153 I CA -1.322 60.020 61.300 0.071 0.000 1.144 153 I CB 1.220 39.242 38.000 0.036 0.000 1.314 153 I HN 0.594 nan 8.210 nan 0.000 0.445 154 Y N 6.423 126.726 120.300 0.005 0.000 2.509 154 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 154 Y C -0.945 174.971 175.900 0.027 0.000 1.038 154 Y CA -0.893 57.214 58.100 0.011 0.000 1.089 154 Y CB 1.430 39.880 38.460 -0.018 0.000 1.241 154 Y HN 0.379 nan 8.280 nan 0.000 0.468 155 I N 4.688 124.794 120.570 -0.775 0.000 2.680 155 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 155 I C -1.822 173.894 176.117 -0.668 0.000 1.244 155 I CA -0.797 60.219 61.300 -0.472 0.000 1.042 155 I CB 2.170 40.109 38.000 -0.100 0.000 1.277 155 I HN 0.541 nan 8.210 nan 0.000 0.423 156 D N 3.616 123.826 120.400 -0.316 0.000 2.481 156 D HA 0.264 4.903 4.640 -0.000 0.000 0.246 156 D C 0.986 177.250 176.300 -0.060 0.000 1.109 156 D CA -0.228 53.677 54.000 -0.158 0.000 0.845 156 D CB 2.153 42.917 40.800 -0.059 0.000 1.160 156 D HN 0.696 nan 8.370 nan 0.000 0.534 157 T N -0.120 114.435 114.554 0.001 0.000 2.995 157 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 157 T C 1.300 175.958 174.700 -0.071 0.000 1.091 157 T CA 0.773 62.796 62.100 -0.129 0.000 1.128 157 T CB -0.380 68.443 68.868 -0.076 0.000 0.891 157 T HN 0.511 nan 8.240 nan 0.000 0.492 158 H N 2.028 121.014 119.070 -0.140 0.000 3.133 158 H HA 0.096 4.652 4.556 -0.000 0.000 0.280 158 H C -0.378 174.884 175.328 -0.110 0.000 1.073 158 H CA -0.024 55.952 56.048 -0.120 0.000 1.235 158 H CB -0.199 29.504 29.762 -0.100 0.000 1.287 158 H HN 0.512 nan 8.280 nan 0.000 0.695 159 D N 0.000 120.363 120.400 -0.062 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 159 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683