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 3kiw_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.943 120.646 118.700 0.005 0.000 5.854 2 N HA -0.167 4.573 4.740 0.000 0.000 0.383 2 N C -0.957 174.556 175.510 0.006 0.000 0.976 2 N CA 1.561 54.614 53.050 0.005 0.000 2.370 2 N CB -0.241 38.248 38.487 0.005 0.000 0.631 2 N HN 0.564 nan 8.380 nan 0.000 0.668 3 R N -0.280 120.223 120.500 0.006 0.000 2.053 3 R HA -0.182 4.158 4.340 0.000 0.000 0.197 3 R C 1.473 177.778 176.300 0.008 0.000 0.634 3 R CA 1.006 57.110 56.100 0.007 0.000 0.415 3 R CB -2.538 27.767 30.300 0.008 0.000 1.415 3 R HN 0.762 nan 8.270 nan 0.000 0.550 4 G N 0.563 109.367 108.800 0.007 0.000 2.517 4 G HA2 -0.241 3.719 3.960 0.000 0.000 0.222 4 G HA3 -0.241 3.719 3.960 0.000 0.000 0.222 4 G C 1.442 176.347 174.900 0.008 0.000 1.109 4 G CA 0.908 46.012 45.100 0.007 0.000 0.746 4 G HN 0.589 nan 8.290 nan 0.000 0.576 5 A N 0.291 123.116 122.820 0.009 0.000 1.854 5 A HA 0.209 4.529 4.320 0.000 0.000 0.214 5 A C 2.347 179.940 177.584 0.015 0.000 1.192 5 A CA 1.209 53.253 52.037 0.011 0.000 0.611 5 A CB -0.459 18.547 19.000 0.010 0.000 0.832 5 A HN 0.352 nan 8.150 nan 0.000 0.442 6 L N -0.201 121.030 121.223 0.013 0.000 2.201 6 L HA -0.079 4.261 4.340 0.000 0.000 0.212 6 L C 2.235 179.114 176.870 0.015 0.000 1.105 6 L CA 0.836 55.685 54.840 0.015 0.000 0.775 6 L CB -0.222 41.845 42.059 0.012 0.000 0.913 6 L HN 0.412 nan 8.230 nan 0.000 0.440 7 I N -0.289 120.289 120.570 0.014 0.000 2.335 7 I HA -0.353 3.817 4.170 0.000 0.000 0.251 7 I C 2.376 178.503 176.117 0.018 0.000 1.129 7 I CA 1.364 62.672 61.300 0.014 0.000 1.402 7 I CB -0.253 37.754 38.000 0.012 0.000 1.069 7 I HN 0.284 nan 8.210 nan 0.000 0.424 8 K N 0.710 121.122 120.400 0.019 0.000 2.031 8 K HA -0.060 4.261 4.320 0.000 0.000 0.205 8 K C 2.049 178.666 176.600 0.029 0.000 1.049 8 K CA 0.987 57.288 56.287 0.023 0.000 0.939 8 K CB -0.146 32.368 32.500 0.022 0.000 0.717 8 K HN 0.216 nan 8.250 nan 0.000 0.438 9 L N 1.004 122.243 121.223 0.028 0.000 2.270 9 L HA -0.232 4.108 4.340 0.000 0.000 0.217 9 L C 2.200 179.080 176.870 0.017 0.000 1.107 9 L CA 0.671 55.527 54.840 0.027 0.000 0.772 9 L CB -0.506 41.568 42.059 0.025 0.000 0.902 9 L HN 0.024 nan 8.230 nan 0.000 0.439 10 V N -0.460 119.466 119.914 0.019 0.000 2.229 10 V HA -0.250 3.870 4.120 0.000 0.000 0.243 10 V C 2.395 178.507 176.094 0.031 0.000 1.042 10 V CA 1.779 64.092 62.300 0.021 0.000 1.000 10 V CB -0.301 31.535 31.823 0.021 0.000 0.637 10 V HN 0.362 nan 8.190 nan 0.000 0.446 11 E N 0.730 120.953 120.200 0.038 0.000 2.108 11 E HA -0.185 4.165 4.350 0.000 0.000 0.203 11 E C 1.533 178.167 176.600 0.057 0.000 1.022 11 E CA 1.388 57.824 56.400 0.061 0.000 0.823 11 E CB -0.548 29.176 29.700 0.040 0.000 0.744 11 E HN 0.469 nan 8.360 nan 0.000 0.456 12 S N 1.536 117.227 115.700 -0.015 0.000 3.638 12 S HA 0.003 4.473 4.470 0.000 0.000 0.225 12 S C 0.269 174.800 174.600 -0.115 0.000 1.069 12 S CA 0.123 58.223 58.200 -0.167 0.000 1.170 12 S CB -0.267 62.873 63.200 -0.100 0.000 1.603 12 S HN 0.123 nan 8.310 nan 0.000 0.518 13 R N 1.368 121.931 120.500 0.105 0.000 2.767 13 R HA 0.179 4.519 4.340 0.000 0.000 0.377 13 R C -0.669 175.699 176.300 0.113 0.000 1.151 13 R CA -0.099 56.051 56.100 0.083 0.000 1.046 13 R CB -0.130 30.204 30.300 0.057 0.000 1.404 13 R HN 0.482 nan 8.270 nan 0.000 0.580 14 Y N -0.143 119.980 120.300 -0.295 0.000 2.500 14 Y HA 0.086 4.636 4.550 0.000 0.000 0.246 14 Y C 1.078 176.883 175.900 -0.158 0.000 1.146 14 Y CA -1.429 56.545 58.100 -0.209 0.000 1.230 14 Y CB 0.173 38.509 38.460 -0.207 0.000 1.214 14 Y HN -0.181 nan 8.280 nan 0.000 0.526 15 V N 0.160 120.045 119.914 -0.048 0.000 2.584 15 V HA 0.101 4.221 4.120 0.000 0.000 0.303 15 V C 0.797 176.897 176.094 0.011 0.000 1.035 15 V CA -0.974 61.362 62.300 0.060 0.000 1.172 15 V CB 0.393 32.226 31.823 0.017 0.000 0.896 15 V HN 0.076 nan 8.190 nan 0.000 0.486 16 R N 3.154 123.578 120.500 -0.126 0.000 2.697 16 R HA 0.533 4.873 4.340 0.000 0.000 0.262 16 R C 1.066 177.300 176.300 -0.110 0.000 1.255 16 R CA 0.398 56.393 56.100 -0.174 0.000 1.136 16 R CB 0.647 30.743 30.300 -0.340 0.000 1.169 16 R HN 1.026 nan 8.270 nan 0.000 0.594 17 T N -1.792 112.710 114.554 -0.087 0.000 3.414 17 T HA -0.058 4.292 4.350 0.000 0.000 0.271 17 T C 0.340 175.015 174.700 -0.042 0.000 0.866 17 T CA 0.401 62.472 62.100 -0.049 0.000 0.784 17 T CB -0.336 68.514 68.868 -0.030 0.000 1.231 17 T HN 0.654 nan 8.240 nan 0.000 0.797 18 D N 1.738 122.108 120.400 -0.049 0.000 2.219 18 D HA 0.013 4.653 4.640 0.000 0.000 0.205 18 D C 0.839 177.111 176.300 -0.047 0.000 0.970 18 D CA 0.292 54.267 54.000 -0.041 0.000 0.851 18 D CB -0.413 40.364 40.800 -0.038 0.000 0.943 18 D HN 0.480 nan 8.370 nan 0.000 0.488 19 L N 1.793 122.980 121.223 -0.060 0.000 2.453 19 L HA 0.207 4.547 4.340 0.000 0.000 0.272 19 L C -1.791 175.052 176.870 -0.045 0.000 1.182 19 L CA -1.629 53.168 54.840 -0.072 0.000 0.858 19 L CB -0.392 41.617 42.059 -0.083 0.000 1.120 19 L HN -0.207 nan 8.230 nan 0.000 0.474 20 P HA 0.054 nan 4.420 nan 0.000 0.271 20 P C -0.793 176.553 177.300 0.077 0.000 1.238 20 P CA -0.304 62.782 63.100 -0.024 0.000 0.794 20 P CB 0.485 32.140 31.700 -0.075 0.000 0.959 21 E N 0.518 120.786 120.200 0.113 0.000 2.145 21 E HA 0.383 4.733 4.350 0.000 0.000 0.262 21 E C -0.983 175.756 176.600 0.233 0.000 0.883 21 E CA -0.525 55.983 56.400 0.181 0.000 0.748 21 E CB 0.296 30.032 29.700 0.059 0.000 1.140 21 E HN 0.356 nan 8.360 nan 0.000 0.417 22 F N 2.015 121.903 119.950 -0.103 0.000 2.639 22 F HA 0.751 5.278 4.527 0.000 0.000 0.339 22 F C -0.398 175.356 175.800 -0.077 0.000 1.071 22 F CA -1.267 56.682 58.000 -0.085 0.000 0.994 22 F CB 1.279 40.217 39.000 -0.104 0.000 1.341 22 F HN 0.267 nan 8.300 nan 0.000 0.498 23 R N -0.639 119.774 120.500 -0.144 0.000 2.664 23 R HA 0.349 4.689 4.340 0.000 0.000 0.266 23 R C -3.213 173.047 176.300 -0.066 0.000 1.046 23 R CA -1.861 54.098 56.100 -0.236 0.000 0.885 23 R CB 0.812 31.013 30.300 -0.164 0.000 1.254 23 R HN 0.322 nan 8.270 nan 0.000 0.465 24 P HA -0.222 nan 4.420 nan 0.000 0.029 24 P C -0.077 177.229 177.300 0.011 0.000 0.624 24 P CA 1.979 65.069 63.100 -0.018 0.000 1.012 24 P CB -0.545 31.131 31.700 -0.041 0.000 1.846 25 G N -0.637 108.191 108.800 0.046 0.000 2.561 25 G HA2 0.209 4.169 3.960 0.000 0.000 0.197 25 G HA3 0.209 4.169 3.960 0.000 0.000 0.197 25 G C -0.277 174.659 174.900 0.060 0.000 1.250 25 G CA 0.378 45.507 45.100 0.048 0.000 0.703 25 G HN 0.361 nan 8.290 nan 0.000 0.625 26 D N -0.843 119.614 120.400 0.096 0.000 2.969 26 D HA 0.065 4.705 4.640 0.000 0.000 0.127 26 D C 0.353 176.700 176.300 0.079 0.000 0.974 26 D CA 0.431 54.482 54.000 0.085 0.000 1.703 26 D CB -0.068 40.757 40.800 0.042 0.000 1.540 26 D HN 0.210 nan 8.370 nan 0.000 0.821 27 T N 0.967 115.585 114.554 0.106 0.000 3.875 27 T HA 0.578 4.928 4.350 0.000 0.000 0.189 27 T C 0.074 174.766 174.700 -0.012 0.000 0.742 27 T CA 1.243 63.346 62.100 0.005 0.000 2.566 27 T CB 0.017 68.812 68.868 -0.121 0.000 1.859 27 T HN 0.911 nan 8.240 nan 0.000 0.318 28 V N 1.292 121.198 119.914 -0.014 0.000 2.838 28 V HA 0.273 4.393 4.120 0.000 0.000 0.415 28 V C -1.069 174.997 176.094 -0.047 0.000 0.682 28 V CA -0.532 61.762 62.300 -0.009 0.000 1.944 28 V CB -0.091 31.711 31.823 -0.035 0.000 2.451 28 V HN 1.065 nan 8.190 nan 0.000 0.482 29 R N 2.286 122.769 120.500 -0.028 0.000 3.791 29 R HA 0.578 4.918 4.340 0.000 0.000 0.261 29 R C -0.325 175.918 176.300 -0.095 0.000 0.979 29 R CA 0.090 56.150 56.100 -0.067 0.000 1.020 29 R CB 1.070 31.305 30.300 -0.107 0.000 1.256 29 R HN 2.142 nan 8.270 nan 0.000 0.563 30 V N 0.464 120.342 119.914 -0.060 0.000 2.943 30 V HA -0.094 4.026 4.120 0.000 0.000 0.189 30 V C 0.451 176.485 176.094 -0.099 0.000 2.287 30 V CA 1.230 63.496 62.300 -0.055 0.000 1.953 30 V CB -0.426 31.381 31.823 -0.027 0.000 0.968 30 V HN 1.231 nan 8.190 nan 0.000 0.510 31 S N 2.392 118.003 115.700 -0.148 0.000 3.986 31 S HA 0.891 5.361 4.470 0.000 0.000 0.228 31 S C 0.136 174.533 174.600 -0.337 0.000 1.044 31 S CA 0.061 57.948 58.200 -0.522 0.000 1.556 31 S CB 1.379 64.217 63.200 -0.603 0.000 1.056 31 S HN 2.115 nan 8.310 nan 0.000 0.715 32 Y N -2.424 117.917 120.300 0.067 0.000 2.986 32 Y HA 0.435 4.985 4.550 0.000 0.000 0.325 32 Y C -0.463 175.467 175.900 0.051 0.000 0.920 32 Y CA -1.107 57.026 58.100 0.054 0.000 1.075 32 Y CB -1.008 37.489 38.460 0.062 0.000 1.427 32 Y HN 0.248 nan 8.280 nan 0.000 0.559 33 K N 2.876 123.203 120.400 -0.122 0.000 2.369 33 K HA -0.064 4.256 4.320 0.000 0.000 0.245 33 K C 0.370 177.016 176.600 0.076 0.000 1.112 33 K CA 0.574 56.860 56.287 -0.002 0.000 1.179 33 K CB 0.328 32.792 32.500 -0.059 0.000 0.734 33 K HN 0.242 nan 8.250 nan 0.000 0.502 34 V N 3.373 123.352 119.914 0.108 0.000 3.214 34 V HA 0.429 4.549 4.120 0.000 0.000 0.306 34 V C 0.496 176.622 176.094 0.053 0.000 1.078 34 V CA -0.124 62.224 62.300 0.081 0.000 1.077 34 V CB 1.091 32.964 31.823 0.082 0.000 1.121 34 V HN 0.943 nan 8.190 nan 0.000 0.468 35 K N 0.708 121.133 120.400 0.041 0.000 5.165 35 K HA 0.079 4.399 4.320 0.000 0.000 0.659 35 K C -0.100 176.516 176.600 0.026 0.000 1.092 35 K CA 0.002 56.307 56.287 0.030 0.000 0.952 35 K CB -0.129 32.387 32.500 0.026 0.000 1.430 35 K HN 0.589 nan 8.250 nan 0.000 0.654 36 E N -0.330 119.882 120.200 0.020 0.000 3.801 36 E HA -0.218 4.132 4.350 0.000 0.000 0.319 36 E C 0.510 177.121 176.600 0.018 0.000 0.784 36 E CA 1.689 58.100 56.400 0.018 0.000 1.183 36 E CB -1.641 28.069 29.700 0.018 0.000 1.601 36 E HN 1.918 nan 8.360 nan 0.000 0.441 37 G N 1.064 109.876 108.800 0.020 0.000 2.353 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.294 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.294 37 G C -0.498 174.415 174.900 0.021 0.000 1.077 37 G CA 0.592 45.704 45.100 0.019 0.000 1.098 37 G HN 0.988 nan 8.290 nan 0.000 0.511 38 N N -1.455 117.261 118.700 0.026 0.000 5.094 38 N HA 0.008 4.748 4.740 0.000 0.000 0.159 38 N C 0.160 175.693 175.510 0.038 0.000 1.016 38 N CA -0.908 52.159 53.050 0.028 0.000 1.158 38 N CB 0.268 38.770 38.487 0.024 0.000 1.540 38 N HN 0.176 nan 8.380 nan 0.000 0.969 39 R N 0.418 120.944 120.500 0.043 0.000 2.500 39 R HA 0.010 4.350 4.340 0.000 0.000 0.212 39 R C 0.881 177.220 176.300 0.064 0.000 1.330 39 R CA 0.706 56.843 56.100 0.060 0.000 1.262 39 R CB -0.612 29.724 30.300 0.059 0.000 0.998 39 R HN 0.745 nan 8.270 nan 0.000 0.484 40 T N -2.203 112.381 114.554 0.050 0.000 2.884 40 T HA 0.368 4.718 4.350 0.000 0.000 0.277 40 T C 0.084 174.810 174.700 0.044 0.000 0.976 40 T CA -0.840 61.287 62.100 0.046 0.000 0.956 40 T CB 1.538 70.425 68.868 0.032 0.000 1.113 40 T HN 0.201 nan 8.240 nan 0.000 0.554 41 R N 0.240 120.761 120.500 0.036 0.000 1.124 41 R HA -0.114 4.226 4.340 0.000 0.000 0.425 41 R C -0.991 175.322 176.300 0.021 0.000 1.336 41 R CA 0.428 56.543 56.100 0.025 0.000 0.984 41 R CB -1.602 28.710 30.300 0.020 0.000 3.079 41 R HN 0.975 nan 8.270 nan 0.000 0.509 42 I N 1.022 121.599 120.570 0.011 0.000 2.362 42 I HA 0.448 4.618 4.170 0.000 0.000 0.289 42 I C 0.205 176.308 176.117 -0.023 0.000 0.994 42 I CA -0.821 60.475 61.300 -0.006 0.000 1.158 42 I CB 1.875 39.884 38.000 0.014 0.000 1.315 42 I HN 0.474 nan 8.210 nan 0.000 0.451 43 Q N 4.552 124.319 119.800 -0.054 0.000 2.245 43 Q HA 0.360 4.700 4.340 0.000 0.000 0.256 43 Q C -1.304 174.683 176.000 -0.022 0.000 0.942 43 Q CA -0.550 55.235 55.803 -0.030 0.000 0.896 43 Q CB 1.966 30.689 28.738 -0.025 0.000 1.272 43 Q HN 0.721 nan 8.270 nan 0.000 0.442 44 D N 1.949 122.353 120.400 0.007 0.000 2.229 44 D HA 0.297 4.937 4.640 0.000 0.000 0.249 44 D C -1.458 174.903 176.300 0.100 0.000 1.027 44 D CA -0.070 53.944 54.000 0.022 0.000 0.923 44 D CB 0.829 41.624 40.800 -0.009 0.000 1.174 44 D HN 0.378 nan 8.370 nan 0.000 0.443 45 F N 1.362 121.276 119.950 -0.061 0.000 2.443 45 F HA 0.218 4.745 4.527 0.000 0.000 0.369 45 F C -0.290 175.495 175.800 -0.025 0.000 1.090 45 F CA -0.921 57.070 58.000 -0.015 0.000 1.129 45 F CB 0.957 39.992 39.000 0.058 0.000 1.367 45 F HN 0.155 nan 8.300 nan 0.000 0.465 46 E N 3.700 123.749 120.200 -0.253 0.000 2.029 46 E HA 0.522 4.872 4.350 0.000 0.000 0.276 46 E C 0.047 176.497 176.600 -0.252 0.000 1.163 46 E CA 0.159 56.445 56.400 -0.190 0.000 0.909 46 E CB 0.122 29.721 29.700 -0.168 0.000 1.046 46 E HN 0.756 nan 8.360 nan 0.000 0.406 47 G N 2.965 111.710 108.800 -0.091 0.000 2.749 47 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 47 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 47 G C -1.316 173.618 174.900 0.055 0.000 1.352 47 G CA -0.880 44.196 45.100 -0.039 0.000 0.789 47 G HN 0.354 nan 8.290 nan 0.000 0.509 48 I N 0.192 120.807 120.570 0.074 0.000 2.437 48 I HA 0.426 4.596 4.170 0.000 0.000 0.298 48 I C 0.385 176.588 176.117 0.144 0.000 0.984 48 I CA -1.015 60.333 61.300 0.080 0.000 1.214 48 I CB 1.865 39.879 38.000 0.024 0.000 1.365 48 I HN 0.220 nan 8.210 nan 0.000 0.469 49 V N 7.016 127.032 119.914 0.170 0.000 2.389 49 V HA 0.185 4.305 4.120 0.000 0.000 0.264 49 V C 0.716 176.861 176.094 0.085 0.000 1.049 49 V CA 0.240 62.678 62.300 0.230 0.000 0.932 49 V CB 0.298 32.318 31.823 0.328 0.000 1.011 49 V HN 0.661 nan 8.190 nan 0.000 0.475 50 I N 6.201 126.798 120.570 0.045 0.000 2.703 50 I HA 0.290 4.460 4.170 0.000 0.000 0.259 50 I C 1.125 177.122 176.117 -0.200 0.000 1.151 50 I CA 0.872 62.108 61.300 -0.106 0.000 1.470 50 I CB -0.351 37.579 38.000 -0.116 0.000 1.112 50 I HN 0.781 nan 8.210 nan 0.000 0.437 51 R N 0.482 120.926 120.500 -0.093 0.000 2.664 51 R HA 0.406 4.746 4.340 0.000 0.000 0.260 51 R C -2.238 174.075 176.300 0.021 0.000 1.062 51 R CA -0.510 55.520 56.100 -0.117 0.000 0.902 51 R CB 0.989 31.133 30.300 -0.260 0.000 1.258 51 R HN -0.008 nan 8.270 nan 0.000 0.465 52 I N 4.262 124.830 120.570 -0.004 0.000 2.500 52 I HA 0.379 4.549 4.170 0.000 0.000 0.286 52 I C -0.333 175.796 176.117 0.019 0.000 1.063 52 I CA -0.968 60.352 61.300 0.032 0.000 1.062 52 I CB 2.038 39.990 38.000 -0.080 0.000 1.223 52 I HN 0.557 nan 8.210 nan 0.000 0.435 53 R N 5.749 126.280 120.500 0.052 0.000 2.215 53 R HA 0.639 4.979 4.340 0.000 0.000 0.336 53 R C -0.624 175.696 176.300 0.033 0.000 0.996 53 R CA -0.793 55.328 56.100 0.036 0.000 0.847 53 R CB 1.037 31.361 30.300 0.040 0.000 1.127 53 R HN 0.520 nan 8.270 nan 0.000 0.465 54 R N 1.865 122.375 120.500 0.016 0.000 2.615 54 R HA 0.172 4.512 4.340 0.000 0.000 0.270 54 R C -0.143 176.165 176.300 0.013 0.000 1.081 54 R CA -0.511 55.599 56.100 0.017 0.000 1.154 54 R CB 0.461 30.764 30.300 0.004 0.000 1.063 54 R HN 0.800 nan 8.270 nan 0.000 0.519 55 N N -0.482 118.229 118.700 0.018 0.000 3.660 55 N HA 0.040 4.780 4.740 0.000 0.000 0.128 55 N C 0.041 175.566 175.510 0.026 0.000 1.022 55 N CA 0.707 53.762 53.050 0.008 0.000 2.474 55 N CB -0.107 38.370 38.487 -0.017 0.000 1.518 55 N HN 0.825 nan 8.380 nan 0.000 0.750 56 G N 1.465 110.297 108.800 0.052 0.000 2.646 56 G HA2 -0.399 3.561 3.960 0.000 0.000 0.324 56 G HA3 -0.399 3.561 3.960 0.000 0.000 0.324 56 G C 0.499 175.489 174.900 0.149 0.000 1.195 56 G CA 0.546 45.700 45.100 0.091 0.000 0.976 56 G HN 0.548 nan 8.290 nan 0.000 0.546 57 F N 3.317 123.228 119.950 -0.066 0.000 2.112 57 F HA 0.247 4.774 4.527 0.000 0.000 0.268 57 F C 1.879 177.540 175.800 -0.230 0.000 1.100 57 F CA 0.405 58.292 58.000 -0.188 0.000 1.170 57 F CB 0.039 38.938 39.000 -0.169 0.000 1.714 57 F HN 0.925 nan 8.300 nan 0.000 0.525 58 N N 1.230 119.367 118.700 -0.939 0.000 2.790 58 N HA -0.268 4.472 4.740 0.000 0.000 0.272 58 N C -0.657 174.688 175.510 -0.275 0.000 0.957 58 N CA 0.254 52.845 53.050 -0.766 0.000 0.859 58 N CB -1.598 36.339 38.487 -0.916 0.000 0.922 58 N HN 0.625 nan 8.380 nan 0.000 0.576 59 T N -2.012 112.483 114.554 -0.098 0.000 2.934 59 T HA 0.592 4.942 4.350 0.000 0.000 0.283 59 T C 0.334 175.097 174.700 0.106 0.000 1.005 59 T CA 0.046 62.154 62.100 0.013 0.000 1.041 59 T CB 2.127 71.034 68.868 0.064 0.000 1.042 59 T HN 0.402 nan 8.240 nan 0.000 0.505 60 T N -0.226 114.414 114.554 0.144 0.000 2.838 60 T HA 0.788 5.138 4.350 0.000 0.000 0.292 60 T C -0.806 174.118 174.700 0.375 0.000 1.113 60 T CA -1.098 61.165 62.100 0.273 0.000 1.008 60 T CB 1.433 70.361 68.868 0.101 0.000 1.259 60 T HN 0.971 nan 8.240 nan 0.000 0.520 61 F N -0.998 119.048 119.950 0.159 0.000 2.629 61 F HA 0.864 5.391 4.527 0.000 0.000 0.316 61 F C -0.447 175.474 175.800 0.201 0.000 1.081 61 F CA -1.075 57.025 58.000 0.167 0.000 0.954 61 F CB 1.798 40.953 39.000 0.259 0.000 1.337 61 F HN 0.899 nan 8.300 nan 0.000 0.474 62 T N -0.589 114.058 114.554 0.156 0.000 2.907 62 T HA 0.804 5.154 4.350 0.000 0.000 0.292 62 T C -1.475 173.338 174.700 0.188 0.000 1.043 62 T CA -0.809 61.312 62.100 0.034 0.000 1.003 62 T CB 1.737 70.606 68.868 0.001 0.000 1.084 62 T HN 0.729 nan 8.240 nan 0.000 0.483 63 V N 1.540 121.581 119.914 0.212 0.000 2.638 63 V HA 0.665 4.785 4.120 0.000 0.000 0.306 63 V C -0.308 176.011 176.094 0.374 0.000 1.052 63 V CA -1.030 61.490 62.300 0.367 0.000 0.885 63 V CB 1.915 34.099 31.823 0.602 0.000 0.999 63 V HN 0.969 nan 8.190 nan 0.000 0.424 64 R N 3.229 123.866 120.500 0.230 0.000 2.215 64 R HA 0.553 4.893 4.340 0.000 0.000 0.336 64 R C -0.470 175.867 176.300 0.062 0.000 0.996 64 R CA -0.349 55.836 56.100 0.141 0.000 0.847 64 R CB 0.699 31.032 30.300 0.055 0.000 1.127 64 R HN 0.721 nan 8.270 nan 0.000 0.465 65 K N 1.925 122.342 120.400 0.028 0.000 2.245 65 K HA 0.557 4.877 4.320 0.000 0.000 0.234 65 K C -1.116 175.433 176.600 -0.085 0.000 1.021 65 K CA -0.725 55.459 56.287 -0.172 0.000 0.898 65 K CB 1.447 33.657 32.500 -0.484 0.000 1.163 65 K HN 0.254 nan 8.250 nan 0.000 0.459 66 V N 1.431 121.268 119.914 -0.128 0.000 2.570 66 V HA 0.248 4.368 4.120 0.000 0.000 0.271 66 V C -0.914 175.102 176.094 -0.131 0.000 1.005 66 V CA -0.872 61.377 62.300 -0.085 0.000 1.111 66 V CB 0.675 32.455 31.823 -0.073 0.000 1.259 66 V HN 0.670 nan 8.190 nan 0.000 0.571 67 S N 2.379 118.004 115.700 -0.126 0.000 2.443 67 S HA 0.508 4.978 4.470 0.000 0.000 0.284 67 S C 0.238 174.790 174.600 -0.081 0.000 1.206 67 S CA 0.017 58.097 58.200 -0.199 0.000 1.074 67 S CB -0.210 62.947 63.200 -0.071 0.000 0.963 67 S HN 0.611 nan 8.310 nan 0.000 0.501 68 Y N 1.096 121.383 120.300 -0.022 0.000 2.885 68 Y HA -0.406 4.144 4.550 0.000 0.000 0.466 68 Y C 2.024 177.919 175.900 -0.008 0.000 1.189 68 Y CA 1.222 59.315 58.100 -0.013 0.000 2.539 68 Y CB -1.686 36.769 38.460 -0.008 0.000 1.224 68 Y HN 0.599 nan 8.280 nan 0.000 0.631 69 G N 0.216 109.134 108.800 0.197 0.000 2.446 69 G HA2 0.035 3.995 3.960 0.000 0.000 0.217 69 G HA3 0.035 3.995 3.960 0.000 0.000 0.217 69 G C 0.496 175.435 174.900 0.065 0.000 1.168 69 G CA 1.542 46.701 45.100 0.097 0.000 0.771 69 G HN 0.482 nan 8.290 nan 0.000 0.551 70 V N 0.189 120.148 119.914 0.075 0.000 3.385 70 V HA 0.596 4.716 4.120 0.000 0.000 0.301 70 V C 0.985 177.101 176.094 0.036 0.000 1.082 70 V CA -0.174 62.159 62.300 0.054 0.000 1.085 70 V CB 1.100 32.961 31.823 0.063 0.000 1.152 70 V HN 0.324 nan 8.190 nan 0.000 0.465 71 G N -0.154 108.668 108.800 0.036 0.000 2.416 71 G HA2 0.638 4.598 3.960 0.000 0.000 0.329 71 G HA3 0.638 4.598 3.960 0.000 0.000 0.329 71 G C -1.310 173.624 174.900 0.056 0.000 1.173 71 G CA -0.438 44.680 45.100 0.031 0.000 0.929 71 G HN 0.606 nan 8.290 nan 0.000 0.475 72 V N 1.070 121.031 119.914 0.078 0.000 2.789 72 V HA 0.540 4.660 4.120 0.000 0.000 0.311 72 V C -0.437 175.787 176.094 0.217 0.000 1.073 72 V CA -0.934 61.454 62.300 0.146 0.000 0.921 72 V CB 1.920 33.871 31.823 0.213 0.000 1.009 72 V HN 0.831 nan 8.190 nan 0.000 0.426 73 E N 2.908 123.203 120.200 0.157 0.000 2.244 73 E HA 0.732 5.082 4.350 0.000 0.000 0.266 73 E C -1.103 175.484 176.600 -0.022 0.000 0.914 73 E CA -1.081 55.393 56.400 0.123 0.000 0.794 73 E CB 2.473 32.209 29.700 0.060 0.000 1.210 73 E HN 0.377 nan 8.360 nan 0.000 0.414 74 R N 1.767 122.166 120.500 -0.169 0.000 2.522 74 R HA 0.431 4.771 4.340 0.000 0.000 0.283 74 R C -1.078 174.805 176.300 -0.695 0.000 1.074 74 R CA -0.511 55.233 56.100 -0.594 0.000 0.925 74 R CB 1.366 30.970 30.300 -1.160 0.000 1.205 74 R HN 0.560 nan 8.270 nan 0.000 0.436 75 I N 3.766 123.903 120.570 -0.721 0.000 2.336 75 I HA 0.407 4.577 4.170 0.000 0.000 0.292 75 I C -0.474 175.133 176.117 -0.850 0.000 0.991 75 I CA -0.494 60.451 61.300 -0.591 0.000 1.227 75 I CB 0.701 38.519 38.000 -0.304 0.000 1.366 75 I HN 0.289 nan 8.210 nan 0.000 0.466 76 F N 6.449 126.083 119.950 -0.527 0.000 2.495 76 F HA 0.402 4.929 4.527 0.000 0.000 0.327 76 F C -1.756 173.961 175.800 -0.139 0.000 1.103 76 F CA -2.036 55.712 58.000 -0.420 0.000 0.949 76 F CB 1.323 39.915 39.000 -0.679 0.000 1.142 76 F HN 0.261 nan 8.300 nan 0.000 0.457 77 P HA -0.069 nan 4.420 nan 0.000 0.225 77 P C 1.066 178.647 177.300 0.467 0.000 1.148 77 P CA 1.221 64.446 63.100 0.209 0.000 0.779 77 P CB 0.404 32.168 31.700 0.108 0.000 0.780 78 L N -4.649 116.993 121.223 0.698 0.000 5.044 78 L HA -0.234 4.106 4.340 0.000 0.000 0.412 78 L C -0.860 176.366 176.870 0.594 0.000 0.971 78 L CA 0.668 55.961 54.840 0.755 0.000 1.411 78 L CB -1.189 41.292 42.059 0.702 0.000 1.884 78 L HN 0.248 nan 8.230 nan 0.000 0.631 79 H N -2.288 116.952 119.070 0.282 0.000 2.961 79 H HA 0.660 5.216 4.556 0.000 0.000 0.371 79 H C 0.466 175.895 175.328 0.168 0.000 1.190 79 H CA 0.252 56.450 56.048 0.251 0.000 1.138 79 H CB 1.869 31.880 29.762 0.414 0.000 1.816 79 H HN 0.091 nan 8.280 nan 0.000 0.551 80 S N 0.775 116.609 115.700 0.223 0.000 4.152 80 S HA -0.214 4.256 4.470 0.000 0.000 0.275 80 S C -1.051 173.560 174.600 0.017 0.000 1.862 80 S CA 1.438 59.709 58.200 0.120 0.000 4.243 80 S CB -1.967 61.321 63.200 0.146 0.000 0.213 80 S HN 0.671 nan 8.310 nan 0.000 0.454 81 P HA 0.145 nan 4.420 nan 0.000 0.214 81 P C 0.251 177.587 177.300 0.059 0.000 1.162 81 P CA 1.155 64.104 63.100 -0.251 0.000 0.879 81 P CB -0.486 30.560 31.700 -1.089 0.000 0.786 82 L N 0.128 121.451 121.223 0.167 0.000 2.660 82 L HA -0.012 4.328 4.340 0.000 0.000 0.272 82 L C 1.569 178.522 176.870 0.139 0.000 1.194 82 L CA 0.277 55.293 54.840 0.294 0.000 0.945 82 L CB -1.881 40.291 42.059 0.188 0.000 1.212 82 L HN 0.059 nan 8.230 nan 0.000 0.490 83 I N 0.820 121.462 120.570 0.121 0.000 2.162 83 I HA -0.054 4.116 4.170 0.000 0.000 0.238 83 I C 1.281 177.408 176.117 0.015 0.000 1.076 83 I CA 0.686 62.020 61.300 0.057 0.000 1.353 83 I CB -0.207 37.823 38.000 0.050 0.000 1.063 83 I HN 0.850 nan 8.210 nan 0.000 0.408 84 Q N 1.096 120.895 119.800 -0.003 0.000 2.699 84 Q HA 0.537 4.877 4.340 0.000 0.000 0.240 84 Q C -0.480 175.477 176.000 -0.073 0.000 1.033 84 Q CA -0.997 54.783 55.803 -0.038 0.000 0.938 84 Q CB 1.657 30.372 28.738 -0.038 0.000 1.312 84 Q HN 0.220 nan 8.270 nan 0.000 0.507 85 K N -0.197 120.134 120.400 -0.114 0.000 2.659 85 K HA 0.278 4.598 4.320 0.000 0.000 0.161 85 K C -0.377 176.100 176.600 -0.205 0.000 1.250 85 K CA -0.131 56.040 56.287 -0.193 0.000 1.148 85 K CB 0.730 33.058 32.500 -0.285 0.000 1.018 85 K HN 0.677 nan 8.250 nan 0.000 0.487 86 I N 3.613 124.104 120.570 -0.130 0.000 2.996 86 I HA -0.161 4.009 4.170 0.000 0.000 0.311 86 I C -0.353 175.692 176.117 -0.120 0.000 1.219 86 I CA 0.686 61.921 61.300 -0.107 0.000 1.452 86 I CB 0.439 38.398 38.000 -0.069 0.000 1.319 86 I HN 0.223 nan 8.210 nan 0.000 0.564 87 D N 7.202 127.539 120.400 -0.105 0.000 2.217 87 D HA 0.257 4.897 4.640 0.000 0.000 0.248 87 D C 0.632 176.904 176.300 -0.046 0.000 1.008 87 D CA -0.623 53.326 54.000 -0.085 0.000 0.914 87 D CB 1.462 42.220 40.800 -0.071 0.000 1.182 87 D HN 0.229 nan 8.370 nan 0.000 0.451 88 I N 0.358 120.908 120.570 -0.033 0.000 2.716 88 I HA -0.038 4.132 4.170 0.000 0.000 0.222 88 I C 0.817 176.927 176.117 -0.011 0.000 1.055 88 I CA 0.437 61.723 61.300 -0.024 0.000 1.397 88 I CB -0.826 37.160 38.000 -0.024 0.000 1.230 88 I HN 0.338 nan 8.210 nan 0.000 0.412 89 V N 0.736 120.649 119.914 -0.002 0.000 2.326 89 V HA 0.347 4.467 4.120 0.000 0.000 0.281 89 V C 0.835 176.942 176.094 0.021 0.000 1.015 89 V CA -0.621 61.683 62.300 0.007 0.000 0.823 89 V CB 0.919 32.745 31.823 0.004 0.000 1.009 89 V HN 0.371 nan 8.190 nan 0.000 0.436 90 Q N 2.487 122.303 119.800 0.027 0.000 2.152 90 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 90 Q C 1.701 177.724 176.000 0.037 0.000 0.985 90 Q CA 2.114 57.943 55.803 0.044 0.000 0.863 90 Q CB -0.031 28.733 28.738 0.043 0.000 0.904 90 Q HN 0.785 nan 8.270 nan 0.000 0.422 91 R N -1.467 119.048 120.500 0.026 0.000 2.949 91 R HA -0.393 3.947 4.340 0.000 0.000 0.528 91 R C 1.692 178.008 176.300 0.028 0.000 0.725 91 R CA 1.764 57.877 56.100 0.023 0.000 0.551 91 R CB -1.784 28.528 30.300 0.020 0.000 0.606 91 R HN 0.520 nan 8.270 nan 0.000 0.279 92 G N 0.049 108.866 108.800 0.030 0.000 4.982 92 G HA2 -0.473 3.487 3.960 0.000 0.000 0.351 92 G HA3 -0.473 3.487 3.960 0.000 0.000 0.351 92 G C 0.279 175.202 174.900 0.038 0.000 1.462 92 G CA 0.898 46.017 45.100 0.033 0.000 1.248 92 G HN 0.568 nan 8.290 nan 0.000 0.842 93 R N 0.637 121.157 120.500 0.032 0.000 3.251 93 R HA -0.066 4.274 4.340 0.000 0.000 0.249 93 R C 0.625 176.954 176.300 0.047 0.000 0.949 93 R CA 1.497 57.617 56.100 0.033 0.000 0.645 93 R CB -1.964 28.353 30.300 0.029 0.000 1.065 93 R HN 1.984 nan 8.270 nan 0.000 0.452 94 A N 1.696 124.547 122.820 0.051 0.000 2.401 94 A HA 0.354 4.674 4.320 0.000 0.000 0.259 94 A C 1.217 178.844 177.584 0.071 0.000 1.103 94 A CA -0.326 51.761 52.037 0.082 0.000 0.789 94 A CB 0.403 19.445 19.000 0.070 0.000 1.035 94 A HN 0.376 nan 8.150 nan 0.000 0.491 95 R N 0.784 121.337 120.500 0.087 0.000 2.310 95 R HA 0.039 4.379 4.340 0.000 0.000 0.202 95 R C -0.032 176.304 176.300 0.059 0.000 0.933 95 R CA 0.469 56.603 56.100 0.057 0.000 1.054 95 R CB -0.312 30.011 30.300 0.040 0.000 0.985 95 R HN 0.843 nan 8.270 nan 0.000 0.489 96 R N -2.714 117.837 120.500 0.085 0.000 2.740 96 R HA 0.599 4.939 4.340 0.000 0.000 0.273 96 R C 0.337 176.672 176.300 0.059 0.000 0.998 96 R CA -0.281 55.866 56.100 0.079 0.000 0.900 96 R CB 0.825 31.194 30.300 0.115 0.000 1.223 96 R HN -0.211 nan 8.270 nan 0.000 0.466 97 A N 1.603 124.447 122.820 0.041 0.000 1.841 97 A HA -0.091 4.229 4.320 0.000 0.000 0.216 97 A C 0.190 177.763 177.584 -0.018 0.000 1.199 97 A CA 1.399 53.443 52.037 0.012 0.000 0.621 97 A CB -0.332 18.679 19.000 0.019 0.000 0.835 97 A HN 0.511 nan 8.150 nan 0.000 0.445 98 K N -0.254 120.142 120.400 -0.006 0.000 2.235 98 K HA 0.548 4.868 4.320 0.000 0.000 0.266 98 K C -1.303 175.245 176.600 -0.088 0.000 0.980 98 K CA -0.276 55.928 56.287 -0.138 0.000 0.849 98 K CB 1.542 33.995 32.500 -0.079 0.000 1.098 98 K HN 0.264 nan 8.250 nan 0.000 0.445 99 L N 1.194 122.272 121.223 -0.241 0.000 2.637 99 L HA 0.406 4.746 4.340 0.000 0.000 0.241 99 L C -0.494 176.197 176.870 -0.298 0.000 1.398 99 L CA -0.424 54.334 54.840 -0.136 0.000 0.895 99 L CB -0.451 41.486 42.059 -0.203 0.000 1.183 99 L HN 0.488 nan 8.230 nan 0.000 0.497 100 Y N -0.162 120.116 120.300 -0.037 0.000 2.561 100 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 100 Y C 2.110 177.987 175.900 -0.038 0.000 1.141 100 Y CA 0.472 58.544 58.100 -0.047 0.000 1.303 100 Y CB -0.860 37.610 38.460 0.017 0.000 1.015 100 Y HN 0.567 nan 8.280 nan 0.000 0.547 101 F N 1.044 121.110 119.950 0.192 0.000 2.192 101 F HA -0.269 4.258 4.527 0.000 0.000 0.301 101 F C 2.001 177.851 175.800 0.083 0.000 1.079 101 F CA 1.243 59.312 58.000 0.116 0.000 1.303 101 F CB -1.260 37.790 39.000 0.084 0.000 1.024 101 F HN 0.126 nan 8.300 nan 0.000 0.494 102 I N -0.230 120.016 120.570 -0.540 0.000 2.423 102 I HA -0.229 3.941 4.170 0.000 0.000 0.254 102 I C 2.406 178.502 176.117 -0.035 0.000 1.151 102 I CA 1.195 62.332 61.300 -0.272 0.000 1.421 102 I CB -0.764 36.987 38.000 -0.416 0.000 1.079 102 I HN 0.166 nan 8.210 nan 0.000 0.431 103 R N 1.606 122.104 120.500 -0.003 0.000 2.112 103 R HA -0.183 4.157 4.340 0.000 0.000 0.242 103 R C 2.087 178.422 176.300 0.058 0.000 1.137 103 R CA 2.300 58.426 56.100 0.043 0.000 0.944 103 R CB -0.701 29.647 30.300 0.080 0.000 0.857 103 R HN 0.613 nan 8.270 nan 0.000 0.435 104 N N 0.798 119.550 118.700 0.087 0.000 2.119 104 N HA -0.060 4.680 4.740 0.000 0.000 0.190 104 N C 0.763 176.321 175.510 0.080 0.000 1.068 104 N CA 0.742 53.841 53.050 0.081 0.000 0.872 104 N CB -0.419 38.123 38.487 0.091 0.000 1.053 104 N HN 0.068 nan 8.380 nan 0.000 0.447 105 L N 2.396 123.683 121.223 0.106 0.000 2.401 105 L HA 0.147 4.487 4.340 0.000 0.000 0.283 105 L C 0.113 177.050 176.870 0.111 0.000 1.151 105 L CA -0.296 54.602 54.840 0.095 0.000 0.942 105 L CB -0.127 41.986 42.059 0.090 0.000 1.283 105 L HN 0.273 nan 8.230 nan 0.000 0.442 106 S N 0.531 116.275 115.700 0.072 0.000 2.634 106 S HA 0.908 5.378 4.470 0.000 0.000 0.296 106 S C -0.647 173.976 174.600 0.039 0.000 1.104 106 S CA -0.289 57.943 58.200 0.054 0.000 0.920 106 S CB 3.114 66.330 63.200 0.027 0.000 1.111 106 S HN 0.667 nan 8.310 nan 0.000 0.493 107 D N 1.197 121.615 120.400 0.029 0.000 2.828 107 D HA -0.124 4.516 4.640 0.000 0.000 0.245 107 D C 0.634 176.945 176.300 0.019 0.000 0.813 107 D CA 0.213 54.225 54.000 0.020 0.000 0.639 107 D CB -0.765 40.049 40.800 0.023 0.000 3.121 107 D HN 0.613 nan 8.370 nan 0.000 0.331 108 R N 1.012 121.526 120.500 0.024 0.000 2.476 108 R HA 0.340 4.680 4.340 0.000 0.000 0.276 108 R C 0.711 177.030 176.300 0.033 0.000 0.941 108 R CA 0.252 56.366 56.100 0.023 0.000 1.088 108 R CB 0.437 30.748 30.300 0.017 0.000 1.216 108 R HN 0.327 nan 8.270 nan 0.000 0.533 109 E N 0.556 120.783 120.200 0.045 0.000 2.250 109 E HA 0.022 4.372 4.350 0.000 0.000 0.192 109 E C 1.587 178.236 176.600 0.082 0.000 0.986 109 E CA 0.254 56.690 56.400 0.060 0.000 0.849 109 E CB 0.310 30.052 29.700 0.070 0.000 0.797 109 E HN 0.219 nan 8.360 nan 0.000 0.482 110 I N 1.282 121.896 120.570 0.074 0.000 2.163 110 I HA -0.284 3.886 4.170 0.000 0.000 0.243 110 I C 2.254 178.408 176.117 0.062 0.000 1.085 110 I CA 1.548 62.891 61.300 0.073 0.000 1.347 110 I CB -0.740 37.278 38.000 0.030 0.000 1.044 110 I HN 0.106 nan 8.210 nan 0.000 0.408 111 R N 0.118 120.643 120.500 0.041 0.000 2.091 111 R HA -0.182 4.158 4.340 0.000 0.000 0.238 111 R C 2.426 178.750 176.300 0.040 0.000 1.136 111 R CA 1.441 57.561 56.100 0.033 0.000 0.959 111 R CB -0.397 29.916 30.300 0.021 0.000 0.856 111 R HN 0.302 nan 8.270 nan 0.000 0.437 112 R N 0.806 121.333 120.500 0.044 0.000 2.115 112 R HA -0.079 4.261 4.340 0.000 0.000 0.230 112 R C 1.413 177.747 176.300 0.056 0.000 1.111 112 R CA 1.249 57.374 56.100 0.042 0.000 0.976 112 R CB 0.181 30.503 30.300 0.037 0.000 0.870 112 R HN -0.043 nan 8.270 nan 0.000 0.445 113 K N 0.120 120.572 120.400 0.087 0.000 2.400 113 K HA 0.097 4.417 4.320 0.000 0.000 0.194 113 K C 0.226 176.902 176.600 0.127 0.000 1.033 113 K CA 0.435 56.798 56.287 0.127 0.000 1.021 113 K CB 0.566 33.207 32.500 0.235 0.000 0.808 113 K HN 0.251 nan 8.250 nan 0.000 0.505 114 L N 2.304 123.579 121.223 0.086 0.000 2.678 114 L HA 0.247 4.587 4.340 0.000 0.000 0.250 114 L C -0.328 176.567 176.870 0.042 0.000 1.455 114 L CA -0.524 54.355 54.840 0.064 0.000 0.823 114 L CB 0.651 42.737 42.059 0.046 0.000 1.107 114 L HN -0.191 nan 8.230 nan 0.000 0.514 115 R N 1.069 121.593 120.500 0.040 0.000 2.582 115 R HA 0.459 4.799 4.340 0.000 0.000 0.271 115 R C 0.464 176.779 176.300 0.025 0.000 1.078 115 R CA -0.236 55.881 56.100 0.028 0.000 1.127 115 R CB 0.929 31.244 30.300 0.025 0.000 1.038 115 R HN 0.371 nan 8.270 nan 0.000 0.500 116 A N 1.582 124.414 122.820 0.019 0.000 2.587 116 A HA -0.106 4.214 4.320 0.000 0.000 0.233 116 A C 0.294 177.889 177.584 0.017 0.000 1.049 116 A CA 0.206 52.253 52.037 0.017 0.000 0.754 116 A CB -0.042 18.965 19.000 0.012 0.000 0.977 116 A HN 0.594 nan 8.150 nan 0.000 0.509 117 D N 1.711 122.122 120.400 0.017 0.000 2.639 117 D HA 0.138 4.778 4.640 0.000 0.000 0.233 117 D C 1.431 177.738 176.300 0.012 0.000 1.161 117 D CA -0.178 53.832 54.000 0.016 0.000 1.003 117 D CB -0.159 40.651 40.800 0.017 0.000 1.034 117 D HN 0.543 nan 8.370 nan 0.000 0.514 118 R N 1.412 121.919 120.500 0.011 0.000 2.174 118 R HA -0.242 4.098 4.340 0.000 0.000 0.253 118 R C 1.793 178.097 176.300 0.008 0.000 1.165 118 R CA 1.359 57.465 56.100 0.008 0.000 0.984 118 R CB 0.068 30.372 30.300 0.007 0.000 0.873 118 R HN 0.357 nan 8.270 nan 0.000 0.456 119 K N 0.888 121.293 120.400 0.008 0.000 1.985 119 K HA -0.153 4.167 4.320 0.000 0.000 0.210 119 K C 2.038 178.642 176.600 0.007 0.000 1.047 119 K CA 1.493 57.784 56.287 0.007 0.000 0.932 119 K CB -0.027 32.477 32.500 0.007 0.000 0.716 119 K HN 0.075 nan 8.250 nan 0.000 0.439 120 R N 0.317 120.823 120.500 0.009 0.000 2.189 120 R HA -0.043 4.297 4.340 0.000 0.000 0.223 120 R C 2.279 178.585 176.300 0.010 0.000 1.092 120 R CA 1.271 57.377 56.100 0.010 0.000 0.989 120 R CB -0.300 30.008 30.300 0.013 0.000 0.876 120 R HN 0.353 nan 8.270 nan 0.000 0.457 121 I N 0.646 121.221 120.570 0.009 0.000 2.193 121 I HA -0.199 3.971 4.170 0.000 0.000 0.240 121 I C 1.478 177.598 176.117 0.005 0.000 1.084 121 I CA 1.213 62.517 61.300 0.008 0.000 1.365 121 I CB -0.380 37.624 38.000 0.007 0.000 1.064 121 I HN -0.028 nan 8.210 nan 0.000 0.410 122 D N 1.175 121.578 120.400 0.005 0.000 2.133 122 D HA -0.249 4.391 4.640 0.000 0.000 0.192 122 D C 2.119 178.421 176.300 0.003 0.000 1.001 122 D CA 1.440 55.442 54.000 0.003 0.000 0.844 122 D CB -0.314 40.488 40.800 0.003 0.000 0.944 122 D HN 0.516 nan 8.370 nan 0.000 0.447 123 Q N -0.026 119.776 119.800 0.004 0.000 2.515 123 Q HA -0.073 4.267 4.340 0.000 0.000 0.214 123 Q C 0.336 176.338 176.000 0.003 0.000 0.971 123 Q CA 0.766 56.570 55.803 0.003 0.000 0.952 123 Q CB 0.211 28.951 28.738 0.004 0.000 0.999 123 Q HN 0.293 nan 8.270 nan 0.000 0.524 124 D N 0.290 120.692 120.400 0.003 0.000 2.366 124 D HA 0.055 4.695 4.640 0.000 0.000 0.205 124 D C 1.496 177.796 176.300 -0.001 0.000 1.022 124 D CA -0.019 53.982 54.000 0.002 0.000 0.868 124 D CB 0.486 41.287 40.800 0.003 0.000 0.953 124 D HN 0.194 nan 8.370 nan 0.000 0.514 125 R N 1.276 121.776 120.500 -0.000 0.000 2.056 125 R HA 0.088 4.428 4.340 0.000 0.000 0.220 125 R C 2.226 178.525 176.300 -0.001 0.000 1.187 125 R CA 0.932 57.031 56.100 -0.001 0.000 0.932 125 R CB -1.223 29.076 30.300 -0.001 0.000 0.821 125 R HN -0.003 nan 8.270 nan 0.000 0.449 126 A N 1.600 124.420 122.820 -0.001 0.000 2.148 126 A HA -0.183 4.137 4.320 0.000 0.000 0.222 126 A C 2.283 179.866 177.584 -0.001 0.000 1.161 126 A CA 1.977 54.014 52.037 -0.001 0.000 0.662 126 A CB -0.608 18.392 19.000 -0.000 0.000 0.799 126 A HN 0.473 nan 8.150 nan 0.000 0.466 127 A N 0.772 123.592 122.820 -0.001 0.000 1.930 127 A HA -0.095 4.225 4.320 0.000 0.000 0.217 127 A C 1.782 179.364 177.584 -0.003 0.000 1.175 127 A CA 1.834 53.870 52.037 -0.002 0.000 0.627 127 A CB -0.549 18.450 19.000 -0.001 0.000 0.815 127 A HN 0.712 nan 8.150 nan 0.000 0.443 128 E N 0.276 120.474 120.200 -0.004 0.000 2.253 128 E HA -0.239 4.111 4.350 0.000 0.000 0.202 128 E C 1.010 177.607 176.600 -0.005 0.000 1.014 128 E CA 1.079 57.476 56.400 -0.005 0.000 0.823 128 E CB -0.890 28.807 29.700 -0.005 0.000 0.736 128 E HN 0.386 nan 8.360 nan 0.000 0.478 129 R N 1.149 121.647 120.500 -0.004 0.000 2.191 129 R HA -0.215 4.125 4.340 0.000 0.000 0.177 129 R C -0.894 175.404 176.300 -0.004 0.000 0.541 129 R CA 0.731 56.829 56.100 -0.003 0.000 0.502 129 R CB -1.591 28.707 30.300 -0.003 0.000 1.643 129 R HN 0.399 nan 8.270 nan 0.000 0.542 130 A N 3.682 126.500 122.820 -0.004 0.000 2.527 130 A HA 0.583 4.903 4.320 0.000 0.000 0.313 130 A C 0.501 178.083 177.584 -0.004 0.000 1.410 130 A CA 0.088 52.122 52.037 -0.004 0.000 1.060 130 A CB 0.306 19.304 19.000 -0.004 0.000 1.137 130 A HN 0.806 nan 8.150 nan 0.000 0.542 131 A N 3.532 126.350 122.820 -0.004 0.000 2.922 131 A HA 0.375 4.695 4.320 0.000 0.000 0.298 131 A C 0.618 178.199 177.584 -0.004 0.000 1.588 131 A CA -0.345 51.690 52.037 -0.004 0.000 1.288 131 A CB -0.373 18.625 19.000 -0.004 0.000 1.130 131 A HN 0.708 nan 8.150 nan 0.000 0.557 132 K N 1.486 121.884 120.400 -0.003 0.000 2.811 132 K HA 0.050 4.370 4.320 0.000 0.000 0.217 132 K C 0.466 177.064 176.600 -0.003 0.000 1.115 132 K CA 0.068 56.353 56.287 -0.003 0.000 1.179 132 K CB 0.298 32.796 32.500 -0.003 0.000 0.994 132 K HN 0.891 nan 8.250 nan 0.000 0.464 133 E N 0.900 121.099 120.200 -0.003 0.000 2.357 133 E HA -0.094 4.256 4.350 0.000 0.000 0.194 133 E C -0.359 176.239 176.600 -0.003 0.000 1.177 133 E CA 0.389 56.787 56.400 -0.003 0.000 0.998 133 E CB 0.018 29.717 29.700 -0.002 0.000 1.106 133 E HN 0.025 nan 8.360 nan 0.000 0.470 134 E N 0.733 120.931 120.200 -0.003 0.000 3.352 134 E HA 0.438 4.788 4.350 0.000 0.000 0.254 134 E C -1.362 175.237 176.600 -0.003 0.000 1.229 134 E CA -0.262 56.136 56.400 -0.003 0.000 0.949 134 E CB 0.946 30.644 29.700 -0.003 0.000 1.373 134 E HN 0.395 nan 8.360 nan 0.000 0.392 135 A N 0.000 122.818 122.820 -0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 135 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486