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 2xux_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 AKEEAQK 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 0.885 119.586 118.700 0.002 0.000 2.135 2 N HA 0.043 4.783 4.740 -0.000 0.000 0.186 2 N C -0.018 175.494 175.510 0.002 0.000 1.027 2 N CA 0.776 53.827 53.050 0.002 0.000 0.849 2 N CB -0.250 38.238 38.487 0.002 0.000 1.002 2 N HN 0.272 nan 8.380 nan 0.000 0.425 3 R N 2.163 122.665 120.500 0.002 0.000 2.710 3 R HA 0.014 4.354 4.340 -0.000 0.000 0.301 3 R C 1.352 177.654 176.300 0.003 0.000 1.331 3 R CA -0.098 56.003 56.100 0.003 0.000 0.996 3 R CB -1.105 29.196 30.300 0.002 0.000 1.075 3 R HN 0.283 nan 8.270 nan 0.000 0.500 4 G N 2.150 110.953 108.800 0.004 0.000 2.513 4 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 4 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 4 G C 0.973 175.877 174.900 0.006 0.000 1.160 4 G CA 1.019 46.122 45.100 0.005 0.000 0.767 4 G HN 0.623 nan 8.290 nan 0.000 0.571 5 A N -0.285 122.539 122.820 0.007 0.000 3.188 5 A HA 0.493 4.813 4.320 -0.000 0.000 0.158 5 A C 2.016 179.603 177.584 0.005 0.000 1.832 5 A CA 0.720 52.762 52.037 0.008 0.000 1.046 5 A CB -0.785 18.221 19.000 0.009 0.000 1.770 5 A HN 0.816 nan 8.150 nan 0.000 0.817 6 L N -1.350 119.875 121.223 0.002 0.000 3.356 6 L HA -0.417 3.923 4.340 -0.000 0.000 0.188 6 L C 2.280 179.147 176.870 -0.005 0.000 4.317 6 L CA 2.467 57.305 54.840 -0.003 0.000 0.554 6 L CB -1.102 40.956 42.059 -0.002 0.000 3.420 6 L HN 0.712 nan 8.230 nan 0.000 0.457 7 I N -0.607 119.962 120.570 -0.002 0.000 2.161 7 I HA -0.471 3.699 4.170 -0.000 0.000 0.246 7 I C 2.494 178.610 176.117 -0.002 0.000 1.048 7 I CA 2.436 63.735 61.300 -0.001 0.000 1.314 7 I CB -0.590 37.411 38.000 0.002 0.000 1.014 7 I HN 0.492 nan 8.210 nan 0.000 0.418 8 K N 0.829 121.230 120.400 0.000 0.000 1.985 8 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 8 K C 2.040 178.632 176.600 -0.013 0.000 1.047 8 K CA 1.243 57.531 56.287 0.002 0.000 0.932 8 K CB -0.461 32.046 32.500 0.013 0.000 0.716 8 K HN 0.325 nan 8.250 nan 0.000 0.439 9 L N 1.600 122.813 121.223 -0.016 0.000 2.351 9 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 9 L C 2.336 179.163 176.870 -0.072 0.000 1.127 9 L CA 0.525 55.338 54.840 -0.045 0.000 0.786 9 L CB -0.754 41.291 42.059 -0.024 0.000 0.914 9 L HN 0.010 nan 8.230 nan 0.000 0.443 10 V N -0.231 119.658 119.914 -0.041 0.000 2.232 10 V HA -0.220 3.900 4.120 -0.000 0.000 0.239 10 V C 2.280 178.355 176.094 -0.030 0.000 1.040 10 V CA 1.655 63.935 62.300 -0.033 0.000 0.996 10 V CB -0.412 31.403 31.823 -0.014 0.000 0.638 10 V HN 0.308 nan 8.190 nan 0.000 0.453 11 E N 0.700 120.898 120.200 -0.003 0.000 2.301 11 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 11 E C 1.895 178.539 176.600 0.073 0.000 1.017 11 E CA 1.179 57.612 56.400 0.055 0.000 0.831 11 E CB -0.564 29.166 29.700 0.050 0.000 0.742 11 E HN 0.426 nan 8.360 nan 0.000 0.491 12 S N 0.790 116.424 115.700 -0.110 0.000 3.077 12 S HA -0.038 4.431 4.470 -0.000 0.000 0.244 12 S C 0.569 175.042 174.600 -0.211 0.000 1.013 12 S CA 0.103 58.056 58.200 -0.411 0.000 1.121 12 S CB -0.223 62.597 63.200 -0.634 0.000 0.847 12 S HN 0.106 nan 8.310 nan 0.000 0.514 13 R N 0.796 121.368 120.500 0.120 0.000 3.732 13 R HA 0.163 4.503 4.340 -0.000 0.000 0.258 13 R C -0.375 175.935 176.300 0.017 0.000 1.661 13 R CA 0.056 56.168 56.100 0.019 0.000 1.424 13 R CB -0.643 29.636 30.300 -0.035 0.000 1.308 13 R HN 0.485 nan 8.270 nan 0.000 0.634 14 Y N -1.047 119.141 120.300 -0.186 0.000 2.430 14 Y HA 0.040 4.590 4.550 -0.000 0.000 0.248 14 Y C 1.207 177.125 175.900 0.031 0.000 1.108 14 Y CA -1.156 56.914 58.100 -0.050 0.000 1.264 14 Y CB -0.200 38.286 38.460 0.044 0.000 1.172 14 Y HN -0.126 nan 8.280 nan 0.000 0.520 15 V N 0.579 120.529 119.914 0.061 0.000 2.902 15 V HA -0.091 4.029 4.120 -0.000 0.000 0.297 15 V C 0.837 177.093 176.094 0.270 0.000 1.230 15 V CA -0.759 61.678 62.300 0.228 0.000 1.344 15 V CB 0.462 32.331 31.823 0.077 0.000 0.889 15 V HN 0.173 nan 8.190 nan 0.000 0.515 16 R N 2.622 123.324 120.500 0.338 0.000 2.523 16 R HA 0.568 4.908 4.340 -0.000 0.000 0.223 16 R C 1.145 177.497 176.300 0.087 0.000 1.280 16 R CA 0.324 56.513 56.100 0.148 0.000 1.047 16 R CB 0.877 31.206 30.300 0.048 0.000 1.650 16 R HN 1.072 nan 8.270 nan 0.000 0.545 17 T N -1.834 112.749 114.554 0.048 0.000 3.231 17 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 17 T C 0.091 174.807 174.700 0.026 0.000 0.849 17 T CA 0.225 62.346 62.100 0.036 0.000 0.837 17 T CB -0.095 68.792 68.868 0.032 0.000 1.254 17 T HN 0.652 nan 8.240 nan 0.000 0.640 18 D N 1.671 122.086 120.400 0.025 0.000 2.342 18 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 18 D C 0.296 176.613 176.300 0.029 0.000 1.101 18 D CA -0.290 53.725 54.000 0.024 0.000 0.837 18 D CB -0.206 40.608 40.800 0.023 0.000 0.938 18 D HN 0.473 nan 8.370 nan 0.000 0.508 19 L N 1.531 122.771 121.223 0.029 0.000 2.281 19 L HA 0.317 4.657 4.340 -0.000 0.000 0.285 19 L C -2.038 174.877 176.870 0.075 0.000 1.074 19 L CA -1.837 53.034 54.840 0.051 0.000 0.817 19 L CB 0.732 42.813 42.059 0.038 0.000 1.168 19 L HN -0.293 nan 8.230 nan 0.000 0.434 20 P HA -0.001 nan 4.420 nan 0.000 0.263 20 P C -0.308 177.131 177.300 0.232 0.000 1.247 20 P CA -0.101 63.075 63.100 0.127 0.000 0.876 20 P CB 0.214 31.968 31.700 0.090 0.000 0.928 21 E N 3.960 124.216 120.200 0.094 0.000 2.415 21 E HA 0.222 4.572 4.350 -0.000 0.000 0.260 21 E C -0.630 175.997 176.600 0.044 0.000 1.016 21 E CA -0.023 56.364 56.400 -0.023 0.000 0.924 21 E CB -0.102 29.571 29.700 -0.044 0.000 0.961 21 E HN 0.344 nan 8.360 nan 0.000 0.459 22 F N 2.422 122.315 119.950 -0.094 0.000 2.668 22 F HA 0.627 5.154 4.527 -0.000 0.000 0.309 22 F C -1.206 174.529 175.800 -0.108 0.000 1.117 22 F CA -1.205 56.733 58.000 -0.103 0.000 0.951 22 F CB 1.054 39.971 39.000 -0.139 0.000 1.323 22 F HN 0.372 nan 8.300 nan 0.000 0.451 23 R N 0.056 120.587 120.500 0.050 0.000 2.817 23 R HA 0.551 4.890 4.340 -0.000 0.000 0.268 23 R C -2.895 173.475 176.300 0.116 0.000 1.027 23 R CA -1.982 54.107 56.100 -0.018 0.000 0.928 23 R CB 0.689 30.952 30.300 -0.062 0.000 1.228 23 R HN 0.341 nan 8.270 nan 0.000 0.469 24 P HA -0.272 nan 4.420 nan 0.000 0.097 24 P C 0.223 177.554 177.300 0.052 0.000 1.183 24 P CA 1.927 65.067 63.100 0.066 0.000 0.984 24 P CB -0.537 31.192 31.700 0.048 0.000 1.780 25 G N -1.231 107.602 108.800 0.055 0.000 2.548 25 G HA2 0.114 4.074 3.960 -0.000 0.000 0.221 25 G HA3 0.114 4.074 3.960 -0.000 0.000 0.221 25 G C -0.162 174.733 174.900 -0.008 0.000 1.796 25 G CA 0.394 45.510 45.100 0.026 0.000 0.889 25 G HN 0.327 nan 8.290 nan 0.000 0.599 26 D N -1.304 119.077 120.400 -0.031 0.000 2.205 26 D HA 0.254 4.893 4.640 -0.000 0.000 0.168 26 D C -1.137 175.085 176.300 -0.129 0.000 1.167 26 D CA -0.240 53.709 54.000 -0.085 0.000 0.834 26 D CB 1.000 41.753 40.800 -0.077 0.000 2.599 26 D HN 0.317 nan 8.370 nan 0.000 0.497 27 T N 0.850 115.281 114.554 -0.205 0.000 2.841 27 T HA 0.832 5.182 4.350 -0.000 0.000 0.276 27 T C -1.304 173.270 174.700 -0.210 0.000 1.003 27 T CA -0.406 61.540 62.100 -0.256 0.000 0.995 27 T CB 1.480 70.043 68.868 -0.508 0.000 1.260 27 T HN 0.199 nan 8.240 nan 0.000 0.581 28 V N 2.286 122.099 119.914 -0.168 0.000 2.822 28 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 28 V C -1.060 175.014 176.094 -0.034 0.000 1.267 28 V CA -0.757 61.474 62.300 -0.116 0.000 0.933 28 V CB 1.668 33.419 31.823 -0.120 0.000 1.082 28 V HN 0.898 nan 8.190 nan 0.000 0.465 29 R N 2.325 122.862 120.500 0.062 0.000 2.663 29 R HA 0.753 5.093 4.340 -0.000 0.000 0.267 29 R C -0.140 176.262 176.300 0.170 0.000 1.038 29 R CA 0.105 56.264 56.100 0.098 0.000 0.886 29 R CB 1.933 32.263 30.300 0.051 0.000 1.249 29 R HN 1.289 nan 8.270 nan 0.000 0.463 30 V N 0.432 120.410 119.914 0.105 0.000 3.067 30 V HA 0.018 4.138 4.120 -0.000 0.000 0.200 30 V C 0.115 176.254 176.094 0.075 0.000 2.054 30 V CA 1.103 63.452 62.300 0.082 0.000 1.689 30 V CB -0.541 31.317 31.823 0.060 0.000 1.126 30 V HN 1.222 nan 8.190 nan 0.000 0.511 31 S N 0.270 115.997 115.700 0.045 0.000 2.873 31 S HA 0.776 5.246 4.470 -0.000 0.000 0.303 31 S C -0.182 174.520 174.600 0.171 0.000 1.222 31 S CA -0.174 58.032 58.200 0.011 0.000 0.923 31 S CB 1.162 64.138 63.200 -0.374 0.000 1.286 31 S HN 1.665 nan 8.310 nan 0.000 0.571 32 Y N -0.400 119.874 120.300 -0.044 0.000 2.917 32 Y HA 0.721 5.271 4.550 -0.000 0.000 0.177 32 Y C -0.277 175.614 175.900 -0.016 0.000 0.935 32 Y CA -0.501 57.580 58.100 -0.032 0.000 1.653 32 Y CB -1.059 37.373 38.460 -0.045 0.000 1.223 32 Y HN 0.613 nan 8.280 nan 0.000 0.443 33 K N 0.406 120.799 120.400 -0.012 0.000 6.399 33 K HA -0.058 4.262 4.320 -0.000 0.000 0.786 33 K C -1.576 175.044 176.600 0.033 0.000 1.948 33 K CA 0.437 56.699 56.287 -0.043 0.000 1.668 33 K CB -1.549 30.888 32.500 -0.105 0.000 2.091 33 K HN 0.353 nan 8.250 nan 0.000 0.304 34 V N 4.505 124.451 119.914 0.052 0.000 2.270 34 V HA 0.278 4.397 4.120 -0.000 0.000 0.263 34 V C 0.696 176.804 176.094 0.024 0.000 1.066 34 V CA -0.106 62.221 62.300 0.046 0.000 0.857 34 V CB 0.500 32.358 31.823 0.058 0.000 1.099 34 V HN 0.621 nan 8.190 nan 0.000 0.476 35 K N 2.413 122.822 120.400 0.015 0.000 2.466 35 K HA 0.604 4.924 4.320 -0.000 0.000 0.260 35 K C 0.272 176.878 176.600 0.010 0.000 1.011 35 K CA -0.736 55.556 56.287 0.009 0.000 0.871 35 K CB 1.922 34.423 32.500 0.002 0.000 1.404 35 K HN 0.253 nan 8.250 nan 0.000 0.450 36 E N -0.139 120.066 120.200 0.007 0.000 2.722 36 E HA -0.270 4.080 4.350 -0.000 0.000 0.265 36 E C 0.476 177.081 176.600 0.008 0.000 1.081 36 E CA 0.966 57.370 56.400 0.007 0.000 0.781 36 E CB -1.719 27.985 29.700 0.006 0.000 1.372 36 E HN 1.218 nan 8.360 nan 0.000 0.423 37 G N 0.047 108.853 108.800 0.010 0.000 2.168 37 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 37 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 37 G C -0.112 174.796 174.900 0.013 0.000 0.997 37 G CA 0.872 45.979 45.100 0.011 0.000 0.708 37 G HN 0.842 nan 8.290 nan 0.000 0.520 38 N N -2.133 116.576 118.700 0.015 0.000 2.321 38 N HA 0.662 5.402 4.740 -0.000 0.000 0.290 38 N C -0.059 175.465 175.510 0.024 0.000 1.212 38 N CA -1.461 51.600 53.050 0.017 0.000 0.767 38 N CB 1.046 39.542 38.487 0.014 0.000 1.494 38 N HN 0.076 nan 8.380 nan 0.000 0.479 39 R N 0.628 121.144 120.500 0.027 0.000 3.760 39 R HA 0.228 4.568 4.340 -0.000 0.000 0.310 39 R C -0.284 176.039 176.300 0.039 0.000 1.414 39 R CA -0.393 55.730 56.100 0.040 0.000 1.410 39 R CB 0.303 30.628 30.300 0.041 0.000 1.459 39 R HN 0.697 nan 8.270 nan 0.000 0.663 40 T N -2.700 111.871 114.554 0.030 0.000 2.718 40 T HA 0.444 4.794 4.350 -0.000 0.000 0.267 40 T C -0.122 174.590 174.700 0.020 0.000 0.957 40 T CA -1.034 61.082 62.100 0.026 0.000 1.025 40 T CB 1.344 70.223 68.868 0.019 0.000 1.355 40 T HN 0.351 nan 8.240 nan 0.000 0.572 41 R N 0.356 120.865 120.500 0.015 0.000 1.430 41 R HA -0.148 4.192 4.340 -0.000 0.000 0.404 41 R C -1.133 175.168 176.300 0.002 0.000 1.314 41 R CA 0.382 56.486 56.100 0.007 0.000 1.171 41 R CB -1.398 28.903 30.300 0.003 0.000 3.410 41 R HN 0.855 nan 8.270 nan 0.000 0.488 42 I N 1.440 122.012 120.570 0.003 0.000 2.378 42 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 42 I C -0.149 175.962 176.117 -0.011 0.000 0.992 42 I CA -0.644 60.655 61.300 -0.002 0.000 1.154 42 I CB 1.812 39.823 38.000 0.018 0.000 1.315 42 I HN 0.545 nan 8.210 nan 0.000 0.448 43 Q N 4.519 124.296 119.800 -0.039 0.000 2.271 43 Q HA 0.369 4.709 4.340 -0.000 0.000 0.258 43 Q C -1.075 174.935 176.000 0.016 0.000 0.936 43 Q CA -0.544 55.246 55.803 -0.021 0.000 0.909 43 Q CB 1.700 30.401 28.738 -0.062 0.000 1.253 43 Q HN 0.804 nan 8.270 nan 0.000 0.440 44 D N 1.689 122.123 120.400 0.057 0.000 2.414 44 D HA 0.306 4.946 4.640 -0.000 0.000 0.259 44 D C -1.171 175.269 176.300 0.234 0.000 1.269 44 D CA 0.248 54.313 54.000 0.108 0.000 1.028 44 D CB 0.528 41.367 40.800 0.064 0.000 1.093 44 D HN 0.425 nan 8.370 nan 0.000 0.545 45 F N 0.618 120.594 119.950 0.043 0.000 3.483 45 F HA 0.174 4.700 4.527 -0.000 0.000 0.402 45 F C -1.198 174.617 175.800 0.025 0.000 1.202 45 F CA -0.797 57.232 58.000 0.048 0.000 1.337 45 F CB 0.630 39.704 39.000 0.123 0.000 2.157 45 F HN 0.182 nan 8.300 nan 0.000 0.723 46 E N 3.094 123.157 120.200 -0.228 0.000 2.166 46 E HA 0.575 4.925 4.350 -0.000 0.000 0.279 46 E C 0.127 176.400 176.600 -0.545 0.000 1.095 46 E CA 0.246 56.464 56.400 -0.303 0.000 0.888 46 E CB 0.454 30.047 29.700 -0.178 0.000 1.041 46 E HN 0.818 nan 8.360 nan 0.000 0.414 47 G N 3.170 111.647 108.800 -0.539 0.000 2.608 47 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 47 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 47 G C -1.336 173.381 174.900 -0.304 0.000 1.425 47 G CA -0.940 43.850 45.100 -0.515 0.000 0.787 47 G HN 0.397 nan 8.290 nan 0.000 0.484 48 I N 0.302 120.740 120.570 -0.220 0.000 2.581 48 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 48 I C 0.678 176.737 176.117 -0.096 0.000 1.047 48 I CA -0.742 60.476 61.300 -0.137 0.000 1.374 48 I CB 1.709 39.643 38.000 -0.110 0.000 1.423 48 I HN 0.303 nan 8.210 nan 0.000 0.549 49 V N 6.731 126.614 119.914 -0.052 0.000 2.370 49 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 49 V C 0.341 176.447 176.094 0.019 0.000 1.029 49 V CA 0.021 62.334 62.300 0.022 0.000 0.870 49 V CB 0.913 32.774 31.823 0.063 0.000 0.984 49 V HN 0.652 nan 8.190 nan 0.000 0.451 50 I N 5.505 126.071 120.570 -0.007 0.000 3.526 50 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 50 I C 1.107 177.136 176.117 -0.147 0.000 1.229 50 I CA 0.715 61.959 61.300 -0.093 0.000 1.408 50 I CB -0.204 37.688 38.000 -0.181 0.000 1.127 50 I HN 0.743 nan 8.210 nan 0.000 0.439 51 R N 1.157 121.622 120.500 -0.057 0.000 2.626 51 R HA 0.592 4.932 4.340 -0.000 0.000 0.274 51 R C -1.833 174.539 176.300 0.120 0.000 1.031 51 R CA -0.509 55.562 56.100 -0.047 0.000 0.898 51 R CB 1.713 31.919 30.300 -0.157 0.000 1.222 51 R HN -0.001 nan 8.270 nan 0.000 0.455 52 I N 4.340 124.972 120.570 0.103 0.000 2.495 52 I HA 0.358 4.528 4.170 -0.000 0.000 0.277 52 I C -0.131 176.051 176.117 0.108 0.000 1.045 52 I CA -0.641 60.747 61.300 0.148 0.000 1.135 52 I CB 1.591 39.630 38.000 0.064 0.000 1.241 52 I HN 0.397 nan 8.210 nan 0.000 0.469 53 R N 6.501 127.073 120.500 0.120 0.000 2.205 53 R HA 0.417 4.757 4.340 -0.000 0.000 0.342 53 R C -0.302 176.047 176.300 0.081 0.000 1.058 53 R CA -0.536 55.616 56.100 0.088 0.000 0.904 53 R CB 0.689 31.035 30.300 0.077 0.000 1.089 53 R HN 0.583 nan 8.270 nan 0.000 0.471 54 R N 2.291 122.831 120.500 0.066 0.000 2.459 54 R HA 0.136 4.476 4.340 -0.000 0.000 0.281 54 R C 0.326 176.657 176.300 0.051 0.000 1.050 54 R CA -0.269 55.867 56.100 0.061 0.000 1.055 54 R CB 0.707 31.036 30.300 0.048 0.000 1.045 54 R HN 0.602 nan 8.270 nan 0.000 0.495 55 N N -0.122 118.612 118.700 0.057 0.000 2.425 55 N HA 0.060 4.800 4.740 -0.000 0.000 0.237 55 N C 0.134 175.688 175.510 0.074 0.000 1.406 55 N CA 0.689 53.769 53.050 0.050 0.000 1.198 55 N CB 0.490 38.995 38.487 0.031 0.000 1.331 55 N HN 0.821 nan 8.380 nan 0.000 0.550 56 G N 0.861 109.716 108.800 0.092 0.000 2.779 56 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.284 56 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.284 56 G C 0.114 175.142 174.900 0.213 0.000 1.326 56 G CA 0.199 45.375 45.100 0.126 0.000 0.983 56 G HN 0.321 nan 8.290 nan 0.000 0.555 57 F N 4.106 124.053 119.950 -0.006 0.000 2.266 57 F HA 0.377 4.904 4.527 0.000 0.000 0.287 57 F C 1.790 177.566 175.800 -0.040 0.000 1.255 57 F CA -0.138 57.823 58.000 -0.064 0.000 1.201 57 F CB -0.565 38.365 39.000 -0.116 0.000 1.450 57 F HN 1.054 nan 8.300 nan 0.000 0.510 58 N N 0.558 118.792 118.700 -0.778 0.000 2.782 58 N HA -0.245 4.495 4.740 -0.000 0.000 0.274 58 N C -0.936 174.479 175.510 -0.159 0.000 0.962 58 N CA 0.447 53.162 53.050 -0.558 0.000 0.848 58 N CB -1.701 36.451 38.487 -0.558 0.000 0.923 58 N HN 0.647 nan 8.380 nan 0.000 0.575 59 T N -2.051 112.495 114.554 -0.014 0.000 2.823 59 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 59 T C 0.542 175.314 174.700 0.120 0.000 0.998 59 T CA -0.222 61.920 62.100 0.071 0.000 0.994 59 T CB 2.153 71.095 68.868 0.122 0.000 0.960 59 T HN 0.360 nan 8.240 nan 0.000 0.448 60 T N 0.215 114.833 114.554 0.106 0.000 2.864 60 T HA 0.876 5.226 4.350 -0.000 0.000 0.276 60 T C -0.542 174.314 174.700 0.260 0.000 1.006 60 T CA -0.865 61.303 62.100 0.112 0.000 0.970 60 T CB 1.038 69.906 68.868 -0.001 0.000 1.420 60 T HN 1.124 nan 8.240 nan 0.000 0.601 61 F N -1.767 118.270 119.950 0.145 0.000 2.741 61 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 61 F C -0.949 174.900 175.800 0.083 0.000 1.149 61 F CA -0.769 57.313 58.000 0.137 0.000 0.930 61 F CB 1.222 40.368 39.000 0.245 0.000 1.312 61 F HN 0.964 nan 8.300 nan 0.000 0.450 62 T N -0.161 114.553 114.554 0.265 0.000 2.906 62 T HA 0.828 5.178 4.350 -0.000 0.000 0.295 62 T C -1.858 172.918 174.700 0.127 0.000 1.061 62 T CA -0.761 61.365 62.100 0.044 0.000 1.000 62 T CB 1.668 70.521 68.868 -0.024 0.000 1.103 62 T HN 0.942 nan 8.240 nan 0.000 0.486 63 V N 2.447 122.396 119.914 0.058 0.000 2.577 63 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 63 V C -0.072 176.076 176.094 0.091 0.000 1.042 63 V CA -1.009 61.338 62.300 0.078 0.000 0.872 63 V CB 1.731 33.620 31.823 0.108 0.000 0.998 63 V HN 1.045 nan 8.190 nan 0.000 0.423 64 R N 3.483 123.965 120.500 -0.030 0.000 2.346 64 R HA 0.722 5.062 4.340 -0.000 0.000 0.311 64 R C -0.826 175.410 176.300 -0.106 0.000 0.983 64 R CA -0.622 55.472 56.100 -0.009 0.000 0.880 64 R CB 1.203 31.482 30.300 -0.036 0.000 1.100 64 R HN 0.632 nan 8.270 nan 0.000 0.453 65 K N 2.992 123.384 120.400 -0.013 0.000 2.464 65 K HA 0.295 4.615 4.320 -0.000 0.000 0.253 65 K C -1.780 174.826 176.600 0.010 0.000 0.933 65 K CA -0.708 55.525 56.287 -0.090 0.000 0.801 65 K CB 2.162 34.546 32.500 -0.193 0.000 1.271 65 K HN 0.320 nan 8.250 nan 0.000 0.430 66 V N 3.339 123.232 119.914 -0.036 0.000 2.334 66 V HA 0.380 4.500 4.120 -0.000 0.000 0.267 66 V C -0.516 175.558 176.094 -0.034 0.000 1.040 66 V CA -0.555 61.735 62.300 -0.018 0.000 0.866 66 V CB 0.886 32.686 31.823 -0.039 0.000 1.019 66 V HN 0.734 nan 8.190 nan 0.000 0.468 67 S N 4.623 120.328 115.700 0.009 0.000 2.438 67 S HA 0.689 5.159 4.470 -0.000 0.000 0.316 67 S C -0.379 174.258 174.600 0.061 0.000 1.084 67 S CA -0.403 57.772 58.200 -0.043 0.000 1.107 67 S CB 0.376 63.612 63.200 0.059 0.000 0.981 67 S HN 0.664 nan 8.310 nan 0.000 0.466 68 Y N 1.220 121.527 120.300 0.012 0.000 2.903 68 Y HA -0.397 4.153 4.550 -0.000 0.000 0.466 68 Y C 1.972 177.875 175.900 0.005 0.000 1.201 68 Y CA 1.346 59.450 58.100 0.006 0.000 2.493 68 Y CB -1.503 36.962 38.460 0.008 0.000 1.237 68 Y HN 0.652 nan 8.280 nan 0.000 0.633 69 G N 0.100 109.031 108.800 0.218 0.000 2.421 69 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 69 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 69 G C 0.360 175.307 174.900 0.079 0.000 1.171 69 G CA 1.341 46.504 45.100 0.106 0.000 0.775 69 G HN 0.499 nan 8.290 nan 0.000 0.543 70 V N 0.579 120.547 119.914 0.090 0.000 3.051 70 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 70 V C 0.914 177.043 176.094 0.058 0.000 1.083 70 V CA -0.138 62.201 62.300 0.064 0.000 1.104 70 V CB 1.192 33.052 31.823 0.061 0.000 1.027 70 V HN 0.288 nan 8.190 nan 0.000 0.483 71 G N 1.559 110.385 108.800 0.044 0.000 2.422 71 G HA2 0.578 4.538 3.960 -0.000 0.000 0.317 71 G HA3 0.578 4.538 3.960 -0.000 0.000 0.317 71 G C -0.991 173.941 174.900 0.055 0.000 1.210 71 G CA -0.318 44.805 45.100 0.039 0.000 0.930 71 G HN 0.537 nan 8.290 nan 0.000 0.468 72 V N 2.294 122.262 119.914 0.091 0.000 2.547 72 V HA 0.480 4.600 4.120 -0.000 0.000 0.299 72 V C -0.106 176.079 176.094 0.151 0.000 1.040 72 V CA -0.778 61.583 62.300 0.102 0.000 0.913 72 V CB 1.888 33.776 31.823 0.110 0.000 0.992 72 V HN 0.767 nan 8.190 nan 0.000 0.449 73 E N 3.428 123.666 120.200 0.063 0.000 2.210 73 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 73 E C -1.003 175.542 176.600 -0.091 0.000 0.883 73 E CA -0.901 55.527 56.400 0.046 0.000 0.761 73 E CB 2.201 31.913 29.700 0.019 0.000 1.156 73 E HN 0.371 nan 8.360 nan 0.000 0.412 74 R N 2.616 123.029 120.500 -0.146 0.000 2.480 74 R HA 0.449 4.789 4.340 -0.000 0.000 0.306 74 R C -0.920 175.037 176.300 -0.572 0.000 0.958 74 R CA -0.980 54.822 56.100 -0.496 0.000 0.861 74 R CB 1.141 30.843 30.300 -0.996 0.000 1.171 74 R HN 0.451 nan 8.270 nan 0.000 0.445 75 I N 4.387 124.694 120.570 -0.438 0.000 2.339 75 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 75 I C -0.676 175.343 176.117 -0.163 0.000 0.994 75 I CA -0.164 60.957 61.300 -0.298 0.000 1.191 75 I CB 0.730 38.660 38.000 -0.117 0.000 1.343 75 I HN 0.260 nan 8.210 nan 0.000 0.458 76 F N 7.174 126.818 119.950 -0.510 0.000 2.532 76 F HA 0.477 5.004 4.527 -0.000 0.000 0.321 76 F C -1.750 173.764 175.800 -0.478 0.000 1.089 76 F CA -2.737 54.929 58.000 -0.556 0.000 0.926 76 F CB 1.483 40.015 39.000 -0.780 0.000 1.168 76 F HN 0.310 nan 8.300 nan 0.000 0.459 77 P HA 0.050 nan 4.420 nan 0.000 0.242 77 P C 1.069 178.470 177.300 0.169 0.000 1.197 77 P CA 0.779 63.883 63.100 0.006 0.000 0.765 77 P CB 0.407 32.078 31.700 -0.048 0.000 0.936 78 L N -3.755 117.600 121.223 0.219 0.000 5.081 78 L HA -0.274 4.066 4.340 -0.000 0.000 0.423 78 L C -0.753 176.106 176.870 -0.017 0.000 1.019 78 L CA 1.030 56.078 54.840 0.347 0.000 1.223 78 L CB -1.248 41.056 42.059 0.408 0.000 1.940 78 L HN 0.280 nan 8.230 nan 0.000 0.675 79 H N -2.877 116.251 119.070 0.097 0.000 2.960 79 H HA 0.628 5.184 4.556 -0.000 0.000 0.323 79 H C 0.451 175.770 175.328 -0.015 0.000 1.326 79 H CA 0.448 56.549 56.048 0.088 0.000 1.124 79 H CB 1.492 31.355 29.762 0.168 0.000 1.853 79 H HN 0.022 nan 8.280 nan 0.000 0.536 80 S N -0.128 115.666 115.700 0.158 0.000 4.158 80 S HA -0.146 4.324 4.470 -0.000 0.000 0.314 80 S C -1.842 172.721 174.600 -0.062 0.000 1.865 80 S CA 0.807 59.028 58.200 0.035 0.000 4.249 80 S CB -1.924 61.261 63.200 -0.024 0.000 0.203 80 S HN 0.779 nan 8.310 nan 0.000 0.454 81 P HA 0.545 nan 4.420 nan 0.000 0.228 81 P C -1.356 175.883 177.300 -0.102 0.000 1.873 81 P CA -0.048 62.914 63.100 -0.229 0.000 1.033 81 P CB -0.239 31.139 31.700 -0.537 0.000 1.707 82 L N 1.020 122.217 121.223 -0.043 0.000 2.316 82 L HA 0.367 4.707 4.340 -0.000 0.000 0.280 82 L C 1.974 178.866 176.870 0.037 0.000 1.006 82 L CA -0.628 54.223 54.840 0.019 0.000 0.836 82 L CB 1.041 43.093 42.059 -0.011 0.000 1.221 82 L HN -0.065 nan 8.230 nan 0.000 0.418 83 I N 1.031 121.632 120.570 0.053 0.000 2.052 83 I HA -0.202 3.968 4.170 -0.000 0.000 0.235 83 I C 0.914 177.052 176.117 0.035 0.000 1.046 83 I CA 1.202 62.526 61.300 0.041 0.000 1.308 83 I CB -0.129 37.895 38.000 0.039 0.000 1.031 83 I HN 0.774 nan 8.210 nan 0.000 0.395 84 Q N 0.623 120.445 119.800 0.037 0.000 2.962 84 Q HA 0.549 4.889 4.340 -0.000 0.000 0.282 84 Q C -0.721 175.302 176.000 0.037 0.000 1.058 84 Q CA -1.074 54.748 55.803 0.032 0.000 0.854 84 Q CB 1.726 30.478 28.738 0.023 0.000 1.441 84 Q HN 0.258 nan 8.270 nan 0.000 0.497 85 K N 0.406 120.821 120.400 0.025 0.000 3.360 85 K HA 0.329 4.649 4.320 -0.000 0.000 0.179 85 K C -0.661 175.919 176.600 -0.034 0.000 1.034 85 K CA -0.168 56.124 56.287 0.009 0.000 0.938 85 K CB 0.832 33.343 32.500 0.020 0.000 0.696 85 K HN 0.645 nan 8.250 nan 0.000 0.437 86 I N 3.005 123.563 120.570 -0.020 0.000 3.017 86 I HA -0.174 3.996 4.170 -0.000 0.000 0.310 86 I C -0.035 176.045 176.117 -0.063 0.000 1.220 86 I CA 0.876 62.157 61.300 -0.031 0.000 1.450 86 I CB 0.419 38.408 38.000 -0.018 0.000 1.317 86 I HN 0.351 nan 8.210 nan 0.000 0.570 87 D N 6.970 127.331 120.400 -0.065 0.000 2.272 87 D HA 0.276 4.916 4.640 -0.000 0.000 0.247 87 D C 0.402 176.663 176.300 -0.066 0.000 0.990 87 D CA -0.573 53.373 54.000 -0.090 0.000 0.931 87 D CB 1.662 42.400 40.800 -0.103 0.000 1.195 87 D HN 0.189 nan 8.370 nan 0.000 0.477 88 I N -0.152 120.372 120.570 -0.077 0.000 4.236 88 I HA 0.041 4.211 4.170 -0.000 0.000 0.224 88 I C 0.839 176.929 176.117 -0.045 0.000 0.995 88 I CA -0.008 61.257 61.300 -0.059 0.000 1.505 88 I CB -0.899 37.059 38.000 -0.070 0.000 1.378 88 I HN 0.224 nan 8.210 nan 0.000 0.438 89 V N 1.732 121.619 119.914 -0.045 0.000 2.293 89 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 89 V C 0.853 176.932 176.094 -0.024 0.000 1.021 89 V CA -0.425 61.857 62.300 -0.030 0.000 0.815 89 V CB 0.662 32.469 31.823 -0.027 0.000 1.025 89 V HN 0.423 nan 8.190 nan 0.000 0.448 90 Q N 2.882 122.675 119.800 -0.011 0.000 2.615 90 Q HA -0.109 4.231 4.340 -0.000 0.000 0.220 90 Q C 1.835 177.839 176.000 0.008 0.000 0.981 90 Q CA 0.524 56.331 55.803 0.006 0.000 0.939 90 Q CB -0.154 28.596 28.738 0.021 0.000 0.982 90 Q HN 0.669 nan 8.270 nan 0.000 0.550 91 R N -0.738 119.761 120.500 -0.001 0.000 2.313 91 R HA -0.374 3.965 4.340 -0.000 0.000 0.210 91 R C 1.658 177.965 176.300 0.012 0.000 1.096 91 R CA 1.691 57.792 56.100 0.003 0.000 0.681 91 R CB -1.580 28.718 30.300 -0.004 0.000 0.918 91 R HN 0.545 nan 8.270 nan 0.000 0.333 92 G N -0.338 108.472 108.800 0.017 0.000 2.793 92 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.334 92 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.334 92 G C 0.399 175.318 174.900 0.032 0.000 1.186 92 G CA 0.838 45.955 45.100 0.028 0.000 0.960 92 G HN 0.443 nan 8.290 nan 0.000 0.562 93 R N -0.292 120.224 120.500 0.026 0.000 4.000 93 R HA -0.158 4.182 4.340 -0.000 0.000 0.348 93 R C 1.144 177.464 176.300 0.034 0.000 1.204 93 R CA 2.082 58.197 56.100 0.025 0.000 0.987 93 R CB -2.364 27.950 30.300 0.024 0.000 1.446 93 R HN 2.173 nan 8.270 nan 0.000 0.555 94 A N 1.572 124.418 122.820 0.043 0.000 2.537 94 A HA 0.099 4.419 4.320 -0.000 0.000 0.260 94 A C 1.286 178.885 177.584 0.026 0.000 1.082 94 A CA 0.205 52.274 52.037 0.054 0.000 0.765 94 A CB 0.171 19.209 19.000 0.063 0.000 1.019 94 A HN 0.154 nan 8.150 nan 0.000 0.507 95 R N 1.178 121.683 120.500 0.009 0.000 2.319 95 R HA 0.021 4.361 4.340 -0.000 0.000 0.204 95 R C 0.546 176.835 176.300 -0.018 0.000 0.954 95 R CA 0.610 56.703 56.100 -0.012 0.000 1.066 95 R CB -0.683 29.599 30.300 -0.029 0.000 0.991 95 R HN 0.924 nan 8.270 nan 0.000 0.486 96 R N -3.846 116.650 120.500 -0.006 0.000 2.752 96 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 96 R C 0.193 176.508 176.300 0.024 0.000 1.026 96 R CA -0.205 55.895 56.100 -0.000 0.000 0.901 96 R CB 0.439 30.726 30.300 -0.022 0.000 1.243 96 R HN -0.204 nan 8.270 nan 0.000 0.463 97 A N 1.571 124.409 122.820 0.031 0.000 1.848 97 A HA -0.030 4.290 4.320 -0.000 0.000 0.211 97 A C 0.195 177.814 177.584 0.059 0.000 1.225 97 A CA 1.293 53.355 52.037 0.042 0.000 0.637 97 A CB -0.595 18.433 19.000 0.047 0.000 0.867 97 A HN 0.535 nan 8.150 nan 0.000 0.463 98 K N -0.238 120.220 120.400 0.097 0.000 2.205 98 K HA 0.507 4.827 4.320 -0.000 0.000 0.279 98 K C -1.169 175.527 176.600 0.160 0.000 1.027 98 K CA 0.007 56.361 56.287 0.112 0.000 0.932 98 K CB 0.986 33.669 32.500 0.305 0.000 1.032 98 K HN 0.414 nan 8.250 nan 0.000 0.466 99 L N 1.226 122.485 121.223 0.059 0.000 2.470 99 L HA 0.401 4.741 4.340 -0.000 0.000 0.253 99 L C -0.666 176.327 176.870 0.206 0.000 1.163 99 L CA -0.398 54.591 54.840 0.249 0.000 0.932 99 L CB 0.363 42.600 42.059 0.297 0.000 1.213 99 L HN 0.479 nan 8.230 nan 0.000 0.485 100 Y N 0.489 120.916 120.300 0.212 0.000 2.519 100 Y HA 0.032 4.582 4.550 0.000 0.000 0.287 100 Y C 2.035 178.017 175.900 0.136 0.000 1.128 100 Y CA 0.205 58.387 58.100 0.137 0.000 1.282 100 Y CB -0.632 37.888 38.460 0.100 0.000 1.027 100 Y HN 0.678 nan 8.280 nan 0.000 0.551 101 F N 1.210 121.269 119.950 0.183 0.000 2.346 101 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 101 F C 1.616 177.456 175.800 0.067 0.000 1.070 101 F CA 0.390 58.451 58.000 0.101 0.000 1.407 101 F CB -1.662 37.382 39.000 0.073 0.000 1.072 101 F HN 0.157 nan 8.300 nan 0.000 0.543 102 I N -1.338 118.794 120.570 -0.730 0.000 2.614 102 I HA -0.060 4.110 4.170 -0.000 0.000 0.258 102 I C 2.408 178.373 176.117 -0.253 0.000 1.189 102 I CA 0.598 61.509 61.300 -0.649 0.000 1.462 102 I CB -0.716 36.980 38.000 -0.506 0.000 1.092 102 I HN 0.021 nan 8.210 nan 0.000 0.442 103 R N 1.744 122.181 120.500 -0.105 0.000 2.325 103 R HA -0.175 4.165 4.340 -0.000 0.000 0.208 103 R C 2.078 178.358 176.300 -0.032 0.000 1.043 103 R CA 2.281 58.365 56.100 -0.027 0.000 0.829 103 R CB -0.660 29.671 30.300 0.052 0.000 0.763 103 R HN 0.429 nan 8.270 nan 0.000 0.446 104 N N 0.927 119.628 118.700 0.002 0.000 2.005 104 N HA -0.186 4.554 4.740 -0.000 0.000 0.194 104 N C 0.655 176.158 175.510 -0.011 0.000 1.088 104 N CA 1.126 54.180 53.050 0.006 0.000 0.889 104 N CB -0.939 37.565 38.487 0.028 0.000 1.069 104 N HN 0.137 nan 8.380 nan 0.000 0.444 105 L N 1.733 122.955 121.223 -0.002 0.000 2.774 105 L HA 0.005 4.345 4.340 -0.000 0.000 0.279 105 L C 0.314 177.151 176.870 -0.054 0.000 1.137 105 L CA -0.081 54.754 54.840 -0.009 0.000 1.021 105 L CB -0.580 41.495 42.059 0.026 0.000 1.366 105 L HN 0.296 nan 8.230 nan 0.000 0.471 106 S N 1.094 116.763 115.700 -0.050 0.000 2.564 106 S HA 0.865 5.335 4.470 -0.000 0.000 0.274 106 S C -0.626 173.947 174.600 -0.045 0.000 1.124 106 S CA -0.312 57.845 58.200 -0.072 0.000 0.869 106 S CB 3.180 66.328 63.200 -0.087 0.000 1.105 106 S HN 0.672 nan 8.310 nan 0.000 0.472 107 D N 2.342 122.713 120.400 -0.048 0.000 3.496 107 D HA -0.115 4.525 4.640 -0.000 0.000 0.085 107 D C 1.008 177.289 176.300 -0.032 0.000 1.629 107 D CA 0.331 54.311 54.000 -0.034 0.000 0.603 107 D CB -0.799 39.989 40.800 -0.021 0.000 3.216 107 D HN 0.629 nan 8.370 nan 0.000 0.220 108 R N 0.869 121.356 120.500 -0.022 0.000 2.167 108 R HA 0.402 4.742 4.340 -0.000 0.000 0.201 108 R C 2.015 178.307 176.300 -0.013 0.000 1.024 108 R CA 0.653 56.743 56.100 -0.017 0.000 1.053 108 R CB -0.212 30.082 30.300 -0.010 0.000 0.987 108 R HN 0.197 nan 8.270 nan 0.000 0.493 109 E N 1.073 121.268 120.200 -0.008 0.000 2.209 109 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 109 E C 1.738 178.339 176.600 0.001 0.000 0.993 109 E CA 0.841 57.244 56.400 0.006 0.000 0.819 109 E CB 0.013 29.723 29.700 0.017 0.000 0.745 109 E HN 0.261 nan 8.360 nan 0.000 0.477 110 I N 1.496 122.047 120.570 -0.031 0.000 2.113 110 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 110 I C 2.209 178.305 176.117 -0.036 0.000 1.064 110 I CA 1.712 62.971 61.300 -0.068 0.000 1.320 110 I CB -0.704 37.236 38.000 -0.100 0.000 1.028 110 I HN 0.194 nan 8.210 nan 0.000 0.406 111 R N 1.110 121.593 120.500 -0.028 0.000 2.363 111 R HA 0.018 4.358 4.340 -0.000 0.000 0.236 111 R C 1.681 177.981 176.300 -0.001 0.000 0.966 111 R CA 0.230 56.319 56.100 -0.018 0.000 1.100 111 R CB -0.310 29.974 30.300 -0.026 0.000 1.125 111 R HN 0.404 nan 8.270 nan 0.000 0.514 112 R N -0.270 120.237 120.500 0.011 0.000 2.469 112 R HA 0.237 4.577 4.340 -0.000 0.000 0.250 112 R C 0.961 177.283 176.300 0.036 0.000 0.909 112 R CA -0.363 55.748 56.100 0.019 0.000 1.050 112 R CB 0.430 30.740 30.300 0.017 0.000 1.256 112 R HN -0.032 nan 8.270 nan 0.000 0.550 113 K N 0.459 120.892 120.400 0.054 0.000 2.365 113 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 113 K C 0.253 176.911 176.600 0.097 0.000 1.079 113 K CA 0.233 56.577 56.287 0.095 0.000 0.979 113 K CB 0.752 33.358 32.500 0.177 0.000 0.929 113 K HN 0.150 nan 8.250 nan 0.000 0.523 114 L N 3.524 124.790 121.223 0.072 0.000 2.599 114 L HA 0.280 4.620 4.340 -0.000 0.000 0.241 114 L C -0.121 176.767 176.870 0.029 0.000 1.207 114 L CA -0.361 54.515 54.840 0.061 0.000 0.987 114 L CB 0.411 42.500 42.059 0.049 0.000 1.318 114 L HN -0.063 nan 8.230 nan 0.000 0.458 115 R N 0.758 121.274 120.500 0.026 0.000 2.531 115 R HA 0.585 4.925 4.340 -0.000 0.000 0.260 115 R C 0.425 176.731 176.300 0.010 0.000 1.144 115 R CA -0.518 55.590 56.100 0.013 0.000 1.171 115 R CB 0.626 30.934 30.300 0.013 0.000 1.199 115 R HN 0.352 nan 8.270 nan 0.000 0.594 116 A N 0.586 123.409 122.820 0.004 0.000 2.492 116 A HA -0.027 4.293 4.320 -0.000 0.000 0.236 116 A C 0.019 177.606 177.584 0.005 0.000 1.078 116 A CA 0.247 52.285 52.037 0.002 0.000 0.773 116 A CB -0.043 18.956 19.000 -0.002 0.000 1.023 116 A HN 0.634 nan 8.150 nan 0.000 0.504 117 D N -0.050 120.353 120.400 0.005 0.000 2.517 117 D HA 0.253 4.893 4.640 -0.000 0.000 0.301 117 D C 1.231 177.534 176.300 0.004 0.000 1.202 117 D CA -0.369 53.635 54.000 0.006 0.000 0.910 117 D CB -0.067 40.738 40.800 0.009 0.000 1.021 117 D HN 0.511 nan 8.370 nan 0.000 0.499 118 R N 1.149 121.651 120.500 0.003 0.000 2.140 118 R HA -0.245 4.095 4.340 -0.000 0.000 0.250 118 R C 1.862 178.163 176.300 0.002 0.000 1.150 118 R CA 1.540 57.641 56.100 0.001 0.000 0.966 118 R CB -0.030 30.270 30.300 0.001 0.000 0.869 118 R HN 0.325 nan 8.270 nan 0.000 0.445 119 K N 0.851 121.253 120.400 0.002 0.000 2.071 119 K HA -0.255 4.065 4.320 -0.000 0.000 0.217 119 K C 2.002 178.603 176.600 0.003 0.000 1.054 119 K CA 2.154 58.442 56.287 0.002 0.000 0.937 119 K CB -0.028 32.474 32.500 0.003 0.000 0.719 119 K HN 0.214 nan 8.250 nan 0.000 0.454 120 R N -0.167 120.336 120.500 0.004 0.000 2.173 120 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 120 R C 2.423 178.725 176.300 0.004 0.000 1.035 120 R CA 0.829 56.932 56.100 0.005 0.000 1.004 120 R CB -0.168 30.136 30.300 0.007 0.000 0.917 120 R HN 0.268 nan 8.270 nan 0.000 0.462 121 I N 1.647 122.219 120.570 0.003 0.000 2.076 121 I HA -0.327 3.843 4.170 -0.000 0.000 0.237 121 I C 1.806 177.924 176.117 0.001 0.000 1.059 121 I CA 1.494 62.795 61.300 0.001 0.000 1.317 121 I CB -0.506 37.494 38.000 -0.000 0.000 1.037 121 I HN 0.113 nan 8.210 nan 0.000 0.398 122 D N 1.027 121.427 120.400 0.001 0.000 2.156 122 D HA -0.272 4.367 4.640 -0.000 0.000 0.190 122 D C 2.135 178.436 176.300 0.001 0.000 0.998 122 D CA 2.097 56.098 54.000 0.001 0.000 0.842 122 D CB -0.665 40.135 40.800 0.001 0.000 0.974 122 D HN 0.588 nan 8.370 nan 0.000 0.447 123 Q N 0.558 120.359 119.800 0.002 0.000 2.449 123 Q HA -0.190 4.150 4.340 -0.000 0.000 0.214 123 Q C 0.721 176.723 176.000 0.003 0.000 0.986 123 Q CA 1.558 57.362 55.803 0.002 0.000 0.893 123 Q CB -0.140 28.599 28.738 0.002 0.000 0.940 123 Q HN 0.235 nan 8.270 nan 0.000 0.477 124 D N 0.041 120.443 120.400 0.003 0.000 2.262 124 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 124 D C 1.769 178.071 176.300 0.002 0.000 0.964 124 D CA 0.243 54.245 54.000 0.004 0.000 0.875 124 D CB 0.133 40.937 40.800 0.005 0.000 0.996 124 D HN 0.100 nan 8.370 nan 0.000 0.497 125 R N 0.906 121.407 120.500 0.001 0.000 2.075 125 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 125 R C 2.080 178.380 176.300 0.001 0.000 1.126 125 R CA 1.015 57.115 56.100 0.000 0.000 0.963 125 R CB -0.810 29.490 30.300 -0.001 0.000 0.858 125 R HN 0.160 nan 8.270 nan 0.000 0.435 126 A N 1.317 124.138 122.820 0.001 0.000 1.978 126 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 126 A C 2.091 179.676 177.584 0.002 0.000 1.170 126 A CA 1.732 53.770 52.037 0.001 0.000 0.636 126 A CB -0.455 18.545 19.000 0.001 0.000 0.810 126 A HN 0.331 nan 8.150 nan 0.000 0.448 127 A N 0.460 123.281 122.820 0.002 0.000 2.258 127 A HA 0.161 4.481 4.320 -0.000 0.000 0.206 127 A C 1.483 179.069 177.584 0.003 0.000 1.222 127 A CA 1.215 53.254 52.037 0.003 0.000 0.822 127 A CB -0.672 18.330 19.000 0.004 0.000 0.804 127 A HN 0.754 nan 8.150 nan 0.000 0.483 128 E N 0.887 121.088 120.200 0.002 0.000 2.130 128 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 128 E C 1.420 178.021 176.600 0.002 0.000 0.998 128 E CA 1.182 57.582 56.400 0.002 0.000 0.806 128 E CB -0.575 29.125 29.700 0.001 0.000 0.738 128 E HN 0.494 nan 8.360 nan 0.000 0.459 129 R N 0.706 121.207 120.500 0.002 0.000 3.868 129 R HA -0.293 4.046 4.340 -0.000 0.000 0.286 129 R C 0.087 176.388 176.300 0.002 0.000 1.220 129 R CA 1.197 57.298 56.100 0.002 0.000 0.828 129 R CB -2.576 27.726 30.300 0.002 0.000 1.185 129 R HN 0.599 nan 8.270 nan 0.000 0.527 130 A N 0.424 123.245 122.820 0.001 0.000 2.558 130 A HA 0.401 4.721 4.320 -0.000 0.000 0.235 130 A C 1.147 178.731 177.584 0.001 0.000 1.677 130 A CA 0.825 52.862 52.037 0.001 0.000 1.531 130 A CB -0.604 18.396 19.000 0.001 0.000 0.841 130 A HN 0.848 nan 8.150 nan 0.000 0.631 131 A N 0.820 123.640 122.820 0.001 0.000 2.992 131 A HA 0.432 4.752 4.320 -0.000 0.000 0.263 131 A C 1.048 178.633 177.584 0.001 0.000 0.928 131 A CA -0.421 51.617 52.037 0.001 0.000 1.061 131 A CB 0.086 19.087 19.000 0.001 0.000 1.173 131 A HN 0.464 nan 8.150 nan 0.000 0.482 132 K N 0.890 121.291 120.400 0.001 0.000 2.822 132 K HA 0.120 4.440 4.320 -0.000 0.000 0.237 132 K C -0.140 176.461 176.600 0.001 0.000 1.128 132 K CA 0.482 56.770 56.287 0.001 0.000 1.317 132 K CB -1.051 31.450 32.500 0.002 0.000 1.759 132 K HN 0.408 nan 8.250 nan 0.000 0.520 133 E N 1.203 121.403 120.200 0.001 0.000 5.940 133 E HA -0.195 4.155 4.350 -0.000 0.000 0.304 133 E C -1.200 175.401 176.600 0.001 0.000 1.429 133 E CA 0.749 57.150 56.400 0.001 0.000 1.225 133 E CB -0.823 28.878 29.700 0.001 0.000 0.904 133 E HN 0.471 nan 8.360 nan 0.000 0.317 134 E N 0.539 120.739 120.200 0.001 0.000 2.321 134 E HA 0.633 4.983 4.350 -0.000 0.000 0.281 134 E C -0.003 176.598 176.600 0.000 0.000 0.910 134 E CA 0.075 56.476 56.400 0.001 0.000 0.770 134 E CB 1.993 31.693 29.700 0.001 0.000 1.225 134 E HN 0.482 nan 8.360 nan 0.000 0.417 135 A N 2.045 124.865 122.820 0.000 0.000 3.540 135 A HA -0.123 4.197 4.320 -0.000 0.000 0.195 135 A C 1.361 178.945 177.584 0.000 0.000 1.308 135 A CA 0.253 52.291 52.037 0.000 0.000 1.221 135 A CB -0.769 18.231 19.000 0.000 0.000 0.893 135 A HN 0.444 nan 8.150 nan 0.000 0.419 136 Q N 0.501 120.301 119.800 0.000 0.000 2.002 136 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 136 Q C 1.066 177.066 176.000 0.000 0.000 0.988 136 Q CA 2.496 58.299 55.803 0.000 0.000 0.843 136 Q CB -0.010 28.728 28.738 0.000 0.000 0.908 136 Q HN 0.651 nan 8.270 nan 0.000 0.420 137 K N 0.000 120.400 120.400 0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543