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 2wrl_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 AKEEAQKA 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 0.749 119.451 118.700 0.004 0.000 2.148 2 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 2 N C -0.009 175.504 175.510 0.005 0.000 1.031 2 N CA 0.759 53.812 53.050 0.004 0.000 0.848 2 N CB -0.190 38.300 38.487 0.004 0.000 1.005 2 N HN 0.295 nan 8.380 nan 0.000 0.427 3 R N 2.341 122.845 120.500 0.006 0.000 2.808 3 R HA 0.040 4.380 4.340 -0.000 0.000 0.248 3 R C 1.326 177.630 176.300 0.008 0.000 1.539 3 R CA -0.154 55.950 56.100 0.007 0.000 1.071 3 R CB -1.190 29.114 30.300 0.007 0.000 1.172 3 R HN 0.296 nan 8.270 nan 0.000 0.579 4 G N 1.830 110.634 108.800 0.007 0.000 2.556 4 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 4 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 4 G C 0.998 175.904 174.900 0.010 0.000 1.156 4 G CA 1.140 46.244 45.100 0.008 0.000 0.766 4 G HN 0.608 nan 8.290 nan 0.000 0.583 5 A N -0.280 122.546 122.820 0.011 0.000 3.141 5 A HA 0.471 4.791 4.320 -0.000 0.000 0.158 5 A C 2.049 179.641 177.584 0.013 0.000 1.606 5 A CA 0.840 52.885 52.037 0.014 0.000 1.052 5 A CB -0.750 18.259 19.000 0.014 0.000 1.645 5 A HN 1.010 nan 8.150 nan 0.000 0.778 6 L N -1.491 119.740 121.223 0.013 0.000 3.401 6 L HA -0.409 3.931 4.340 -0.000 0.000 0.128 6 L C 2.216 179.092 176.870 0.011 0.000 4.403 6 L CA 2.517 57.364 54.840 0.011 0.000 0.545 6 L CB -1.219 40.845 42.059 0.008 0.000 3.516 6 L HN 0.714 nan 8.230 nan 0.000 0.570 7 I N -0.491 120.085 120.570 0.011 0.000 2.147 7 I HA -0.456 3.714 4.170 -0.000 0.000 0.245 7 I C 2.523 178.650 176.117 0.016 0.000 1.059 7 I CA 2.462 63.769 61.300 0.012 0.000 1.320 7 I CB -0.663 37.344 38.000 0.011 0.000 1.021 7 I HN 0.499 nan 8.210 nan 0.000 0.415 8 K N 0.939 121.349 120.400 0.018 0.000 1.985 8 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 8 K C 2.039 178.654 176.600 0.025 0.000 1.047 8 K CA 1.277 57.579 56.287 0.025 0.000 0.932 8 K CB -0.474 32.044 32.500 0.029 0.000 0.716 8 K HN 0.327 nan 8.250 nan 0.000 0.439 9 L N 1.574 122.809 121.223 0.020 0.000 2.456 9 L HA -0.199 4.141 4.340 -0.000 0.000 0.225 9 L C 2.229 179.091 176.870 -0.013 0.000 1.142 9 L CA 0.501 55.345 54.840 0.006 0.000 0.796 9 L CB -0.783 41.282 42.059 0.009 0.000 0.920 9 L HN 0.012 nan 8.230 nan 0.000 0.446 10 V N -0.462 119.453 119.914 0.001 0.000 2.251 10 V HA -0.174 3.946 4.120 -0.000 0.000 0.237 10 V C 2.231 178.336 176.094 0.018 0.000 1.040 10 V CA 1.409 63.712 62.300 0.004 0.000 1.005 10 V CB -0.441 31.389 31.823 0.012 0.000 0.645 10 V HN 0.273 nan 8.190 nan 0.000 0.458 11 E N 0.919 121.144 120.200 0.041 0.000 2.279 11 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 11 E C 1.795 178.462 176.600 0.111 0.000 1.028 11 E CA 1.378 57.835 56.400 0.094 0.000 0.830 11 E CB -0.620 29.117 29.700 0.061 0.000 0.736 11 E HN 0.435 nan 8.360 nan 0.000 0.478 12 S N 0.978 116.661 115.700 -0.027 0.000 3.150 12 S HA -0.016 4.454 4.470 -0.000 0.000 0.252 12 S C 0.446 174.960 174.600 -0.144 0.000 1.061 12 S CA 0.042 58.084 58.200 -0.263 0.000 1.201 12 S CB -0.233 62.770 63.200 -0.329 0.000 0.905 12 S HN 0.121 nan 8.310 nan 0.000 0.498 13 R N 0.758 121.344 120.500 0.143 0.000 3.732 13 R HA 0.168 4.508 4.340 -0.000 0.000 0.258 13 R C -0.378 175.874 176.300 -0.080 0.000 1.661 13 R CA 0.129 56.235 56.100 0.011 0.000 1.424 13 R CB -0.617 29.659 30.300 -0.040 0.000 1.308 13 R HN 0.506 nan 8.270 nan 0.000 0.634 14 Y N -1.227 118.915 120.300 -0.262 0.000 2.441 14 Y HA 0.033 4.583 4.550 0.000 0.000 0.266 14 Y C 1.106 176.925 175.900 -0.135 0.000 1.093 14 Y CA -1.067 56.934 58.100 -0.165 0.000 1.246 14 Y CB -0.070 38.328 38.460 -0.103 0.000 1.262 14 Y HN -0.133 nan 8.280 nan 0.000 0.518 15 V N 1.077 120.901 119.914 -0.150 0.000 2.832 15 V HA -0.068 4.052 4.120 -0.000 0.000 0.299 15 V C 0.741 176.942 176.094 0.178 0.000 1.201 15 V CA -0.697 61.625 62.300 0.037 0.000 1.325 15 V CB 0.362 32.151 31.823 -0.057 0.000 0.871 15 V HN 0.148 nan 8.190 nan 0.000 0.509 16 R N 2.651 123.321 120.500 0.283 0.000 2.524 16 R HA 0.617 4.957 4.340 -0.000 0.000 0.236 16 R C 1.054 177.384 176.300 0.051 0.000 1.240 16 R CA 0.231 56.394 56.100 0.105 0.000 1.111 16 R CB 1.121 31.432 30.300 0.019 0.000 1.436 16 R HN 1.063 nan 8.270 nan 0.000 0.573 17 T N -1.731 112.836 114.554 0.023 0.000 3.286 17 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 17 T C -0.105 174.604 174.700 0.014 0.000 0.847 17 T CA 0.210 62.321 62.100 0.018 0.000 0.826 17 T CB -0.108 68.771 68.868 0.018 0.000 1.250 17 T HN 0.661 nan 8.240 nan 0.000 0.686 18 D N 1.678 122.086 120.400 0.013 0.000 2.328 18 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 18 D C 0.444 176.756 176.300 0.020 0.000 1.072 18 D CA -0.231 53.778 54.000 0.015 0.000 0.850 18 D CB -0.089 40.719 40.800 0.014 0.000 0.922 18 D HN 0.462 nan 8.370 nan 0.000 0.516 19 L N 1.613 122.849 121.223 0.022 0.000 2.313 19 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 19 L C -2.063 174.849 176.870 0.070 0.000 1.092 19 L CA -1.802 53.065 54.840 0.046 0.000 0.831 19 L CB 0.478 42.565 42.059 0.047 0.000 1.159 19 L HN -0.352 nan 8.230 nan 0.000 0.442 20 P HA -0.025 nan 4.420 nan 0.000 0.260 20 P C -0.196 177.221 177.300 0.194 0.000 1.207 20 P CA -0.009 63.151 63.100 0.100 0.000 0.780 20 P CB 0.257 31.996 31.700 0.064 0.000 0.789 21 E N 3.664 123.921 120.200 0.094 0.000 2.480 21 E HA 0.177 4.527 4.350 -0.000 0.000 0.258 21 E C -0.532 176.114 176.600 0.076 0.000 0.984 21 E CA 0.077 56.486 56.400 0.016 0.000 0.930 21 E CB -0.054 29.626 29.700 -0.032 0.000 0.936 21 E HN 0.370 nan 8.360 nan 0.000 0.466 22 F N 2.236 122.131 119.950 -0.093 0.000 2.685 22 F HA 0.680 5.207 4.527 0.000 0.000 0.315 22 F C -1.067 174.675 175.800 -0.097 0.000 1.126 22 F CA -1.245 56.697 58.000 -0.096 0.000 0.950 22 F CB 1.131 40.053 39.000 -0.131 0.000 1.360 22 F HN 0.383 nan 8.300 nan 0.000 0.469 23 R N -0.438 120.052 120.500 -0.017 0.000 2.734 23 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 23 R C -3.023 173.327 176.300 0.084 0.000 1.021 23 R CA -1.881 54.170 56.100 -0.083 0.000 0.893 23 R CB 0.886 31.128 30.300 -0.097 0.000 1.244 23 R HN 0.342 nan 8.270 nan 0.000 0.464 24 P HA -0.271 nan 4.420 nan 0.000 0.097 24 P C 0.270 177.612 177.300 0.070 0.000 1.183 24 P CA 2.043 65.188 63.100 0.076 0.000 0.984 24 P CB -0.498 31.238 31.700 0.061 0.000 1.780 25 G N -1.008 107.842 108.800 0.083 0.000 2.568 25 G HA2 0.097 4.057 3.960 -0.000 0.000 0.212 25 G HA3 0.097 4.057 3.960 -0.000 0.000 0.212 25 G C -0.155 174.761 174.900 0.027 0.000 1.821 25 G CA 0.397 45.529 45.100 0.053 0.000 0.904 25 G HN 0.312 nan 8.290 nan 0.000 0.566 26 D N -1.152 119.254 120.400 0.010 0.000 2.192 26 D HA 0.219 4.859 4.640 -0.000 0.000 0.200 26 D C -0.783 175.458 176.300 -0.098 0.000 1.281 26 D CA -0.263 53.709 54.000 -0.047 0.000 0.895 26 D CB 0.853 41.622 40.800 -0.052 0.000 1.643 26 D HN 0.297 nan 8.370 nan 0.000 0.510 27 T N 0.749 115.197 114.554 -0.178 0.000 2.876 27 T HA 0.822 5.172 4.350 -0.000 0.000 0.277 27 T C -0.987 173.602 174.700 -0.185 0.000 0.997 27 T CA -0.360 61.585 62.100 -0.259 0.000 0.966 27 T CB 1.274 69.794 68.868 -0.578 0.000 1.312 27 T HN 0.194 nan 8.240 nan 0.000 0.598 28 V N 2.016 121.837 119.914 -0.154 0.000 2.874 28 V HA 0.569 4.689 4.120 -0.000 0.000 0.269 28 V C -1.072 175.014 176.094 -0.013 0.000 1.359 28 V CA -0.758 61.494 62.300 -0.079 0.000 0.927 28 V CB 1.637 33.402 31.823 -0.096 0.000 1.101 28 V HN 0.912 nan 8.190 nan 0.000 0.469 29 R N 2.319 122.874 120.500 0.093 0.000 2.634 29 R HA 0.724 5.064 4.340 -0.000 0.000 0.263 29 R C -0.151 176.219 176.300 0.116 0.000 1.060 29 R CA 0.141 56.291 56.100 0.084 0.000 0.898 29 R CB 1.907 32.219 30.300 0.021 0.000 1.253 29 R HN 1.339 nan 8.270 nan 0.000 0.461 30 V N 0.463 120.412 119.914 0.059 0.000 3.175 30 V HA 0.012 4.132 4.120 -0.000 0.000 0.211 30 V C 0.160 176.248 176.094 -0.012 0.000 1.894 30 V CA 1.035 63.352 62.300 0.028 0.000 1.558 30 V CB -0.582 31.255 31.823 0.023 0.000 1.188 30 V HN 1.224 nan 8.190 nan 0.000 0.491 31 S N 0.006 115.688 115.700 -0.030 0.000 2.873 31 S HA 0.708 5.178 4.470 -0.000 0.000 0.303 31 S C -0.043 174.618 174.600 0.102 0.000 1.222 31 S CA -0.273 57.868 58.200 -0.098 0.000 0.923 31 S CB 1.049 63.934 63.200 -0.526 0.000 1.286 31 S HN 1.330 nan 8.310 nan 0.000 0.571 32 Y N -0.589 119.669 120.300 -0.069 0.000 2.837 32 Y HA 0.652 5.202 4.550 0.000 0.000 0.212 32 Y C -0.257 175.627 175.900 -0.027 0.000 0.997 32 Y CA -0.895 57.178 58.100 -0.044 0.000 1.530 32 Y CB -0.326 38.104 38.460 -0.050 0.000 1.272 32 Y HN 0.465 nan 8.280 nan 0.000 0.480 33 K N 1.140 121.507 120.400 -0.054 0.000 6.320 33 K HA -0.085 4.235 4.320 -0.000 0.000 0.744 33 K C -1.495 175.114 176.600 0.015 0.000 1.766 33 K CA 0.297 56.541 56.287 -0.071 0.000 1.669 33 K CB -1.349 31.078 32.500 -0.121 0.000 2.014 33 K HN 0.330 nan 8.250 nan 0.000 0.322 34 V N 4.735 124.674 119.914 0.042 0.000 2.247 34 V HA 0.205 4.325 4.120 -0.000 0.000 0.262 34 V C 0.817 176.923 176.094 0.020 0.000 1.096 34 V CA -0.019 62.305 62.300 0.039 0.000 0.895 34 V CB 0.232 32.087 31.823 0.054 0.000 1.141 34 V HN 0.589 nan 8.190 nan 0.000 0.478 35 K N 1.719 122.125 120.400 0.010 0.000 2.263 35 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 35 K C 0.314 176.918 176.600 0.005 0.000 1.076 35 K CA -0.770 55.520 56.287 0.004 0.000 0.884 35 K CB 1.590 34.088 32.500 -0.004 0.000 1.394 35 K HN 0.127 nan 8.250 nan 0.000 0.476 36 E N -0.723 119.479 120.200 0.004 0.000 2.722 36 E HA -0.252 4.098 4.350 -0.000 0.000 0.265 36 E C 0.475 177.079 176.600 0.006 0.000 1.081 36 E CA 0.760 57.162 56.400 0.004 0.000 0.781 36 E CB -1.793 27.909 29.700 0.004 0.000 1.372 36 E HN 1.115 nan 8.360 nan 0.000 0.423 37 G N 0.266 109.071 108.800 0.007 0.000 2.233 37 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.270 37 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.270 37 G C -0.107 174.799 174.900 0.010 0.000 1.011 37 G CA 1.082 46.187 45.100 0.008 0.000 0.762 37 G HN 0.871 nan 8.290 nan 0.000 0.511 38 N N -2.475 116.232 118.700 0.011 0.000 2.525 38 N HA 0.621 5.361 4.740 -0.000 0.000 0.270 38 N C -0.098 175.424 175.510 0.018 0.000 1.321 38 N CA -1.482 51.576 53.050 0.013 0.000 0.797 38 N CB 0.978 39.471 38.487 0.011 0.000 1.529 38 N HN 0.036 nan 8.380 nan 0.000 0.491 39 R N 0.609 121.123 120.500 0.022 0.000 3.585 39 R HA 0.238 4.578 4.340 -0.000 0.000 0.324 39 R C -0.345 175.974 176.300 0.031 0.000 1.372 39 R CA -0.326 55.793 56.100 0.032 0.000 1.291 39 R CB 0.354 30.675 30.300 0.035 0.000 1.470 39 R HN 0.693 nan 8.270 nan 0.000 0.633 40 T N -2.761 111.806 114.554 0.023 0.000 2.718 40 T HA 0.446 4.796 4.350 -0.000 0.000 0.267 40 T C -0.174 174.533 174.700 0.011 0.000 0.957 40 T CA -1.010 61.101 62.100 0.019 0.000 1.025 40 T CB 1.463 70.339 68.868 0.013 0.000 1.355 40 T HN 0.307 nan 8.240 nan 0.000 0.572 41 R N 0.487 120.991 120.500 0.007 0.000 1.324 41 R HA -0.144 4.196 4.340 -0.000 0.000 0.410 41 R C -1.038 175.257 176.300 -0.009 0.000 1.331 41 R CA 0.413 56.512 56.100 -0.001 0.000 1.209 41 R CB -1.300 28.996 30.300 -0.006 0.000 3.484 41 R HN 0.891 nan 8.270 nan 0.000 0.489 42 I N 1.751 122.316 120.570 -0.008 0.000 2.362 42 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 42 I C 0.062 176.162 176.117 -0.028 0.000 0.994 42 I CA -0.786 60.503 61.300 -0.018 0.000 1.158 42 I CB 1.729 39.731 38.000 0.003 0.000 1.315 42 I HN 0.549 nan 8.210 nan 0.000 0.451 43 Q N 4.702 124.465 119.800 -0.062 0.000 2.230 43 Q HA 0.343 4.683 4.340 -0.000 0.000 0.253 43 Q C -1.172 174.820 176.000 -0.013 0.000 0.919 43 Q CA -0.486 55.291 55.803 -0.043 0.000 0.908 43 Q CB 1.830 30.524 28.738 -0.074 0.000 1.245 43 Q HN 0.760 nan 8.270 nan 0.000 0.437 44 D N 1.583 122.007 120.400 0.039 0.000 2.466 44 D HA 0.410 5.050 4.640 -0.000 0.000 0.262 44 D C -1.346 175.087 176.300 0.222 0.000 1.177 44 D CA 0.020 54.076 54.000 0.093 0.000 1.035 44 D CB 0.682 41.517 40.800 0.058 0.000 1.105 44 D HN 0.427 nan 8.370 nan 0.000 0.551 45 F N 0.753 120.726 119.950 0.037 0.000 3.358 45 F HA 0.180 4.707 4.527 -0.000 0.000 0.396 45 F C -1.054 174.768 175.800 0.037 0.000 1.225 45 F CA -0.770 57.263 58.000 0.055 0.000 1.280 45 F CB 0.795 39.886 39.000 0.151 0.000 2.012 45 F HN 0.173 nan 8.300 nan 0.000 0.685 46 E N 3.149 123.208 120.200 -0.236 0.000 2.104 46 E HA 0.557 4.907 4.350 -0.000 0.000 0.278 46 E C 0.103 176.409 176.600 -0.491 0.000 1.127 46 E CA 0.247 56.478 56.400 -0.281 0.000 0.897 46 E CB 0.338 29.933 29.700 -0.175 0.000 1.043 46 E HN 0.807 nan 8.360 nan 0.000 0.410 47 G N 3.217 111.743 108.800 -0.456 0.000 2.623 47 G HA2 0.408 4.368 3.960 -0.000 0.000 0.290 47 G HA3 0.408 4.368 3.960 -0.000 0.000 0.290 47 G C -1.286 173.464 174.900 -0.248 0.000 1.437 47 G CA -0.940 43.891 45.100 -0.449 0.000 0.798 47 G HN 0.384 nan 8.290 nan 0.000 0.488 48 I N 0.354 120.812 120.570 -0.187 0.000 2.638 48 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 48 I C 0.795 176.876 176.117 -0.060 0.000 1.088 48 I CA -0.551 60.685 61.300 -0.107 0.000 1.397 48 I CB 1.745 39.686 38.000 -0.097 0.000 1.414 48 I HN 0.276 nan 8.210 nan 0.000 0.566 49 V N 7.072 126.985 119.914 -0.002 0.000 2.368 49 V HA 0.267 4.387 4.120 -0.000 0.000 0.266 49 V C 0.537 176.659 176.094 0.046 0.000 1.045 49 V CA 0.106 62.455 62.300 0.081 0.000 0.899 49 V CB 0.473 32.408 31.823 0.186 0.000 1.006 49 V HN 0.662 nan 8.190 nan 0.000 0.470 50 I N 5.654 126.224 120.570 0.000 0.000 2.867 50 I HA 0.371 4.541 4.170 -0.000 0.000 0.265 50 I C 1.202 177.244 176.117 -0.125 0.000 1.162 50 I CA 0.778 62.024 61.300 -0.090 0.000 1.471 50 I CB -0.189 37.696 38.000 -0.191 0.000 1.123 50 I HN 0.730 nan 8.210 nan 0.000 0.440 51 R N 0.862 121.331 120.500 -0.053 0.000 2.626 51 R HA 0.595 4.935 4.340 -0.000 0.000 0.274 51 R C -1.863 174.503 176.300 0.109 0.000 1.031 51 R CA -0.534 55.541 56.100 -0.041 0.000 0.898 51 R CB 1.683 31.881 30.300 -0.170 0.000 1.222 51 R HN -0.009 nan 8.270 nan 0.000 0.455 52 I N 4.051 124.679 120.570 0.097 0.000 2.521 52 I HA 0.357 4.527 4.170 -0.000 0.000 0.277 52 I C -0.194 175.982 176.117 0.099 0.000 1.054 52 I CA -0.624 60.758 61.300 0.137 0.000 1.117 52 I CB 1.722 39.745 38.000 0.038 0.000 1.217 52 I HN 0.405 nan 8.210 nan 0.000 0.469 53 R N 6.276 126.844 120.500 0.112 0.000 2.210 53 R HA 0.416 4.756 4.340 -0.000 0.000 0.338 53 R C -0.246 176.102 176.300 0.079 0.000 1.062 53 R CA -0.486 55.663 56.100 0.082 0.000 0.902 53 R CB 0.697 31.038 30.300 0.068 0.000 1.050 53 R HN 0.569 nan 8.270 nan 0.000 0.461 54 R N 2.096 122.635 120.500 0.064 0.000 2.500 54 R HA 0.155 4.495 4.340 -0.000 0.000 0.275 54 R C 0.346 176.677 176.300 0.052 0.000 1.051 54 R CA -0.316 55.822 56.100 0.062 0.000 1.088 54 R CB 0.702 31.030 30.300 0.046 0.000 1.063 54 R HN 0.607 nan 8.270 nan 0.000 0.511 55 N N -0.516 118.220 118.700 0.059 0.000 2.405 55 N HA 0.037 4.777 4.740 -0.000 0.000 0.221 55 N C 0.117 175.670 175.510 0.071 0.000 1.386 55 N CA 0.720 53.798 53.050 0.048 0.000 1.332 55 N CB 0.304 38.805 38.487 0.024 0.000 1.256 55 N HN 0.827 nan 8.380 nan 0.000 0.587 56 G N 1.151 110.008 108.800 0.096 0.000 2.609 56 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.288 56 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.288 56 G C 0.287 175.316 174.900 0.215 0.000 1.211 56 G CA 0.145 45.324 45.100 0.132 0.000 0.963 56 G HN 0.385 nan 8.290 nan 0.000 0.541 57 F N 3.644 123.586 119.950 -0.012 0.000 2.266 57 F HA 0.296 4.823 4.527 -0.000 0.000 0.287 57 F C 1.798 177.541 175.800 -0.095 0.000 1.255 57 F CA 0.403 58.339 58.000 -0.106 0.000 1.201 57 F CB 0.098 39.011 39.000 -0.145 0.000 1.450 57 F HN 0.957 nan 8.300 nan 0.000 0.510 58 N N 1.220 119.381 118.700 -0.898 0.000 2.782 58 N HA -0.246 4.494 4.740 -0.000 0.000 0.274 58 N C -1.128 174.266 175.510 -0.194 0.000 0.962 58 N CA 0.282 52.935 53.050 -0.663 0.000 0.848 58 N CB -1.749 36.326 38.487 -0.687 0.000 0.923 58 N HN 0.578 nan 8.380 nan 0.000 0.575 59 T N -1.983 112.567 114.554 -0.008 0.000 2.823 59 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 59 T C 0.432 175.219 174.700 0.147 0.000 0.998 59 T CA -0.246 61.905 62.100 0.085 0.000 0.994 59 T CB 2.185 71.143 68.868 0.150 0.000 0.960 59 T HN 0.365 nan 8.240 nan 0.000 0.448 60 T N -0.046 114.575 114.554 0.112 0.000 2.841 60 T HA 0.890 5.240 4.350 -0.000 0.000 0.276 60 T C -0.708 174.118 174.700 0.210 0.000 1.003 60 T CA -0.945 61.210 62.100 0.091 0.000 0.995 60 T CB 1.271 70.120 68.868 -0.033 0.000 1.260 60 T HN 1.080 nan 8.240 nan 0.000 0.581 61 F N -1.867 118.161 119.950 0.129 0.000 2.719 61 F HA 0.751 5.278 4.527 -0.000 0.000 0.309 61 F C -0.761 175.067 175.800 0.046 0.000 1.138 61 F CA -0.849 57.217 58.000 0.111 0.000 0.943 61 F CB 1.233 40.368 39.000 0.224 0.000 1.304 61 F HN 0.949 nan 8.300 nan 0.000 0.445 62 T N -0.244 114.422 114.554 0.186 0.000 2.916 62 T HA 0.843 5.193 4.350 -0.000 0.000 0.292 62 T C -1.749 173.010 174.700 0.099 0.000 1.055 62 T CA -0.755 61.333 62.100 -0.020 0.000 1.009 62 T CB 1.756 70.572 68.868 -0.087 0.000 1.118 62 T HN 0.891 nan 8.240 nan 0.000 0.497 63 V N 2.259 122.186 119.914 0.021 0.000 2.531 63 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 63 V C -0.077 176.065 176.094 0.080 0.000 1.034 63 V CA -1.016 61.329 62.300 0.075 0.000 0.865 63 V CB 1.693 33.598 31.823 0.137 0.000 0.995 63 V HN 1.026 nan 8.190 nan 0.000 0.424 64 R N 3.360 123.833 120.500 -0.044 0.000 2.338 64 R HA 0.711 5.051 4.340 -0.000 0.000 0.317 64 R C -0.836 175.373 176.300 -0.151 0.000 0.968 64 R CA -0.639 55.435 56.100 -0.043 0.000 0.849 64 R CB 1.193 31.456 30.300 -0.062 0.000 1.128 64 R HN 0.666 nan 8.270 nan 0.000 0.448 65 K N 2.945 123.284 120.400 -0.102 0.000 2.464 65 K HA 0.305 4.625 4.320 -0.000 0.000 0.253 65 K C -1.697 174.871 176.600 -0.052 0.000 0.933 65 K CA -0.708 55.471 56.287 -0.180 0.000 0.801 65 K CB 2.106 34.356 32.500 -0.416 0.000 1.271 65 K HN 0.308 nan 8.250 nan 0.000 0.430 66 V N 3.198 123.064 119.914 -0.079 0.000 2.320 66 V HA 0.354 4.474 4.120 -0.000 0.000 0.265 66 V C -0.526 175.527 176.094 -0.068 0.000 1.048 66 V CA -0.692 61.580 62.300 -0.046 0.000 0.865 66 V CB 0.765 32.557 31.823 -0.052 0.000 1.043 66 V HN 0.727 nan 8.190 nan 0.000 0.474 67 S N 4.891 120.573 115.700 -0.030 0.000 2.423 67 S HA 0.654 5.124 4.470 -0.000 0.000 0.317 67 S C -0.227 174.370 174.600 -0.006 0.000 1.065 67 S CA -0.406 57.733 58.200 -0.102 0.000 1.111 67 S CB 0.087 63.288 63.200 0.002 0.000 0.968 67 S HN 0.684 nan 8.310 nan 0.000 0.474 68 Y N 1.188 121.495 120.300 0.012 0.000 2.896 68 Y HA -0.398 4.152 4.550 -0.000 0.000 0.466 68 Y C 1.989 177.892 175.900 0.005 0.000 1.196 68 Y CA 1.217 59.322 58.100 0.007 0.000 2.514 68 Y CB -1.612 36.854 38.460 0.010 0.000 1.231 68 Y HN 0.601 nan 8.280 nan 0.000 0.632 69 G N 0.194 109.121 108.800 0.211 0.000 2.421 69 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 69 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 69 G C 0.344 175.289 174.900 0.075 0.000 1.171 69 G CA 1.280 46.442 45.100 0.104 0.000 0.775 69 G HN 0.495 nan 8.290 nan 0.000 0.543 70 V N 0.839 120.806 119.914 0.089 0.000 2.924 70 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 70 V C 1.001 177.127 176.094 0.053 0.000 1.073 70 V CA -0.134 62.205 62.300 0.064 0.000 1.098 70 V CB 1.067 32.932 31.823 0.070 0.000 1.000 70 V HN 0.300 nan 8.190 nan 0.000 0.484 71 G N 1.706 110.529 108.800 0.039 0.000 2.379 71 G HA2 0.605 4.565 3.960 -0.000 0.000 0.327 71 G HA3 0.605 4.565 3.960 -0.000 0.000 0.327 71 G C -1.094 173.838 174.900 0.053 0.000 1.145 71 G CA -0.400 44.719 45.100 0.032 0.000 0.905 71 G HN 0.593 nan 8.290 nan 0.000 0.466 72 V N 1.649 121.617 119.914 0.090 0.000 2.680 72 V HA 0.510 4.630 4.120 -0.000 0.000 0.309 72 V C -0.335 175.869 176.094 0.183 0.000 1.052 72 V CA -0.869 61.508 62.300 0.128 0.000 0.908 72 V CB 1.958 33.890 31.823 0.181 0.000 1.001 72 V HN 0.814 nan 8.190 nan 0.000 0.431 73 E N 3.238 123.492 120.200 0.090 0.000 2.222 73 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 73 E C -1.055 175.509 176.600 -0.060 0.000 0.884 73 E CA -0.966 55.471 56.400 0.062 0.000 0.764 73 E CB 2.403 32.107 29.700 0.005 0.000 1.169 73 E HN 0.360 nan 8.360 nan 0.000 0.413 74 R N 2.307 122.738 120.500 -0.116 0.000 2.513 74 R HA 0.436 4.776 4.340 -0.000 0.000 0.301 74 R C -1.109 174.837 176.300 -0.590 0.000 0.968 74 R CA -1.008 54.823 56.100 -0.449 0.000 0.872 74 R CB 1.251 31.045 30.300 -0.845 0.000 1.177 74 R HN 0.438 nan 8.270 nan 0.000 0.444 75 I N 4.422 124.710 120.570 -0.470 0.000 2.339 75 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 75 I C -0.189 175.738 176.117 -0.318 0.000 0.994 75 I CA -0.064 61.001 61.300 -0.392 0.000 1.191 75 I CB 0.652 38.548 38.000 -0.173 0.000 1.343 75 I HN 0.369 nan 8.210 nan 0.000 0.458 76 F N 6.460 126.098 119.950 -0.521 0.000 2.480 76 F HA 0.378 4.905 4.527 -0.000 0.000 0.329 76 F C -1.488 174.044 175.800 -0.447 0.000 1.091 76 F CA -1.957 55.722 58.000 -0.536 0.000 0.972 76 F CB 1.853 40.399 39.000 -0.756 0.000 1.150 76 F HN 0.345 nan 8.300 nan 0.000 0.467 77 P HA -0.059 nan 4.420 nan 0.000 0.234 77 P C 1.017 178.492 177.300 0.293 0.000 1.167 77 P CA 0.866 63.999 63.100 0.055 0.000 0.763 77 P CB 0.303 31.996 31.700 -0.012 0.000 0.835 78 L N -3.678 117.752 121.223 0.345 0.000 5.051 78 L HA -0.273 4.067 4.340 -0.000 0.000 0.432 78 L C -0.831 176.114 176.870 0.126 0.000 1.055 78 L CA 1.186 56.312 54.840 0.477 0.000 1.095 78 L CB -1.226 41.137 42.059 0.507 0.000 1.957 78 L HN 0.279 nan 8.230 nan 0.000 0.727 79 H N -2.663 116.512 119.070 0.176 0.000 2.990 79 H HA 0.680 5.236 4.556 0.000 0.000 0.343 79 H C 0.461 175.824 175.328 0.059 0.000 1.270 79 H CA 0.339 56.486 56.048 0.166 0.000 1.118 79 H CB 1.556 31.505 29.762 0.312 0.000 1.861 79 H HN 0.036 nan 8.280 nan 0.000 0.544 80 S N -0.056 115.766 115.700 0.203 0.000 4.159 80 S HA -0.141 4.329 4.470 -0.000 0.000 0.514 80 S C -1.885 172.698 174.600 -0.029 0.000 1.865 80 S CA 0.631 58.879 58.200 0.079 0.000 4.250 80 S CB -1.929 61.296 63.200 0.041 0.000 0.202 80 S HN 0.799 nan 8.310 nan 0.000 0.454 81 P HA 0.531 nan 4.420 nan 0.000 0.211 81 P C -1.369 175.887 177.300 -0.073 0.000 1.856 81 P CA -0.036 62.957 63.100 -0.178 0.000 0.962 81 P CB -0.362 31.111 31.700 -0.378 0.000 1.785 82 L N 1.193 122.400 121.223 -0.026 0.000 2.318 82 L HA 0.360 4.700 4.340 -0.000 0.000 0.277 82 L C 1.936 178.824 176.870 0.031 0.000 1.008 82 L CA -0.595 54.258 54.840 0.021 0.000 0.846 82 L CB 0.978 43.034 42.059 -0.005 0.000 1.220 82 L HN -0.042 nan 8.230 nan 0.000 0.423 83 I N 0.868 121.463 120.570 0.041 0.000 2.076 83 I HA -0.193 3.977 4.170 -0.000 0.000 0.237 83 I C 0.949 177.080 176.117 0.023 0.000 1.059 83 I CA 1.205 62.523 61.300 0.030 0.000 1.317 83 I CB -0.125 37.891 38.000 0.027 0.000 1.037 83 I HN 0.758 nan 8.210 nan 0.000 0.398 84 Q N 0.525 120.338 119.800 0.021 0.000 3.156 84 Q HA 0.549 4.889 4.340 -0.000 0.000 0.301 84 Q C -0.585 175.424 176.000 0.015 0.000 1.026 84 Q CA -1.067 54.745 55.803 0.015 0.000 0.827 84 Q CB 1.638 30.381 28.738 0.008 0.000 1.490 84 Q HN 0.216 nan 8.270 nan 0.000 0.492 85 K N 0.016 120.415 120.400 -0.002 0.000 2.887 85 K HA 0.313 4.633 4.320 -0.000 0.000 0.165 85 K C -0.513 176.041 176.600 -0.078 0.000 1.121 85 K CA -0.108 56.161 56.287 -0.030 0.000 1.128 85 K CB 0.871 33.358 32.500 -0.023 0.000 0.763 85 K HN 0.644 nan 8.250 nan 0.000 0.422 86 I N 2.933 123.474 120.570 -0.047 0.000 3.058 86 I HA -0.152 4.018 4.170 -0.000 0.000 0.299 86 I C -0.198 175.867 176.117 -0.087 0.000 1.238 86 I CA 0.891 62.160 61.300 -0.051 0.000 1.423 86 I CB 0.458 38.440 38.000 -0.030 0.000 1.330 86 I HN 0.279 nan 8.210 nan 0.000 0.589 87 D N 6.568 126.918 120.400 -0.083 0.000 2.419 87 D HA 0.274 4.914 4.640 -0.000 0.000 0.234 87 D C 0.273 176.533 176.300 -0.067 0.000 1.014 87 D CA -0.580 53.358 54.000 -0.104 0.000 0.919 87 D CB 1.627 42.357 40.800 -0.117 0.000 1.366 87 D HN 0.191 nan 8.370 nan 0.000 0.490 88 I N 0.138 120.665 120.570 -0.073 0.000 4.191 88 I HA 0.050 4.220 4.170 -0.000 0.000 0.216 88 I C 0.857 176.950 176.117 -0.040 0.000 0.999 88 I CA 0.015 61.282 61.300 -0.054 0.000 1.478 88 I CB -0.915 37.047 38.000 -0.063 0.000 1.351 88 I HN 0.257 nan 8.210 nan 0.000 0.429 89 V N 1.574 121.465 119.914 -0.038 0.000 2.293 89 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 89 V C 0.920 177.006 176.094 -0.013 0.000 1.021 89 V CA -0.431 61.856 62.300 -0.022 0.000 0.815 89 V CB 0.745 32.556 31.823 -0.021 0.000 1.025 89 V HN 0.422 nan 8.190 nan 0.000 0.448 90 Q N 2.869 122.669 119.800 -0.001 0.000 2.522 90 Q HA -0.161 4.179 4.340 -0.000 0.000 0.216 90 Q C 1.915 177.926 176.000 0.019 0.000 0.986 90 Q CA 0.978 56.792 55.803 0.019 0.000 0.901 90 Q CB -0.147 28.609 28.738 0.030 0.000 0.954 90 Q HN 0.670 nan 8.270 nan 0.000 0.502 91 R N -0.923 119.582 120.500 0.008 0.000 2.327 91 R HA -0.384 3.956 4.340 -0.000 0.000 0.206 91 R C 1.693 178.005 176.300 0.020 0.000 1.056 91 R CA 1.768 57.874 56.100 0.010 0.000 0.564 91 R CB -1.543 28.759 30.300 0.004 0.000 0.839 91 R HN 0.550 nan 8.270 nan 0.000 0.299 92 G N -0.507 108.308 108.800 0.025 0.000 3.024 92 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.339 92 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.339 92 G C 0.408 175.333 174.900 0.041 0.000 1.200 92 G CA 0.876 45.998 45.100 0.037 0.000 0.968 92 G HN 0.446 nan 8.290 nan 0.000 0.593 93 R N -0.289 120.232 120.500 0.034 0.000 4.000 93 R HA -0.152 4.188 4.340 -0.000 0.000 0.348 93 R C 1.113 177.439 176.300 0.044 0.000 1.204 93 R CA 2.036 58.155 56.100 0.032 0.000 0.987 93 R CB -2.375 27.943 30.300 0.030 0.000 1.446 93 R HN 2.160 nan 8.270 nan 0.000 0.555 94 A N 1.648 124.502 122.820 0.056 0.000 2.526 94 A HA 0.072 4.392 4.320 -0.000 0.000 0.267 94 A C 1.336 178.946 177.584 0.042 0.000 1.095 94 A CA 0.208 52.291 52.037 0.077 0.000 0.775 94 A CB 0.115 19.169 19.000 0.090 0.000 1.036 94 A HN 0.165 nan 8.150 nan 0.000 0.510 95 R N 1.182 121.694 120.500 0.021 0.000 2.323 95 R HA -0.010 4.330 4.340 -0.000 0.000 0.198 95 R C 0.505 176.794 176.300 -0.019 0.000 0.988 95 R CA 0.693 56.788 56.100 -0.008 0.000 1.041 95 R CB -0.554 29.729 30.300 -0.029 0.000 0.926 95 R HN 0.917 nan 8.270 nan 0.000 0.476 96 R N -3.500 116.999 120.500 -0.003 0.000 2.739 96 R HA 0.588 4.928 4.340 -0.000 0.000 0.271 96 R C 0.292 176.617 176.300 0.043 0.000 1.010 96 R CA -0.155 55.947 56.100 0.003 0.000 0.897 96 R CB 0.665 30.945 30.300 -0.034 0.000 1.236 96 R HN -0.205 nan 8.270 nan 0.000 0.466 97 A N 1.897 124.744 122.820 0.045 0.000 1.862 97 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 97 A C 0.217 177.856 177.584 0.091 0.000 1.228 97 A CA 1.373 53.446 52.037 0.059 0.000 0.665 97 A CB -0.577 18.458 19.000 0.058 0.000 0.845 97 A HN 0.559 nan 8.150 nan 0.000 0.459 98 K N -0.234 120.249 120.400 0.139 0.000 2.205 98 K HA 0.511 4.831 4.320 -0.000 0.000 0.279 98 K C -1.103 175.659 176.600 0.270 0.000 1.027 98 K CA -0.116 56.288 56.287 0.194 0.000 0.932 98 K CB 1.064 33.803 32.500 0.399 0.000 1.032 98 K HN 0.406 nan 8.250 nan 0.000 0.466 99 L N 1.218 122.565 121.223 0.207 0.000 2.488 99 L HA 0.406 4.746 4.340 -0.000 0.000 0.250 99 L C -0.566 176.480 176.870 0.293 0.000 1.280 99 L CA -0.357 54.741 54.840 0.430 0.000 0.929 99 L CB 0.194 42.564 42.059 0.518 0.000 1.200 99 L HN 0.464 nan 8.230 nan 0.000 0.495 100 Y N 0.471 120.905 120.300 0.223 0.000 2.475 100 Y HA 0.017 4.567 4.550 0.000 0.000 0.289 100 Y C 2.070 178.014 175.900 0.073 0.000 1.121 100 Y CA 0.391 58.550 58.100 0.099 0.000 1.257 100 Y CB -0.631 37.882 38.460 0.088 0.000 1.026 100 Y HN 0.646 nan 8.280 nan 0.000 0.555 101 F N 1.046 121.108 119.950 0.187 0.000 2.346 101 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 101 F C 1.676 177.518 175.800 0.070 0.000 1.070 101 F CA 0.659 58.720 58.000 0.102 0.000 1.407 101 F CB -1.621 37.423 39.000 0.074 0.000 1.072 101 F HN 0.155 nan 8.300 nan 0.000 0.543 102 I N -1.103 118.975 120.570 -0.820 0.000 2.439 102 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 102 I C 2.492 178.458 176.117 -0.251 0.000 1.139 102 I CA 0.697 61.598 61.300 -0.665 0.000 1.438 102 I CB -0.727 36.924 38.000 -0.580 0.000 1.085 102 I HN 0.001 nan 8.210 nan 0.000 0.427 103 R N 1.686 122.110 120.500 -0.128 0.000 2.196 103 R HA -0.200 4.140 4.340 -0.000 0.000 0.227 103 R C 2.108 178.391 176.300 -0.029 0.000 1.108 103 R CA 2.428 58.504 56.100 -0.040 0.000 0.884 103 R CB -0.818 29.503 30.300 0.034 0.000 0.839 103 R HN 0.487 nan 8.270 nan 0.000 0.431 104 N N 0.913 119.615 118.700 0.004 0.000 2.008 104 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 104 N C 0.629 176.139 175.510 0.001 0.000 1.098 104 N CA 0.954 54.013 53.050 0.015 0.000 0.894 104 N CB -0.793 37.720 38.487 0.043 0.000 1.056 104 N HN 0.088 nan 8.380 nan 0.000 0.432 105 L N 1.755 122.989 121.223 0.019 0.000 2.704 105 L HA 0.048 4.388 4.340 -0.000 0.000 0.279 105 L C 0.292 177.148 176.870 -0.023 0.000 1.147 105 L CA -0.160 54.690 54.840 0.017 0.000 0.994 105 L CB -0.489 41.603 42.059 0.056 0.000 1.332 105 L HN 0.310 nan 8.230 nan 0.000 0.471 106 S N 1.184 116.866 115.700 -0.031 0.000 2.595 106 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 106 S C -0.582 173.999 174.600 -0.032 0.000 1.117 106 S CA -0.283 57.884 58.200 -0.054 0.000 0.873 106 S CB 3.223 66.379 63.200 -0.074 0.000 1.108 106 S HN 0.707 nan 8.310 nan 0.000 0.477 107 D N 2.181 122.560 120.400 -0.035 0.000 3.225 107 D HA -0.150 4.490 4.640 -0.000 0.000 0.077 107 D C 1.008 177.295 176.300 -0.022 0.000 1.584 107 D CA 0.404 54.390 54.000 -0.023 0.000 0.500 107 D CB -0.897 39.896 40.800 -0.011 0.000 3.279 107 D HN 0.647 nan 8.370 nan 0.000 0.202 108 R N 1.096 121.589 120.500 -0.011 0.000 2.191 108 R HA 0.392 4.732 4.340 -0.000 0.000 0.196 108 R C 1.937 178.236 176.300 -0.001 0.000 0.991 108 R CA 0.714 56.810 56.100 -0.007 0.000 1.075 108 R CB -0.170 30.130 30.300 -0.001 0.000 1.040 108 R HN 0.213 nan 8.270 nan 0.000 0.526 109 E N 1.300 121.502 120.200 0.005 0.000 2.118 109 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 109 E C 1.796 178.406 176.600 0.016 0.000 0.992 109 E CA 1.127 57.539 56.400 0.021 0.000 0.804 109 E CB -0.044 29.675 29.700 0.033 0.000 0.741 109 E HN 0.258 nan 8.360 nan 0.000 0.458 110 I N 1.457 122.016 120.570 -0.018 0.000 2.194 110 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 110 I C 2.254 178.359 176.117 -0.020 0.000 1.093 110 I CA 1.614 62.885 61.300 -0.050 0.000 1.355 110 I CB -0.816 37.133 38.000 -0.085 0.000 1.046 110 I HN 0.187 nan 8.210 nan 0.000 0.413 111 R N 1.357 121.848 120.500 -0.015 0.000 2.449 111 R HA 0.074 4.414 4.340 -0.000 0.000 0.262 111 R C 1.604 177.909 176.300 0.008 0.000 1.006 111 R CA 0.104 56.200 56.100 -0.007 0.000 1.104 111 R CB -0.255 30.035 30.300 -0.016 0.000 1.206 111 R HN 0.400 nan 8.270 nan 0.000 0.538 112 R N -0.577 119.936 120.500 0.021 0.000 2.521 112 R HA 0.253 4.593 4.340 -0.000 0.000 0.289 112 R C 0.797 177.125 176.300 0.047 0.000 0.936 112 R CA -0.462 55.654 56.100 0.028 0.000 1.089 112 R CB 0.422 30.737 30.300 0.025 0.000 1.348 112 R HN -0.075 nan 8.270 nan 0.000 0.536 113 K N 0.661 121.102 120.400 0.069 0.000 2.348 113 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 113 K C 0.290 176.958 176.600 0.114 0.000 1.052 113 K CA 0.294 56.652 56.287 0.118 0.000 1.004 113 K CB 0.746 33.377 32.500 0.219 0.000 0.873 113 K HN 0.171 nan 8.250 nan 0.000 0.523 114 L N 3.390 124.659 121.223 0.076 0.000 2.599 114 L HA 0.281 4.621 4.340 -0.000 0.000 0.241 114 L C -0.167 176.722 176.870 0.033 0.000 1.207 114 L CA -0.517 54.359 54.840 0.060 0.000 0.987 114 L CB 0.500 42.585 42.059 0.043 0.000 1.318 114 L HN -0.141 nan 8.230 nan 0.000 0.458 115 R N 0.808 121.327 120.500 0.032 0.000 2.652 115 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 115 R C 0.463 176.773 176.300 0.016 0.000 1.129 115 R CA -0.391 55.721 56.100 0.019 0.000 1.200 115 R CB 0.500 30.811 30.300 0.019 0.000 1.146 115 R HN 0.366 nan 8.270 nan 0.000 0.581 116 A N 0.504 123.330 122.820 0.009 0.000 2.429 116 A HA 0.021 4.341 4.320 -0.000 0.000 0.242 116 A C 0.014 177.604 177.584 0.010 0.000 1.088 116 A CA 0.157 52.199 52.037 0.007 0.000 0.784 116 A CB 0.017 19.019 19.000 0.003 0.000 1.038 116 A HN 0.636 nan 8.150 nan 0.000 0.501 117 D N -0.244 120.161 120.400 0.009 0.000 2.607 117 D HA 0.237 4.877 4.640 -0.000 0.000 0.318 117 D C 1.200 177.504 176.300 0.007 0.000 1.212 117 D CA -0.369 53.637 54.000 0.010 0.000 0.861 117 D CB -0.101 40.707 40.800 0.013 0.000 1.064 117 D HN 0.511 nan 8.370 nan 0.000 0.500 118 R N 0.873 121.376 120.500 0.005 0.000 2.153 118 R HA -0.246 4.094 4.340 -0.000 0.000 0.252 118 R C 1.839 178.142 176.300 0.004 0.000 1.158 118 R CA 1.433 57.536 56.100 0.004 0.000 0.975 118 R CB -0.039 30.262 30.300 0.003 0.000 0.871 118 R HN 0.304 nan 8.270 nan 0.000 0.450 119 K N 0.737 121.139 120.400 0.005 0.000 2.077 119 K HA -0.234 4.086 4.320 -0.000 0.000 0.213 119 K C 2.038 178.641 176.600 0.005 0.000 1.051 119 K CA 1.922 58.212 56.287 0.004 0.000 0.929 119 K CB 0.013 32.516 32.500 0.005 0.000 0.715 119 K HN 0.220 nan 8.250 nan 0.000 0.451 120 R N -0.323 120.180 120.500 0.006 0.000 2.140 120 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 120 R C 2.398 178.703 176.300 0.007 0.000 1.059 120 R CA 0.641 56.745 56.100 0.008 0.000 1.000 120 R CB -0.123 30.183 30.300 0.011 0.000 0.910 120 R HN 0.228 nan 8.270 nan 0.000 0.455 121 I N 1.681 122.255 120.570 0.006 0.000 2.076 121 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 121 I C 1.805 177.924 176.117 0.003 0.000 1.059 121 I CA 1.533 62.835 61.300 0.004 0.000 1.317 121 I CB -0.442 37.559 38.000 0.002 0.000 1.037 121 I HN 0.122 nan 8.210 nan 0.000 0.398 122 D N 0.859 121.260 120.400 0.002 0.000 2.137 122 D HA -0.277 4.363 4.640 -0.000 0.000 0.189 122 D C 2.121 178.423 176.300 0.002 0.000 0.998 122 D CA 2.069 56.070 54.000 0.002 0.000 0.839 122 D CB -0.660 40.141 40.800 0.002 0.000 0.962 122 D HN 0.593 nan 8.370 nan 0.000 0.446 123 Q N 0.727 120.528 119.800 0.003 0.000 2.376 123 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 123 Q C 0.948 176.950 176.000 0.004 0.000 0.986 123 Q CA 1.678 57.483 55.803 0.003 0.000 0.886 123 Q CB -0.168 28.572 28.738 0.003 0.000 0.927 123 Q HN 0.206 nan 8.270 nan 0.000 0.457 124 D N 0.193 120.595 120.400 0.004 0.000 2.183 124 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 124 D C 1.866 178.168 176.300 0.003 0.000 0.962 124 D CA 0.520 54.523 54.000 0.004 0.000 0.849 124 D CB 0.115 40.918 40.800 0.005 0.000 0.978 124 D HN 0.142 nan 8.370 nan 0.000 0.488 125 R N 0.886 121.387 120.500 0.001 0.000 2.073 125 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 125 R C 2.180 178.481 176.300 0.001 0.000 1.134 125 R CA 1.198 57.298 56.100 0.000 0.000 0.952 125 R CB -1.010 29.290 30.300 -0.000 0.000 0.850 125 R HN 0.168 nan 8.270 nan 0.000 0.433 126 A N 1.503 124.323 122.820 0.001 0.000 1.986 126 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 126 A C 2.093 179.678 177.584 0.001 0.000 1.171 126 A CA 1.739 53.776 52.037 0.001 0.000 0.640 126 A CB -0.510 18.491 19.000 0.001 0.000 0.811 126 A HN 0.364 nan 8.150 nan 0.000 0.451 127 A N 0.547 123.368 122.820 0.002 0.000 2.247 127 A HA 0.164 4.484 4.320 -0.000 0.000 0.205 127 A C 1.384 178.969 177.584 0.002 0.000 1.261 127 A CA 1.179 53.218 52.037 0.003 0.000 0.853 127 A CB -0.714 18.289 19.000 0.004 0.000 0.793 127 A HN 0.710 nan 8.150 nan 0.000 0.487 128 E N 0.656 120.856 120.200 0.001 0.000 2.267 128 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 128 E C 1.340 177.940 176.600 0.001 0.000 0.998 128 E CA 0.873 57.273 56.400 0.001 0.000 0.830 128 E CB -0.545 29.155 29.700 0.000 0.000 0.751 128 E HN 0.511 nan 8.360 nan 0.000 0.491 129 R N 0.533 121.034 120.500 0.001 0.000 3.804 129 R HA -0.282 4.058 4.340 -0.000 0.000 0.286 129 R C 0.047 176.347 176.300 0.001 0.000 1.192 129 R CA 1.148 57.249 56.100 0.001 0.000 0.801 129 R CB -2.765 27.536 30.300 0.001 0.000 1.180 129 R HN 0.593 nan 8.270 nan 0.000 0.509 130 A N 0.435 123.255 122.820 0.000 0.000 2.510 130 A HA 0.417 4.737 4.320 -0.000 0.000 0.232 130 A C 1.058 178.642 177.584 0.000 0.000 1.715 130 A CA 0.833 52.870 52.037 0.000 0.000 1.612 130 A CB -0.688 18.312 19.000 -0.000 0.000 0.795 130 A HN 1.107 nan 8.150 nan 0.000 0.637 131 A N 1.141 123.961 122.820 0.000 0.000 3.453 131 A HA 0.452 4.772 4.320 -0.000 0.000 0.262 131 A C 0.909 178.494 177.584 0.000 0.000 1.026 131 A CA -0.404 51.633 52.037 0.000 0.000 0.938 131 A CB 0.214 19.214 19.000 0.000 0.000 1.246 131 A HN 0.453 nan 8.150 nan 0.000 0.546 132 K N 1.085 121.485 120.400 0.000 0.000 2.353 132 K HA 0.096 4.416 4.320 -0.000 0.000 0.191 132 K C -0.114 176.487 176.600 0.000 0.000 1.102 132 K CA 0.836 57.123 56.287 0.000 0.000 1.131 132 K CB -0.953 31.547 32.500 0.000 0.000 1.566 132 K HN 0.558 nan 8.250 nan 0.000 0.490 133 E N 1.088 121.288 120.200 0.000 0.000 7.289 133 E HA -0.184 4.166 4.350 -0.000 0.000 0.402 133 E C -1.146 175.454 176.600 -0.000 0.000 0.630 133 E CA 0.778 57.178 56.400 -0.000 0.000 0.967 133 E CB -0.606 29.094 29.700 -0.000 0.000 0.933 133 E HN 0.502 nan 8.360 nan 0.000 0.285 134 E N 0.617 120.817 120.200 -0.000 0.000 2.321 134 E HA 0.570 4.920 4.350 -0.000 0.000 0.281 134 E C -0.087 176.513 176.600 -0.000 0.000 0.910 134 E CA 0.092 56.492 56.400 -0.000 0.000 0.770 134 E CB 1.924 31.624 29.700 -0.000 0.000 1.225 134 E HN 0.565 nan 8.360 nan 0.000 0.417 135 A N 2.134 124.954 122.820 -0.000 0.000 3.552 135 A HA -0.149 4.171 4.320 -0.000 0.000 0.204 135 A C 1.392 178.976 177.584 -0.000 0.000 1.316 135 A CA 0.339 52.376 52.037 -0.001 0.000 1.186 135 A CB -0.815 18.185 19.000 -0.001 0.000 0.829 135 A HN 0.451 nan 8.150 nan 0.000 0.395 136 Q N 0.562 120.361 119.800 -0.000 0.000 2.061 136 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 136 Q C 1.075 177.075 176.000 -0.000 0.000 0.984 136 Q CA 2.495 58.298 55.803 -0.000 0.000 0.846 136 Q CB -0.028 28.710 28.738 -0.000 0.000 0.902 136 Q HN 0.652 nan 8.270 nan 0.000 0.421 137 K N -2.237 118.163 120.400 -0.000 0.000 2.349 137 K HA 0.718 5.038 4.320 -0.000 0.000 0.243 137 K C -1.693 174.907 176.600 -0.000 0.000 1.058 137 K CA -0.444 55.843 56.287 -0.000 0.000 0.871 137 K CB 1.747 34.247 32.500 -0.000 0.000 1.337 137 K HN 0.110 nan 8.250 nan 0.000 0.469 138 A N 0.000 122.820 122.820 -0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486