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 3l9e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPAKAVCVLR GDVSGTVFFD QQDEKSPVVV SGEVQGLTKG KHGFHVHEFG DATA SEQUENCE DNTNGcTSAG AHFNPEKQDH GGPSSAVRHV GDLGNIEAIE DSGVTKVSIQ DATA SEQUENCE DSQISLHGPN SIIGRTLVVH ADPDDLGLGG HELSKTTGNA GGRIAcGVIG DATA SEQUENCE LAKI 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 P HA 0.554 nan 4.420 nan 0.000 0.269 2 P C -1.378 175.992 177.300 0.117 0.000 1.209 2 P CA -0.376 62.777 63.100 0.088 0.000 0.776 2 P CB 0.547 32.283 31.700 0.060 0.000 0.876 3 A N 1.972 124.883 122.820 0.151 0.000 2.384 3 A HA 0.766 5.086 4.320 0.000 0.000 0.312 3 A C -0.652 176.984 177.584 0.087 0.000 1.113 3 A CA -0.542 51.569 52.037 0.123 0.000 0.779 3 A CB 1.365 20.433 19.000 0.114 0.000 1.307 3 A HN 0.510 nan 8.150 nan 0.000 0.436 4 K N -0.078 120.368 120.400 0.077 0.000 2.502 4 K HA 0.710 5.030 4.320 0.000 0.000 0.257 4 K C -1.110 175.560 176.600 0.116 0.000 0.938 4 K CA -0.406 55.949 56.287 0.112 0.000 0.819 4 K CB 2.263 34.831 32.500 0.113 0.000 1.333 4 K HN 1.114 nan 8.250 nan 0.000 0.434 5 A N 1.822 124.760 122.820 0.197 0.000 2.485 5 A HA 0.837 5.157 4.320 0.000 0.000 0.292 5 A C -1.643 176.140 177.584 0.332 0.000 1.147 5 A CA -0.693 51.459 52.037 0.192 0.000 0.750 5 A CB 2.075 21.115 19.000 0.067 0.000 1.331 5 A HN 0.434 nan 8.150 nan 0.000 0.419 6 V N -0.775 119.282 119.914 0.238 0.000 3.048 6 V HA 0.647 4.767 4.120 0.000 0.000 0.303 6 V C -1.499 174.650 176.094 0.092 0.000 1.214 6 V CA -0.301 62.084 62.300 0.143 0.000 0.984 6 V CB 1.730 33.596 31.823 0.072 0.000 1.054 6 V HN 1.703 nan 8.190 nan 0.000 0.430 7 C N 5.721 125.030 119.300 0.014 0.000 2.535 7 C HA 0.802 5.262 4.460 0.000 0.000 0.319 7 C C -0.876 174.069 174.990 -0.074 0.000 1.171 7 C CA -0.305 58.724 59.018 0.018 0.000 1.394 7 C CB 0.889 28.713 27.740 0.139 0.000 1.990 7 C HN 0.825 nan 8.230 nan 0.000 0.466 8 V N 7.496 127.377 119.914 -0.055 0.000 2.350 8 V HA 0.372 4.492 4.120 0.000 0.000 0.276 8 V C 0.135 176.204 176.094 -0.041 0.000 1.028 8 V CA -0.223 62.039 62.300 -0.062 0.000 0.860 8 V CB 1.221 33.016 31.823 -0.047 0.000 0.990 8 V HN 0.766 nan 8.190 nan 0.000 0.453 9 L N 6.459 127.657 121.223 -0.042 0.000 2.326 9 L HA 0.599 4.939 4.340 0.000 0.000 0.278 9 L C 0.344 177.195 176.870 -0.031 0.000 1.092 9 L CA -0.190 54.632 54.840 -0.030 0.000 0.810 9 L CB 0.761 42.809 42.059 -0.018 0.000 1.153 9 L HN 0.569 nan 8.230 nan 0.000 0.439 10 R N 1.631 122.112 120.500 -0.031 0.000 2.744 10 R HA 0.795 5.135 4.340 0.000 0.000 0.279 10 R C -0.074 176.207 176.300 -0.032 0.000 0.977 10 R CA -0.302 55.781 56.100 -0.029 0.000 0.906 10 R CB 2.271 32.555 30.300 -0.026 0.000 1.197 10 R HN 0.841 nan 8.270 nan 0.000 0.463 11 G N 1.236 110.019 108.800 -0.028 0.000 2.174 11 G HA2 -0.177 3.783 3.960 0.000 0.000 0.070 11 G HA3 -0.177 3.783 3.960 0.000 0.000 0.070 11 G C -0.551 174.336 174.900 -0.023 0.000 1.120 11 G CA -0.303 44.780 45.100 -0.028 0.000 1.194 11 G HN 0.498 nan 8.290 nan 0.000 0.435 12 D N 0.370 120.756 120.400 -0.023 0.000 2.305 12 D HA 0.282 4.922 4.640 0.000 0.000 0.206 12 D C 1.396 177.680 176.300 -0.026 0.000 0.974 12 D CA 1.528 55.517 54.000 -0.017 0.000 0.871 12 D CB 0.752 41.547 40.800 -0.008 0.000 0.947 12 D HN 0.845 nan 8.370 nan 0.000 0.516 13 V N -2.348 117.545 119.914 -0.036 0.000 3.155 13 V HA 0.858 4.978 4.120 0.000 0.000 0.313 13 V C -0.278 175.794 176.094 -0.037 0.000 1.162 13 V CA -0.880 61.394 62.300 -0.044 0.000 1.048 13 V CB 2.020 33.800 31.823 -0.072 0.000 1.092 13 V HN 0.008 nan 8.190 nan 0.000 0.447 14 S N -0.689 114.989 115.700 -0.036 0.000 2.704 14 S HA 1.071 5.541 4.470 0.000 0.000 0.296 14 S C -0.029 174.549 174.600 -0.036 0.000 1.138 14 S CA -0.292 57.888 58.200 -0.033 0.000 0.875 14 S CB 1.473 64.657 63.200 -0.027 0.000 1.151 14 S HN 2.528 nan 8.310 nan 0.000 0.500 15 G N -0.574 108.201 108.800 -0.040 0.000 2.321 15 G HA2 0.475 4.435 3.960 0.000 0.000 0.298 15 G HA3 0.475 4.435 3.960 0.000 0.000 0.298 15 G C -1.741 173.107 174.900 -0.087 0.000 1.385 15 G CA -0.594 44.474 45.100 -0.052 0.000 0.856 15 G HN 0.896 nan 8.290 nan 0.000 0.584 16 T N 0.120 114.592 114.554 -0.137 0.000 2.937 16 T HA 0.596 4.946 4.350 0.000 0.000 0.297 16 T C -0.700 173.739 174.700 -0.435 0.000 0.991 16 T CA -0.426 61.496 62.100 -0.296 0.000 0.990 16 T CB 1.722 70.400 68.868 -0.317 0.000 0.991 16 T HN 0.751 nan 8.240 nan 0.000 0.440 17 V N 4.292 123.927 119.914 -0.465 0.000 2.448 17 V HA 0.592 4.712 4.120 0.000 0.000 0.295 17 V C -0.851 174.855 176.094 -0.647 0.000 1.025 17 V CA -0.866 61.167 62.300 -0.446 0.000 0.859 17 V CB 1.001 32.698 31.823 -0.211 0.000 0.988 17 V HN 0.794 nan 8.190 nan 0.000 0.431 18 F N 4.109 123.885 119.950 -0.290 0.000 2.425 18 F HA 0.725 5.252 4.527 0.000 0.000 0.331 18 F C -0.330 175.211 175.800 -0.432 0.000 1.085 18 F CA -0.631 57.247 58.000 -0.204 0.000 1.028 18 F CB 1.486 40.435 39.000 -0.085 0.000 1.177 18 F HN 0.286 nan 8.300 nan 0.000 0.487 19 F N 1.085 121.159 119.950 0.208 0.000 2.507 19 F HA 0.381 4.908 4.527 -0.000 0.000 0.328 19 F C -0.547 175.313 175.800 0.100 0.000 1.136 19 F CA -0.928 57.144 58.000 0.121 0.000 0.930 19 F CB 1.455 40.491 39.000 0.060 0.000 1.166 19 F HN 0.339 nan 8.300 nan 0.000 0.436 20 D N 2.887 123.422 120.400 0.226 0.000 2.649 20 D HA 0.239 4.879 4.640 0.000 0.000 0.249 20 D C -1.240 175.136 176.300 0.127 0.000 1.112 20 D CA -0.384 53.703 54.000 0.145 0.000 0.850 20 D CB 2.683 43.537 40.800 0.089 0.000 1.399 20 D HN 0.550 nan 8.370 nan 0.000 0.503 21 Q N 1.984 121.851 119.800 0.113 0.000 2.275 21 Q HA 0.104 4.444 4.340 0.000 0.000 0.266 21 Q C 0.134 176.204 176.000 0.116 0.000 1.002 21 Q CA -0.450 55.422 55.803 0.114 0.000 0.761 21 Q CB 2.169 30.978 28.738 0.118 0.000 1.255 21 Q HN 0.247 nan 8.270 nan 0.000 0.446 22 Q N 2.022 121.876 119.800 0.090 0.000 2.049 22 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 22 Q C -0.409 175.635 176.000 0.072 0.000 0.971 22 Q CA 1.774 57.620 55.803 0.071 0.000 0.833 22 Q CB 0.620 29.388 28.738 0.049 0.000 0.896 22 Q HN 0.600 nan 8.270 nan 0.000 0.434 23 D N -1.837 118.608 120.400 0.075 0.000 2.493 23 D HA 0.114 4.754 4.640 0.000 0.000 0.239 23 D C 0.043 176.393 176.300 0.083 0.000 1.049 23 D CA -0.383 53.648 54.000 0.051 0.000 1.008 23 D CB 1.289 42.105 40.800 0.027 0.000 1.398 23 D HN 0.016 nan 8.370 nan 0.000 0.513 24 E N 0.002 120.210 120.200 0.013 0.000 2.204 24 E HA -0.118 4.232 4.350 0.000 0.000 0.195 24 E C 0.919 177.562 176.600 0.071 0.000 0.990 24 E CA 1.078 57.505 56.400 0.044 0.000 0.821 24 E CB 0.218 29.863 29.700 -0.091 0.000 0.750 24 E HN 0.169 nan 8.360 nan 0.000 0.477 25 K N 0.091 120.517 120.400 0.043 0.000 2.374 25 K HA 0.188 4.508 4.320 0.000 0.000 0.196 25 K C 0.006 176.635 176.600 0.048 0.000 1.023 25 K CA -0.137 56.174 56.287 0.040 0.000 1.103 25 K CB 0.825 33.339 32.500 0.023 0.000 0.848 25 K HN -0.092 nan 8.250 nan 0.000 0.528 26 S N 1.913 117.650 115.700 0.061 0.000 2.646 26 S HA 0.326 4.796 4.470 0.000 0.000 0.276 26 S C -2.402 172.241 174.600 0.072 0.000 1.222 26 S CA -1.294 56.943 58.200 0.061 0.000 1.014 26 S CB 1.221 64.459 63.200 0.063 0.000 0.991 26 S HN -0.044 nan 8.310 nan 0.000 0.533 27 P HA 0.228 nan 4.420 nan 0.000 0.272 27 P C -1.164 176.189 177.300 0.089 0.000 1.240 27 P CA -0.472 62.671 63.100 0.072 0.000 0.791 27 P CB 0.362 32.098 31.700 0.061 0.000 0.978 28 V N 1.711 121.690 119.914 0.107 0.000 2.394 28 V HA 0.174 4.294 4.120 0.000 0.000 0.282 28 V C 0.121 176.299 176.094 0.139 0.000 1.031 28 V CA -0.564 61.819 62.300 0.139 0.000 0.881 28 V CB 1.580 33.511 31.823 0.180 0.000 0.982 28 V HN 0.197 nan 8.190 nan 0.000 0.451 29 V N 6.222 126.209 119.914 0.123 0.000 2.385 29 V HA 0.305 4.425 4.120 0.000 0.000 0.269 29 V C 0.060 176.205 176.094 0.084 0.000 1.043 29 V CA -0.406 61.947 62.300 0.089 0.000 0.906 29 V CB 1.432 33.290 31.823 0.058 0.000 0.995 29 V HN 0.624 nan 8.190 nan 0.000 0.467 30 V N 5.292 125.239 119.914 0.055 0.000 2.394 30 V HA 0.721 4.841 4.120 0.000 0.000 0.282 30 V C 0.328 176.387 176.094 -0.058 0.000 1.031 30 V CA -0.063 62.200 62.300 -0.060 0.000 0.881 30 V CB 1.358 33.177 31.823 -0.007 0.000 0.982 30 V HN 1.043 nan 8.190 nan 0.000 0.451 31 S N 2.749 118.406 115.700 -0.072 0.000 2.720 31 S HA 1.040 5.510 4.470 0.000 0.000 0.287 31 S C -0.113 174.536 174.600 0.082 0.000 1.168 31 S CA -0.090 58.117 58.200 0.012 0.000 0.832 31 S CB 2.000 65.227 63.200 0.045 0.000 1.166 31 S HN 2.080 nan 8.310 nan 0.000 0.493 32 G N 0.099 108.986 108.800 0.145 0.000 2.352 32 G HA2 0.294 4.254 3.960 0.000 0.000 0.324 32 G HA3 0.294 4.254 3.960 0.000 0.000 0.324 32 G C -1.927 172.991 174.900 0.030 0.000 1.249 32 G CA -0.414 44.786 45.100 0.165 0.000 1.053 32 G HN 1.004 nan 8.290 nan 0.000 0.492 33 E N -1.581 118.615 120.200 -0.007 0.000 2.356 33 E HA 0.590 4.940 4.350 0.000 0.000 0.275 33 E C -1.241 175.328 176.600 -0.052 0.000 0.904 33 E CA -1.001 55.380 56.400 -0.031 0.000 0.757 33 E CB 2.996 32.693 29.700 -0.006 0.000 1.232 33 E HN 0.525 nan 8.360 nan 0.000 0.442 34 V N 1.975 121.850 119.914 -0.065 0.000 2.495 34 V HA 0.271 4.391 4.120 0.000 0.000 0.298 34 V C -0.774 175.283 176.094 -0.061 0.000 1.031 34 V CA -0.803 61.459 62.300 -0.063 0.000 0.871 34 V CB 1.563 33.339 31.823 -0.079 0.000 0.988 34 V HN 0.612 nan 8.190 nan 0.000 0.432 35 Q N 2.460 122.229 119.800 -0.051 0.000 2.325 35 Q HA 0.642 4.982 4.340 0.000 0.000 0.262 35 Q C 0.817 176.788 176.000 -0.049 0.000 0.968 35 Q CA 0.192 55.969 55.803 -0.043 0.000 0.877 35 Q CB 1.726 30.446 28.738 -0.029 0.000 1.253 35 Q HN 1.136 nan 8.270 nan 0.000 0.448 36 G N 1.648 110.419 108.800 -0.049 0.000 2.168 36 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 36 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 36 G C -0.398 174.466 174.900 -0.060 0.000 0.997 36 G CA -0.766 44.308 45.100 -0.043 0.000 0.658 36 G HN 0.411 nan 8.290 nan 0.000 0.513 37 L N 2.650 123.812 121.223 -0.101 0.000 2.485 37 L HA 0.434 4.774 4.340 0.000 0.000 0.275 37 L C 1.734 178.590 176.870 -0.024 0.000 1.207 37 L CA 0.733 55.471 54.840 -0.170 0.000 0.855 37 L CB 0.421 42.318 42.059 -0.271 0.000 1.114 37 L HN 0.491 nan 8.230 nan 0.000 0.485 38 T N 1.315 115.915 114.554 0.077 0.000 2.926 38 T HA 0.120 4.471 4.350 0.000 0.000 0.307 38 T C 0.341 175.176 174.700 0.226 0.000 1.059 38 T CA -0.838 61.358 62.100 0.160 0.000 1.122 38 T CB 0.268 69.245 68.868 0.180 0.000 0.972 38 T HN 0.518 nan 8.240 nan 0.000 0.545 39 K N 1.515 121.985 120.400 0.116 0.000 2.530 39 K HA 0.331 4.651 4.320 0.000 0.000 0.280 39 K C 0.851 177.500 176.600 0.082 0.000 1.004 39 K CA 1.222 57.560 56.287 0.085 0.000 1.071 39 K CB -0.752 31.775 32.500 0.045 0.000 0.876 39 K HN 1.175 nan 8.250 nan 0.000 0.487 40 G N 2.778 111.618 108.800 0.068 0.000 2.422 40 G HA2 -0.156 3.804 3.960 0.000 0.000 0.607 40 G HA3 -0.156 3.804 3.960 0.000 0.000 0.607 40 G C -1.469 173.437 174.900 0.009 0.000 1.270 40 G CA -0.862 44.243 45.100 0.008 0.000 0.992 40 G HN 0.563 nan 8.290 nan 0.000 0.499 41 K N 0.821 121.179 120.400 -0.069 0.000 2.276 41 K HA 0.497 4.817 4.320 0.000 0.000 0.283 41 K C -0.523 175.964 176.600 -0.187 0.000 1.044 41 K CA -0.387 55.873 56.287 -0.045 0.000 0.944 41 K CB 0.663 33.152 32.500 -0.018 0.000 1.012 41 K HN 0.519 nan 8.250 nan 0.000 0.472 42 H N 0.794 119.892 119.070 0.046 0.000 2.547 42 H HA 0.147 4.703 4.556 0.000 0.000 0.342 42 H C 0.230 175.624 175.328 0.110 0.000 1.048 42 H CA -0.888 55.215 56.048 0.092 0.000 1.204 42 H CB 1.816 31.630 29.762 0.087 0.000 1.493 42 H HN 0.861 nan 8.280 nan 0.000 0.511 43 G N 2.069 111.005 108.800 0.227 0.000 2.321 43 G HA2 0.100 4.060 3.960 0.000 0.000 0.237 43 G HA3 0.100 4.060 3.960 0.000 0.000 0.237 43 G C -0.860 174.055 174.900 0.025 0.000 1.282 43 G CA 0.165 45.314 45.100 0.082 0.000 0.886 43 G HN 0.439 nan 8.290 nan 0.000 0.528 44 F N 2.937 122.521 119.950 -0.611 0.000 2.716 44 F HA 0.476 5.003 4.527 -0.000 0.000 0.354 44 F C -0.494 175.039 175.800 -0.445 0.000 1.168 44 F CA -0.915 56.896 58.000 -0.315 0.000 1.045 44 F CB 1.154 40.086 39.000 -0.113 0.000 1.311 44 F HN 0.614 nan 8.300 nan 0.000 0.477 45 H N 2.960 121.977 119.070 -0.089 0.000 2.851 45 H HA 0.606 5.162 4.556 0.000 0.000 0.372 45 H C -1.178 174.118 175.328 -0.052 0.000 1.158 45 H CA -1.290 54.684 56.048 -0.122 0.000 1.159 45 H CB 2.131 31.701 29.762 -0.320 0.000 1.757 45 H HN 0.212 nan 8.280 nan 0.000 0.546 46 V N 3.579 123.535 119.914 0.070 0.000 2.408 46 V HA 0.086 4.207 4.120 0.000 0.000 0.267 46 V C 0.325 176.510 176.094 0.151 0.000 1.047 46 V CA -0.287 62.060 62.300 0.078 0.000 0.937 46 V CB -0.043 31.785 31.823 0.008 0.000 0.999 46 V HN 0.753 nan 8.190 nan 0.000 0.472 47 H N 2.758 121.858 119.070 0.051 0.000 2.495 47 H HA 0.208 4.764 4.556 0.000 0.000 0.350 47 H C 0.917 176.211 175.328 -0.057 0.000 1.202 47 H CA -0.362 55.729 56.048 0.071 0.000 1.322 47 H CB 2.085 31.908 29.762 0.102 0.000 1.544 47 H HN 0.740 nan 8.280 nan 0.000 0.565 48 E N 1.490 121.657 120.200 -0.056 0.000 2.047 48 E HA -0.097 4.253 4.350 0.000 0.000 0.191 48 E C -0.456 175.851 176.600 -0.488 0.000 0.987 48 E CA 0.987 57.160 56.400 -0.378 0.000 0.799 48 E CB 0.253 29.509 29.700 -0.739 0.000 0.752 48 E HN 0.250 nan 8.360 nan 0.000 0.449 49 F N -0.527 119.441 119.950 0.030 0.000 2.443 49 F HA 0.427 4.954 4.527 0.000 0.000 0.335 49 F C 0.944 176.726 175.800 -0.031 0.000 1.104 49 F CA -0.759 57.234 58.000 -0.012 0.000 1.013 49 F CB 1.791 40.794 39.000 0.005 0.000 1.136 49 F HN -0.109 nan 8.300 nan 0.000 0.470 50 G N 1.300 110.184 108.800 0.139 0.000 3.581 50 G HA2 0.109 4.069 3.960 0.000 0.000 0.255 50 G HA3 0.109 4.069 3.960 0.000 0.000 0.255 50 G C -0.810 174.122 174.900 0.052 0.000 1.121 50 G CA -0.115 45.014 45.100 0.049 0.000 1.739 50 G HN 0.501 nan 8.290 nan 0.000 0.646 51 D N 0.380 120.828 120.400 0.079 0.000 2.453 51 D HA 0.126 4.766 4.640 0.000 0.000 0.238 51 D C 0.033 176.344 176.300 0.018 0.000 1.088 51 D CA -0.712 53.308 54.000 0.034 0.000 0.854 51 D CB 1.146 41.954 40.800 0.014 0.000 1.076 51 D HN 0.081 nan 8.370 nan 0.000 0.533 52 N N 1.996 120.695 118.700 -0.001 0.000 2.321 52 N HA -0.014 4.726 4.740 0.000 0.000 0.242 52 N C 1.158 176.659 175.510 -0.014 0.000 1.141 52 N CA 0.163 53.207 53.050 -0.010 0.000 0.864 52 N CB 0.315 38.794 38.487 -0.014 0.000 1.100 52 N HN 0.362 nan 8.380 nan 0.000 0.510 53 T N -3.274 111.269 114.554 -0.017 0.000 2.951 53 T HA -0.038 4.312 4.350 0.000 0.000 0.268 53 T C 0.806 175.496 174.700 -0.018 0.000 1.073 53 T CA 0.733 62.821 62.100 -0.020 0.000 1.134 53 T CB -0.144 68.707 68.868 -0.028 0.000 0.884 53 T HN 0.103 nan 8.240 nan 0.000 0.479 54 N N 0.930 119.621 118.700 -0.015 0.000 2.765 54 N HA 0.413 5.153 4.740 0.000 0.000 0.277 54 N C 0.797 176.299 175.510 -0.014 0.000 1.750 54 N CA 0.490 53.532 53.050 -0.013 0.000 0.827 54 N CB 0.332 38.812 38.487 -0.010 0.000 1.200 54 N HN 0.487 nan 8.380 nan 0.000 0.494 55 G N 0.928 109.717 108.800 -0.018 0.000 2.634 55 G HA2 -0.379 3.581 3.960 0.000 0.000 0.309 55 G HA3 -0.379 3.581 3.960 0.000 0.000 0.309 55 G C 0.977 175.857 174.900 -0.034 0.000 1.265 55 G CA 0.524 45.608 45.100 -0.025 0.000 0.998 55 G HN 0.527 nan 8.290 nan 0.000 0.551 56 c N 0.542 119.111 118.600 -0.051 0.000 2.696 56 c HA 0.319 4.889 4.570 0.000 0.000 0.264 56 c C 2.962 177.010 174.090 -0.069 0.000 1.288 56 c CA 1.286 57.565 56.329 -0.085 0.000 1.717 56 c CB -1.169 41.259 42.510 -0.137 0.000 1.893 56 c HN 0.782 nan 8.230 nan 0.000 0.577 57 T N 1.702 116.239 114.554 -0.028 0.000 2.821 57 T HA -0.123 4.227 4.350 0.000 0.000 0.267 57 T C 1.916 176.640 174.700 0.040 0.000 1.046 57 T CA 1.959 64.062 62.100 0.006 0.000 1.139 57 T CB -0.290 68.584 68.868 0.010 0.000 0.871 57 T HN 0.727 nan 8.240 nan 0.000 0.454 58 S N 1.595 117.314 115.700 0.031 0.000 2.603 58 S HA 0.237 4.707 4.470 0.000 0.000 0.229 58 S C 2.120 176.802 174.600 0.136 0.000 0.972 58 S CA 0.427 58.658 58.200 0.053 0.000 0.935 58 S CB -0.394 62.811 63.200 0.008 0.000 0.769 58 S HN 0.484 nan 8.310 nan 0.000 0.536 59 A N 1.502 124.397 122.820 0.125 0.000 2.172 59 A HA 0.468 4.788 4.320 0.000 0.000 0.216 59 A C 1.621 179.401 177.584 0.327 0.000 1.154 59 A CA 0.704 52.851 52.037 0.182 0.000 0.701 59 A CB -1.320 17.692 19.000 0.021 0.000 0.789 59 A HN 1.355 nan 8.150 nan 0.000 0.465 60 G N -1.602 107.407 108.800 0.348 0.000 2.645 60 G HA2 0.212 4.172 3.960 0.000 0.000 0.239 60 G HA3 0.212 4.172 3.960 0.000 0.000 0.239 60 G C 0.421 175.503 174.900 0.303 0.000 1.331 60 G CA -0.121 45.188 45.100 0.348 0.000 0.890 60 G HN 1.638 nan 8.290 nan 0.000 0.572 61 A N -1.170 121.722 122.820 0.120 0.000 2.250 61 A HA 0.710 5.030 4.320 0.000 0.000 0.283 61 A C 0.584 178.055 177.584 -0.188 0.000 1.206 61 A CA 0.378 52.394 52.037 -0.035 0.000 0.840 61 A CB -0.020 18.885 19.000 -0.158 0.000 1.220 61 A HN 1.037 nan 8.150 nan 0.000 0.505 62 H N -1.048 117.711 119.070 -0.518 0.000 2.972 62 H HA 0.073 4.630 4.556 0.000 0.000 0.343 62 H C -0.451 174.684 175.328 -0.322 0.000 1.054 62 H CA -0.158 55.561 56.048 -0.549 0.000 1.412 62 H CB 0.262 29.782 29.762 -0.403 0.000 1.385 62 H HN 0.486 nan 8.280 nan 0.000 0.600 63 F N 3.646 123.484 119.950 -0.187 0.000 2.571 63 F HA -0.042 4.484 4.527 -0.000 0.000 0.390 63 F C 0.182 175.889 175.800 -0.155 0.000 1.043 63 F CA -0.326 57.565 58.000 -0.181 0.000 1.164 63 F CB -0.179 38.743 39.000 -0.130 0.000 1.049 63 F HN 0.494 nan 8.300 nan 0.000 0.552 64 N N 8.009 126.389 118.700 -0.534 0.000 2.697 64 N HA 0.299 5.039 4.740 0.000 0.000 0.253 64 N C -2.296 172.965 175.510 -0.414 0.000 1.604 64 N CA -1.504 51.260 53.050 -0.477 0.000 0.772 64 N CB 0.680 38.878 38.487 -0.481 0.000 1.267 64 N HN 0.231 nan 8.380 nan 0.000 0.510 65 P HA -0.010 nan 4.420 nan 0.000 0.226 65 P C 0.617 177.812 177.300 -0.176 0.000 1.153 65 P CA 0.857 63.770 63.100 -0.313 0.000 0.777 65 P CB 0.685 32.186 31.700 -0.333 0.000 0.794 66 E N -0.106 119.988 120.200 -0.176 0.000 2.474 66 E HA 0.033 4.383 4.350 0.000 0.000 0.194 66 E C 0.224 176.788 176.600 -0.060 0.000 1.041 66 E CA 0.063 56.407 56.400 -0.094 0.000 0.874 66 E CB -0.348 29.303 29.700 -0.082 0.000 0.914 66 E HN -0.152 nan 8.360 nan 0.000 0.498 67 K N 1.279 121.637 120.400 -0.069 0.000 3.419 67 K HA -0.175 4.145 4.320 0.000 0.000 0.272 67 K C -0.602 176.006 176.600 0.014 0.000 0.973 67 K CA 0.522 56.790 56.287 -0.033 0.000 0.749 67 K CB -1.526 30.954 32.500 -0.033 0.000 1.403 67 K HN 0.223 nan 8.250 nan 0.000 0.456 68 Q N 0.288 120.126 119.800 0.063 0.000 2.252 68 Q HA 0.322 4.662 4.340 0.000 0.000 0.256 68 Q C 0.262 176.327 176.000 0.108 0.000 1.020 68 Q CA -0.667 55.168 55.803 0.054 0.000 0.913 68 Q CB 1.033 29.773 28.738 0.004 0.000 1.286 68 Q HN 0.109 nan 8.270 nan 0.000 0.480 69 D N 0.642 121.039 120.400 -0.004 0.000 2.382 69 D HA 0.025 4.665 4.640 0.000 0.000 0.240 69 D C -0.045 176.030 176.300 -0.375 0.000 1.146 69 D CA 0.168 54.134 54.000 -0.057 0.000 0.897 69 D CB 0.404 41.173 40.800 -0.052 0.000 1.197 69 D HN 0.378 nan 8.370 nan 0.000 0.432 70 H N -0.720 118.008 119.070 -0.570 0.000 2.815 70 H HA 0.420 4.976 4.556 0.000 0.000 0.350 70 H C 0.220 175.347 175.328 -0.335 0.000 1.080 70 H CA 0.542 56.142 56.048 -0.747 0.000 1.433 70 H CB 0.487 30.072 29.762 -0.294 0.000 1.432 70 H HN 0.379 nan 8.280 nan 0.000 0.592 71 G N 1.914 110.179 108.800 -0.890 0.000 2.788 71 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 71 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 71 G C -0.283 174.290 174.900 -0.546 0.000 1.392 71 G CA -0.584 44.190 45.100 -0.544 0.000 0.810 71 G HN 0.902 nan 8.290 nan 0.000 0.508 72 G N -0.711 107.945 108.800 -0.240 0.000 2.634 72 G HA2 0.484 4.444 3.960 0.000 0.000 0.255 72 G HA3 0.484 4.444 3.960 0.000 0.000 0.255 72 G C -0.851 173.989 174.900 -0.099 0.000 1.205 72 G CA -0.606 44.421 45.100 -0.120 0.000 0.884 72 G HN 0.360 nan 8.290 nan 0.000 0.549 73 P HA -0.095 nan 4.420 nan 0.000 0.220 73 P C 1.664 178.953 177.300 -0.018 0.000 1.148 73 P CA 1.629 64.723 63.100 -0.011 0.000 0.803 73 P CB 0.177 31.897 31.700 0.033 0.000 0.782 74 S N -2.361 113.326 115.700 -0.022 0.000 2.548 74 S HA 0.113 4.583 4.470 0.000 0.000 0.215 74 S C 0.975 175.554 174.600 -0.036 0.000 0.976 74 S CA -0.323 57.865 58.200 -0.021 0.000 0.908 74 S CB -0.845 62.347 63.200 -0.013 0.000 0.781 74 S HN -0.070 nan 8.310 nan 0.000 0.519 75 S N 1.916 117.582 115.700 -0.058 0.000 2.549 75 S HA 0.532 5.002 4.470 0.000 0.000 0.283 75 S C 1.494 176.055 174.600 -0.065 0.000 1.320 75 S CA 0.011 58.169 58.200 -0.070 0.000 1.058 75 S CB 1.091 64.226 63.200 -0.108 0.000 0.882 75 S HN 0.603 nan 8.310 nan 0.000 0.498 76 A N 3.635 126.422 122.820 -0.054 0.000 1.940 76 A HA 0.019 4.339 4.320 0.000 0.000 0.219 76 A C 0.816 178.365 177.584 -0.057 0.000 1.176 76 A CA 1.027 53.036 52.037 -0.046 0.000 0.631 76 A CB -0.183 18.795 19.000 -0.037 0.000 0.814 76 A HN 0.601 nan 8.150 nan 0.000 0.446 77 V N 1.370 121.240 119.914 -0.075 0.000 2.347 77 V HA 0.557 4.677 4.120 0.000 0.000 0.280 77 V C -0.017 175.990 176.094 -0.146 0.000 1.021 77 V CA -0.469 61.776 62.300 -0.091 0.000 0.847 77 V CB 0.608 32.383 31.823 -0.079 0.000 0.990 77 V HN 0.762 nan 8.190 nan 0.000 0.444 78 R N 2.235 122.642 120.500 -0.155 0.000 2.752 78 R HA 0.604 4.944 4.340 0.000 0.000 0.271 78 R C -1.109 175.091 176.300 -0.167 0.000 1.026 78 R CA -1.085 54.872 56.100 -0.238 0.000 0.901 78 R CB 1.392 31.581 30.300 -0.186 0.000 1.243 78 R HN 0.632 nan 8.270 nan 0.000 0.463 79 H N -0.344 118.670 119.070 -0.094 0.000 2.551 79 H HA 0.134 4.690 4.556 -0.000 0.000 0.358 79 H C 1.030 176.293 175.328 -0.109 0.000 1.151 79 H CA -0.735 55.258 56.048 -0.092 0.000 1.374 79 H CB 1.664 31.418 29.762 -0.013 0.000 1.473 79 H HN 0.268 nan 8.280 nan 0.000 0.574 80 V N 2.179 122.059 119.914 -0.056 0.000 2.332 80 V HA -0.212 3.908 4.120 0.000 0.000 0.248 80 V C 2.299 178.426 176.094 0.055 0.000 1.055 80 V CA 2.348 64.600 62.300 -0.080 0.000 1.038 80 V CB -0.717 30.932 31.823 -0.290 0.000 0.651 80 V HN 1.075 nan 8.190 nan 0.000 0.450 81 G N -0.667 108.193 108.800 0.100 0.000 2.848 81 G HA2 -0.081 3.879 3.960 0.000 0.000 0.208 81 G HA3 -0.081 3.879 3.960 0.000 0.000 0.208 81 G C 0.176 175.144 174.900 0.113 0.000 1.152 81 G CA -0.060 45.134 45.100 0.157 0.000 0.789 81 G HN 0.443 nan 8.290 nan 0.000 0.531 82 D N 0.833 121.300 120.400 0.111 0.000 2.416 82 D HA 0.189 4.830 4.640 0.000 0.000 0.240 82 D C 1.067 177.441 176.300 0.124 0.000 1.250 82 D CA 0.061 54.133 54.000 0.121 0.000 0.967 82 D CB 0.931 41.710 40.800 -0.034 0.000 1.059 82 D HN 0.149 nan 8.370 nan 0.000 0.512 83 L N 1.193 122.521 121.223 0.175 0.000 2.818 83 L HA 0.257 4.597 4.340 0.000 0.000 0.243 83 L C 1.593 178.584 176.870 0.201 0.000 1.185 83 L CA -0.349 54.609 54.840 0.196 0.000 0.988 83 L CB -0.232 41.993 42.059 0.276 0.000 1.292 83 L HN 0.503 nan 8.230 nan 0.000 0.519 84 G N 1.455 110.350 108.800 0.158 0.000 2.536 84 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 84 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 84 G C -0.249 174.714 174.900 0.105 0.000 1.152 84 G CA 0.053 45.229 45.100 0.126 0.000 0.970 84 G HN 0.465 nan 8.290 nan 0.000 0.549 85 N N 0.183 118.929 118.700 0.077 0.000 2.240 85 N HA 0.644 5.384 4.740 0.000 0.000 0.302 85 N C -0.184 175.304 175.510 -0.037 0.000 1.106 85 N CA -0.289 52.793 53.050 0.053 0.000 0.778 85 N CB 2.096 40.611 38.487 0.047 0.000 1.431 85 N HN 0.879 nan 8.380 nan 0.000 0.479 86 I N -2.141 118.377 120.570 -0.086 0.000 2.412 86 I HA 0.564 4.734 4.170 0.000 0.000 0.296 86 I C -0.547 175.556 176.117 -0.023 0.000 0.987 86 I CA -0.627 60.559 61.300 -0.189 0.000 1.180 86 I CB 1.826 39.551 38.000 -0.458 0.000 1.340 86 I HN 0.451 nan 8.210 nan 0.000 0.455 87 E N 4.774 124.957 120.200 -0.029 0.000 2.165 87 E HA 0.663 5.013 4.350 0.000 0.000 0.266 87 E C -0.941 175.673 176.600 0.024 0.000 0.889 87 E CA -0.941 55.477 56.400 0.031 0.000 0.756 87 E CB 1.829 31.535 29.700 0.009 0.000 1.131 87 E HN 0.898 nan 8.360 nan 0.000 0.411 88 A N 4.650 127.515 122.820 0.076 0.000 2.328 88 A HA 0.203 4.523 4.320 0.000 0.000 0.284 88 A C 0.656 178.260 177.584 0.034 0.000 1.160 88 A CA -0.369 51.694 52.037 0.042 0.000 0.818 88 A CB 0.476 19.511 19.000 0.060 0.000 1.087 88 A HN 0.875 nan 8.150 nan 0.000 0.504 89 I N 0.985 121.562 120.570 0.013 0.000 2.546 89 I HA -0.016 4.154 4.170 0.000 0.000 0.255 89 I C 0.982 177.108 176.117 0.014 0.000 1.163 89 I CA 1.524 62.829 61.300 0.009 0.000 1.457 89 I CB -0.064 37.936 38.000 0.000 0.000 1.092 89 I HN 0.851 nan 8.210 nan 0.000 0.434 90 E N -1.631 118.578 120.200 0.016 0.000 2.454 90 E HA 0.285 4.635 4.350 0.000 0.000 0.279 90 E C -1.291 175.323 176.600 0.022 0.000 1.029 90 E CA -0.976 55.435 56.400 0.017 0.000 0.831 90 E CB 0.446 30.152 29.700 0.009 0.000 1.405 90 E HN -0.201 nan 8.360 nan 0.000 0.463 91 D N 0.910 121.323 120.400 0.022 0.000 2.372 91 D HA 0.089 4.729 4.640 0.000 0.000 0.243 91 D C -0.046 176.259 176.300 0.009 0.000 1.121 91 D CA 1.157 55.169 54.000 0.022 0.000 0.898 91 D CB 1.018 41.832 40.800 0.022 0.000 1.202 91 D HN 0.699 nan 8.370 nan 0.000 0.428 92 S N -0.877 114.825 115.700 0.003 0.000 3.491 92 S HA -0.120 4.350 4.470 0.000 0.000 0.371 92 S C 0.551 175.146 174.600 -0.007 0.000 0.980 92 S CA 0.557 58.755 58.200 -0.005 0.000 1.204 92 S CB -1.918 61.281 63.200 -0.001 0.000 0.915 92 S HN 0.702 nan 8.310 nan 0.000 0.482 93 G N -0.681 108.113 108.800 -0.011 0.000 3.122 93 G HA2 0.715 4.675 3.960 0.000 0.000 0.180 93 G HA3 0.715 4.675 3.960 0.000 0.000 0.180 93 G C -0.548 174.339 174.900 -0.021 0.000 1.279 93 G CA -0.209 44.883 45.100 -0.013 0.000 0.987 93 G HN 1.337 nan 8.290 nan 0.000 0.589 94 V N -0.087 119.814 119.914 -0.022 0.000 2.540 94 V HA 0.706 4.826 4.120 0.000 0.000 0.302 94 V C -0.770 175.303 176.094 -0.035 0.000 1.035 94 V CA -0.394 61.889 62.300 -0.028 0.000 0.873 94 V CB 1.882 33.693 31.823 -0.019 0.000 0.992 94 V HN 0.689 nan 8.190 nan 0.000 0.428 95 T N 7.090 121.613 114.554 -0.051 0.000 2.791 95 T HA 0.448 4.798 4.350 0.000 0.000 0.288 95 T C -0.494 174.159 174.700 -0.078 0.000 0.999 95 T CA -0.665 61.397 62.100 -0.064 0.000 0.952 95 T CB 0.961 69.779 68.868 -0.082 0.000 0.938 95 T HN 0.576 nan 8.240 nan 0.000 0.444 96 K N 2.545 122.905 120.400 -0.067 0.000 2.350 96 K HA 0.322 4.643 4.320 0.000 0.000 0.279 96 K C -0.151 176.380 176.600 -0.115 0.000 1.027 96 K CA -0.335 55.911 56.287 -0.068 0.000 0.969 96 K CB 1.003 33.475 32.500 -0.046 0.000 0.954 96 K HN 0.337 nan 8.250 nan 0.000 0.474 97 V N 1.800 121.640 119.914 -0.124 0.000 2.407 97 V HA 0.227 4.347 4.120 0.000 0.000 0.278 97 V C 0.434 176.464 176.094 -0.108 0.000 1.037 97 V CA -0.406 61.782 62.300 -0.187 0.000 0.900 97 V CB 1.385 33.084 31.823 -0.207 0.000 0.983 97 V HN 0.764 nan 8.190 nan 0.000 0.459 98 S N 5.980 121.618 115.700 -0.104 0.000 2.356 98 S HA 0.608 5.078 4.470 0.000 0.000 0.171 98 S C -0.923 173.658 174.600 -0.031 0.000 1.399 98 S CA -0.380 57.789 58.200 -0.052 0.000 1.225 98 S CB -0.163 63.011 63.200 -0.043 0.000 1.271 98 S HN 0.551 nan 8.310 nan 0.000 0.427 99 I N 2.564 123.132 120.570 -0.004 0.000 2.689 99 I HA 0.526 4.696 4.170 0.000 0.000 0.299 99 I C -0.319 175.832 176.117 0.055 0.000 1.059 99 I CA -0.675 60.647 61.300 0.035 0.000 1.055 99 I CB 2.310 40.361 38.000 0.085 0.000 1.243 99 I HN 0.399 nan 8.210 nan 0.000 0.425 100 Q N 4.017 123.851 119.800 0.057 0.000 2.321 100 Q HA 0.447 4.787 4.340 0.000 0.000 0.270 100 Q C -1.952 174.092 176.000 0.074 0.000 1.032 100 Q CA -0.584 55.258 55.803 0.066 0.000 0.784 100 Q CB 2.443 31.209 28.738 0.046 0.000 1.264 100 Q HN 0.672 nan 8.270 nan 0.000 0.448 101 D N 0.902 121.357 120.400 0.091 0.000 2.896 101 D HA 0.302 4.942 4.640 0.000 0.000 0.241 101 D C -0.322 176.026 176.300 0.079 0.000 1.188 101 D CA -0.324 53.729 54.000 0.088 0.000 0.879 101 D CB 1.996 42.865 40.800 0.114 0.000 1.553 101 D HN 0.409 nan 8.370 nan 0.000 0.515 102 S N 1.554 117.290 115.700 0.060 0.000 2.528 102 S HA -0.031 4.439 4.470 0.000 0.000 0.219 102 S C 1.371 176.001 174.600 0.050 0.000 0.985 102 S CA 0.120 58.351 58.200 0.051 0.000 0.914 102 S CB 0.204 63.426 63.200 0.036 0.000 0.776 102 S HN 0.478 nan 8.310 nan 0.000 0.526 103 Q N 1.076 120.908 119.800 0.053 0.000 2.178 103 Q HA 0.263 4.603 4.340 0.000 0.000 0.195 103 Q C 1.145 177.186 176.000 0.070 0.000 0.960 103 Q CA 0.276 56.107 55.803 0.046 0.000 0.843 103 Q CB -0.600 28.154 28.738 0.027 0.000 0.927 103 Q HN 0.669 nan 8.270 nan 0.000 0.487 104 I N -0.773 119.852 120.570 0.092 0.000 2.892 104 I HA 0.275 4.445 4.170 0.000 0.000 0.287 104 I C 0.357 176.524 176.117 0.084 0.000 1.205 104 I CA -0.073 61.292 61.300 0.109 0.000 1.409 104 I CB 0.707 38.772 38.000 0.108 0.000 1.367 104 I HN -0.136 nan 8.210 nan 0.000 0.597 105 S N 3.333 119.067 115.700 0.057 0.000 2.638 105 S HA 0.606 5.076 4.470 0.000 0.000 0.274 105 S C -0.017 174.535 174.600 -0.080 0.000 1.157 105 S CA -0.923 57.294 58.200 0.027 0.000 0.826 105 S CB 1.610 64.853 63.200 0.072 0.000 1.139 105 S HN 0.712 nan 8.310 nan 0.000 0.474 106 L N 2.168 123.283 121.223 -0.181 0.000 2.728 106 L HA 0.452 4.792 4.340 0.000 0.000 0.238 106 L C -0.190 176.319 176.870 -0.603 0.000 1.143 106 L CA -0.061 54.543 54.840 -0.394 0.000 0.937 106 L CB -0.055 41.743 42.059 -0.435 0.000 1.225 106 L HN 0.527 nan 8.230 nan 0.000 0.507 107 H N -0.476 118.596 119.070 0.004 0.000 2.961 107 H HA 0.584 5.140 4.556 0.000 0.000 0.371 107 H C 0.330 175.670 175.328 0.020 0.000 1.190 107 H CA 0.009 56.063 56.048 0.009 0.000 1.138 107 H CB 1.908 31.679 29.762 0.015 0.000 1.816 107 H HN 0.080 nan 8.280 nan 0.000 0.551 108 G N 1.432 110.319 108.800 0.145 0.000 2.642 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 108 G C -1.781 173.172 174.900 0.089 0.000 1.338 108 G CA -0.163 44.997 45.100 0.099 0.000 0.883 108 G HN 0.492 nan 8.290 nan 0.000 0.570 109 P HA 0.008 nan 4.420 nan 0.000 0.218 109 P C 1.277 178.693 177.300 0.194 0.000 1.149 109 P CA 1.512 64.677 63.100 0.109 0.000 0.817 109 P CB -0.073 31.669 31.700 0.070 0.000 0.785 110 N N -1.206 117.600 118.700 0.176 0.000 2.314 110 N HA 0.021 4.761 4.740 0.000 0.000 0.200 110 N C 0.125 175.783 175.510 0.247 0.000 1.135 110 N CA 0.209 53.428 53.050 0.283 0.000 0.835 110 N CB -0.529 38.050 38.487 0.153 0.000 0.989 110 N HN 0.001 nan 8.380 nan 0.000 0.478 111 S N 0.782 116.541 115.700 0.098 0.000 2.537 111 S HA 0.076 4.546 4.470 0.000 0.000 0.286 111 S C 1.394 175.849 174.600 -0.242 0.000 1.299 111 S CA -0.446 57.716 58.200 -0.063 0.000 1.067 111 S CB 0.171 63.328 63.200 -0.072 0.000 0.864 111 S HN 0.363 nan 8.310 nan 0.000 0.494 112 I N 3.403 123.794 120.570 -0.298 0.000 3.883 112 I HA 0.361 4.531 4.170 0.000 0.000 0.326 112 I C -0.098 175.778 176.117 -0.401 0.000 1.283 112 I CA -0.545 60.484 61.300 -0.451 0.000 1.161 112 I CB -0.002 37.744 38.000 -0.422 0.000 1.012 112 I HN 0.384 nan 8.210 nan 0.000 0.421 113 I N 3.888 124.274 120.570 -0.308 0.000 2.741 113 I HA 0.059 4.229 4.170 0.000 0.000 0.288 113 I C 1.565 177.563 176.117 -0.197 0.000 1.192 113 I CA 1.374 62.537 61.300 -0.229 0.000 1.426 113 I CB -0.526 37.374 38.000 -0.167 0.000 1.367 113 I HN 0.627 nan 8.210 nan 0.000 0.563 114 G N 6.110 114.815 108.800 -0.157 0.000 2.159 114 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 114 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 114 G C 0.614 175.441 174.900 -0.123 0.000 0.977 114 G CA -0.030 45.003 45.100 -0.112 0.000 0.652 114 G HN 0.614 nan 8.290 nan 0.000 0.531 115 R N -0.706 119.677 120.500 -0.196 0.000 2.730 115 R HA 0.724 5.064 4.340 0.000 0.000 0.228 115 R C -0.509 175.715 176.300 -0.127 0.000 1.312 115 R CA -0.290 55.693 56.100 -0.196 0.000 1.093 115 R CB 0.538 30.613 30.300 -0.374 0.000 1.583 115 R HN 0.121 nan 8.270 nan 0.000 0.535 116 T N 1.455 115.961 114.554 -0.080 0.000 2.812 116 T HA 0.291 4.641 4.350 0.000 0.000 0.282 116 T C -0.550 174.137 174.700 -0.021 0.000 0.990 116 T CA -0.636 61.441 62.100 -0.038 0.000 0.960 116 T CB 1.067 69.931 68.868 -0.007 0.000 0.948 116 T HN 0.191 nan 8.240 nan 0.000 0.438 117 L N 4.452 125.651 121.223 -0.039 0.000 2.305 117 L HA 0.613 4.953 4.340 0.000 0.000 0.281 117 L C -0.968 175.859 176.870 -0.070 0.000 1.085 117 L CA -0.365 54.441 54.840 -0.056 0.000 0.813 117 L CB 0.830 42.876 42.059 -0.021 0.000 1.157 117 L HN 0.396 nan 8.230 nan 0.000 0.436 118 V N 5.451 125.330 119.914 -0.059 0.000 2.588 118 V HA 0.361 4.481 4.120 0.000 0.000 0.304 118 V C -0.130 175.956 176.094 -0.013 0.000 1.042 118 V CA -0.680 61.561 62.300 -0.098 0.000 0.877 118 V CB 2.195 33.842 31.823 -0.293 0.000 0.996 118 V HN 0.465 nan 8.190 nan 0.000 0.425 119 V N 4.571 124.476 119.914 -0.014 0.000 2.481 119 V HA 0.469 4.589 4.120 0.000 0.000 0.286 119 V C -0.059 176.049 176.094 0.024 0.000 1.042 119 V CA -0.588 61.787 62.300 0.125 0.000 0.928 119 V CB 1.165 33.063 31.823 0.124 0.000 0.986 119 V HN 0.799 nan 8.190 nan 0.000 0.462 120 H N 2.355 121.552 119.070 0.212 0.000 2.567 120 H HA 0.447 5.003 4.556 0.000 0.000 0.345 120 H C 0.959 176.461 175.328 0.291 0.000 1.169 120 H CA -0.108 56.079 56.048 0.231 0.000 1.227 120 H CB 2.295 32.222 29.762 0.274 0.000 1.607 120 H HN 0.685 nan 8.280 nan 0.000 0.534 121 A N 2.097 125.113 122.820 0.326 0.000 1.898 121 A HA -0.094 4.226 4.320 0.000 0.000 0.216 121 A C 0.428 178.091 177.584 0.131 0.000 1.181 121 A CA 1.252 53.446 52.037 0.262 0.000 0.620 121 A CB 0.006 19.102 19.000 0.161 0.000 0.819 121 A HN 0.627 nan 8.150 nan 0.000 0.442 122 D N -1.439 119.031 120.400 0.117 0.000 2.392 122 D HA 0.485 5.125 4.640 0.000 0.000 0.246 122 D C -2.906 173.398 176.300 0.006 0.000 1.013 122 D CA -1.902 52.103 54.000 0.009 0.000 0.993 122 D CB 0.340 41.170 40.800 0.050 0.000 1.219 122 D HN -0.105 nan 8.370 nan 0.000 0.538 123 P HA 0.038 nan 4.420 nan 0.000 0.268 123 P C -0.368 176.978 177.300 0.078 0.000 1.205 123 P CA -0.061 63.047 63.100 0.014 0.000 0.771 123 P CB 0.441 32.141 31.700 -0.000 0.000 0.858 124 D N 2.210 122.683 120.400 0.121 0.000 2.317 124 D HA -0.004 4.636 4.640 0.000 0.000 0.252 124 D C 0.416 176.807 176.300 0.151 0.000 1.174 124 D CA -0.184 53.931 54.000 0.191 0.000 0.866 124 D CB 0.368 41.359 40.800 0.319 0.000 1.127 124 D HN 0.305 nan 8.370 nan 0.000 0.467 125 D N 3.923 124.404 120.400 0.134 0.000 2.336 125 D HA -0.055 4.585 4.640 0.000 0.000 0.229 125 D C 1.210 177.562 176.300 0.087 0.000 1.061 125 D CA -0.124 53.929 54.000 0.088 0.000 0.875 125 D CB -0.587 40.248 40.800 0.059 0.000 0.904 125 D HN 0.579 nan 8.370 nan 0.000 0.525 126 L N -1.612 119.702 121.223 0.152 0.000 4.232 126 L HA -0.233 4.107 4.340 0.000 0.000 0.415 126 L C 1.317 178.193 176.870 0.011 0.000 1.168 126 L CA 0.239 55.118 54.840 0.064 0.000 0.966 126 L CB -2.220 39.848 42.059 0.015 0.000 2.052 126 L HN 0.415 nan 8.230 nan 0.000 0.887 127 G N -0.420 108.445 108.800 0.108 0.000 2.143 127 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 127 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 127 G C 0.225 175.103 174.900 -0.036 0.000 0.981 127 G CA 0.263 45.391 45.100 0.047 0.000 0.665 127 G HN 0.378 nan 8.290 nan 0.000 0.528 128 L N 0.492 121.691 121.223 -0.040 0.000 3.141 128 L HA 0.486 4.826 4.340 0.000 0.000 0.267 128 L C 1.893 178.706 176.870 -0.095 0.000 1.281 128 L CA 0.455 55.257 54.840 -0.063 0.000 1.037 128 L CB 0.551 42.589 42.059 -0.036 0.000 1.407 128 L HN 0.206 nan 8.230 nan 0.000 0.566 129 G N -1.133 107.554 108.800 -0.189 0.000 2.921 129 G HA2 0.335 4.295 3.960 0.000 0.000 0.213 129 G HA3 0.335 4.295 3.960 0.000 0.000 0.213 129 G C 1.117 175.728 174.900 -0.482 0.000 1.143 129 G CA 0.522 45.456 45.100 -0.277 0.000 0.764 129 G HN 0.426 nan 8.290 nan 0.000 0.542 130 G N 0.114 108.634 108.800 -0.467 0.000 2.140 130 G HA2 0.002 3.962 3.960 0.000 0.000 0.211 130 G HA3 0.002 3.962 3.960 0.000 0.000 0.211 130 G C -0.062 174.720 174.900 -0.198 0.000 1.013 130 G CA 0.329 45.274 45.100 -0.259 0.000 0.705 130 G HN 1.314 nan 8.290 nan 0.000 0.508 131 H N -4.358 114.713 119.070 0.003 0.000 2.932 131 H HA 0.671 5.227 4.556 0.000 0.000 0.307 131 H C 0.743 176.070 175.328 -0.002 0.000 1.391 131 H CA -0.356 55.691 56.048 -0.001 0.000 1.130 131 H CB 0.195 29.956 29.762 -0.002 0.000 1.836 131 H HN -0.112 nan 8.280 nan 0.000 0.522 132 E N 0.223 120.526 120.200 0.171 0.000 2.058 132 E HA -0.124 4.226 4.350 0.000 0.000 0.194 132 E C 1.842 178.499 176.600 0.095 0.000 0.997 132 E CA 1.311 57.766 56.400 0.091 0.000 0.801 132 E CB 0.026 29.761 29.700 0.059 0.000 0.746 132 E HN 0.555 nan 8.360 nan 0.000 0.450 133 L N 0.620 121.936 121.223 0.156 0.000 2.046 133 L HA -0.167 4.173 4.340 0.000 0.000 0.208 133 L C 2.761 179.690 176.870 0.098 0.000 1.077 133 L CA 0.898 55.799 54.840 0.102 0.000 0.747 133 L CB -0.423 41.675 42.059 0.065 0.000 0.896 133 L HN 0.128 nan 8.230 nan 0.000 0.432 134 S N -0.085 115.735 115.700 0.200 0.000 2.365 134 S HA -0.180 4.290 4.470 0.000 0.000 0.225 134 S C 1.729 176.348 174.600 0.031 0.000 1.039 134 S CA 1.351 59.565 58.200 0.024 0.000 1.033 134 S CB -0.015 63.031 63.200 -0.257 0.000 0.887 134 S HN 0.252 nan 8.310 nan 0.000 0.447 135 K N 0.795 121.208 120.400 0.022 0.000 2.522 135 K HA 0.172 4.492 4.320 0.000 0.000 0.194 135 K C 1.005 177.639 176.600 0.056 0.000 1.026 135 K CA 0.366 56.674 56.287 0.035 0.000 1.119 135 K CB -0.038 32.465 32.500 0.004 0.000 0.856 135 K HN 0.432 nan 8.250 nan 0.000 0.513 136 T N -0.954 113.607 114.554 0.013 0.000 3.174 136 T HA -0.039 4.311 4.350 0.000 0.000 0.252 136 T C 1.621 176.177 174.700 -0.239 0.000 0.984 136 T CA 0.850 62.938 62.100 -0.021 0.000 1.113 136 T CB 0.406 69.243 68.868 -0.053 0.000 1.088 136 T HN 0.332 nan 8.240 nan 0.000 0.442 137 T N -1.360 112.951 114.554 -0.405 0.000 3.004 137 T HA 0.454 4.804 4.350 0.000 0.000 0.266 137 T C 1.710 175.987 174.700 -0.704 0.000 0.986 137 T CA 0.918 62.635 62.100 -0.638 0.000 0.902 137 T CB 0.357 69.017 68.868 -0.346 0.000 1.118 137 T HN 0.625 nan 8.240 nan 0.000 0.522 138 G N 2.466 110.930 108.800 -0.560 0.000 2.153 138 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 138 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 138 G C 0.341 175.233 174.900 -0.015 0.000 0.994 138 G CA 0.175 45.176 45.100 -0.165 0.000 0.698 138 G HN 0.778 nan 8.290 nan 0.000 0.521 139 N N -2.047 116.638 118.700 -0.025 0.000 2.708 139 N HA -0.225 4.515 4.740 0.000 0.000 0.249 139 N C 1.489 177.026 175.510 0.045 0.000 1.097 139 N CA 1.445 54.517 53.050 0.038 0.000 0.710 139 N CB -1.064 37.491 38.487 0.114 0.000 1.032 139 N HN 1.452 nan 8.380 nan 0.000 0.551 140 A N -0.132 122.700 122.820 0.019 0.000 2.209 140 A HA 0.429 4.749 4.320 0.000 0.000 0.212 140 A C 1.817 179.503 177.584 0.170 0.000 1.158 140 A CA 1.377 53.461 52.037 0.078 0.000 0.742 140 A CB -0.502 18.517 19.000 0.032 0.000 0.790 140 A HN 1.047 nan 8.150 nan 0.000 0.472 141 G N -1.264 107.625 108.800 0.149 0.000 2.552 141 G HA2 0.084 4.044 3.960 0.000 0.000 0.265 141 G HA3 0.084 4.044 3.960 0.000 0.000 0.265 141 G C 0.686 175.766 174.900 0.299 0.000 1.234 141 G CA -0.077 45.130 45.100 0.179 0.000 0.944 141 G HN 1.542 nan 8.290 nan 0.000 0.568 142 G N -0.375 108.544 108.800 0.200 0.000 2.664 142 G HA2 0.477 4.437 3.960 0.000 0.000 0.242 142 G HA3 0.477 4.437 3.960 0.000 0.000 0.242 142 G C 0.273 175.227 174.900 0.090 0.000 1.225 142 G CA 0.037 45.221 45.100 0.141 0.000 0.849 142 G HN 0.741 nan 8.290 nan 0.000 0.581 143 R N 0.919 121.392 120.500 -0.045 0.000 2.204 143 R HA 0.224 4.564 4.340 0.000 0.000 0.341 143 R C 1.103 177.333 176.300 -0.117 0.000 1.035 143 R CA -0.319 55.644 56.100 -0.229 0.000 0.887 143 R CB 0.889 31.033 30.300 -0.260 0.000 1.114 143 R HN 0.666 nan 8.270 nan 0.000 0.473 144 I N -1.361 119.158 120.570 -0.086 0.000 3.427 144 I HA 0.376 4.546 4.170 0.000 0.000 0.288 144 I C 0.446 176.534 176.117 -0.048 0.000 1.249 144 I CA 0.091 61.372 61.300 -0.032 0.000 1.421 144 I CB 0.561 38.572 38.000 0.019 0.000 1.086 144 I HN 0.369 nan 8.210 nan 0.000 0.448 145 A N 0.652 123.429 122.820 -0.072 0.000 2.605 145 A HA 0.733 5.053 4.320 0.000 0.000 0.294 145 A C -0.918 176.618 177.584 -0.080 0.000 1.062 145 A CA -0.164 51.837 52.037 -0.061 0.000 0.682 145 A CB 1.008 19.985 19.000 -0.038 0.000 1.278 145 A HN 0.597 nan 8.150 nan 0.000 0.410 146 c N -0.704 117.856 118.600 -0.067 0.000 3.307 146 c HA 1.039 5.609 4.570 0.000 0.000 0.333 146 c C 0.071 174.133 174.090 -0.047 0.000 1.291 146 c CA 0.014 56.300 56.329 -0.071 0.000 1.273 146 c CB 1.213 43.659 42.510 -0.107 0.000 1.580 146 c HN 2.442 nan 8.230 nan 0.000 0.481 147 G N 0.101 108.878 108.800 -0.038 0.000 2.660 147 G HA2 0.670 4.630 3.960 0.000 0.000 0.290 147 G HA3 0.670 4.630 3.960 0.000 0.000 0.290 147 G C -1.614 173.270 174.900 -0.027 0.000 1.432 147 G CA -0.574 44.509 45.100 -0.028 0.000 0.807 147 G HN 1.268 nan 8.290 nan 0.000 0.485 148 V N 0.885 120.784 119.914 -0.026 0.000 2.546 148 V HA 0.333 4.453 4.120 0.000 0.000 0.284 148 V C 0.355 176.426 176.094 -0.038 0.000 1.050 148 V CA -0.378 61.901 62.300 -0.034 0.000 0.981 148 V CB 1.350 33.156 31.823 -0.028 0.000 0.990 148 V HN 0.525 nan 8.190 nan 0.000 0.474 149 I N 4.246 124.771 120.570 -0.075 0.000 2.337 149 I HA 0.477 4.647 4.170 0.000 0.000 0.291 149 I C 0.911 176.975 176.117 -0.089 0.000 1.046 149 I CA 0.462 61.702 61.300 -0.099 0.000 1.324 149 I CB 0.710 38.552 38.000 -0.263 0.000 1.409 149 I HN 0.742 nan 8.210 nan 0.000 0.494 150 G N 6.265 115.043 108.800 -0.037 0.000 2.473 150 G HA2 0.677 4.637 3.960 0.000 0.000 0.321 150 G HA3 0.677 4.637 3.960 0.000 0.000 0.321 150 G C -0.609 174.288 174.900 -0.004 0.000 1.200 150 G CA -0.876 44.209 45.100 -0.025 0.000 0.963 150 G HN 0.405 nan 8.290 nan 0.000 0.483 151 L N 0.686 121.905 121.223 -0.007 0.000 2.453 151 L HA 0.434 4.774 4.340 0.000 0.000 0.272 151 L C 0.899 177.794 176.870 0.043 0.000 1.182 151 L CA -0.050 54.797 54.840 0.012 0.000 0.858 151 L CB 0.828 42.890 42.059 0.005 0.000 1.120 151 L HN 0.605 nan 8.230 nan 0.000 0.474 152 A N 3.742 126.602 122.820 0.067 0.000 2.384 152 A HA 0.513 4.833 4.320 0.000 0.000 0.312 152 A C -0.617 177.010 177.584 0.072 0.000 1.113 152 A CA -0.811 51.279 52.037 0.088 0.000 0.779 152 A CB 1.196 20.285 19.000 0.147 0.000 1.307 152 A HN 0.667 nan 8.150 nan 0.000 0.436 153 K N 1.292 121.731 120.400 0.065 0.000 2.350 153 K HA 0.429 4.749 4.320 0.000 0.000 0.279 153 K C 0.485 177.112 176.600 0.045 0.000 1.027 153 K CA 0.626 56.942 56.287 0.048 0.000 0.969 153 K CB -0.167 32.357 32.500 0.039 0.000 0.954 153 K HN 1.244 nan 8.250 nan 0.000 0.474 154 I N 0.000 120.593 120.570 0.038 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.320 61.300 0.033 0.000 1.566 154 I CB 0.000 38.011 38.000 0.018 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494